Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7156. 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 19-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) am1 geom=connectivity integral=grid=ultrafin e ---------------------------------------------------------------------- 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 -0.25546 1.01086 0.78401 C -0.00183 1.04783 -0.71469 C -0.66031 0.24173 -1.57096 C -1.18733 0.24708 1.32158 H 0.12179 2.1446 0.99905 H 0.45308 2.15448 -0.7901 C 1.56398 -0.49719 -0.74879 C 0.40186 -1.37044 -0.5161 C 0.15205 -1.42374 0.81718 C 1.13347 -0.53742 1.50074 O 2.00843 -0.11946 0.50934 O 1.38578 -0.50217 2.65244 O 2.22335 -0.4239 -1.72407 C -2.07128 -0.24844 -1.2396 C -2.40011 -0.26226 0.48294 H -2.50044 -1.06909 -1.77557 H -2.48202 0.67211 -1.59847 H -2.91393 0.65521 0.68075 H -2.9911 -1.08773 0.82092 H -0.36448 0.07639 -2.58587 H 0.48338 -2.41907 0.95325 H 0.78566 -2.3916 -0.53556 H -1.27417 0.07033 2.3733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5205 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3194 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.214 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3478 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1989 calculate D2E/DX2 analytically ! ! R6 R(3,8) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.53 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.07 calculate D2E/DX2 analytically ! ! R9 R(4,9) 2.2 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.56 calculate D2E/DX2 analytically ! ! R11 R(4,23) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4721 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3868 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.1795 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.3575 calculate D2E/DX2 analytically ! ! R16 R(8,22) 1.0911 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.4886 calculate D2E/DX2 analytically ! ! R18 R(9,21) 1.0578 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.3868 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.1795 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.7537 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.07 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.07 calculate D2E/DX2 analytically ! ! R25 R(15,19) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 122.2428 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 95.7423 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 133.4647 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.0173 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 98.496 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 134.2259 calculate D2E/DX2 analytically ! ! A7 A(2,3,8) 84.1331 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.3029 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 124.0516 calculate D2E/DX2 analytically ! ! A10 A(8,3,14) 96.1212 calculate D2E/DX2 analytically ! ! A11 A(8,3,20) 102.0096 calculate D2E/DX2 analytically ! ! A12 A(14,3,20) 114.2602 calculate D2E/DX2 analytically ! ! A13 A(1,4,9) 85.1951 calculate D2E/DX2 analytically ! ! A14 A(1,4,15) 121.2699 calculate D2E/DX2 analytically ! ! A15 A(1,4,23) 123.6031 calculate D2E/DX2 analytically ! ! A16 A(9,4,15) 95.859 calculate D2E/DX2 analytically ! ! A17 A(9,4,23) 98.5872 calculate D2E/DX2 analytically ! ! A18 A(15,4,23) 114.2914 calculate D2E/DX2 analytically ! ! A19 A(8,7,11) 105.7342 calculate D2E/DX2 analytically ! ! A20 A(8,7,13) 127.505 calculate D2E/DX2 analytically ! ! A21 A(11,7,13) 123.6454 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 82.5685 calculate D2E/DX2 analytically ! ! A23 A(3,8,9) 114.258 calculate D2E/DX2 analytically ! ! A24 A(3,8,22) 147.9004 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 108.8925 calculate D2E/DX2 analytically ! ! A26 A(7,8,22) 105.9417 calculate D2E/DX2 analytically ! ! A27 A(9,8,22) 92.6077 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 107.902 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 81.02 calculate D2E/DX2 analytically ! ! A30 A(4,9,21) 151.14 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 107.8359 calculate D2E/DX2 analytically ! ! A32 A(8,9,21) 96.0644 calculate D2E/DX2 analytically ! ! A33 A(10,9,21) 107.1366 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 105.494 calculate D2E/DX2 analytically ! ! A35 A(9,10,12) 127.3855 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 123.6454 calculate D2E/DX2 analytically ! ! A37 A(7,11,10) 111.363 calculate D2E/DX2 analytically ! ! A38 A(3,14,15) 112.8404 calculate D2E/DX2 analytically ! ! A39 A(3,14,16) 120.4718 calculate D2E/DX2 analytically ! ! A40 A(3,14,17) 90.3291 calculate D2E/DX2 analytically ! ! A41 A(15,14,16) 114.2522 calculate D2E/DX2 analytically ! ! A42 A(15,14,17) 105.3211 calculate D2E/DX2 analytically ! ! A43 A(16,14,17) 109.7476 calculate D2E/DX2 analytically ! ! A44 A(4,15,14) 112.3147 calculate D2E/DX2 analytically ! ! A45 A(4,15,18) 89.6548 calculate D2E/DX2 analytically ! ! A46 A(4,15,19) 120.7616 calculate D2E/DX2 analytically ! ! A47 A(14,15,18) 105.3593 calculate D2E/DX2 analytically ! ! A48 A(14,15,19) 114.8284 calculate D2E/DX2 analytically ! ! A49 A(18,15,19) 109.7476 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -4.1061 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 153.5853 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -155.8522 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 1.8392 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,9) 71.7173 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,15) -22.2279 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,23) 168.8432 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -148.7449 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,15) 117.3099 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,23) -51.619 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -65.0564 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) 28.619 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) -165.6018 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,8) 146.5382 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,14) -119.7863 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,20) 45.9928 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,7) -48.5289 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,9) 58.8916 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,22) -156.7876 calculate D2E/DX2 analytically ! ! D20 D(14,3,8,7) -168.4704 calculate D2E/DX2 analytically ! ! D21 D(14,3,8,9) -61.05 calculate D2E/DX2 analytically ! ! D22 D(14,3,8,22) 83.2708 calculate D2E/DX2 analytically ! ! D23 D(20,3,8,7) 75.0871 calculate D2E/DX2 analytically ! ! D24 D(20,3,8,9) -177.4925 calculate D2E/DX2 analytically ! ! D25 D(20,3,8,22) -33.1717 calculate D2E/DX2 analytically ! ! D26 D(2,3,14,15) -24.5833 calculate D2E/DX2 analytically ! ! D27 D(2,3,14,16) -164.4857 calculate D2E/DX2 analytically ! ! D28 D(2,3,14,17) 82.2228 calculate D2E/DX2 analytically ! ! D29 D(8,3,14,15) 62.1837 calculate D2E/DX2 analytically ! ! D30 D(8,3,14,16) -77.7188 calculate D2E/DX2 analytically ! ! D31 D(8,3,14,17) 168.9897 calculate D2E/DX2 analytically ! ! D32 D(20,3,14,15) 168.3169 calculate D2E/DX2 analytically ! ! D33 D(20,3,14,16) 28.4145 calculate D2E/DX2 analytically ! ! D34 D(20,3,14,17) -84.877 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,8) -56.2275 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,10) 49.724 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,21) 159.0716 calculate D2E/DX2 analytically ! ! D38 D(15,4,9,8) 64.7706 calculate D2E/DX2 analytically ! ! D39 D(15,4,9,10) 170.7221 calculate D2E/DX2 analytically ! ! D40 D(15,4,9,21) -79.9303 calculate D2E/DX2 analytically ! ! D41 D(23,4,9,8) -179.5254 calculate D2E/DX2 analytically ! ! D42 D(23,4,9,10) -73.5739 calculate D2E/DX2 analytically ! ! D43 D(23,4,9,21) 35.7737 calculate D2E/DX2 analytically ! ! D44 D(1,4,15,14) 21.7771 calculate D2E/DX2 analytically ! ! D45 D(1,4,15,18) -84.7127 calculate D2E/DX2 analytically ! ! D46 D(1,4,15,19) 162.3564 calculate D2E/DX2 analytically ! ! D47 D(9,4,15,14) -66.1486 calculate D2E/DX2 analytically ! ! D48 D(9,4,15,18) -172.6384 calculate D2E/DX2 analytically ! ! D49 D(9,4,15,19) 74.4308 calculate D2E/DX2 analytically ! ! D50 D(23,4,15,14) -168.3291 calculate D2E/DX2 analytically ! ! D51 D(23,4,15,18) 85.1811 calculate D2E/DX2 analytically ! ! D52 D(23,4,15,19) -27.7497 calculate D2E/DX2 analytically ! ! D53 D(11,7,8,3) 116.4558 calculate D2E/DX2 analytically ! ! D54 D(11,7,8,9) 3.2971 calculate D2E/DX2 analytically ! ! D55 D(11,7,8,22) -95.2004 calculate D2E/DX2 analytically ! ! D56 D(13,7,8,3) -83.1849 calculate D2E/DX2 analytically ! ! D57 D(13,7,8,9) 163.6565 calculate D2E/DX2 analytically ! ! D58 D(13,7,8,22) 65.1589 calculate D2E/DX2 analytically ! ! D59 D(8,7,11,10) -7.55 calculate D2E/DX2 analytically ! ! D60 D(13,7,11,10) -168.869 calculate D2E/DX2 analytically ! ! D61 D(3,8,9,4) -2.3578 calculate D2E/DX2 analytically ! ! D62 D(3,8,9,10) -88.4371 calculate D2E/DX2 analytically ! ! D63 D(3,8,9,21) 161.3534 calculate D2E/DX2 analytically ! ! D64 D(7,8,9,4) 87.8872 calculate D2E/DX2 analytically ! ! D65 D(7,8,9,10) 1.8079 calculate D2E/DX2 analytically ! ! D66 D(7,8,9,21) -108.4016 calculate D2E/DX2 analytically ! ! D67 D(22,8,9,4) -164.2832 calculate D2E/DX2 analytically ! ! D68 D(22,8,9,10) 109.6374 calculate D2E/DX2 analytically ! ! D69 D(22,8,9,21) -0.572 calculate D2E/DX2 analytically ! ! D70 D(4,9,10,11) -112.2769 calculate D2E/DX2 analytically ! ! D71 D(4,9,10,12) 88.4257 calculate D2E/DX2 analytically ! ! D72 D(8,9,10,11) -6.251 calculate D2E/DX2 analytically ! ! D73 D(8,9,10,12) -165.5485 calculate D2E/DX2 analytically ! ! D74 D(21,9,10,11) 96.1848 calculate D2E/DX2 analytically ! ! D75 D(21,9,10,12) -63.1126 calculate D2E/DX2 analytically ! ! D76 D(9,10,11,7) 8.5885 calculate D2E/DX2 analytically ! ! D77 D(12,10,11,7) 168.869 calculate D2E/DX2 analytically ! ! D78 D(3,14,15,4) 0.7252 calculate D2E/DX2 analytically ! ! D79 D(3,14,15,18) 96.809 calculate D2E/DX2 analytically ! ! D80 D(3,14,15,19) -142.3162 calculate D2E/DX2 analytically ! ! D81 D(16,14,15,4) 143.2179 calculate D2E/DX2 analytically ! ! D82 D(16,14,15,18) -120.6983 calculate D2E/DX2 analytically ! ! D83 D(16,14,15,19) 0.1765 calculate D2E/DX2 analytically ! ! D84 D(17,14,15,4) -96.2739 calculate D2E/DX2 analytically ! ! D85 D(17,14,15,18) -0.19 calculate D2E/DX2 analytically ! ! D86 D(17,14,15,19) 120.6847 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 -0.255457 1.010863 0.784010 2 6 0 -0.001828 1.047827 -0.714687 3 6 0 -0.660311 0.241728 -1.570955 4 6 0 -1.187327 0.247080 1.321581 5 1 0 0.121788 2.144599 0.999049 6 1 0 0.453079 2.154478 -0.790101 7 6 0 1.563977 -0.497195 -0.748789 8 6 0 0.401856 -1.370438 -0.516099 9 6 0 0.152049 -1.423742 0.817176 10 6 0 1.133466 -0.537423 1.500739 11 8 0 2.008432 -0.119461 0.509344 12 8 0 1.385779 -0.502166 2.652437 13 8 0 2.223346 -0.423901 -1.724070 14 6 0 -2.071282 -0.248443 -1.239605 15 6 0 -2.400113 -0.262263 0.482938 16 1 0 -2.500442 -1.069089 -1.775573 17 1 0 -2.482019 0.672108 -1.598467 18 1 0 -2.913928 0.655213 0.680752 19 1 0 -2.991099 -1.087735 0.820920 20 1 0 -0.364481 0.076388 -2.585868 21 1 0 0.483385 -2.419070 0.953250 22 1 0 0.785662 -2.391603 -0.535558 23 1 0 -1.274169 0.070329 2.373302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520456 0.000000 3 C 2.510246 1.347810 0.000000 4 C 1.319367 2.488572 2.940160 0.000000 5 H 1.214049 2.038401 3.292039 2.327744 0.000000 6 H 2.070678 1.198877 2.346909 3.284555 1.819590 7 C 2.816745 2.200000 2.483832 3.522790 3.480506 8 C 2.791583 2.459757 2.200000 2.918721 3.837916 9 C 2.468697 2.911861 3.022729 2.200000 3.573102 10 C 2.200000 2.951275 3.641431 2.456344 2.910057 11 O 2.545245 2.627158 3.402983 3.317674 2.987508 12 O 2.911002 3.957961 4.751516 2.992227 3.367006 13 O 3.807030 2.852409 2.963441 4.621568 4.292914 14 C 2.996345 2.497697 1.530000 2.754376 3.943067 15 C 2.512179 2.983691 2.738503 1.560000 3.524109 16 H 3.989689 3.442366 2.268522 3.612330 4.990231 17 H 3.278495 2.659621 1.872059 3.222352 3.961709 18 H 2.684142 3.252956 3.212468 1.886368 3.396345 19 H 3.448074 3.981765 3.594595 2.299127 4.491078 20 H 3.498743 2.139283 1.070000 3.996794 4.167203 21 H 3.512687 3.877734 3.841809 3.167855 4.578202 22 H 3.794992 3.532974 3.177628 3.782102 4.834551 23 H 2.109082 3.479946 3.995418 1.070000 2.853045 6 7 8 9 10 6 H 0.000000 7 C 2.875269 0.000000 8 C 3.535920 1.472149 0.000000 9 C 3.934161 2.303101 1.357522 0.000000 10 C 3.599613 2.290706 2.301479 1.488624 0.000000 11 O 3.046060 1.386767 2.279816 2.289556 1.386767 12 O 4.447332 3.405895 3.429522 2.395741 1.179539 13 O 3.264074 1.179539 2.381795 3.427518 3.405895 14 C 3.514040 3.676667 2.810471 3.248827 4.226512 15 C 3.949933 4.157686 3.174454 2.823877 3.687521 16 H 4.481721 4.230939 3.178116 3.726102 4.921603 17 H 3.386101 4.296429 3.695978 4.143215 4.913225 18 H 3.968368 4.839759 4.065728 3.706870 4.298391 19 H 4.996969 4.854013 3.657826 3.161059 4.216283 20 H 2.865596 2.724482 2.639038 3.754717 4.395562 21 H 4.894644 2.785358 1.807004 1.057817 2.064691 22 H 4.565332 2.059132 1.091084 1.779918 2.775870 23 H 4.163434 4.257300 3.637788 2.586092 2.632002 11 12 13 14 15 11 O 0.000000 12 O 2.264290 0.000000 13 O 2.264290 4.456619 0.000000 14 C 4.440667 5.211874 4.325427 0.000000 15 C 4.410936 4.370040 5.125757 1.753703 0.000000 16 H 5.143208 5.918731 4.767923 1.070000 2.400397 17 H 5.023306 5.865915 4.832957 1.070000 2.282981 18 H 4.985894 4.869758 5.774014 2.283510 1.070000 19 H 5.101956 4.780628 5.840213 2.407538 1.070000 20 H 3.905049 5.553195 2.773054 2.197978 3.698115 21 H 2.794821 2.715893 3.765130 4.005815 3.631469 22 H 2.783813 3.754121 2.711337 3.640185 3.964919 23 H 3.779660 2.735139 5.409743 3.713502 2.225274 16 17 18 19 20 16 H 0.000000 17 H 1.750277 0.000000 18 H 3.029475 2.319843 0.000000 19 H 2.642511 3.034739 1.750277 0.000000 20 H 2.555587 2.411185 4.183961 4.456513 0.000000 21 H 4.262880 4.986006 4.589903 3.723171 4.412657 22 H 3.753021 4.603677 4.944641 4.219482 3.408457 23 H 4.473833 4.194757 2.428091 2.588214 5.041918 21 22 23 21 H 0.000000 22 H 1.519432 0.000000 23 H 3.361941 4.331913 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 -0.385512 -0.741450 1.192372 2 6 0 -0.556261 0.769375 1.186158 3 6 0 -1.297145 1.400939 0.254059 4 6 0 -1.014485 -1.524433 0.336768 5 1 0 -0.134057 -0.830404 2.376759 6 1 0 -0.305771 0.980680 2.339375 7 6 0 1.149973 1.215686 -0.128975 8 6 0 0.235242 0.660869 -1.140245 9 6 0 0.367134 -0.690111 -1.158235 10 6 0 1.356644 -1.065610 -0.111396 11 8 0 1.858917 0.133686 0.370821 12 8 0 1.903997 -2.102452 0.017742 13 8 0 1.501912 2.335860 -0.016458 14 6 0 -2.477855 0.687229 -0.407336 15 6 0 -2.321296 -1.059208 -0.376962 16 1 0 -2.911549 1.074061 -1.305762 17 1 0 -3.100563 0.929840 0.428292 18 1 0 -2.890577 -1.380098 0.470298 19 1 0 -2.671114 -1.557040 -1.257127 20 1 0 -1.266907 2.456017 0.078570 21 1 0 0.864793 -0.741411 -2.090266 22 1 0 0.744395 0.773220 -2.098684 23 1 0 -0.785902 -2.561325 0.204461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2491088 1.0098321 0.7124490 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 479.2528396342 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) = 0.291189638140 A.U. after 17 cycles NFock= 16 Conv=0.94D-08 -V/T= 1.0062 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=1.34D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.97D-03 Max=3.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.81D-04 Max=9.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.83D-04 Max=2.78D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.71D-05 Max=7.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=9.67D-06 Max=1.32D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.75D-06 Max=3.88D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=6.56D-07 Max=7.92D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 60 RMS=1.71D-07 Max=2.66D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 24 RMS=3.81D-08 Max=4.55D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=6.76D-09 Max=6.66D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.61038 -1.47856 -1.42192 -1.39147 -1.26340 Alpha occ. eigenvalues -- -1.21455 -1.13849 -0.97338 -0.90406 -0.85970 Alpha occ. eigenvalues -- -0.82133 -0.81410 -0.68963 -0.65922 -0.64537 Alpha occ. eigenvalues -- -0.64035 -0.62566 -0.59195 -0.57805 -0.57037 Alpha occ. eigenvalues -- -0.56611 -0.53763 -0.52791 -0.50785 -0.49861 Alpha occ. eigenvalues -- -0.48349 -0.45803 -0.45355 -0.45057 -0.41898 Alpha occ. eigenvalues -- -0.41074 -0.40320 -0.35508 -0.34234 Alpha virt. eigenvalues -- -0.05093 -0.01842 0.00878 0.05829 0.06023 Alpha virt. eigenvalues -- 0.08346 0.08528 0.09417 0.10821 0.11099 Alpha virt. eigenvalues -- 0.12315 0.12550 0.12842 0.13527 0.14207 Alpha virt. eigenvalues -- 0.14322 0.14606 0.15161 0.15671 0.16038 Alpha virt. eigenvalues -- 0.16336 0.16686 0.17881 0.18147 0.19172 Alpha virt. eigenvalues -- 0.21643 0.23522 0.24222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.240678 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.235940 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028829 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.036217 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.817204 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.820619 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 C 3.642941 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.245533 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.240984 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.645511 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.280905 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.269617 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.270435 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.124665 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.121899 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.880309 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.922682 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924334 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.879145 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.850679 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.835454 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.834411 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.851008 Mulliken charges: 1 1 C -0.240678 2 C -0.235940 3 C -0.028829 4 C -0.036217 5 H 0.182796 6 H 0.179381 7 C 0.357059 8 C -0.245533 9 C -0.240984 10 C 0.354489 11 O -0.280905 12 O -0.269617 13 O -0.270435 14 C -0.124665 15 C -0.121899 16 H 0.119691 17 H 0.077318 18 H 0.075666 19 H 0.120855 20 H 0.149321 21 H 0.164546 22 H 0.165589 23 H 0.148992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057882 2 C -0.056559 3 C 0.120492 4 C 0.112775 7 C 0.357059 8 C -0.079944 9 C -0.076438 10 C 0.354489 11 O -0.280905 12 O -0.269617 13 O -0.270435 14 C 0.072345 15 C 0.074622 APT charges: 1 1 C -0.240678 2 C -0.235940 3 C -0.028829 4 C -0.036217 5 H 0.182796 6 H 0.179381 7 C 0.357059 8 C -0.245533 9 C -0.240984 10 C 0.354489 11 O -0.280905 12 O -0.269617 13 O -0.270435 14 C -0.124665 15 C -0.121899 16 H 0.119691 17 H 0.077318 18 H 0.075666 19 H 0.120855 20 H 0.149321 21 H 0.164546 22 H 0.165589 23 H 0.148992 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.057882 2 C -0.056559 3 C 0.120492 4 C 0.112775 7 C 0.357059 8 C -0.079944 9 C -0.076438 10 C 0.354489 11 O -0.280905 12 O -0.269617 13 O -0.270435 14 C 0.072345 15 C 0.074622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1888 Y= -0.3162 Z= -0.5584 Tot= 5.2283 N-N= 4.792528396342D+02 E-N=-8.599932846287D+02 KE=-4.731797905277D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.044 -6.297 118.814 4.519 1.731 74.705 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 0.014818905 0.138649053 -0.115300014 2 6 -0.032146364 0.098672141 0.087602453 3 6 -0.039032365 -0.038361764 0.013414723 4 6 -0.067994104 -0.065881279 -0.014364661 5 1 -0.007499218 -0.061267792 0.028574124 6 1 0.000274145 -0.057167419 -0.027960981 7 6 -0.028763566 -0.036222178 0.047522161 8 6 0.014089447 -0.013229050 -0.043450496 9 6 -0.001767256 0.018661035 0.044099899 10 6 -0.012168846 -0.043938157 -0.057810694 11 8 0.059314909 0.044267696 0.012560930 12 8 0.034888061 0.024226308 0.100328869 13 8 0.072452543 0.026762202 -0.080475510 14 6 0.037592983 0.021605214 0.090257972 15 6 0.077520638 0.030591586 -0.062028072 16 1 0.000517173 -0.025897882 -0.002373830 17 1 -0.039714626 0.029447891 -0.007116524 18 1 -0.038572311 0.028651831 -0.007324367 19 1 0.001380647 -0.025414226 0.002272691 20 1 0.006927589 0.000057228 -0.022528775 21 1 -0.034356576 -0.057284340 0.062984174 22 1 -0.012433802 -0.036601138 -0.072980524 23 1 -0.005328008 -0.000326959 0.024096454 ------------------------------------------------------------------- Cartesian Forces: Max 0.138649053 RMS 0.048146271 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.111746923 RMS 0.028059168 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 --- -0.05899 -0.00103 0.00031 0.00389 0.00686 Eigenvalues --- 0.00850 0.00910 0.01269 0.01577 0.01686 Eigenvalues --- 0.01864 0.01952 0.02247 0.02279 0.02479 Eigenvalues --- 0.02672 0.03850 0.04163 0.04611 0.04692 Eigenvalues --- 0.05328 0.05354 0.05454 0.05625 0.06406 Eigenvalues --- 0.06733 0.06810 0.07246 0.07471 0.08143 Eigenvalues --- 0.08667 0.10119 0.10390 0.11921 0.12130 Eigenvalues --- 0.13413 0.13840 0.16657 0.17414 0.20298 Eigenvalues --- 0.22063 0.25789 0.27653 0.32254 0.32971 Eigenvalues --- 0.35248 0.37590 0.39255 0.39419 0.39859 Eigenvalues --- 0.41051 0.41054 0.42053 0.43549 0.44087 Eigenvalues --- 0.45226 0.46451 0.56528 0.64484 0.71673 Eigenvalues --- 0.79378 1.40103 1.41153 Eigenvectors required to have negative eigenvalues: R6 R9 R1 D12 D62 1 0.54683 0.51275 0.17113 -0.15709 0.15204 D6 D26 D64 D44 A22 1 0.14581 0.13623 -0.13616 -0.13232 -0.13204 RFO step: Lambda0=8.279937533D-03 Lambda=-2.10736511D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.03763651 RMS(Int)= 0.00240804 Iteration 2 RMS(Cart)= 0.00181213 RMS(Int)= 0.00108894 Iteration 3 RMS(Cart)= 0.00001224 RMS(Int)= 0.00108888 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00108888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87324 -0.04082 0.00000 -0.02377 -0.02514 2.84811 R2 2.49324 0.06155 0.00000 0.01928 0.01941 2.51266 R3 2.29422 -0.05448 0.00000 -0.05489 -0.05489 2.23933 R4 2.54699 0.02780 0.00000 -0.00269 -0.00426 2.54274 R5 2.26555 -0.05091 0.00000 -0.04840 -0.04840 2.21715 R6 4.15740 0.04334 0.00000 0.16058 0.16045 4.31785 R7 2.89128 -0.02079 0.00000 -0.02287 -0.02219 2.86909 R8 2.02201 0.02328 0.00000 0.01526 0.01526 2.03727 R9 4.15740 0.05093 0.00000 0.04951 0.05047 4.20786 R10 2.94797 -0.03752 0.00000 -0.03414 -0.03467 2.91331 R11 2.02201 0.02417 0.00000 0.01488 0.01488 2.03689 R12 2.78196 0.06177 0.00000 0.01115 0.01129 2.79325 R13 2.62061 0.04082 0.00000 0.01966 0.01980 2.64041 R14 2.22901 0.10870 0.00000 0.02418 0.02418 2.25319 R15 2.56535 0.11175 0.00000 0.02204 0.02316 2.58851 R16 2.06185 0.03118 0.00000 0.01755 0.01755 2.07940 R17 2.81309 0.05111 0.00000 0.01345 0.01328 2.82637 R18 1.99898 0.05124 0.00000 0.02311 0.02311 2.02209 R19 2.62061 0.04092 0.00000 0.00744 0.00739 2.62800 R20 2.22901 0.10615 0.00000 0.02461 0.02461 2.25361 R21 3.31402 -0.08190 0.00000 -0.11755 -0.11736 3.19666 R22 2.02201 0.02084 0.00000 0.01575 0.01575 2.03776 R23 2.02201 0.04297 0.00000 0.03051 0.03051 2.05252 R24 2.02201 0.04174 0.00000 0.02970 0.02970 2.05171 R25 2.02201 0.01956 0.00000 0.01549 0.01549 2.03749 A1 2.13354 -0.00995 0.00000 -0.01304 -0.01216 2.12138 A2 1.67102 0.03221 0.00000 0.03693 0.03660 1.70762 A3 2.32940 -0.01935 0.00000 -0.01724 -0.01755 2.31185 A4 2.12960 -0.00446 0.00000 -0.00732 -0.00844 2.12116 A5 1.71908 0.03012 0.00000 0.03326 0.03394 1.75302 A6 2.34268 -0.02425 0.00000 -0.02602 -0.02558 2.31710 A7 1.46840 0.04652 0.00000 0.01540 0.01597 1.48437 A8 2.09968 -0.01063 0.00000 0.00850 0.00869 2.10837 A9 2.16511 -0.00028 0.00000 -0.00503 -0.00507 2.16004 A10 1.67763 -0.01917 0.00000 -0.02935 -0.03032 1.64731 A11 1.78040 -0.02031 0.00000 -0.01699 -0.01666 1.76374 A12 1.99422 0.00833 0.00000 0.00355 0.00290 1.99712 A13 1.48693 0.04309 0.00000 0.02225 0.02250 1.50943 A14 2.11656 -0.01247 0.00000 -0.00402 -0.00384 2.11272 A15 2.15728 0.00440 0.00000 -0.00357 -0.00436 2.15292 A16 1.67305 -0.01774 0.00000 0.00121 0.00155 1.67461 A17 1.72067 -0.01801 0.00000 -0.02028 -0.02065 1.70002 A18 1.99476 0.00607 0.00000 0.00667 0.00724 2.00200 A19 1.84541 0.01616 0.00000 0.00439 0.00451 1.84992 A20 2.22538 0.01696 0.00000 0.02586 0.02593 2.25131 A21 2.15802 -0.02730 0.00000 -0.02719 -0.02752 2.13050 A22 1.44109 0.03938 0.00000 -0.02637 -0.02547 1.41563 A23 1.99418 -0.02540 0.00000 -0.04017 -0.03922 1.95496 A24 2.58135 -0.03694 0.00000 0.02067 0.01871 2.60006 A25 1.90053 -0.01798 0.00000 0.00121 0.00013 1.90067 A26 1.84903 -0.02155 0.00000 -0.01365 -0.01339 1.83564 A27 1.61631 0.05378 0.00000 0.04093 0.04048 1.65679 A28 1.88324 -0.01835 0.00000 -0.00055 -0.00171 1.88154 A29 1.41407 0.03994 0.00000 0.02727 0.02862 1.44268 A30 2.63789 -0.03995 0.00000 -0.10504 -0.10478 2.53311 A31 1.88209 -0.01416 0.00000 -0.00927 -0.00879 1.87330 A32 1.67664 0.04942 0.00000 0.06319 0.05812 1.73476 A33 1.86989 -0.02275 0.00000 0.04392 0.04822 1.91811 A34 1.84122 0.01899 0.00000 0.01434 0.01389 1.85511 A35 2.22330 0.01479 0.00000 0.01344 0.01366 2.23696 A36 2.15802 -0.02736 0.00000 -0.01852 -0.01877 2.13925 A37 1.94365 -0.00379 0.00000 -0.01078 -0.01047 1.93318 A38 1.96944 0.01478 0.00000 0.01143 0.01172 1.98115 A39 2.10263 -0.01312 0.00000 -0.01206 -0.01206 2.09057 A40 1.57654 0.01811 0.00000 0.01948 0.01942 1.59596 A41 1.99408 -0.00317 0.00000 0.00033 0.00011 1.99418 A42 1.83820 -0.01540 0.00000 -0.01456 -0.01462 1.82358 A43 1.91546 0.00095 0.00000 -0.00340 -0.00334 1.91212 A44 1.96026 0.01496 0.00000 0.01815 0.01707 1.97734 A45 1.56477 0.01742 0.00000 0.02106 0.02143 1.58620 A46 2.10769 -0.01350 0.00000 -0.01721 -0.01683 2.09086 A47 1.83887 -0.01459 0.00000 -0.01239 -0.01293 1.82594 A48 2.00413 -0.00315 0.00000 -0.00334 -0.00263 2.00150 A49 1.91546 0.00124 0.00000 -0.00287 -0.00294 1.91252 D1 -0.07166 0.00205 0.00000 0.02606 0.02623 -0.04543 D2 2.68057 -0.00051 0.00000 0.02034 0.02069 2.70126 D3 -2.72013 0.00215 0.00000 0.01943 0.01930 -2.70083 D4 0.03210 -0.00041 0.00000 0.01371 0.01375 0.04585 D5 1.25170 -0.00303 0.00000 0.01246 0.01242 1.26412 D6 -0.38795 -0.00877 0.00000 -0.00254 -0.00302 -0.39097 D7 2.94687 0.00373 0.00000 0.00278 0.00242 2.94929 D8 -2.59609 0.01521 0.00000 0.04009 0.04037 -2.55572 D9 2.04744 0.00948 0.00000 0.02509 0.02493 2.07238 D10 -0.90092 0.02198 0.00000 0.03041 0.03037 -0.87055 D11 -1.13545 0.00027 0.00000 -0.01634 -0.01568 -1.15113 D12 0.49950 0.00566 0.00000 -0.04202 -0.04215 0.45735 D13 -2.89030 -0.00629 0.00000 -0.00601 -0.00611 -2.89641 D14 2.55757 -0.01317 0.00000 -0.02640 -0.02573 2.53185 D15 -2.09067 -0.00778 0.00000 -0.05208 -0.05219 -2.14286 D16 0.80273 -0.01973 0.00000 -0.01608 -0.01616 0.78657 D17 -0.84699 -0.00360 0.00000 -0.00790 -0.00855 -0.85554 D18 1.02785 -0.00645 0.00000 -0.01813 -0.01795 1.00990 D19 -2.73646 -0.01225 0.00000 0.05343 0.05336 -2.68310 D20 -2.94036 0.00302 0.00000 -0.01913 -0.01980 -2.96017 D21 -1.06552 0.00017 0.00000 -0.02936 -0.02921 -1.09473 D22 1.45335 -0.00563 0.00000 0.04220 0.04211 1.49546 D23 1.31052 0.00445 0.00000 -0.01047 -0.01118 1.29934 D24 -3.09783 0.00160 0.00000 -0.02071 -0.02058 -3.11841 D25 -0.57895 -0.00420 0.00000 0.05085 0.05073 -0.52822 D26 -0.42906 -0.01144 0.00000 0.02990 0.02988 -0.39918 D27 -2.87082 -0.00893 0.00000 0.02946 0.02950 -2.84131 D28 1.43506 -0.01831 0.00000 0.02410 0.02429 1.45935 D29 1.08531 0.03066 0.00000 0.03141 0.03119 1.11650 D30 -1.35645 0.03316 0.00000 0.03097 0.03082 -1.32563 D31 2.94943 0.02379 0.00000 0.02561 0.02560 2.97503 D32 2.93768 0.00027 0.00000 -0.00150 -0.00179 2.93589 D33 0.49593 0.00277 0.00000 -0.00193 -0.00217 0.49376 D34 -1.48138 -0.00660 0.00000 -0.00729 -0.00738 -1.48877 D35 -0.98136 0.00796 0.00000 -0.02925 -0.03009 -1.01145 D36 0.86785 0.00598 0.00000 -0.03105 -0.03083 0.83701 D37 2.77632 0.01350 0.00000 0.06386 0.05993 2.83625 D38 1.13046 -0.00095 0.00000 -0.03180 -0.03226 1.09820 D39 2.97966 -0.00293 0.00000 -0.03359 -0.03300 2.94666 D40 -1.39505 0.00458 0.00000 0.06131 0.05776 -1.33728 D41 -3.13331 -0.00192 0.00000 -0.02846 -0.02829 3.12159 D42 -1.28411 -0.00390 0.00000 -0.03026 -0.02903 -1.31314 D43 0.62437 0.00361 0.00000 0.06465 0.06174 0.68611 D44 0.38008 0.01054 0.00000 0.00499 0.00490 0.38498 D45 -1.47852 0.01725 0.00000 0.00739 0.00740 -1.47112 D46 2.83365 0.00787 0.00000 0.00146 0.00151 2.83517 D47 -1.15451 -0.02827 0.00000 -0.02151 -0.02206 -1.17657 D48 -3.01311 -0.02156 0.00000 -0.01911 -0.01956 -3.03267 D49 1.29906 -0.03094 0.00000 -0.02503 -0.02545 1.27362 D50 -2.93790 -0.00081 0.00000 -0.00082 -0.00119 -2.93909 D51 1.48669 0.00589 0.00000 0.00158 0.00131 1.48800 D52 -0.48432 -0.00349 0.00000 -0.00434 -0.00458 -0.48890 D53 2.03254 -0.00946 0.00000 -0.01737 -0.01620 2.01634 D54 0.05755 0.00501 0.00000 0.03342 0.03319 0.09074 D55 -1.66156 -0.04020 0.00000 -0.00712 -0.00653 -1.66809 D56 -1.45185 0.00234 0.00000 -0.01477 -0.01384 -1.46569 D57 2.85634 0.01681 0.00000 0.03602 0.03555 2.89190 D58 1.13724 -0.02841 0.00000 -0.00452 -0.00417 1.13307 D59 -0.13177 -0.00608 0.00000 -0.01755 -0.01721 -0.14898 D60 -2.94732 -0.02780 0.00000 -0.03284 -0.03200 -2.97932 D61 -0.04115 0.00292 0.00000 0.03544 0.03541 -0.00574 D62 -1.54352 -0.03095 0.00000 0.00860 0.00735 -1.53617 D63 2.81615 -0.02208 0.00000 -0.06064 -0.06572 2.75043 D64 1.53392 0.03132 0.00000 -0.00815 -0.00666 1.52726 D65 0.03155 -0.00255 0.00000 -0.03499 -0.03473 -0.00318 D66 -1.89196 0.00632 0.00000 -0.10423 -0.10780 -1.99976 D67 -2.86728 0.02557 0.00000 -0.00723 -0.00557 -2.87286 D68 1.91353 -0.00830 0.00000 -0.03407 -0.03364 1.87989 D69 -0.00998 0.00057 0.00000 -0.10331 -0.10671 -0.11669 D70 -1.95960 0.00521 0.00000 0.01496 0.01608 -1.94352 D71 1.54332 -0.00712 0.00000 -0.00731 -0.00615 1.53717 D72 -0.10910 -0.00153 0.00000 0.02294 0.02304 -0.08606 D73 -2.88937 -0.01387 0.00000 0.00067 0.00081 -2.88856 D74 1.67874 0.03927 0.00000 0.10756 0.10526 1.78400 D75 -1.10152 0.02694 0.00000 0.08528 0.08303 -1.01850 D76 0.14990 0.00555 0.00000 -0.00205 -0.00248 0.14742 D77 2.94732 0.02783 0.00000 0.02717 0.02617 2.97348 D78 0.01266 0.00018 0.00000 -0.01616 -0.01619 -0.00353 D79 1.68964 0.01816 0.00000 0.00791 0.00762 1.69726 D80 -2.48389 0.00757 0.00000 -0.00639 -0.00653 -2.49041 D81 2.49962 -0.00693 0.00000 -0.02133 -0.02128 2.47834 D82 -2.10658 0.01105 0.00000 0.00275 0.00253 -2.10405 D83 0.00308 0.00046 0.00000 -0.01156 -0.01162 -0.00854 D84 -1.68030 -0.01814 0.00000 -0.03532 -0.03522 -1.71551 D85 -0.00332 -0.00016 0.00000 -0.01124 -0.01141 -0.01472 D86 2.10635 -0.01075 0.00000 -0.02555 -0.02555 2.08079 Item Value Threshold Converged? Maximum Force 0.111747 0.000450 NO RMS Force 0.028059 0.000300 NO Maximum Displacement 0.171274 0.001800 NO RMS Displacement 0.037728 0.001200 NO Predicted change in Energy=-7.366790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271046 1.044544 0.779856 2 6 0 -0.012196 1.086665 -0.704305 3 6 0 -0.679234 0.288584 -1.557916 4 6 0 -1.204530 0.254022 1.301032 5 1 0 0.076990 2.147943 1.036007 6 1 0 0.442573 2.162996 -0.810353 7 6 0 1.570700 -0.531196 -0.765781 8 6 0 0.417303 -1.418809 -0.507571 9 6 0 0.165748 -1.439159 0.838759 10 6 0 1.174529 -0.550353 1.494010 11 8 0 2.044399 -0.140553 0.489330 12 8 0 1.451115 -0.477664 2.651774 13 8 0 2.232736 -0.429105 -1.752164 14 6 0 -2.062922 -0.233307 -1.214194 15 6 0 -2.382284 -0.255824 0.446835 16 1 0 -2.467737 -1.074068 -1.754613 17 1 0 -2.526381 0.683255 -1.567518 18 1 0 -2.935015 0.660129 0.632039 19 1 0 -2.961106 -1.101269 0.782528 20 1 0 -0.382948 0.125764 -2.581613 21 1 0 0.395418 -2.463938 1.043884 22 1 0 0.826039 -2.439842 -0.542792 23 1 0 -1.301789 0.069269 2.358494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507153 0.000000 3 C 2.490636 1.345558 0.000000 4 C 1.329641 2.477162 2.907012 0.000000 5 H 1.185003 2.040331 3.279867 2.302058 0.000000 6 H 2.070978 1.173264 2.308836 3.288629 1.882266 7 C 2.874713 2.264247 2.522244 3.548265 3.557443 8 C 2.863459 2.549622 2.284909 2.949534 3.901303 9 C 2.522506 2.965214 3.072969 2.226706 3.593617 10 C 2.267907 2.986759 3.668038 2.518767 2.948756 11 O 2.617278 2.675894 3.434174 3.371957 3.067046 12 O 2.964293 3.981415 4.779855 3.067951 3.375312 13 O 3.853789 2.904357 3.005392 4.647954 4.366042 14 C 2.969841 2.491544 1.518258 2.701979 3.913180 15 C 2.501837 2.957147 2.686222 1.541655 3.489018 16 H 3.967052 3.435345 2.257045 3.563212 4.964328 17 H 3.275245 2.688681 1.888865 3.187493 3.962473 18 H 2.695618 3.242009 3.165833 1.899224 3.383630 19 H 3.441068 3.961541 3.551945 2.278425 4.455520 20 H 3.486567 2.141278 1.078077 3.970690 4.169883 21 H 3.580968 3.978580 3.937083 3.164375 4.622868 22 H 3.885092 3.628357 3.277290 3.844451 4.909323 23 H 2.122662 3.475469 3.971642 1.077877 2.823276 6 7 8 9 10 6 H 0.000000 7 C 2.921186 0.000000 8 C 3.594668 1.478125 0.000000 9 C 3.971363 2.317938 1.369781 0.000000 10 C 3.634297 2.294335 2.309531 1.495650 0.000000 11 O 3.092145 1.397247 2.296779 2.310370 1.390680 12 O 4.469515 3.420065 3.454849 2.421501 1.192561 13 O 3.287960 1.192337 2.413364 3.464900 3.416453 14 C 3.490395 3.673285 2.838353 3.261237 4.232727 15 C 3.925689 4.143953 3.178225 2.836609 3.719442 16 H 4.454224 4.193026 3.161868 3.714042 4.908556 17 H 3.402590 4.347843 3.769275 4.188360 4.958979 18 H 3.968275 4.865658 4.105939 3.750263 4.369968 19 H 4.977724 4.822811 3.630267 3.145560 4.232399 20 H 2.822970 2.746922 2.706982 3.801183 4.415152 21 H 4.984871 2.896837 1.870772 1.070046 2.114576 22 H 4.626527 2.060867 1.100370 1.829217 2.800031 23 H 4.179484 4.286356 3.658413 2.595884 2.695073 11 12 13 14 15 11 O 0.000000 12 O 2.267552 0.000000 13 O 2.267825 4.473026 0.000000 14 C 4.447548 5.230093 4.333640 0.000000 15 C 4.428388 4.427857 5.115080 1.691602 0.000000 16 H 5.125046 5.927001 4.744516 1.078336 2.350148 17 H 5.079499 5.913597 4.890873 1.086148 2.227162 18 H 5.045397 4.961053 5.794524 2.228755 1.085717 19 H 5.105294 4.832252 5.818288 2.355206 1.078194 20 H 3.923472 5.578194 2.799583 2.195696 3.648897 21 H 2.902548 2.764976 3.915887 4.014732 3.598315 22 H 2.799359 3.800804 2.735771 3.696712 4.005326 23 H 3.838590 2.821991 5.444149 3.665375 2.219819 16 17 18 19 20 16 H 0.000000 17 H 1.768228 0.000000 18 H 2.986954 2.237312 0.000000 19 H 2.584809 2.982655 1.768008 0.000000 20 H 2.543594 2.435876 4.138375 4.412477 0.000000 21 H 4.238039 5.026048 4.584889 3.632001 4.522901 22 H 3.766007 4.694946 5.013540 4.229742 3.492960 23 H 4.425415 4.158145 2.448916 2.570440 5.025148 21 22 23 21 H 0.000000 22 H 1.644249 0.000000 23 H 3.320520 4.386428 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 -0.432120 -0.750330 1.212897 2 6 0 -0.591615 0.748359 1.215107 3 6 0 -1.327878 1.379076 0.282028 4 6 0 -1.053382 -1.514701 0.319748 5 1 0 -0.207935 -0.890720 2.368000 6 1 0 -0.359034 0.985269 2.340420 7 6 0 1.152701 1.224807 -0.147673 8 6 0 0.267290 0.652241 -1.183563 9 6 0 0.393228 -0.711675 -1.170450 10 6 0 1.386462 -1.057224 -0.106942 11 8 0 1.877872 0.151061 0.375295 12 8 0 1.948721 -2.094371 0.067393 13 8 0 1.500456 2.355634 0.000531 14 6 0 -2.467202 0.664820 -0.422875 15 6 0 -2.320795 -1.020344 -0.405494 16 1 0 -2.863420 1.065641 -1.342202 17 1 0 -3.148032 0.886772 0.393780 18 1 0 -2.941664 -1.340776 0.425546 19 1 0 -2.646215 -1.509817 -1.309386 20 1 0 -1.295546 2.443139 0.111807 21 1 0 0.829325 -0.856109 -2.136864 22 1 0 0.808343 0.787999 -2.132059 23 1 0 -0.832344 -2.560171 0.178494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2410368 0.9861760 0.7059863 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0075444481 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000055 0.005669 -0.001414 Ang= 0.67 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) = 0.217714334685 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0046 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 0.004795493 0.109931550 -0.094901402 2 6 -0.028881633 0.078782770 0.075353534 3 6 -0.028014504 -0.035003791 0.006768756 4 6 -0.047221470 -0.053099559 -0.011214731 5 1 -0.002118767 -0.051788311 0.026888409 6 1 0.004507629 -0.047601269 -0.024748497 7 6 -0.020060743 -0.029975722 0.030380420 8 6 0.023659219 -0.012244269 -0.017440582 9 6 0.016971721 0.011795859 0.021092387 10 6 -0.012368581 -0.037775372 -0.036208875 11 8 0.041141278 0.035479423 0.007956173 12 8 0.025625745 0.021694704 0.064662585 13 8 0.048593320 0.022796885 -0.051710377 14 6 0.027101674 0.022923051 0.080301336 15 6 0.062713142 0.030221351 -0.056499469 16 1 0.002423451 -0.020796497 -0.001620322 17 1 -0.033654645 0.018908648 -0.006993423 18 1 -0.033172147 0.018839445 -0.005380873 19 1 0.002646952 -0.020514627 0.001927293 20 1 0.005035789 0.001176629 -0.016909915 21 1 -0.037930134 -0.036155189 0.053206199 22 1 -0.017492814 -0.028241516 -0.062777350 23 1 -0.004299977 0.000645805 0.017868724 ------------------------------------------------------------------- Cartesian Forces: Max 0.109931550 RMS 0.037910384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076945757 RMS 0.021096302 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 --- -0.05799 -0.00003 0.00044 0.00389 0.00685 Eigenvalues --- 0.00849 0.00924 0.01269 0.01577 0.01686 Eigenvalues --- 0.01947 0.02003 0.02258 0.02319 0.02478 Eigenvalues --- 0.02700 0.03849 0.04161 0.04610 0.04687 Eigenvalues --- 0.05324 0.05354 0.05454 0.05623 0.06404 Eigenvalues --- 0.06725 0.06784 0.07213 0.07467 0.08143 Eigenvalues --- 0.08664 0.10194 0.10400 0.12006 0.12193 Eigenvalues --- 0.13406 0.13834 0.16653 0.17395 0.20341 Eigenvalues --- 0.22063 0.25767 0.27659 0.32247 0.33024 Eigenvalues --- 0.35248 0.37575 0.39254 0.39417 0.39854 Eigenvalues --- 0.41050 0.41055 0.42050 0.43535 0.44046 Eigenvalues --- 0.45226 0.46357 0.56517 0.64504 0.71662 Eigenvalues --- 0.79158 1.40101 1.41080 Eigenvectors required to have negative eigenvalues: R6 R9 R1 D12 D62 1 0.54240 0.51957 0.17106 -0.15268 0.15194 D6 D64 D26 D44 A29 1 0.14500 -0.13952 0.13603 -0.13318 -0.13261 RFO step: Lambda0=5.230341378D-03 Lambda=-1.59313682D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.03458734 RMS(Int)= 0.00096504 Iteration 2 RMS(Cart)= 0.00094196 RMS(Int)= 0.00026729 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00026729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84811 -0.03481 0.00000 -0.03140 -0.03200 2.81610 R2 2.51266 0.04406 0.00000 0.01594 0.01562 2.52827 R3 2.23933 -0.04303 0.00000 -0.05864 -0.05864 2.18069 R4 2.54274 0.02134 0.00000 0.00203 0.00173 2.54447 R5 2.21715 -0.03968 0.00000 -0.05099 -0.05099 2.16616 R6 4.31785 0.03197 0.00000 0.10569 0.10595 4.42380 R7 2.86909 -0.01539 0.00000 -0.01983 -0.01983 2.84926 R8 2.03727 0.01726 0.00000 0.01460 0.01460 2.05187 R9 4.20786 0.03795 0.00000 0.11021 0.11031 4.31818 R10 2.91331 -0.02922 0.00000 -0.03804 -0.03802 2.87529 R11 2.03689 0.01781 0.00000 0.01496 0.01496 2.05185 R12 2.79325 0.04252 0.00000 0.01347 0.01345 2.80670 R13 2.64041 0.02770 0.00000 0.01187 0.01193 2.65235 R14 2.25319 0.07171 0.00000 0.02034 0.02034 2.27353 R15 2.58851 0.07695 0.00000 0.01582 0.01632 2.60483 R16 2.07940 0.02172 0.00000 0.01003 0.01003 2.08942 R17 2.82637 0.03376 0.00000 0.00406 0.00404 2.83041 R18 2.02209 0.03668 0.00000 0.02396 0.02396 2.04605 R19 2.62800 0.02797 0.00000 0.01274 0.01280 2.64080 R20 2.25361 0.07004 0.00000 0.02038 0.02038 2.27399 R21 3.19666 -0.07120 0.00000 -0.14473 -0.14470 3.05196 R22 2.03776 0.01612 0.00000 0.01758 0.01758 2.05534 R23 2.05252 0.03259 0.00000 0.03109 0.03109 2.08361 R24 2.05171 0.03186 0.00000 0.03137 0.03137 2.08308 R25 2.03749 0.01527 0.00000 0.01729 0.01729 2.05478 A1 2.12138 -0.00763 0.00000 -0.01356 -0.01368 2.10769 A2 1.70762 0.02862 0.00000 0.04986 0.05016 1.75778 A3 2.31185 -0.01747 0.00000 -0.02602 -0.02613 2.28572 A4 2.12116 -0.00532 0.00000 -0.01318 -0.01333 2.10783 A5 1.75302 0.02744 0.00000 0.04725 0.04747 1.80049 A6 2.31710 -0.02038 0.00000 -0.02893 -0.02890 2.28820 A7 1.48437 0.03523 0.00000 0.02158 0.02163 1.50600 A8 2.10837 -0.00714 0.00000 0.00194 0.00213 2.11051 A9 2.16004 -0.00061 0.00000 -0.00549 -0.00559 2.15445 A10 1.64731 -0.01491 0.00000 -0.01599 -0.01607 1.63124 A11 1.76374 -0.01595 0.00000 -0.02176 -0.02168 1.74206 A12 1.99712 0.00626 0.00000 0.00645 0.00623 2.00335 A13 1.50943 0.03221 0.00000 0.01888 0.01896 1.52840 A14 2.11272 -0.00825 0.00000 0.00229 0.00245 2.11516 A15 2.15292 0.00172 0.00000 -0.00525 -0.00533 2.14759 A16 1.67461 -0.01285 0.00000 -0.01212 -0.01231 1.66230 A17 1.70002 -0.01430 0.00000 -0.02219 -0.02206 1.67796 A18 2.00200 0.00511 0.00000 0.00557 0.00539 2.00739 A19 1.84992 0.01231 0.00000 0.00957 0.00942 1.85934 A20 2.25131 0.01461 0.00000 0.02422 0.02425 2.27556 A21 2.13050 -0.02205 0.00000 -0.02597 -0.02625 2.10425 A22 1.41563 0.02800 0.00000 -0.00162 -0.00161 1.41402 A23 1.95496 -0.01814 0.00000 -0.02256 -0.02229 1.93267 A24 2.60006 -0.03294 0.00000 -0.05770 -0.05776 2.54230 A25 1.90067 -0.01336 0.00000 -0.00732 -0.00733 1.89334 A26 1.83564 -0.01445 0.00000 0.02003 0.02028 1.85593 A27 1.65679 0.04461 0.00000 0.06881 0.06804 1.72484 A28 1.88154 -0.01410 0.00000 -0.01961 -0.01931 1.86223 A29 1.44268 0.02903 0.00000 -0.00110 -0.00103 1.44166 A30 2.53311 -0.03362 0.00000 -0.05233 -0.05233 2.48078 A31 1.87330 -0.00959 0.00000 -0.00038 -0.00039 1.87291 A32 1.73476 0.03793 0.00000 0.05630 0.05547 1.79022 A33 1.91811 -0.01217 0.00000 0.01971 0.01932 1.93743 A34 1.85511 0.01430 0.00000 0.00949 0.00933 1.86444 A35 2.23696 0.01310 0.00000 0.02515 0.02519 2.26214 A36 2.13925 -0.02231 0.00000 -0.02656 -0.02686 2.11238 A37 1.93318 -0.00426 0.00000 -0.01296 -0.01268 1.92050 A38 1.98115 0.01152 0.00000 0.01614 0.01597 1.99712 A39 2.09057 -0.01139 0.00000 -0.02098 -0.02088 2.06969 A40 1.59596 0.01603 0.00000 0.02690 0.02699 1.62295 A41 1.99418 -0.00229 0.00000 -0.00024 -0.00011 1.99407 A42 1.82358 -0.01152 0.00000 -0.01096 -0.01138 1.81220 A43 1.91212 -0.00018 0.00000 -0.00668 -0.00657 1.90556 A44 1.97734 0.01123 0.00000 0.01704 0.01690 1.99423 A45 1.58620 0.01580 0.00000 0.02788 0.02794 1.61414 A46 2.09086 -0.01143 0.00000 -0.02096 -0.02085 2.07001 A47 1.82594 -0.01109 0.00000 -0.01055 -0.01100 1.81494 A48 2.00150 -0.00214 0.00000 -0.00173 -0.00164 1.99986 A49 1.91252 -0.00001 0.00000 -0.00670 -0.00659 1.90593 D1 -0.04543 0.00193 0.00000 0.00439 0.00437 -0.04106 D2 2.70126 0.00105 0.00000 0.00905 0.00952 2.71077 D3 -2.70083 0.00066 0.00000 -0.00570 -0.00628 -2.70711 D4 0.04585 -0.00023 0.00000 -0.00104 -0.00113 0.04472 D5 1.26412 -0.00244 0.00000 0.01227 0.01196 1.27608 D6 -0.39097 -0.00682 0.00000 0.01512 0.01494 -0.37603 D7 2.94929 0.00158 0.00000 -0.00200 -0.00213 2.94716 D8 -2.55572 0.01556 0.00000 0.05236 0.05207 -2.50365 D9 2.07238 0.01118 0.00000 0.05522 0.05505 2.12743 D10 -0.87055 0.01958 0.00000 0.03810 0.03799 -0.83257 D11 -1.15113 -0.00012 0.00000 -0.01633 -0.01611 -1.16724 D12 0.45735 0.00385 0.00000 -0.02229 -0.02209 0.43525 D13 -2.89641 -0.00429 0.00000 -0.00431 -0.00416 -2.90057 D14 2.53185 -0.01321 0.00000 -0.04438 -0.04423 2.48761 D15 -2.14286 -0.00924 0.00000 -0.05034 -0.05022 -2.19308 D16 0.78657 -0.01738 0.00000 -0.03235 -0.03229 0.75428 D17 -0.85554 -0.00071 0.00000 0.01573 0.01582 -0.83972 D18 1.00990 -0.00390 0.00000 0.00814 0.00841 1.01831 D19 -2.68310 -0.01032 0.00000 -0.00495 -0.00441 -2.68750 D20 -2.96017 0.00430 0.00000 0.01208 0.01216 -2.94801 D21 -1.09473 0.00111 0.00000 0.00450 0.00475 -1.08998 D22 1.49546 -0.00531 0.00000 -0.00859 -0.00806 1.48740 D23 1.29934 0.00449 0.00000 0.01340 0.01316 1.31250 D24 -3.11841 0.00131 0.00000 0.00581 0.00575 -3.11266 D25 -0.52822 -0.00511 0.00000 -0.00728 -0.00706 -0.53529 D26 -0.39918 -0.00889 0.00000 0.01153 0.01161 -0.38757 D27 -2.84131 -0.00558 0.00000 0.01772 0.01775 -2.82356 D28 1.45935 -0.01240 0.00000 0.01436 0.01458 1.47393 D29 1.11650 0.02300 0.00000 0.02728 0.02735 1.14385 D30 -1.32563 0.02631 0.00000 0.03347 0.03349 -1.29214 D31 2.97503 0.01949 0.00000 0.03012 0.03032 3.00535 D32 2.93589 -0.00085 0.00000 -0.00354 -0.00353 2.93237 D33 0.49376 0.00246 0.00000 0.00266 0.00262 0.49638 D34 -1.48877 -0.00436 0.00000 -0.00070 -0.00055 -1.48932 D35 -1.01145 0.00344 0.00000 -0.01103 -0.01127 -1.02272 D36 0.83701 0.00258 0.00000 -0.01092 -0.01108 0.82593 D37 2.83625 0.00721 0.00000 -0.00356 -0.00396 2.83229 D38 1.09820 -0.00201 0.00000 -0.00702 -0.00722 1.09098 D39 2.94666 -0.00286 0.00000 -0.00691 -0.00703 2.93963 D40 -1.33728 0.00177 0.00000 0.00045 0.00009 -1.33719 D41 3.12159 -0.00184 0.00000 -0.00766 -0.00761 3.11398 D42 -1.31314 -0.00269 0.00000 -0.00755 -0.00742 -1.32055 D43 0.68611 0.00194 0.00000 -0.00018 -0.00030 0.68581 D44 0.38498 0.00819 0.00000 -0.00998 -0.01003 0.37495 D45 -1.47112 0.01161 0.00000 -0.01344 -0.01367 -1.48479 D46 2.83517 0.00467 0.00000 -0.01757 -0.01758 2.81759 D47 -1.17657 -0.02100 0.00000 -0.02503 -0.02506 -1.20163 D48 -3.03267 -0.01759 0.00000 -0.02850 -0.02870 -3.06137 D49 1.27362 -0.02453 0.00000 -0.03263 -0.03261 1.24100 D50 -2.93909 0.00027 0.00000 0.00461 0.00461 -2.93448 D51 1.48800 0.00368 0.00000 0.00114 0.00097 1.48897 D52 -0.48890 -0.00325 0.00000 -0.00299 -0.00294 -0.49184 D53 2.01634 -0.00645 0.00000 -0.01714 -0.01680 1.99954 D54 0.09074 0.00360 0.00000 0.00693 0.00690 0.09764 D55 -1.66809 -0.03560 0.00000 -0.07502 -0.07487 -1.74296 D56 -1.46569 0.00438 0.00000 0.00175 0.00217 -1.46353 D57 2.89190 0.01443 0.00000 0.02582 0.02587 2.91776 D58 1.13307 -0.02477 0.00000 -0.05613 -0.05591 1.07716 D59 -0.14898 -0.00424 0.00000 -0.00925 -0.00925 -0.15823 D60 -2.97932 -0.02232 0.00000 -0.03794 -0.03720 -3.01652 D61 -0.00574 0.00244 0.00000 0.00380 0.00371 -0.00202 D62 -1.53617 -0.02208 0.00000 0.01099 0.01071 -1.52546 D63 2.75043 -0.02148 0.00000 -0.03401 -0.03499 2.71544 D64 1.52726 0.02283 0.00000 -0.00828 -0.00801 1.51924 D65 -0.00318 -0.00169 0.00000 -0.00109 -0.00102 -0.00419 D66 -1.99976 -0.00109 0.00000 -0.04609 -0.04672 -2.04648 D67 -2.87286 0.02188 0.00000 0.03848 0.03944 -2.83341 D68 1.87989 -0.00264 0.00000 0.04566 0.04644 1.92633 D69 -0.11669 -0.00204 0.00000 0.00066 0.00074 -0.11595 D70 -1.94352 0.00522 0.00000 0.01574 0.01533 -1.92819 D71 1.53717 -0.00623 0.00000 -0.00355 -0.00401 1.53316 D72 -0.08606 -0.00082 0.00000 -0.00511 -0.00519 -0.09125 D73 -2.88856 -0.01227 0.00000 -0.02440 -0.02453 -2.91309 D74 1.78400 0.03291 0.00000 0.06810 0.06800 1.85200 D75 -1.01850 0.02147 0.00000 0.04881 0.04866 -0.96983 D76 0.14742 0.00339 0.00000 0.00861 0.00865 0.15607 D77 2.97348 0.02199 0.00000 0.03845 0.03767 3.01115 D78 -0.00353 0.00008 0.00000 -0.00045 -0.00044 -0.00397 D79 1.69726 0.01640 0.00000 0.03168 0.03153 1.72879 D80 -2.49041 0.00762 0.00000 0.01520 0.01512 -2.47529 D81 2.47834 -0.00723 0.00000 -0.01539 -0.01530 2.46304 D82 -2.10405 0.00910 0.00000 0.01673 0.01667 -2.08738 D83 -0.00854 0.00031 0.00000 0.00025 0.00026 -0.00827 D84 -1.71551 -0.01639 0.00000 -0.03104 -0.03088 -1.74639 D85 -0.01472 -0.00007 0.00000 0.00109 0.00109 -0.01363 D86 2.08079 -0.00885 0.00000 -0.01539 -0.01531 2.06548 Item Value Threshold Converged? Maximum Force 0.076946 0.000450 NO RMS Force 0.021096 0.000300 NO Maximum Displacement 0.153471 0.001800 NO RMS Displacement 0.034515 0.001200 NO Predicted change in Energy=-6.628457D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278898 1.084271 0.766278 2 6 0 -0.021720 1.122730 -0.701075 3 6 0 -0.697744 0.315452 -1.540295 4 6 0 -1.219542 0.280489 1.275310 5 1 0 0.053880 2.146567 1.070309 6 1 0 0.433368 2.162868 -0.859103 7 6 0 1.590572 -0.553708 -0.760212 8 6 0 0.436199 -1.453755 -0.508673 9 6 0 0.183181 -1.471605 0.846207 10 6 0 1.189227 -0.574548 1.499297 11 8 0 2.071754 -0.160102 0.498169 12 8 0 1.472667 -0.458656 2.663027 13 8 0 2.264482 -0.407348 -1.746050 14 6 0 -2.057850 -0.220941 -1.171851 15 6 0 -2.360630 -0.240905 0.414416 16 1 0 -2.439802 -1.085202 -1.710482 17 1 0 -2.575355 0.685352 -1.527593 18 1 0 -2.964861 0.665735 0.581783 19 1 0 -2.916836 -1.109802 0.757876 20 1 0 -0.405776 0.145718 -2.572239 21 1 0 0.360855 -2.507696 1.105509 22 1 0 0.815638 -2.485861 -0.624005 23 1 0 -1.322446 0.089032 2.339125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490217 0.000000 3 C 2.467143 1.346475 0.000000 4 C 1.337905 2.459725 2.863761 0.000000 5 H 1.153970 2.047378 3.276152 2.268452 0.000000 6 H 2.076669 1.146282 2.270766 3.291076 1.966445 7 C 2.916859 2.326678 2.569116 3.568750 3.606066 8 C 2.928898 2.623926 2.340975 2.988591 3.949895 9 C 2.598540 3.027646 3.108857 2.285080 3.627410 10 C 2.333321 3.031301 3.686716 2.565818 2.979515 11 O 2.673184 2.732486 3.471542 3.410381 3.117672 12 O 3.007701 4.006390 4.793521 3.117704 3.367031 13 O 3.873694 2.942760 3.056069 4.662635 4.397854 14 C 2.936765 2.484533 1.507765 2.634918 3.884813 15 C 2.492691 2.928194 2.625951 1.521536 3.458334 16 H 3.938333 3.426513 2.241777 3.502729 4.939188 17 H 3.270274 2.719463 1.913742 3.139810 3.974559 18 H 2.724630 3.242938 3.125017 1.917169 3.397694 19 H 3.431143 3.936297 3.498187 2.254208 4.418903 20 H 3.470256 2.145531 1.085801 3.934973 4.181248 21 H 3.664232 4.073096 4.011369 3.209433 4.664509 22 H 3.984563 3.705272 3.313196 3.924544 4.991028 23 H 2.133856 3.464569 3.935914 1.085793 2.781658 6 7 8 9 10 6 H 0.000000 7 C 2.954435 0.000000 8 C 3.633562 1.485239 0.000000 9 C 4.022445 2.324622 1.378418 0.000000 10 C 3.691452 2.294971 2.317757 1.497787 0.000000 11 O 3.150029 1.403561 2.315666 2.325485 1.397453 12 O 4.511976 3.426588 3.481978 2.447381 1.203345 13 O 3.278058 1.203101 2.443091 3.490596 3.422923 14 C 3.462155 3.686619 2.860055 3.264803 4.219428 15 C 3.899538 4.133956 3.185177 2.858677 3.726897 16 H 4.419266 4.174855 3.138719 3.683206 4.871683 17 H 3.417944 4.413512 3.831896 4.230473 4.992142 18 H 3.983154 4.903057 4.153136 3.814225 4.431318 19 H 4.954680 4.788587 3.600735 3.122308 4.206656 20 H 2.776309 2.785327 2.743272 3.827320 4.431729 21 H 5.067458 2.968365 1.929262 1.082724 2.139704 22 H 4.670341 2.086215 1.105675 1.894793 2.881162 23 H 4.196706 4.301706 3.685509 2.632736 2.730229 11 12 13 14 15 11 O 0.000000 12 O 2.265977 0.000000 13 O 2.266008 4.479907 0.000000 14 C 4.454918 5.217983 4.364288 0.000000 15 C 4.433911 4.449475 5.107542 1.615029 0.000000 16 H 5.107650 5.901488 4.753004 1.087640 2.287859 17 H 5.139467 5.937721 4.966461 1.102601 2.162281 18 H 5.104556 5.028667 5.823774 2.164277 1.102317 19 H 5.084821 4.829216 5.797340 2.291676 1.087341 20 H 3.957156 5.594804 2.849342 2.196559 3.590410 21 H 2.967699 2.803668 4.020778 4.033082 3.608660 22 H 2.871630 3.917375 2.770984 3.699585 4.025770 23 H 3.869338 2.866623 5.459038 3.600535 2.211603 16 17 18 19 20 16 H 0.000000 17 H 1.785129 0.000000 18 H 2.931885 2.145126 0.000000 19 H 2.514152 2.926184 1.784894 0.000000 20 H 2.528844 2.467704 4.094776 4.355619 0.000000 21 H 4.218646 5.074456 4.626591 3.580253 4.599366 22 H 3.706773 4.729893 5.067411 4.211235 3.494664 23 H 4.361953 4.108149 2.473534 2.545512 4.996498 21 22 23 21 H 0.000000 22 H 1.788442 0.000000 23 H 3.331412 4.470080 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 -0.477028 -0.734800 1.240283 2 6 0 -0.622604 0.748285 1.236596 3 6 0 -1.346920 1.366978 0.284977 4 6 0 -1.101093 -1.485921 0.325762 5 1 0 -0.262057 -0.926473 2.357734 6 1 0 -0.408379 1.034259 2.325766 7 6 0 1.178990 1.216274 -0.159353 8 6 0 0.300939 0.655068 -1.217658 9 6 0 0.417575 -0.718285 -1.199352 10 6 0 1.391564 -1.068433 -0.116714 11 8 0 1.898046 0.136802 0.377007 12 8 0 1.945233 -2.112756 0.108846 13 8 0 1.536839 2.347927 0.037520 14 6 0 -2.451750 0.642427 -0.441475 15 6 0 -2.321578 -0.967207 -0.420177 16 1 0 -2.808420 1.049345 -1.384960 17 1 0 -3.190543 0.857603 0.348217 18 1 0 -3.006155 -1.279259 0.385479 19 1 0 -2.612554 -1.456870 -1.346392 20 1 0 -1.310267 2.437358 0.106351 21 1 0 0.830350 -0.932808 -2.177048 22 1 0 0.806860 0.855478 -2.180154 23 1 0 -0.888351 -2.540739 0.180690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2361051 0.9660385 0.7023263 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3044830073 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000349 0.005225 0.003891 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.151874099724 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.0032 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 -0.004580900 0.081789389 -0.073992669 2 6 -0.027344209 0.059617883 0.058698137 3 6 -0.017042555 -0.030314090 0.000906171 4 6 -0.028951599 -0.041312794 -0.004103641 5 1 0.003338645 -0.039392292 0.025129680 6 1 0.009298238 -0.036111258 -0.020668293 7 6 -0.012212209 -0.022915004 0.016389668 8 6 0.031729623 -0.013364736 0.002355411 9 6 0.029312223 0.004047846 0.005257026 10 6 -0.009134576 -0.029068525 -0.019798810 11 8 0.025022591 0.026839093 0.004829286 12 8 0.016178251 0.017532536 0.037341288 13 8 0.029705126 0.017922857 -0.029093861 14 6 0.018357725 0.022184564 0.058224597 15 6 0.043858449 0.027597767 -0.041618675 16 1 0.003667932 -0.015755592 -0.001335706 17 1 -0.026369760 0.009824394 -0.008202598 18 1 -0.027369126 0.009809911 -0.001970363 19 1 0.003465674 -0.015688511 0.002175357 20 1 0.003038709 0.002076756 -0.011575216 21 1 -0.037841022 -0.020547329 0.041805660 22 1 -0.022818287 -0.016602045 -0.052856267 23 1 -0.003308943 0.001829180 0.012103815 ------------------------------------------------------------------- Cartesian Forces: Max 0.081789389 RMS 0.028445031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049386099 RMS 0.014948159 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 --- -0.05871 -0.00054 0.00034 0.00393 0.00438 Eigenvalues --- 0.00849 0.00906 0.01268 0.01543 0.01612 Eigenvalues --- 0.01933 0.02001 0.02264 0.02457 0.02525 Eigenvalues --- 0.03458 0.03845 0.04156 0.04601 0.04652 Eigenvalues --- 0.05241 0.05345 0.05409 0.05619 0.06375 Eigenvalues --- 0.06479 0.06756 0.07077 0.07458 0.08131 Eigenvalues --- 0.08651 0.10337 0.10542 0.12067 0.13328 Eigenvalues --- 0.13804 0.13973 0.16709 0.17362 0.20569 Eigenvalues --- 0.22078 0.25715 0.27703 0.32230 0.33298 Eigenvalues --- 0.35256 0.37529 0.39251 0.39412 0.39834 Eigenvalues --- 0.41051 0.41062 0.42061 0.43453 0.43885 Eigenvalues --- 0.45198 0.46056 0.56500 0.64528 0.71645 Eigenvalues --- 0.78599 1.40096 1.40926 Eigenvectors required to have negative eigenvalues: R6 R9 R1 D62 D12 1 -0.54580 -0.52251 -0.16840 -0.15142 0.14401 D64 D6 A29 D26 A22 1 0.14141 -0.13664 0.13468 -0.13405 0.13280 RFO step: Lambda0=1.588605720D-03 Lambda=-1.13418564D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.04274095 RMS(Int)= 0.00317795 Iteration 2 RMS(Cart)= 0.00261231 RMS(Int)= 0.00166443 Iteration 3 RMS(Cart)= 0.00001818 RMS(Int)= 0.00166433 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00166433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81610 -0.02430 0.00000 -0.03163 -0.03288 2.78322 R2 2.52827 0.03012 0.00000 0.01233 0.01037 2.53864 R3 2.18069 -0.02868 0.00000 -0.04036 -0.04036 2.14032 R4 2.54447 0.01710 0.00000 0.01533 0.01602 2.56049 R5 2.16616 -0.02623 0.00000 -0.03503 -0.03503 2.13113 R6 4.42380 0.02330 0.00000 0.00251 0.00357 4.42737 R7 2.84926 -0.00980 0.00000 -0.01278 -0.01371 2.83556 R8 2.05187 0.01149 0.00000 0.00978 0.00978 2.06165 R9 4.31818 0.02757 0.00000 0.13369 0.13311 4.45128 R10 2.87529 -0.01883 0.00000 -0.02701 -0.02577 2.84952 R11 2.05185 0.01185 0.00000 0.01118 0.01118 2.06303 R12 2.80670 0.02730 0.00000 0.01467 0.01460 2.82129 R13 2.65235 0.01680 0.00000 -0.00102 -0.00109 2.65126 R14 2.27353 0.04266 0.00000 0.01331 0.01331 2.28685 R15 2.60483 0.04939 0.00000 0.00922 0.01028 2.61511 R16 2.08942 0.01318 0.00000 -0.00222 -0.00222 2.08720 R17 2.83041 0.02073 0.00000 -0.00183 -0.00174 2.82867 R18 2.04605 0.02346 0.00000 0.01785 0.01785 2.06390 R19 2.64080 0.01718 0.00000 0.01442 0.01445 2.65526 R20 2.27399 0.04161 0.00000 0.01288 0.01288 2.28687 R21 3.05196 -0.04814 0.00000 -0.09226 -0.09193 2.96003 R22 2.05534 0.01189 0.00000 0.01585 0.01585 2.07119 R23 2.08361 0.02310 0.00000 0.02430 0.02430 2.10791 R24 2.08308 0.02277 0.00000 0.02542 0.02542 2.10850 R25 2.05478 0.01145 0.00000 0.01550 0.01550 2.07028 A1 2.10769 -0.00546 0.00000 -0.00877 -0.01009 2.09760 A2 1.75778 0.02454 0.00000 0.05698 0.05794 1.81572 A3 2.28572 -0.01492 0.00000 -0.03230 -0.03226 2.25346 A4 2.10783 -0.00427 0.00000 -0.00936 -0.00787 2.09996 A5 1.80049 0.02323 0.00000 0.05095 0.05026 1.85075 A6 2.28820 -0.01660 0.00000 -0.02904 -0.02991 2.25830 A7 1.50600 0.02478 0.00000 0.02204 0.02242 1.52842 A8 2.11051 -0.00436 0.00000 -0.01000 -0.01005 2.10045 A9 2.15445 -0.00067 0.00000 -0.00075 -0.00183 2.15262 A10 1.63124 -0.01026 0.00000 0.01631 0.01685 1.64808 A11 1.74206 -0.01184 0.00000 -0.02713 -0.02766 1.71440 A12 2.00335 0.00417 0.00000 0.00836 0.00936 2.01271 A13 1.52840 0.02278 0.00000 0.01466 0.01542 1.54381 A14 2.11516 -0.00484 0.00000 0.00662 0.00679 2.12195 A15 2.14759 0.00051 0.00000 -0.00051 -0.00032 2.14727 A16 1.66230 -0.00927 0.00000 -0.02886 -0.03016 1.63214 A17 1.67796 -0.01044 0.00000 -0.01575 -0.01537 1.66259 A18 2.00739 0.00352 0.00000 -0.00115 -0.00198 2.00541 A19 1.85934 0.00894 0.00000 0.01361 0.01321 1.87255 A20 2.27556 0.01126 0.00000 0.01555 0.01552 2.29108 A21 2.10425 -0.01655 0.00000 -0.01796 -0.01841 2.08583 A22 1.41402 0.01894 0.00000 0.03750 0.03939 1.45341 A23 1.93267 -0.01212 0.00000 -0.00069 -0.00290 1.92977 A24 2.54230 -0.02883 0.00000 -0.14006 -0.13927 2.40302 A25 1.89334 -0.00942 0.00000 -0.01163 -0.01136 1.88198 A26 1.85593 -0.00700 0.00000 0.05348 0.05949 1.91542 A27 1.72484 0.03488 0.00000 0.08819 0.08071 1.80555 A28 1.86223 -0.00890 0.00000 -0.02473 -0.02374 1.83850 A29 1.44166 0.01939 0.00000 -0.03232 -0.03090 1.41075 A30 2.48078 -0.02854 0.00000 0.00265 -0.00069 2.48009 A31 1.87291 -0.00624 0.00000 0.00373 0.00294 1.87585 A32 1.79022 0.02903 0.00000 0.05277 0.05304 1.84326 A33 1.93743 -0.00599 0.00000 -0.02092 -0.02166 1.91577 A34 1.86444 0.01007 0.00000 0.00588 0.00589 1.87033 A35 2.26214 0.01045 0.00000 0.02985 0.02989 2.29204 A36 2.11238 -0.01677 0.00000 -0.02925 -0.02967 2.08271 A37 1.92050 -0.00373 0.00000 -0.01253 -0.01217 1.90833 A38 1.99712 0.00748 0.00000 0.01248 0.01086 2.00798 A39 2.06969 -0.00945 0.00000 -0.02588 -0.02537 2.04433 A40 1.62295 0.01315 0.00000 0.03009 0.03042 1.65337 A41 1.99407 -0.00082 0.00000 0.00144 0.00235 1.99642 A42 1.81220 -0.00693 0.00000 0.00139 0.00075 1.81295 A43 1.90556 -0.00140 0.00000 -0.01238 -0.01233 1.89322 A44 1.99423 0.00730 0.00000 0.00768 0.00842 2.00265 A45 1.61414 0.01304 0.00000 0.02951 0.02916 1.64331 A46 2.07001 -0.00925 0.00000 -0.02117 -0.02134 2.04867 A47 1.81494 -0.00657 0.00000 0.00134 0.00112 1.81606 A48 1.99986 -0.00100 0.00000 0.00163 0.00109 2.00095 A49 1.90593 -0.00131 0.00000 -0.01204 -0.01175 1.89419 D1 -0.04106 0.00153 0.00000 -0.01778 -0.01819 -0.05925 D2 2.71077 0.00300 0.00000 0.00288 0.00363 2.71441 D3 -2.70711 -0.00166 0.00000 -0.03595 -0.03731 -2.74442 D4 0.04472 -0.00020 0.00000 -0.01528 -0.01549 0.02924 D5 1.27608 -0.00276 0.00000 -0.00362 -0.00429 1.27179 D6 -0.37603 -0.00564 0.00000 0.02122 0.02159 -0.35444 D7 2.94716 -0.00040 0.00000 -0.01290 -0.01262 2.93455 D8 -2.50365 0.01489 0.00000 0.05133 0.05018 -2.45347 D9 2.12743 0.01200 0.00000 0.07617 0.07606 2.20349 D10 -0.83257 0.01725 0.00000 0.04205 0.04185 -0.79071 D11 -1.16724 0.00024 0.00000 -0.01375 -0.01380 -1.18104 D12 0.43525 0.00327 0.00000 0.01891 0.01928 0.45453 D13 -2.90057 -0.00185 0.00000 0.00430 0.00468 -2.89589 D14 2.48761 -0.01299 0.00000 -0.06310 -0.06332 2.42430 D15 -2.19308 -0.00996 0.00000 -0.03045 -0.03024 -2.22332 D16 0.75428 -0.01508 0.00000 -0.04505 -0.04484 0.70944 D17 -0.83972 0.00055 0.00000 0.04150 0.04069 -0.79903 D18 1.01831 -0.00231 0.00000 0.04214 0.04251 1.06082 D19 -2.68750 -0.00763 0.00000 -0.07438 -0.06755 -2.75505 D20 -2.94801 0.00372 0.00000 0.05147 0.05005 -2.89795 D21 -1.08998 0.00087 0.00000 0.05211 0.05187 -1.03811 D22 1.48740 -0.00446 0.00000 -0.06441 -0.05819 1.42920 D23 1.31250 0.00351 0.00000 0.04338 0.04120 1.35370 D24 -3.11266 0.00066 0.00000 0.04402 0.04302 -3.06964 D25 -0.53529 -0.00467 0.00000 -0.07250 -0.06705 -0.60233 D26 -0.38757 -0.00677 0.00000 -0.03055 -0.03028 -0.41785 D27 -2.82356 -0.00295 0.00000 -0.01554 -0.01555 -2.83911 D28 1.47393 -0.00663 0.00000 -0.01188 -0.01181 1.46212 D29 1.14385 0.01584 0.00000 0.00453 0.00520 1.14905 D30 -1.29214 0.01966 0.00000 0.01954 0.01993 -1.27220 D31 3.00535 0.01598 0.00000 0.02319 0.02367 3.02902 D32 2.93237 -0.00166 0.00000 -0.01638 -0.01581 2.91655 D33 0.49638 0.00217 0.00000 -0.00137 -0.00108 0.49529 D34 -1.48932 -0.00151 0.00000 0.00228 0.00265 -1.48667 D35 -1.02272 0.00163 0.00000 0.03198 0.03200 -0.99072 D36 0.82593 0.00088 0.00000 0.02822 0.02878 0.85471 D37 2.83229 0.00409 0.00000 -0.04987 -0.04893 2.78337 D38 1.09098 -0.00142 0.00000 0.03966 0.03969 1.13067 D39 2.93963 -0.00218 0.00000 0.03590 0.03647 2.97610 D40 -1.33719 0.00103 0.00000 -0.04219 -0.04124 -1.37843 D41 3.11398 -0.00097 0.00000 0.03132 0.03119 -3.13801 D42 -1.32055 -0.00173 0.00000 0.02756 0.02797 -1.29258 D43 0.68581 0.00148 0.00000 -0.05053 -0.04974 0.63607 D44 0.37495 0.00653 0.00000 -0.02476 -0.02469 0.35026 D45 -1.48479 0.00623 0.00000 -0.04189 -0.04206 -1.52684 D46 2.81759 0.00240 0.00000 -0.03984 -0.03968 2.77791 D47 -1.20163 -0.01411 0.00000 -0.02511 -0.02493 -1.22656 D48 -3.06137 -0.01441 0.00000 -0.04223 -0.04229 -3.10367 D49 1.24100 -0.01825 0.00000 -0.04018 -0.03991 1.20109 D50 -2.93448 0.00147 0.00000 0.00676 0.00699 -2.92749 D51 1.48897 0.00117 0.00000 -0.01037 -0.01038 1.47859 D52 -0.49184 -0.00267 0.00000 -0.00831 -0.00800 -0.49984 D53 1.99954 -0.00424 0.00000 -0.01212 -0.01398 1.98556 D54 0.09764 0.00239 0.00000 -0.02322 -0.02307 0.07457 D55 -1.74296 -0.03017 0.00000 -0.14082 -0.13771 -1.88068 D56 -1.46353 0.00536 0.00000 0.02392 0.02194 -1.44159 D57 2.91776 0.01200 0.00000 0.01282 0.01284 2.93061 D58 1.07716 -0.02056 0.00000 -0.10479 -0.10180 0.97537 D59 -0.15823 -0.00261 0.00000 0.00406 0.00430 -0.15393 D60 -3.01652 -0.01664 0.00000 -0.03438 -0.03325 -3.04977 D61 -0.00202 0.00153 0.00000 -0.04553 -0.04566 -0.04769 D62 -1.52546 -0.01508 0.00000 -0.00415 -0.00603 -1.53149 D63 2.71544 -0.01925 0.00000 -0.00661 -0.00816 2.70729 D64 1.51924 0.01541 0.00000 -0.00815 -0.00685 1.51239 D65 -0.00419 -0.00121 0.00000 0.03324 0.03278 0.02859 D66 -2.04648 -0.00538 0.00000 0.03078 0.03066 -2.01582 D67 -2.83341 0.01949 0.00000 0.08360 0.09104 -2.74237 D68 1.92633 0.00288 0.00000 0.12498 0.13067 2.05700 D69 -0.11595 -0.00129 0.00000 0.12253 0.12855 0.01260 D70 -1.92819 0.00308 0.00000 0.00437 0.00322 -1.92497 D71 1.53316 -0.00679 0.00000 -0.01167 -0.01275 1.52041 D72 -0.09125 -0.00037 0.00000 -0.03104 -0.03077 -0.12202 D73 -2.91309 -0.01024 0.00000 -0.04708 -0.04673 -2.95982 D74 1.85200 0.02752 0.00000 0.02285 0.02246 1.87446 D75 -0.96983 0.01765 0.00000 0.00681 0.00649 -0.96334 D76 0.15607 0.00196 0.00000 0.01530 0.01500 0.17106 D77 3.01115 0.01626 0.00000 0.04203 0.04088 3.05203 D78 -0.00397 0.00011 0.00000 0.03085 0.03096 0.02698 D79 1.72879 0.01414 0.00000 0.06780 0.06789 1.79668 D80 -2.47529 0.00764 0.00000 0.05481 0.05483 -2.42045 D81 2.46304 -0.00730 0.00000 0.00497 0.00509 2.46813 D82 -2.08738 0.00673 0.00000 0.04191 0.04202 -2.04536 D83 -0.00827 0.00023 0.00000 0.02893 0.02897 0.02069 D84 -1.74639 -0.01394 0.00000 -0.00844 -0.00819 -1.75459 D85 -0.01363 0.00010 0.00000 0.02850 0.02874 0.01511 D86 2.06548 -0.00640 0.00000 0.01551 0.01569 2.08116 Item Value Threshold Converged? Maximum Force 0.049386 0.000450 NO RMS Force 0.014948 0.000300 NO Maximum Displacement 0.284097 0.001800 NO RMS Displacement 0.042577 0.001200 NO Predicted change in Energy=-4.780679D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277095 1.126997 0.740442 2 6 0 -0.033446 1.146048 -0.711958 3 6 0 -0.711496 0.305578 -1.530343 4 6 0 -1.222339 0.323780 1.256250 5 1 0 0.057878 2.151402 1.088571 6 1 0 0.422426 2.152416 -0.938275 7 6 0 1.635542 -0.556983 -0.726579 8 6 0 0.461323 -1.457239 -0.527354 9 6 0 0.193160 -1.509932 0.829248 10 6 0 1.171073 -0.608586 1.516175 11 8 0 2.090915 -0.178023 0.545188 12 8 0 1.432335 -0.458201 2.688187 13 8 0 2.336660 -0.361679 -1.693401 14 6 0 -2.062319 -0.213323 -1.133414 15 6 0 -2.341973 -0.224172 0.407765 16 1 0 -2.435892 -1.094591 -1.667346 17 1 0 -2.616372 0.682926 -1.499492 18 1 0 -3.005060 0.658585 0.569013 19 1 0 -2.858698 -1.118890 0.772031 20 1 0 -0.424260 0.115229 -2.565472 21 1 0 0.374799 -2.545559 1.124739 22 1 0 0.741827 -2.496581 -0.774343 23 1 0 -1.318626 0.128881 2.326095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472819 0.000000 3 C 2.453549 1.354953 0.000000 4 C 1.343392 2.442015 2.833089 0.000000 5 H 1.132610 2.064215 3.295105 2.237694 0.000000 6 H 2.087799 1.127748 2.246583 3.296225 2.059369 7 C 2.940429 2.384543 2.626525 3.588152 3.622036 8 C 2.971674 2.656309 2.342864 3.031170 3.974453 9 C 2.680004 3.079106 3.111615 2.355518 3.672998 10 C 2.389812 3.081263 3.696083 2.581722 3.006590 11 O 2.710844 2.801158 3.520683 3.425648 3.139224 12 O 3.037880 4.035234 4.793263 3.115964 3.355284 13 O 3.869298 2.975546 3.124592 4.672983 4.387231 14 C 2.914587 2.478274 1.500512 2.589313 3.876129 15 C 2.489991 2.908708 2.587538 1.507900 3.444726 16 H 3.923430 3.421253 2.225485 3.468703 4.934616 17 H 3.269055 2.739745 1.942137 3.109088 4.000763 18 H 2.773191 3.272460 3.129272 1.939712 3.446742 19 H 3.421941 3.913339 3.455505 2.234600 4.393339 20 H 3.460405 2.156580 1.090976 3.909730 4.210759 21 H 3.749709 4.143439 4.044562 3.286526 4.707780 22 H 4.057474 3.724740 3.245886 3.991953 5.053908 23 H 2.143670 3.451969 3.907934 1.091708 2.741683 6 7 8 9 10 6 H 0.000000 7 C 2.976123 0.000000 8 C 3.633177 1.492964 0.000000 9 C 4.073020 2.325763 1.383856 0.000000 10 C 3.769340 2.290925 2.323783 1.496866 0.000000 11 O 3.227300 1.402985 2.332876 2.335840 1.405101 12 O 4.581098 3.422233 3.504376 2.469281 1.210160 13 O 3.248874 1.210147 2.465118 3.503831 3.423585 14 C 3.436388 3.736013 2.878091 3.258899 4.198974 15 C 3.886116 4.149473 3.202089 2.873626 3.703761 16 H 4.386864 4.213150 3.134477 3.649301 4.835411 17 H 3.421792 4.495947 3.872669 4.257361 5.010688 18 H 4.031266 4.969039 4.206488 3.872828 4.465750 19 H 4.938863 4.770719 3.581260 3.077341 4.129555 20 H 2.741309 2.841862 2.722286 3.813985 4.441716 21 H 5.131205 2.995210 1.980237 1.092168 2.130525 22 H 4.662838 2.136129 1.104499 1.961126 2.999208 23 H 4.216879 4.303061 3.718356 2.685471 2.720006 11 12 13 14 15 11 O 0.000000 12 O 2.259352 0.000000 13 O 2.259514 4.474979 0.000000 14 C 4.479766 5.184323 4.436960 0.000000 15 C 4.435258 4.415937 5.130635 1.566383 0.000000 16 H 5.121268 5.859935 4.828570 1.096026 2.252229 17 H 5.203893 5.935559 5.065701 1.115459 2.129730 18 H 5.164247 5.042676 5.890113 2.132426 1.115771 19 H 5.043348 4.745643 5.800299 2.254992 1.095543 20 H 4.011024 5.601491 2.934388 2.200449 3.554287 21 H 2.980966 2.814216 4.069416 4.059326 3.644687 22 H 2.989467 4.076875 2.818859 3.633928 4.008871 23 H 3.858859 2.836117 5.455100 3.555051 2.202698 16 17 18 19 20 16 H 0.000000 17 H 1.794523 0.000000 18 H 2.898082 2.104847 0.000000 19 H 2.475866 2.909481 1.795008 0.000000 20 H 2.513356 2.502788 4.096432 4.311434 0.000000 21 H 4.219127 5.124140 4.690290 3.551802 4.619086 22 H 3.586213 4.681090 5.079256 4.153684 3.374827 23 H 4.323510 4.077527 2.492385 2.518704 4.972676 21 22 23 21 H 0.000000 22 H 1.934844 0.000000 23 H 3.385790 4.555352 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 -0.515021 -0.686072 1.276638 2 6 0 -0.645778 0.780514 1.241673 3 6 0 -1.346221 1.381316 0.249547 4 6 0 -1.146321 -1.442420 0.363347 5 1 0 -0.290257 -0.915946 2.362661 6 1 0 -0.444852 1.136423 2.292755 7 6 0 1.240818 1.184947 -0.159482 8 6 0 0.330106 0.674240 -1.226592 9 6 0 0.419724 -0.706686 -1.234985 10 6 0 1.362580 -1.102673 -0.141904 11 8 0 1.922682 0.079497 0.370998 12 8 0 1.875103 -2.165930 0.125098 13 8 0 1.635033 2.302434 0.086021 14 6 0 -2.443458 0.642356 -0.458651 15 6 0 -2.326472 -0.919064 -0.415820 16 1 0 -2.776216 1.044974 -1.422209 17 1 0 -3.219889 0.873545 0.308132 18 1 0 -3.073868 -1.225735 0.353788 19 1 0 -2.570903 -1.421533 -1.358154 20 1 0 -1.295256 2.451292 0.042708 21 1 0 0.848444 -0.967499 -2.205040 22 1 0 0.719384 0.962985 -2.219067 23 1 0 -0.938875 -2.505252 0.224853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2327611 0.9506992 0.6992646 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0121086902 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.001228 0.003098 0.011251 Ang= 1.34 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) = 0.104692632796 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0022 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 -0.011563272 0.061923132 -0.057706340 2 6 -0.027738295 0.042540024 0.039667804 3 6 -0.007248501 -0.021981889 0.001982468 4 6 -0.017221936 -0.035604162 0.001849427 5 1 0.007262084 -0.029331839 0.022338862 6 1 0.012564057 -0.027409490 -0.016614940 7 6 -0.008240896 -0.017787935 0.006416759 8 6 0.033983427 -0.015814302 0.013509160 9 6 0.036970284 0.001186497 -0.001656377 10 6 -0.004155106 -0.021109675 -0.010240570 11 8 0.013760223 0.020416764 0.003572783 12 8 0.009088869 0.013236652 0.021576325 13 8 0.017869560 0.013287976 -0.015667035 14 6 0.013104263 0.019679940 0.034381679 15 6 0.027000070 0.025079400 -0.024791947 16 1 0.003966188 -0.011884220 -0.000161517 17 1 -0.019745439 0.003824774 -0.007916707 18 1 -0.021514638 0.003050888 0.000072395 19 1 0.004354082 -0.011740736 0.001638952 20 1 0.001795180 0.002693076 -0.007520409 21 1 -0.038393348 -0.013107497 0.031052596 22 1 -0.023584612 -0.004385153 -0.043968232 23 1 -0.002312243 0.003237776 0.008184862 ------------------------------------------------------------------- Cartesian Forces: Max 0.061923132 RMS 0.021679158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031589731 RMS 0.010708672 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 --- -0.05953 -0.00033 0.00234 0.00378 0.00525 Eigenvalues --- 0.00850 0.00911 0.01266 0.01505 0.01600 Eigenvalues --- 0.01937 0.01969 0.02261 0.02445 0.02532 Eigenvalues --- 0.03719 0.03841 0.04153 0.04582 0.04638 Eigenvalues --- 0.05147 0.05341 0.05393 0.05613 0.06304 Eigenvalues --- 0.06423 0.06755 0.07043 0.07452 0.08109 Eigenvalues --- 0.08658 0.10328 0.10531 0.12058 0.13313 Eigenvalues --- 0.13800 0.14472 0.16741 0.17323 0.20643 Eigenvalues --- 0.22095 0.25695 0.27690 0.32213 0.33487 Eigenvalues --- 0.35255 0.37510 0.39250 0.39411 0.39819 Eigenvalues --- 0.41051 0.41063 0.42069 0.43426 0.43851 Eigenvalues --- 0.45171 0.45967 0.56498 0.64517 0.71644 Eigenvalues --- 0.78545 1.40095 1.40909 Eigenvectors required to have negative eigenvalues: R6 R9 R1 D62 D64 1 -0.54175 -0.52734 -0.16737 -0.15212 0.14054 D12 A29 D6 R21 D44 1 0.13880 0.13617 -0.13523 -0.13474 0.13259 RFO step: Lambda0=5.506210230D-05 Lambda=-8.57829692D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.05419271 RMS(Int)= 0.00325808 Iteration 2 RMS(Cart)= 0.00322077 RMS(Int)= 0.00106377 Iteration 3 RMS(Cart)= 0.00000686 RMS(Int)= 0.00106373 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78322 -0.01457 0.00000 -0.04946 -0.05039 2.73284 R2 2.53864 0.02168 0.00000 0.02263 0.02190 2.56054 R3 2.14032 -0.01752 0.00000 -0.02635 -0.02635 2.11397 R4 2.56049 0.00958 0.00000 0.01658 0.01638 2.57687 R5 2.13113 -0.01605 0.00000 -0.02356 -0.02356 2.10757 R6 4.42737 0.01721 0.00000 0.00283 0.00389 4.43126 R7 2.83556 -0.00609 0.00000 -0.01497 -0.01526 2.82030 R8 2.06165 0.00714 0.00000 0.00786 0.00786 2.06951 R9 4.45128 0.01938 0.00000 0.03443 0.03391 4.48519 R10 2.84952 -0.01152 0.00000 -0.02501 -0.02468 2.82484 R11 2.06303 0.00765 0.00000 0.00997 0.00997 2.07300 R12 2.82129 0.01611 0.00000 0.00839 0.00832 2.82961 R13 2.65126 0.01043 0.00000 0.00215 0.00216 2.65341 R14 2.28685 0.02501 0.00000 0.01011 0.01011 2.29696 R15 2.61511 0.03159 0.00000 0.00935 0.01028 2.62539 R16 2.08720 0.00797 0.00000 -0.00422 -0.00422 2.08298 R17 2.82867 0.01363 0.00000 0.00455 0.00460 2.83327 R18 2.06390 0.01445 0.00000 0.00652 0.00652 2.07042 R19 2.65526 0.01016 0.00000 0.00211 0.00216 2.65742 R20 2.28687 0.02450 0.00000 0.01021 0.01021 2.29708 R21 2.96003 -0.02698 0.00000 0.02298 0.02295 2.98299 R22 2.07119 0.00828 0.00000 0.01336 0.01336 2.08455 R23 2.10791 0.01548 0.00000 0.01823 0.01823 2.12614 R24 2.10850 0.01521 0.00000 0.01837 0.01837 2.12687 R25 2.07028 0.00808 0.00000 0.01292 0.01292 2.08320 A1 2.09760 -0.00405 0.00000 0.00825 0.00753 2.10513 A2 1.81572 0.02030 0.00000 0.07931 0.07950 1.89522 A3 2.25346 -0.01183 0.00000 -0.05032 -0.05228 2.20119 A4 2.09996 -0.00225 0.00000 -0.00365 -0.00370 2.09627 A5 1.85075 0.01881 0.00000 0.06791 0.06756 1.91831 A6 2.25830 -0.01386 0.00000 -0.04098 -0.04201 2.21629 A7 1.52842 0.01737 0.00000 0.02313 0.02358 1.55201 A8 2.10045 -0.00207 0.00000 -0.01237 -0.01277 2.08768 A9 2.15262 -0.00115 0.00000 0.00117 0.00078 2.15340 A10 1.64808 -0.00675 0.00000 0.01890 0.01882 1.66690 A11 1.71440 -0.00890 0.00000 -0.03052 -0.03063 1.68378 A12 2.01271 0.00266 0.00000 0.00865 0.00934 2.02205 A13 1.54381 0.01585 0.00000 0.03001 0.03043 1.57424 A14 2.12195 -0.00330 0.00000 0.00959 0.01004 2.13199 A15 2.14727 0.00071 0.00000 -0.00710 -0.00752 2.13975 A16 1.63214 -0.00673 0.00000 -0.04347 -0.04468 1.58746 A17 1.66259 -0.00727 0.00000 -0.00245 -0.00171 1.66088 A18 2.00541 0.00216 0.00000 -0.00060 -0.00072 2.00469 A19 1.87255 0.00629 0.00000 0.01193 0.01159 1.88414 A20 2.29108 0.00790 0.00000 0.02301 0.02277 2.31385 A21 2.08583 -0.01167 0.00000 -0.02338 -0.02396 2.06187 A22 1.45341 0.01266 0.00000 0.03192 0.03300 1.48640 A23 1.92977 -0.00845 0.00000 -0.01474 -0.01545 1.91432 A24 2.40302 -0.02413 0.00000 -0.12673 -0.12595 2.27708 A25 1.88198 -0.00585 0.00000 -0.00568 -0.00554 1.87644 A26 1.91542 -0.00190 0.00000 0.03652 0.03746 1.95288 A27 1.80555 0.02602 0.00000 0.09154 0.08702 1.89257 A28 1.83850 -0.00472 0.00000 0.00397 0.00357 1.84206 A29 1.41075 0.01318 0.00000 0.00656 0.00779 1.41854 A30 2.48009 -0.02569 0.00000 -0.11634 -0.11594 2.36415 A31 1.87585 -0.00458 0.00000 -0.00501 -0.00521 1.87064 A32 1.84326 0.02397 0.00000 0.07885 0.07649 1.91975 A33 1.91577 -0.00311 0.00000 0.03752 0.03698 1.95275 A34 1.87033 0.00676 0.00000 0.01335 0.01315 1.88348 A35 2.29204 0.00770 0.00000 0.02445 0.02408 2.31612 A36 2.08271 -0.01168 0.00000 -0.02468 -0.02540 2.05732 A37 1.90833 -0.00281 0.00000 -0.01240 -0.01191 1.89642 A38 2.00798 0.00415 0.00000 0.00447 0.00225 2.01024 A39 2.04433 -0.00707 0.00000 -0.02073 -0.02020 2.02413 A40 1.65337 0.01053 0.00000 0.04861 0.04905 1.70243 A41 1.99642 -0.00025 0.00000 -0.01068 -0.01014 1.98629 A42 1.81295 -0.00381 0.00000 -0.00034 -0.00061 1.81234 A43 1.89322 -0.00175 0.00000 -0.00773 -0.00772 1.88551 A44 2.00265 0.00423 0.00000 -0.01627 -0.01782 1.98483 A45 1.64331 0.01067 0.00000 0.05277 0.05310 1.69640 A46 2.04867 -0.00711 0.00000 -0.01579 -0.01554 2.03313 A47 1.81606 -0.00358 0.00000 -0.00092 -0.00035 1.81571 A48 2.00095 -0.00048 0.00000 0.00017 -0.00009 2.00086 A49 1.89419 -0.00176 0.00000 -0.00594 -0.00596 1.88823 D1 -0.05925 0.00143 0.00000 0.02408 0.02432 -0.03493 D2 2.71441 0.00493 0.00000 0.07057 0.07358 2.78799 D3 -2.74442 -0.00377 0.00000 -0.02977 -0.03359 -2.77801 D4 0.02924 -0.00028 0.00000 0.01672 0.01567 0.04491 D5 1.27179 -0.00320 0.00000 -0.03624 -0.03655 1.23523 D6 -0.35444 -0.00501 0.00000 -0.00371 -0.00298 -0.35742 D7 2.93455 -0.00153 0.00000 -0.01987 -0.01931 2.91524 D8 -2.45347 0.01351 0.00000 0.07631 0.07438 -2.37909 D9 2.20349 0.01170 0.00000 0.10884 0.10796 2.31145 D10 -0.79071 0.01517 0.00000 0.09267 0.09163 -0.69909 D11 -1.18104 0.00054 0.00000 -0.01480 -0.01498 -1.19602 D12 0.45453 0.00287 0.00000 0.02067 0.02013 0.47466 D13 -2.89589 -0.00018 0.00000 0.00648 0.00612 -2.88978 D14 2.42430 -0.01239 0.00000 -0.10170 -0.10103 2.32327 D15 -2.22332 -0.01006 0.00000 -0.06624 -0.06592 -2.28924 D16 0.70944 -0.01311 0.00000 -0.08043 -0.07993 0.62951 D17 -0.79903 0.00040 0.00000 0.00982 0.00964 -0.78938 D18 1.06082 -0.00124 0.00000 0.01530 0.01529 1.07612 D19 -2.75505 -0.00343 0.00000 -0.04165 -0.03822 -2.79327 D20 -2.89795 0.00133 0.00000 0.02080 0.02023 -2.87772 D21 -1.03811 -0.00031 0.00000 0.02627 0.02589 -1.01222 D22 1.42920 -0.00251 0.00000 -0.03067 -0.02762 1.40158 D23 1.35370 0.00137 0.00000 0.01300 0.01212 1.36581 D24 -3.06964 -0.00027 0.00000 0.01848 0.01777 -3.05187 D25 -0.60233 -0.00247 0.00000 -0.03846 -0.03574 -0.63807 D26 -0.41785 -0.00520 0.00000 -0.08661 -0.08656 -0.50440 D27 -2.83911 -0.00108 0.00000 -0.04740 -0.04734 -2.88645 D28 1.46212 -0.00308 0.00000 -0.06081 -0.06063 1.40149 D29 1.14905 0.01087 0.00000 -0.04962 -0.04957 1.09948 D30 -1.27220 0.01499 0.00000 -0.01041 -0.01035 -1.28256 D31 3.02902 0.01299 0.00000 -0.02382 -0.02365 3.00538 D32 2.91655 -0.00200 0.00000 -0.07289 -0.07282 2.84373 D33 0.49529 0.00213 0.00000 -0.03368 -0.03361 0.46169 D34 -1.48667 0.00013 0.00000 -0.04709 -0.04690 -1.53356 D35 -0.99072 0.00200 0.00000 0.03591 0.03596 -0.95476 D36 0.85471 0.00082 0.00000 0.03190 0.03212 0.88683 D37 2.78337 0.00503 0.00000 0.06683 0.06587 2.84923 D38 1.13067 -0.00046 0.00000 0.04692 0.04672 1.17739 D39 2.97610 -0.00165 0.00000 0.04292 0.04288 3.01898 D40 -1.37843 0.00257 0.00000 0.07784 0.07663 -1.30180 D41 -3.13801 0.00002 0.00000 0.04034 0.04052 -3.09749 D42 -1.29258 -0.00116 0.00000 0.03634 0.03668 -1.25590 D43 0.63607 0.00306 0.00000 0.07126 0.07043 0.70650 D44 0.35026 0.00525 0.00000 -0.06542 -0.06561 0.28465 D45 -1.52684 0.00292 0.00000 -0.08749 -0.08761 -1.61446 D46 2.77791 0.00077 0.00000 -0.10721 -0.10731 2.67060 D47 -1.22656 -0.00904 0.00000 -0.07459 -0.07414 -1.30070 D48 -3.10367 -0.01136 0.00000 -0.09666 -0.09614 3.08338 D49 1.20109 -0.01352 0.00000 -0.11638 -0.11583 1.08526 D50 -2.92749 0.00197 0.00000 -0.05109 -0.05109 -2.97859 D51 1.47859 -0.00036 0.00000 -0.07317 -0.07309 1.40550 D52 -0.49984 -0.00251 0.00000 -0.09289 -0.09279 -0.59263 D53 1.98556 -0.00333 0.00000 -0.01192 -0.01231 1.97324 D54 0.07457 0.00169 0.00000 -0.00606 -0.00604 0.06853 D55 -1.88068 -0.02481 0.00000 -0.12828 -0.12702 -2.00769 D56 -1.44159 0.00505 0.00000 0.03147 0.03112 -1.41047 D57 2.93061 0.01007 0.00000 0.03734 0.03739 2.96800 D58 0.97537 -0.01643 0.00000 -0.08488 -0.08358 0.89178 D59 -0.15393 -0.00154 0.00000 0.01177 0.01157 -0.14235 D60 -3.04977 -0.01210 0.00000 -0.03369 -0.03259 -3.08236 D61 -0.04769 0.00127 0.00000 -0.02250 -0.02227 -0.06995 D62 -1.53149 -0.01041 0.00000 -0.02948 -0.03038 -1.56188 D63 2.70729 -0.01657 0.00000 -0.10948 -0.11260 2.59468 D64 1.51239 0.01052 0.00000 0.00628 0.00744 1.51984 D65 0.02859 -0.00116 0.00000 -0.00070 -0.00067 0.02792 D66 -2.01582 -0.00732 0.00000 -0.08071 -0.08289 -2.09871 D67 -2.74237 0.01827 0.00000 0.08884 0.09353 -2.64885 D68 2.05700 0.00658 0.00000 0.08186 0.08541 2.14241 D69 0.01260 0.00043 0.00000 0.00186 0.00319 0.01579 D70 -1.92497 0.00079 0.00000 0.00023 0.00027 -1.92471 D71 1.52041 -0.00780 0.00000 -0.04573 -0.04600 1.47441 D72 -0.12202 0.00001 0.00000 0.00673 0.00668 -0.11534 D73 -2.95982 -0.00858 0.00000 -0.03922 -0.03959 -2.99941 D74 1.87446 0.02421 0.00000 0.11602 0.11602 1.99048 D75 -0.96334 0.01562 0.00000 0.07006 0.06975 -0.89359 D76 0.17106 0.00110 0.00000 -0.01183 -0.01161 0.15946 D77 3.05203 0.01197 0.00000 0.03670 0.03567 3.08770 D78 0.02698 -0.00001 0.00000 0.10419 0.10429 0.13127 D79 1.79668 0.01192 0.00000 0.15899 0.15898 1.95565 D80 -2.42045 0.00717 0.00000 0.15122 0.15143 -2.26902 D81 2.46813 -0.00694 0.00000 0.06165 0.06159 2.52972 D82 -2.04536 0.00500 0.00000 0.11645 0.11628 -1.92909 D83 0.02069 0.00024 0.00000 0.10868 0.10873 0.12942 D84 -1.75459 -0.01165 0.00000 0.04647 0.04667 -1.70791 D85 0.01511 0.00028 0.00000 0.10127 0.10136 0.11647 D86 2.08116 -0.00447 0.00000 0.09349 0.09381 2.17498 Item Value Threshold Converged? Maximum Force 0.031590 0.000450 NO RMS Force 0.010709 0.000300 NO Maximum Displacement 0.265460 0.001800 NO RMS Displacement 0.054467 0.001200 NO Predicted change in Energy=-4.726121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292282 1.184589 0.701939 2 6 0 -0.039921 1.177296 -0.722009 3 6 0 -0.708226 0.306155 -1.530676 4 6 0 -1.220324 0.358451 1.242505 5 1 0 0.034316 2.170760 1.116921 6 1 0 0.453524 2.130420 -1.025186 7 6 0 1.676216 -0.578803 -0.705998 8 6 0 0.475235 -1.456667 -0.535420 9 6 0 0.184335 -1.507968 0.822113 10 6 0 1.177415 -0.628898 1.521352 11 8 0 2.122556 -0.203020 0.571162 12 8 0 1.426775 -0.438689 2.695758 13 8 0 2.398426 -0.348832 -1.656240 14 6 0 -2.059563 -0.184047 -1.129478 15 6 0 -2.315215 -0.250155 0.426809 16 1 0 -2.438553 -1.061225 -1.680613 17 1 0 -2.647567 0.716141 -1.460805 18 1 0 -3.087886 0.547306 0.610555 19 1 0 -2.720000 -1.210669 0.785700 20 1 0 -0.408312 0.089766 -2.561477 21 1 0 0.234324 -2.543287 1.177078 22 1 0 0.662632 -2.483106 -0.890800 23 1 0 -1.297544 0.182566 2.322539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446156 0.000000 3 C 2.435000 1.363621 0.000000 4 C 1.354982 2.433757 2.820552 0.000000 5 H 1.118664 2.091446 3.322332 2.207794 0.000000 6 H 2.105656 1.115280 2.221064 3.329274 2.183114 7 C 2.994466 2.455457 2.673726 3.614562 3.684965 8 C 3.016019 2.690346 2.344921 3.054601 4.010344 9 C 2.737054 3.105680 3.102149 2.373461 3.693569 10 C 2.473900 3.126805 3.707404 2.608020 3.050955 11 O 2.788190 2.872954 3.562346 3.455546 3.208337 12 O 3.092815 4.055088 4.793305 3.123222 3.352744 13 O 3.892595 3.024465 3.177430 4.690237 4.430325 14 C 2.889728 2.469461 1.492437 2.573893 3.869851 15 C 2.495284 2.921364 2.592999 1.494841 3.443455 16 H 3.914934 3.418089 2.210484 3.470472 4.938320 17 H 3.231760 2.749237 1.983435 3.077799 3.994131 18 H 2.868776 3.385661 3.210265 1.980609 3.555299 19 H 3.411464 3.893378 3.422512 2.218071 4.373789 20 H 3.444123 2.168427 1.095136 3.898952 4.249360 21 H 3.794751 4.186225 4.042234 3.246594 4.718672 22 H 4.111042 3.731034 3.173117 4.021314 5.107269 23 H 2.154285 3.440985 3.899980 1.096984 2.679605 6 7 8 9 10 6 H 0.000000 7 C 2.989440 0.000000 8 C 3.620433 1.497364 0.000000 9 C 4.089358 2.328987 1.389298 0.000000 10 C 3.823966 2.283068 2.325633 1.499302 0.000000 11 O 3.283129 1.404126 2.347301 2.350014 1.406245 12 O 4.625253 3.413766 3.518838 2.489490 1.215562 13 O 3.213653 1.215497 2.486403 3.519663 3.415610 14 C 3.418075 3.780372 2.897872 3.255235 4.207471 15 C 3.929548 4.162066 3.188756 2.825971 3.679665 16 H 4.356638 4.256047 3.155630 3.652774 4.849197 17 H 3.436090 4.576212 3.915267 4.263572 5.033177 18 H 4.209926 5.069329 4.245585 3.869927 4.517277 19 H 4.951105 4.685204 3.466323 2.919739 4.008676 20 H 2.695778 2.869676 2.697594 3.788491 4.438524 21 H 5.171224 3.079647 2.042408 1.095621 2.161673 22 H 4.620218 2.165150 1.102267 2.028235 3.085704 23 H 4.250605 4.312189 3.741358 2.702804 2.725031 11 12 13 14 15 11 O 0.000000 12 O 2.248012 0.000000 13 O 2.249152 4.460052 0.000000 14 C 4.514715 5.181875 4.492025 0.000000 15 C 4.440368 4.380202 5.154342 1.578530 0.000000 16 H 5.158558 5.872047 4.889219 1.103098 2.261476 17 H 5.265721 5.933878 5.160853 1.125106 2.146455 18 H 5.264336 5.069756 6.003418 2.149427 1.125489 19 H 4.950932 4.630337 5.736211 2.271132 1.102380 20 H 4.037875 5.593329 2.981543 2.202776 3.561134 21 H 3.067475 2.856163 4.186485 4.018474 3.510201 22 H 3.076931 4.198447 2.855522 3.571132 3.948385 23 H 3.861745 2.819071 5.456488 3.554082 2.194698 16 17 18 19 20 16 H 0.000000 17 H 1.803061 0.000000 18 H 2.873752 2.124363 0.000000 19 H 2.486815 2.960512 1.804576 0.000000 20 H 2.494510 2.572564 4.177468 4.270671 0.000000 21 H 4.184158 5.087985 4.572723 3.264518 4.617655 22 H 3.501842 4.638696 5.050134 3.983961 3.249269 23 H 4.344439 4.052279 2.503847 2.515226 4.965174 21 22 23 21 H 0.000000 22 H 2.112626 0.000000 23 H 3.330012 4.612337 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 -0.570359 -0.637432 1.322723 2 6 0 -0.661535 0.804433 1.258846 3 6 0 -1.334556 1.402560 0.234762 4 6 0 -1.183476 -1.409482 0.393206 5 1 0 -0.336645 -0.933649 2.375835 6 1 0 -0.430758 1.244219 2.257435 7 6 0 1.295128 1.157768 -0.181949 8 6 0 0.343679 0.676803 -1.233385 9 6 0 0.392899 -0.711615 -1.238155 10 6 0 1.349255 -1.124551 -0.159835 11 8 0 1.954024 0.037949 0.350431 12 8 0 1.828876 -2.197621 0.150124 13 8 0 1.721724 2.260845 0.098533 14 6 0 -2.444710 0.672021 -0.444384 15 6 0 -2.312596 -0.900970 -0.444082 16 1 0 -2.779813 1.090512 -1.408436 17 1 0 -3.244644 0.875057 0.320303 18 1 0 -3.150027 -1.245036 0.224539 19 1 0 -2.444269 -1.373455 -1.431332 20 1 0 -1.250921 2.469043 0.000366 21 1 0 0.708258 -1.071899 -2.223614 22 1 0 0.622331 1.038940 -2.236481 23 1 0 -0.972874 -2.480322 0.282203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2272585 0.9361181 0.6949548 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.5597954575 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.002417 0.000838 0.009459 Ang= 1.12 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) = 0.590216032584E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019801205 0.042768764 -0.032960066 2 6 -0.024384898 0.029173783 0.017974023 3 6 -0.002088799 -0.017150310 0.003492024 4 6 -0.004001643 -0.028155760 0.002301683 5 1 0.009884616 -0.021083757 0.016934169 6 1 0.013371637 -0.020393111 -0.011060637 7 6 -0.004110600 -0.012441813 -0.000056154 8 6 0.032985528 -0.014902032 0.019268191 9 6 0.040626406 -0.001731242 -0.005868034 10 6 -0.003076545 -0.015419149 -0.002116436 11 8 0.005468559 0.014710652 0.001431509 12 8 0.003847267 0.008509424 0.010366481 13 8 0.008428497 0.008359952 -0.007169200 14 6 0.003764450 0.014203740 0.035576056 15 6 0.014711288 0.024648798 -0.031830116 16 1 0.003928974 -0.008076255 0.001967850 17 1 -0.012671248 -0.000866607 -0.004944897 18 1 -0.013820410 -0.003321494 -0.000065390 19 1 0.005609649 -0.007234942 -0.000977830 20 1 0.001123644 0.003375153 -0.004273597 21 1 -0.035599449 -0.002260964 0.021616572 22 1 -0.022788175 0.002986122 -0.034289557 23 1 -0.001407542 0.004301049 0.004683356 ------------------------------------------------------------------- Cartesian Forces: Max 0.042768764 RMS 0.016840300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032001503 RMS 0.007671813 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 --- -0.05937 -0.00501 0.00236 0.00455 0.00831 Eigenvalues --- 0.00875 0.00983 0.01265 0.01590 0.01757 Eigenvalues --- 0.01927 0.02247 0.02306 0.02474 0.02514 Eigenvalues --- 0.03588 0.03818 0.04143 0.04591 0.04704 Eigenvalues --- 0.05323 0.05359 0.05451 0.05595 0.06149 Eigenvalues --- 0.06368 0.06729 0.06996 0.07436 0.08069 Eigenvalues --- 0.08712 0.10280 0.10861 0.12010 0.13253 Eigenvalues --- 0.13747 0.14220 0.16615 0.17169 0.20608 Eigenvalues --- 0.22076 0.25740 0.27628 0.32184 0.33547 Eigenvalues --- 0.35244 0.37490 0.39249 0.39410 0.39796 Eigenvalues --- 0.41050 0.41062 0.42064 0.43445 0.43843 Eigenvalues --- 0.45114 0.45823 0.56471 0.64452 0.71616 Eigenvalues --- 0.78468 1.40094 1.40907 Eigenvectors required to have negative eigenvalues: R6 R9 R1 D62 D64 1 0.54235 0.52678 0.16858 0.15414 -0.14217 A29 D6 D12 A22 D44 1 -0.13815 0.13720 -0.13677 -0.13496 -0.13126 RFO step: Lambda0=3.289123047D-05 Lambda=-6.50355578D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.582 Iteration 1 RMS(Cart)= 0.04814962 RMS(Int)= 0.00259500 Iteration 2 RMS(Cart)= 0.00248666 RMS(Int)= 0.00079671 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00079669 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73284 -0.00487 0.00000 0.00465 0.00415 2.73699 R2 2.56054 0.00946 0.00000 0.00726 0.00689 2.56744 R3 2.11397 -0.00942 0.00000 -0.01006 -0.01006 2.10391 R4 2.57687 0.00286 0.00000 0.00137 0.00124 2.57811 R5 2.10757 -0.00851 0.00000 -0.00910 -0.00910 2.09847 R6 4.43126 0.01028 0.00000 0.02618 0.02572 4.45698 R7 2.82030 -0.00257 0.00000 0.00586 0.00591 2.82621 R8 2.06951 0.00366 0.00000 0.00331 0.00331 2.07282 R9 4.48519 0.01140 0.00000 0.02733 0.02792 4.51311 R10 2.82484 -0.00476 0.00000 0.00900 0.00905 2.83389 R11 2.07300 0.00402 0.00000 0.00430 0.00430 2.07730 R12 2.82961 0.00734 0.00000 0.00350 0.00349 2.83310 R13 2.65341 0.00643 0.00000 0.00508 0.00497 2.65838 R14 2.29696 0.01219 0.00000 0.00557 0.00557 2.30252 R15 2.62539 0.01627 0.00000 -0.00515 -0.00486 2.62053 R16 2.08298 0.00440 0.00000 -0.00307 -0.00307 2.07991 R17 2.83327 0.00561 0.00000 0.00072 0.00079 2.83406 R18 2.07042 0.00752 0.00000 0.00099 0.00099 2.07141 R19 2.65742 0.00644 0.00000 0.00280 0.00275 2.66017 R20 2.29708 0.01214 0.00000 0.00578 0.00578 2.30286 R21 2.98299 -0.03200 0.00000 -0.17121 -0.17079 2.81220 R22 2.08455 0.00409 0.00000 0.01249 0.01249 2.09705 R23 2.12614 0.00739 0.00000 0.01380 0.01380 2.13994 R24 2.12687 0.00712 0.00000 0.01234 0.01234 2.13921 R25 2.08320 0.00393 0.00000 0.01229 0.01229 2.09548 A1 2.10513 -0.00450 0.00000 -0.01730 -0.01769 2.08744 A2 1.89522 0.01561 0.00000 0.05234 0.05223 1.94745 A3 2.20119 -0.00757 0.00000 -0.01034 -0.01156 2.18962 A4 2.09627 -0.00268 0.00000 -0.01995 -0.01995 2.07631 A5 1.91831 0.01431 0.00000 0.04755 0.04693 1.96524 A6 2.21629 -0.00939 0.00000 -0.01294 -0.01316 2.20312 A7 1.55201 0.01187 0.00000 0.02010 0.02067 1.57268 A8 2.08768 -0.00075 0.00000 -0.01196 -0.01200 2.07568 A9 2.15340 -0.00174 0.00000 -0.00041 -0.00073 2.15267 A10 1.66690 -0.00466 0.00000 0.02032 0.01927 1.68617 A11 1.68378 -0.00646 0.00000 -0.03099 -0.03081 1.65297 A12 2.02205 0.00219 0.00000 0.01024 0.01066 2.03271 A13 1.57424 0.01108 0.00000 0.03066 0.03109 1.60534 A14 2.13199 -0.00233 0.00000 0.00011 -0.00021 2.13178 A15 2.13975 -0.00038 0.00000 -0.00607 -0.00621 2.13354 A16 1.58746 -0.00494 0.00000 -0.02994 -0.02957 1.55789 A17 1.66088 -0.00494 0.00000 -0.00463 -0.00486 1.65602 A18 2.00469 0.00244 0.00000 0.00615 0.00656 2.01125 A19 1.88414 0.00293 0.00000 0.00295 0.00283 1.88697 A20 2.31385 0.00479 0.00000 0.01511 0.01490 2.32876 A21 2.06187 -0.00616 0.00000 -0.01050 -0.01085 2.05103 A22 1.48640 0.00851 0.00000 0.02094 0.02169 1.50809 A23 1.91432 -0.00580 0.00000 -0.02111 -0.02150 1.89283 A24 2.27708 -0.01948 0.00000 -0.09906 -0.09841 2.17867 A25 1.87644 -0.00284 0.00000 -0.00038 -0.00033 1.87611 A26 1.95288 0.00016 0.00000 0.01675 0.01557 1.96845 A27 1.89257 0.01861 0.00000 0.08318 0.08093 1.97350 A28 1.84206 -0.00300 0.00000 0.00020 0.00021 1.84228 A29 1.41854 0.00875 0.00000 0.01345 0.01391 1.43245 A30 2.36415 -0.02054 0.00000 -0.11851 -0.11757 2.24658 A31 1.87064 -0.00162 0.00000 0.00049 0.00037 1.87101 A32 1.91975 0.01713 0.00000 0.07530 0.07161 1.99136 A33 1.95275 -0.00084 0.00000 0.03428 0.03342 1.98617 A34 1.88348 0.00301 0.00000 0.00469 0.00462 1.88810 A35 2.31612 0.00468 0.00000 0.01302 0.01270 2.32882 A36 2.05732 -0.00596 0.00000 -0.00850 -0.00898 2.04833 A37 1.89642 -0.00157 0.00000 -0.00669 -0.00647 1.88995 A38 2.01024 0.00317 0.00000 0.01825 0.01672 2.02696 A39 2.02413 -0.00493 0.00000 -0.03184 -0.03121 1.99292 A40 1.70243 0.00780 0.00000 0.01904 0.01868 1.72111 A41 1.98629 -0.00113 0.00000 -0.00460 -0.00431 1.98198 A42 1.81234 -0.00252 0.00000 0.02406 0.02397 1.83631 A43 1.88551 -0.00105 0.00000 -0.01667 -0.01664 1.86886 A44 1.98483 0.00481 0.00000 0.01093 0.00937 1.99420 A45 1.69640 0.00805 0.00000 0.02681 0.02679 1.72319 A46 2.03313 -0.00562 0.00000 -0.03551 -0.03509 1.99804 A47 1.81571 -0.00250 0.00000 0.02338 0.02283 1.83853 A48 2.00086 -0.00213 0.00000 -0.00031 0.00017 2.00103 A49 1.88823 -0.00099 0.00000 -0.01473 -0.01462 1.87361 D1 -0.03493 0.00115 0.00000 0.03284 0.03171 -0.00322 D2 2.78799 0.00609 0.00000 0.07437 0.07418 2.86217 D3 -2.77801 -0.00558 0.00000 -0.02308 -0.02500 -2.80302 D4 0.04491 -0.00064 0.00000 0.01844 0.01747 0.06237 D5 1.23523 -0.00246 0.00000 -0.02554 -0.02531 1.20993 D6 -0.35742 -0.00355 0.00000 -0.00945 -0.00992 -0.36733 D7 2.91524 -0.00123 0.00000 -0.01175 -0.01171 2.90353 D8 -2.37909 0.01122 0.00000 0.05525 0.05477 -2.32432 D9 2.31145 0.01013 0.00000 0.07134 0.07016 2.38161 D10 -0.69909 0.01245 0.00000 0.06904 0.06837 -0.63072 D11 -1.19602 -0.00003 0.00000 -0.02530 -0.02540 -1.22142 D12 0.47466 0.00134 0.00000 0.00908 0.00768 0.48234 D13 -2.88978 -0.00003 0.00000 -0.00141 -0.00209 -2.89187 D14 2.32327 -0.01083 0.00000 -0.08593 -0.08568 2.23759 D15 -2.28924 -0.00946 0.00000 -0.05156 -0.05260 -2.34184 D16 0.62951 -0.01083 0.00000 -0.06205 -0.06237 0.56714 D17 -0.78938 0.00078 0.00000 0.01951 0.01980 -0.76959 D18 1.07612 0.00060 0.00000 0.02598 0.02617 1.10229 D19 -2.79327 -0.00123 0.00000 0.00791 0.00949 -2.78378 D20 -2.87772 0.00050 0.00000 0.02884 0.02850 -2.84922 D21 -1.01222 0.00032 0.00000 0.03531 0.03488 -0.97734 D22 1.40158 -0.00151 0.00000 0.01724 0.01819 1.41977 D23 1.36581 0.00016 0.00000 0.01995 0.01969 1.38550 D24 -3.05187 -0.00002 0.00000 0.02642 0.02607 -3.02581 D25 -0.63807 -0.00185 0.00000 0.00835 0.00938 -0.62869 D26 -0.50440 -0.00358 0.00000 -0.08543 -0.08555 -0.58996 D27 -2.88645 0.00035 0.00000 -0.06179 -0.06159 -2.94804 D28 1.40149 -0.00126 0.00000 -0.04195 -0.04170 1.35978 D29 1.09948 0.00739 0.00000 -0.05195 -0.05239 1.04710 D30 -1.28256 0.01132 0.00000 -0.02831 -0.02842 -1.31098 D31 3.00538 0.00971 0.00000 -0.00847 -0.00854 2.99684 D32 2.84373 -0.00185 0.00000 -0.07464 -0.07527 2.76846 D33 0.46169 0.00208 0.00000 -0.05099 -0.05130 0.41038 D34 -1.53356 0.00047 0.00000 -0.03115 -0.03142 -1.56498 D35 -0.95476 -0.00011 0.00000 0.00086 0.00134 -0.95342 D36 0.88683 0.00059 0.00000 0.00466 0.00515 0.89198 D37 2.84923 0.00323 0.00000 0.03817 0.03662 2.88585 D38 1.17739 -0.00227 0.00000 0.00120 0.00086 1.17826 D39 3.01898 -0.00156 0.00000 0.00500 0.00468 3.02366 D40 -1.30180 0.00107 0.00000 0.03852 0.03614 -1.26566 D41 -3.09749 -0.00064 0.00000 0.00389 0.00435 -3.09314 D42 -1.25590 0.00007 0.00000 0.00769 0.00816 -1.24774 D43 0.70650 0.00270 0.00000 0.04121 0.03963 0.74613 D44 0.28465 0.00417 0.00000 -0.04992 -0.04985 0.23479 D45 -1.61446 0.00154 0.00000 -0.09300 -0.09281 -1.70726 D46 2.67060 -0.00011 0.00000 -0.07892 -0.07856 2.59204 D47 -1.30070 -0.00576 0.00000 -0.06731 -0.06799 -1.36869 D48 3.08338 -0.00838 0.00000 -0.11039 -0.11095 2.97244 D49 1.08526 -0.01003 0.00000 -0.09631 -0.09670 0.98856 D50 -2.97859 0.00184 0.00000 -0.04861 -0.04904 -3.02762 D51 1.40550 -0.00078 0.00000 -0.09168 -0.09199 1.31350 D52 -0.59263 -0.00243 0.00000 -0.07760 -0.07775 -0.67037 D53 1.97324 -0.00235 0.00000 -0.01211 -0.01223 1.96101 D54 0.06853 0.00119 0.00000 0.00366 0.00365 0.07218 D55 -2.00769 -0.01991 0.00000 -0.10778 -0.10728 -2.11497 D56 -1.41047 0.00466 0.00000 0.02456 0.02448 -1.38599 D57 2.96800 0.00820 0.00000 0.04033 0.04036 3.00836 D58 0.89178 -0.01289 0.00000 -0.07111 -0.07057 0.82121 D59 -0.14235 -0.00097 0.00000 0.00273 0.00273 -0.13962 D60 -3.08236 -0.00834 0.00000 -0.03159 -0.03104 -3.11340 D61 -0.06995 0.00074 0.00000 -0.00918 -0.00932 -0.07927 D62 -1.56188 -0.00740 0.00000 -0.02385 -0.02447 -1.58634 D63 2.59468 -0.01548 0.00000 -0.11029 -0.11364 2.48104 D64 1.51984 0.00728 0.00000 0.00712 0.00758 1.52742 D65 0.02792 -0.00087 0.00000 -0.00755 -0.00757 0.02035 D66 -2.09871 -0.00894 0.00000 -0.09399 -0.09674 -2.19545 D67 -2.64885 0.01643 0.00000 0.07439 0.07721 -2.57164 D68 2.14241 0.00829 0.00000 0.05973 0.06206 2.20448 D69 0.01579 0.00021 0.00000 -0.02671 -0.02711 -0.01132 D70 -1.92471 0.00075 0.00000 0.00485 0.00474 -1.91997 D71 1.47441 -0.00658 0.00000 -0.03788 -0.03800 1.43641 D72 -0.11534 0.00018 0.00000 0.00879 0.00886 -0.10648 D73 -2.99941 -0.00715 0.00000 -0.03393 -0.03387 -3.03328 D74 1.99048 0.01974 0.00000 0.12238 0.12190 2.11237 D75 -0.89359 0.01241 0.00000 0.07965 0.07917 -0.81443 D76 0.15946 0.00055 0.00000 -0.00722 -0.00723 0.15222 D77 3.08770 0.00819 0.00000 0.03150 0.03094 3.11864 D78 0.13127 -0.00022 0.00000 0.09537 0.09540 0.22667 D79 1.95565 0.00957 0.00000 0.14251 0.14262 2.09827 D80 -2.26902 0.00561 0.00000 0.13962 0.13981 -2.12921 D81 2.52972 -0.00576 0.00000 0.06010 0.05984 2.58955 D82 -1.92909 0.00402 0.00000 0.10724 0.10705 -1.82203 D83 0.12942 0.00006 0.00000 0.10435 0.10425 0.23367 D84 -1.70791 -0.00916 0.00000 0.05270 0.05250 -1.65542 D85 0.11647 0.00062 0.00000 0.09984 0.09971 0.21618 D86 2.17498 -0.00334 0.00000 0.09695 0.09691 2.27189 Item Value Threshold Converged? Maximum Force 0.032002 0.000450 NO RMS Force 0.007672 0.000300 NO Maximum Displacement 0.246303 0.001800 NO RMS Displacement 0.048244 0.001200 NO Predicted change in Energy=-3.499129D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307970 1.233274 0.685838 2 6 0 -0.041966 1.200077 -0.737490 3 6 0 -0.715440 0.303646 -1.514725 4 6 0 -1.220571 0.379042 1.218118 5 1 0 0.018407 2.195436 1.141092 6 1 0 0.491019 2.106978 -1.093285 7 6 0 1.708405 -0.600516 -0.693384 8 6 0 0.494736 -1.465485 -0.530689 9 6 0 0.190403 -1.506591 0.821606 10 6 0 1.192668 -0.643255 1.528204 11 8 0 2.152445 -0.224518 0.587403 12 8 0 1.426047 -0.420673 2.703373 13 8 0 2.433467 -0.343835 -1.638373 14 6 0 -2.071863 -0.153779 -1.081609 15 6 0 -2.287156 -0.268672 0.386398 16 1 0 -2.465481 -1.017461 -1.656565 17 1 0 -2.666925 0.755930 -1.398909 18 1 0 -3.140151 0.437877 0.620184 19 1 0 -2.589662 -1.278004 0.731884 20 1 0 -0.420264 0.054550 -2.541364 21 1 0 0.112038 -2.519947 1.232088 22 1 0 0.620669 -2.464533 -0.975048 23 1 0 -1.302493 0.208543 2.300978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448351 0.000000 3 C 2.423369 1.364277 0.000000 4 C 1.358630 2.426440 2.780157 0.000000 5 H 1.113343 2.126841 3.342269 2.200065 0.000000 6 H 2.137059 1.110465 2.210240 3.355278 2.285526 7 C 3.054637 2.511549 2.714247 3.632117 3.746831 8 C 3.067177 2.726910 2.358533 3.066412 4.052663 9 C 2.788130 3.132224 3.091271 2.388238 3.719766 10 C 2.546146 3.171051 3.714420 2.639122 3.096274 11 O 2.861553 2.932618 3.594811 3.484153 3.273662 12 O 3.132540 4.076939 4.785704 3.138489 3.356516 13 O 3.924883 3.053363 3.217162 4.694047 4.472788 14 C 2.856414 2.464108 1.495563 2.509450 3.850771 15 C 2.502536 2.908819 2.532214 1.499632 3.457891 16 H 3.899681 3.411099 2.197290 3.429843 4.931459 17 H 3.184132 2.743201 2.006556 3.013771 3.966710 18 H 2.942484 3.467416 3.233431 2.011411 3.651964 19 H 3.393339 3.845868 3.325895 2.203777 4.362827 20 H 3.437562 2.170093 1.096888 3.857394 4.282091 21 H 3.815949 4.212071 4.025219 3.190639 4.717191 22 H 4.158689 3.731607 3.120778 4.035599 5.153259 23 H 2.155882 3.435747 3.861770 1.099258 2.652896 6 7 8 9 10 6 H 0.000000 7 C 2.995409 0.000000 8 C 3.616493 1.499211 0.000000 9 C 4.100617 2.328196 1.386726 0.000000 10 C 3.863716 2.281066 2.324265 1.499721 0.000000 11 O 3.319778 1.406755 2.353322 2.355455 1.407699 12 O 4.655954 3.413214 3.523936 2.499416 1.218619 13 O 3.174383 1.218443 2.498747 3.526306 3.414153 14 C 3.417532 3.826319 2.934539 3.251181 4.208073 15 C 3.943531 4.152175 3.164227 2.803596 3.681469 16 H 4.338236 4.303822 3.198626 3.665282 4.864651 17 H 3.448383 4.634784 3.960378 4.267788 5.042040 18 H 4.348249 5.129543 4.261420 3.861879 4.557046 19 H 4.927468 4.578620 3.338076 2.790889 3.917020 20 H 2.672046 2.894023 2.681519 3.757611 4.432816 21 H 5.192247 3.152784 2.089433 1.096142 2.185731 22 H 4.574878 2.176480 1.100642 2.081046 3.148096 23 H 4.282729 4.322764 3.748432 2.712741 2.747466 11 12 13 14 15 11 O 0.000000 12 O 2.245765 0.000000 13 O 2.246617 4.457752 0.000000 14 C 4.542618 5.160688 4.543578 0.000000 15 C 4.444368 4.379424 5.137083 1.488152 0.000000 16 H 5.195131 5.874453 4.945077 1.109710 2.183158 17 H 5.304058 5.913166 5.223105 1.132408 2.093168 18 H 5.333986 5.091851 6.064434 2.094611 1.132019 19 H 4.859864 4.554965 5.632282 2.195622 1.108883 20 H 4.060282 5.580498 3.019583 2.214060 3.487341 21 H 3.138132 2.880669 4.285329 3.965019 3.396994 22 H 3.131335 4.284482 2.867681 3.549742 3.889832 23 H 3.880783 2.828916 5.457197 3.487851 2.205202 16 17 18 19 20 16 H 0.000000 17 H 1.803298 0.000000 18 H 2.785099 2.098056 0.000000 19 H 2.405824 2.946716 1.805481 0.000000 20 H 2.472850 2.616223 4.188091 4.146822 0.000000 21 H 4.152756 5.037475 4.438455 3.015262 4.598948 22 H 3.476032 4.621614 5.011239 3.824617 3.143670 23 H 4.303228 3.981265 2.500930 2.515688 4.924461 21 22 23 21 H 0.000000 22 H 2.265663 0.000000 23 H 3.253934 4.645023 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 -0.614604 -0.617735 1.360971 2 6 0 -0.677966 0.826467 1.271586 3 6 0 -1.336559 1.395098 0.220793 4 6 0 -1.211650 -1.376149 0.404823 5 1 0 -0.373276 -0.953850 2.394567 6 1 0 -0.413502 1.325231 2.227842 7 6 0 1.333287 1.144023 -0.198754 8 6 0 0.366050 0.672959 -1.242873 9 6 0 0.390056 -0.713551 -1.238096 10 6 0 1.353141 -1.136766 -0.169208 11 8 0 1.981353 0.016523 0.337637 12 8 0 1.803457 -2.216134 0.173154 13 8 0 1.765383 2.240990 0.108749 14 6 0 -2.452759 0.639819 -0.427561 15 6 0 -2.303853 -0.840198 -0.471959 16 1 0 -2.803518 1.079214 -1.384304 17 1 0 -3.259275 0.834337 0.343181 18 1 0 -3.194890 -1.247972 0.094821 19 1 0 -2.331578 -1.277471 -1.490608 20 1 0 -1.242586 2.454509 -0.047500 21 1 0 0.592291 -1.161023 -2.218095 22 1 0 0.566628 1.104429 -2.235352 23 1 0 -1.012698 -2.452237 0.300806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2302132 0.9225665 0.6925368 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 471.8867673684 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001481 0.001615 0.004872 Ang= 0.61 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) = 0.280372481847E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0006 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 -0.019983508 0.031615173 -0.029336600 2 6 -0.021589381 0.023243131 0.016820680 3 6 -0.000471285 -0.011622296 -0.000054117 4 6 -0.000458281 -0.020178209 0.003536315 5 1 0.010041612 -0.018237030 0.012586004 6 1 0.012105451 -0.017892734 -0.006619432 7 6 -0.001646378 -0.007162955 -0.002019575 8 6 0.032440473 -0.015633286 0.019275922 9 6 0.039689546 -0.006738331 -0.005854392 10 6 -0.002560083 -0.009875042 0.001593393 11 8 0.000963220 0.011078258 0.000107372 12 8 0.001575718 0.005197590 0.003293436 13 8 0.003094145 0.004911023 -0.001884457 14 6 0.010172375 0.012965344 -0.019998624 15 6 0.003114618 0.018738322 0.023885782 16 1 0.003437281 -0.006483895 -0.000239017 17 1 -0.008766221 -0.001551468 -0.006323522 18 1 -0.009936264 -0.005143001 0.002738255 19 1 0.004644574 -0.005464905 0.000621562 20 1 0.000045655 0.003417632 -0.002741089 21 1 -0.031581246 0.004225879 0.014914499 22 1 -0.022452425 0.006509018 -0.026649143 23 1 -0.001879596 0.004081781 0.002346749 ------------------------------------------------------------------- Cartesian Forces: Max 0.039689546 RMS 0.013933226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021914528 RMS 0.005764371 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06146 -0.01333 0.00102 0.00449 0.00597 Eigenvalues --- 0.00865 0.00891 0.01260 0.01551 0.01589 Eigenvalues --- 0.01901 0.01973 0.02244 0.02402 0.02539 Eigenvalues --- 0.03792 0.04073 0.04172 0.04591 0.04695 Eigenvalues --- 0.05286 0.05342 0.05374 0.05564 0.06293 Eigenvalues --- 0.06564 0.06733 0.07056 0.07432 0.08025 Eigenvalues --- 0.08687 0.10221 0.11115 0.11908 0.13216 Eigenvalues --- 0.13693 0.16286 0.16971 0.18982 0.20628 Eigenvalues --- 0.22049 0.25871 0.27559 0.32123 0.33502 Eigenvalues --- 0.35235 0.37475 0.39249 0.39410 0.39772 Eigenvalues --- 0.41049 0.41072 0.42041 0.43424 0.43796 Eigenvalues --- 0.45037 0.45660 0.56456 0.64323 0.71516 Eigenvalues --- 0.78385 1.40094 1.40913 Eigenvectors required to have negative eigenvalues: R6 R9 R1 D44 D62 1 0.53092 0.51470 0.16427 -0.14964 0.14385 D68 R21 D64 A29 D9 1 0.13970 0.13962 -0.13797 -0.13311 0.12965 RFO step: Lambda0=3.582415182D-03 Lambda=-6.17912939D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.04257616 RMS(Int)= 0.00182794 Iteration 2 RMS(Cart)= 0.00169636 RMS(Int)= 0.00069693 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00069693 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73699 -0.00336 0.00000 -0.05324 -0.05344 2.68355 R2 2.56744 0.00644 0.00000 0.02545 0.02548 2.59292 R3 2.10391 -0.00767 0.00000 -0.01604 -0.01604 2.08788 R4 2.57811 0.00322 0.00000 0.02286 0.02264 2.60075 R5 2.09847 -0.00668 0.00000 -0.01235 -0.01235 2.08613 R6 4.45698 0.00841 0.00000 -0.09770 -0.09736 4.35962 R7 2.82621 -0.00451 0.00000 -0.01174 -0.01191 2.81429 R8 2.07282 0.00180 0.00000 0.00200 0.00200 2.07482 R9 4.51311 0.00830 0.00000 -0.09911 -0.09919 4.41392 R10 2.83389 -0.00713 0.00000 -0.01646 -0.01646 2.81743 R11 2.07730 0.00182 0.00000 0.00211 0.00211 2.07941 R12 2.83310 0.00373 0.00000 0.00616 0.00619 2.83929 R13 2.65838 0.00209 0.00000 -0.00369 -0.00391 2.65447 R14 2.30252 0.00434 0.00000 0.00186 0.00186 2.30438 R15 2.62053 0.01201 0.00000 0.01212 0.01279 2.63333 R16 2.07991 0.00228 0.00000 -0.00691 -0.00691 2.07300 R17 2.83406 0.00234 0.00000 0.00227 0.00238 2.83644 R18 2.07141 0.00394 0.00000 -0.00357 -0.00357 2.06784 R19 2.66017 0.00233 0.00000 -0.00416 -0.00434 2.65583 R20 2.30286 0.00443 0.00000 0.00194 0.00194 2.30479 R21 2.81220 0.02191 0.00000 0.11261 0.11237 2.92457 R22 2.09705 0.00395 0.00000 0.00457 0.00457 2.10162 R23 2.13994 0.00513 0.00000 0.00123 0.00123 2.14117 R24 2.13921 0.00484 0.00000 0.00041 0.00041 2.13962 R25 2.09548 0.00390 0.00000 0.00547 0.00547 2.10096 A1 2.08744 0.00104 0.00000 0.01167 0.01114 2.09858 A2 1.94745 0.00949 0.00000 0.05348 0.05273 2.00018 A3 2.18962 -0.00719 0.00000 -0.03732 -0.03909 2.15054 A4 2.07631 0.00144 0.00000 0.00783 0.00730 2.08361 A5 1.96524 0.00904 0.00000 0.05029 0.04978 2.01503 A6 2.20312 -0.00830 0.00000 -0.03866 -0.03989 2.16323 A7 1.57268 0.00489 0.00000 0.02208 0.02205 1.59473 A8 2.07568 0.00027 0.00000 -0.01136 -0.01163 2.06405 A9 2.15267 0.00017 0.00000 0.00477 0.00472 2.15739 A10 1.68617 -0.00108 0.00000 0.01588 0.01618 1.70235 A11 1.65297 -0.00368 0.00000 -0.01698 -0.01693 1.63604 A12 2.03271 -0.00049 0.00000 0.00188 0.00193 2.03464 A13 1.60534 0.00482 0.00000 0.02603 0.02582 1.63115 A14 2.13178 -0.00064 0.00000 -0.00745 -0.00710 2.12467 A15 2.13354 0.00085 0.00000 0.00208 0.00158 2.13512 A16 1.55789 -0.00206 0.00000 -0.00609 -0.00621 1.55168 A17 1.65602 -0.00235 0.00000 0.00142 0.00172 1.65774 A18 2.01125 -0.00030 0.00000 0.00253 0.00240 2.01364 A19 1.88697 0.00288 0.00000 0.01113 0.01103 1.89800 A20 2.32876 0.00248 0.00000 0.00941 0.00907 2.33782 A21 2.05103 -0.00439 0.00000 -0.01311 -0.01356 2.03747 A22 1.50809 0.00412 0.00000 0.03898 0.03926 1.54735 A23 1.89283 -0.00170 0.00000 0.00183 0.00182 1.89464 A24 2.17867 -0.01680 0.00000 -0.10381 -0.10337 2.07530 A25 1.87611 -0.00280 0.00000 -0.00817 -0.00817 1.86794 A26 1.96845 0.00140 0.00000 0.00771 0.00777 1.97622 A27 1.97350 0.01409 0.00000 0.06381 0.06225 2.03575 A28 1.84228 -0.00060 0.00000 0.01207 0.01171 1.85399 A29 1.43245 0.00444 0.00000 0.03960 0.04002 1.47247 A30 2.24658 -0.01707 0.00000 -0.11391 -0.11340 2.13318 A31 1.87101 -0.00167 0.00000 -0.00308 -0.00338 1.86763 A32 1.99136 0.01316 0.00000 0.05819 0.05617 2.04753 A33 1.98617 0.00024 0.00000 0.01134 0.01160 1.99776 A34 1.88810 0.00278 0.00000 0.01034 0.01031 1.89841 A35 2.32882 0.00254 0.00000 0.00981 0.00938 2.33820 A36 2.04833 -0.00424 0.00000 -0.01194 -0.01248 2.03585 A37 1.88995 -0.00119 0.00000 -0.00616 -0.00605 1.88390 A38 2.02696 -0.00319 0.00000 -0.02285 -0.02321 2.00375 A39 1.99292 -0.00261 0.00000 -0.00715 -0.00756 1.98536 A40 1.72111 0.00598 0.00000 0.04108 0.04121 1.76232 A41 1.98198 0.00220 0.00000 -0.00408 -0.00432 1.97766 A42 1.83631 0.00058 0.00000 0.00743 0.00754 1.84385 A43 1.86886 -0.00202 0.00000 -0.00381 -0.00380 1.86506 A44 1.99420 -0.00067 0.00000 -0.01452 -0.01518 1.97902 A45 1.72319 0.00608 0.00000 0.04877 0.04899 1.77218 A46 1.99804 -0.00354 0.00000 -0.01401 -0.01448 1.98356 A47 1.83853 0.00070 0.00000 0.00678 0.00668 1.84521 A48 2.00103 0.00057 0.00000 -0.01003 -0.01027 1.99076 A49 1.87361 -0.00199 0.00000 -0.00424 -0.00412 1.86949 D1 -0.00322 0.00143 0.00000 0.01720 0.01746 0.01424 D2 2.86217 0.00764 0.00000 0.07877 0.08202 2.94419 D3 -2.80302 -0.00650 0.00000 -0.05313 -0.05636 -2.85937 D4 0.06237 -0.00029 0.00000 0.00844 0.00821 0.07058 D5 1.20993 -0.00294 0.00000 -0.03798 -0.03832 1.17161 D6 -0.36733 -0.00351 0.00000 -0.04685 -0.04671 -0.41405 D7 2.90353 -0.00256 0.00000 -0.01939 -0.01944 2.88409 D8 -2.32432 0.00996 0.00000 0.06367 0.06245 -2.26187 D9 2.38161 0.00939 0.00000 0.05479 0.05405 2.43565 D10 -0.63072 0.01035 0.00000 0.08225 0.08132 -0.54940 D11 -1.22142 0.00078 0.00000 0.01196 0.01208 -1.20934 D12 0.48234 0.00228 0.00000 0.04160 0.04168 0.52402 D13 -2.89187 0.00195 0.00000 0.01740 0.01738 -2.87449 D14 2.23759 -0.00966 0.00000 -0.07558 -0.07465 2.16294 D15 -2.34184 -0.00815 0.00000 -0.04594 -0.04505 -2.38689 D16 0.56714 -0.00849 0.00000 -0.07015 -0.06935 0.49779 D17 -0.76959 -0.00121 0.00000 -0.02344 -0.02379 -0.79338 D18 1.10229 -0.00287 0.00000 -0.01913 -0.01907 1.08322 D19 -2.78378 -0.00162 0.00000 -0.03483 -0.03345 -2.81723 D20 -2.84922 -0.00206 0.00000 -0.01600 -0.01666 -2.86588 D21 -0.97734 -0.00372 0.00000 -0.01169 -0.01195 -0.98929 D22 1.41977 -0.00248 0.00000 -0.02738 -0.02632 1.39345 D23 1.38550 -0.00076 0.00000 -0.01740 -0.01800 1.36750 D24 -3.02581 -0.00242 0.00000 -0.01309 -0.01328 -3.03909 D25 -0.62869 -0.00117 0.00000 -0.02879 -0.02766 -0.65635 D26 -0.58996 -0.00134 0.00000 -0.05734 -0.05674 -0.64669 D27 -2.94804 0.00177 0.00000 -0.01687 -0.01681 -2.96484 D28 1.35978 0.00172 0.00000 -0.03266 -0.03262 1.32717 D29 1.04710 0.00373 0.00000 -0.02471 -0.02430 1.02280 D30 -1.31098 0.00684 0.00000 0.01576 0.01563 -1.29535 D31 2.99684 0.00679 0.00000 -0.00003 -0.00018 2.99666 D32 2.76846 -0.00110 0.00000 -0.03532 -0.03468 2.73378 D33 0.41038 0.00200 0.00000 0.00515 0.00525 0.41563 D34 -1.56498 0.00196 0.00000 -0.01063 -0.01056 -1.57554 D35 -0.95342 0.00295 0.00000 0.02281 0.02275 -0.93067 D36 0.89198 0.00236 0.00000 0.02870 0.02923 0.92121 D37 2.88585 0.00273 0.00000 0.05203 0.05033 2.93618 D38 1.17826 0.00227 0.00000 0.01532 0.01563 1.19389 D39 3.02366 0.00168 0.00000 0.02121 0.02211 3.04577 D40 -1.26566 0.00205 0.00000 0.04454 0.04321 -1.22245 D41 -3.09314 0.00172 0.00000 0.01735 0.01753 -3.07561 D42 -1.24774 0.00113 0.00000 0.02325 0.02401 -1.22373 D43 0.74613 0.00151 0.00000 0.04658 0.04511 0.79123 D44 0.23479 0.00251 0.00000 0.01574 0.01508 0.24988 D45 -1.70726 -0.00138 0.00000 -0.01361 -0.01389 -1.72115 D46 2.59204 -0.00121 0.00000 -0.03107 -0.03126 2.56078 D47 -1.36869 -0.00189 0.00000 -0.01113 -0.01138 -1.38007 D48 2.97244 -0.00577 0.00000 -0.04047 -0.04035 2.93208 D49 0.98856 -0.00560 0.00000 -0.05794 -0.05773 0.93083 D50 -3.02762 0.00170 0.00000 -0.00990 -0.01041 -3.03803 D51 1.31350 -0.00219 0.00000 -0.03924 -0.03938 1.27412 D52 -0.67037 -0.00202 0.00000 -0.05671 -0.05675 -0.72713 D53 1.96101 -0.00008 0.00000 0.00408 0.00399 1.96500 D54 0.07218 0.00053 0.00000 -0.00966 -0.00974 0.06244 D55 -2.11497 -0.01644 0.00000 -0.09072 -0.09013 -2.20510 D56 -1.38599 0.00539 0.00000 0.04849 0.04842 -1.33757 D57 3.00836 0.00600 0.00000 0.03476 0.03470 3.04306 D58 0.82121 -0.01097 0.00000 -0.04631 -0.04569 0.77552 D59 -0.13962 -0.00024 0.00000 0.02161 0.02161 -0.11801 D60 -3.11340 -0.00547 0.00000 -0.01717 -0.01662 -3.13003 D61 -0.07927 0.00059 0.00000 -0.00053 -0.00037 -0.07964 D62 -1.58634 -0.00359 0.00000 -0.04596 -0.04619 -1.63253 D63 2.48104 -0.01210 0.00000 -0.10053 -0.10269 2.37836 D64 1.52742 0.00361 0.00000 0.04028 0.04074 1.56816 D65 0.02035 -0.00056 0.00000 -0.00515 -0.00509 0.01526 D66 -2.19545 -0.00908 0.00000 -0.05972 -0.06158 -2.25703 D67 -2.57164 0.01299 0.00000 0.08785 0.08989 -2.48175 D68 2.20448 0.00882 0.00000 0.04242 0.04407 2.24854 D69 -0.01132 0.00030 0.00000 -0.01215 -0.01243 -0.02375 D70 -1.91997 -0.00037 0.00000 -0.00605 -0.00579 -1.92576 D71 1.43641 -0.00624 0.00000 -0.05311 -0.05287 1.38354 D72 -0.10648 0.00037 0.00000 0.01807 0.01811 -0.08837 D73 -3.03328 -0.00550 0.00000 -0.02899 -0.02898 -3.06226 D74 2.11237 0.01647 0.00000 0.10007 0.09935 2.21172 D75 -0.81443 0.01060 0.00000 0.05301 0.05226 -0.76217 D76 0.15222 -0.00004 0.00000 -0.02471 -0.02469 0.12754 D77 3.11864 0.00554 0.00000 0.01621 0.01567 3.13431 D78 0.22667 -0.00040 0.00000 0.03147 0.03133 0.25800 D79 2.09827 0.00687 0.00000 0.08644 0.08614 2.18441 D80 -2.12921 0.00520 0.00000 0.08018 0.07981 -2.04940 D81 2.58955 -0.00558 0.00000 -0.01003 -0.00979 2.57976 D82 -1.82203 0.00169 0.00000 0.04495 0.04502 -1.77701 D83 0.23367 0.00002 0.00000 0.03868 0.03869 0.27236 D84 -1.65542 -0.00650 0.00000 -0.01213 -0.01197 -1.66738 D85 0.21618 0.00076 0.00000 0.04284 0.04284 0.25903 D86 2.27189 -0.00090 0.00000 0.03658 0.03651 2.30839 Item Value Threshold Converged? Maximum Force 0.021915 0.000450 NO RMS Force 0.005764 0.000300 NO Maximum Displacement 0.249060 0.001800 NO RMS Displacement 0.042712 0.001200 NO Predicted change in Energy=-2.799814D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326277 1.263071 0.664707 2 6 0 -0.056108 1.221208 -0.728801 3 6 0 -0.700547 0.292599 -1.513952 4 6 0 -1.209159 0.374295 1.224431 5 1 0 0.000867 2.190088 1.169013 6 1 0 0.507182 2.082174 -1.128932 7 6 0 1.729517 -0.614894 -0.684200 8 6 0 0.478091 -1.433254 -0.536943 9 6 0 0.170248 -1.467107 0.821702 10 6 0 1.214212 -0.652819 1.528818 11 8 0 2.183297 -0.249926 0.594091 12 8 0 1.454167 -0.417777 2.701298 13 8 0 2.461167 -0.348864 -1.622773 14 6 0 -2.064205 -0.148388 -1.109152 15 6 0 -2.275980 -0.284602 0.417841 16 1 0 -2.442263 -1.021170 -1.685483 17 1 0 -2.682940 0.746800 -1.424788 18 1 0 -3.174649 0.359545 0.661628 19 1 0 -2.513770 -1.317934 0.752107 20 1 0 -0.381291 0.030440 -2.531222 21 1 0 -0.019759 -2.447418 1.269231 22 1 0 0.529655 -2.399460 -1.053823 23 1 0 -1.271091 0.211474 2.310930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.414218 1.376255 0.000000 4 C 1.372113 2.421137 2.786414 0.000000 5 H 1.104857 2.131590 3.360171 2.182737 0.000000 6 H 2.140730 1.103931 2.193041 3.376536 2.355537 7 C 3.093960 2.561584 2.723462 3.641042 3.780284 8 C 3.059598 2.714469 2.307012 3.035867 4.033192 9 C 2.779399 3.111645 3.051251 2.335748 3.677553 10 C 2.605846 3.197270 3.717334 2.649593 3.111878 11 O 2.931230 2.988179 3.613134 3.506529 3.323734 12 O 3.184798 4.090573 4.787041 3.146715 3.355732 13 O 3.949778 3.098546 3.227965 4.701152 4.504822 14 C 2.856429 2.460267 1.489260 2.539667 3.863034 15 C 2.501515 2.917205 2.558706 1.490920 3.445633 16 H 3.901096 3.411339 2.188375 3.454775 4.942592 17 H 3.191612 2.758570 2.035714 3.054367 4.001713 18 H 2.988242 3.521513 3.295271 2.044533 3.700302 19 H 3.384428 3.831505 3.319129 2.188319 4.336292 20 H 3.425838 2.184580 1.097948 3.861157 4.301379 21 H 3.771887 4.177591 3.964502 3.062473 4.638635 22 H 4.135227 3.682118 2.995380 3.988438 5.126848 23 H 2.169926 3.425742 3.868052 1.100375 2.614721 6 7 8 9 10 6 H 0.000000 7 C 2.994339 0.000000 8 C 3.565043 1.502486 0.000000 9 C 4.063976 2.329233 1.393496 0.000000 10 C 3.878623 2.272537 2.327729 1.500980 0.000000 11 O 3.349159 1.404687 2.363732 2.363409 1.405405 12 O 4.670889 3.402392 3.531307 2.506476 1.219645 13 O 3.157829 1.219428 2.507493 3.531889 3.402913 14 C 3.404090 3.845847 2.905438 3.234192 4.238084 15 C 3.967383 4.167445 3.133037 2.746900 3.681209 16 H 4.317374 4.309452 3.165032 3.648295 4.882339 17 H 3.470970 4.676800 3.941196 4.253092 5.086308 18 H 4.441783 5.177995 4.241841 3.814528 4.586830 19 H 4.921910 4.534614 3.259783 2.689061 3.865684 20 H 2.639207 2.878099 2.618794 3.713347 4.415473 21 H 5.152287 3.199063 2.130411 1.094255 2.193321 22 H 4.482320 2.181964 1.096986 2.125100 3.192086 23 H 4.300514 4.319413 3.724936 2.667001 2.745074 11 12 13 14 15 11 O 0.000000 12 O 2.236097 0.000000 13 O 2.236400 4.440315 0.000000 14 C 4.577404 5.193365 4.558837 0.000000 15 C 4.462894 4.375604 5.158372 1.547614 0.000000 16 H 5.214124 5.898314 4.949703 1.112130 2.234761 17 H 5.361866 5.957893 5.263224 1.133059 2.150509 18 H 5.392922 5.117658 6.122317 2.150987 1.132239 19 H 4.819549 4.511557 5.597246 2.243709 1.111779 20 H 4.052567 5.563189 3.008109 2.210535 3.519385 21 H 3.184061 2.888376 4.350013 3.888702 3.239316 22 H 3.173429 4.345426 2.873916 3.434894 3.809200 23 H 3.885000 2.824070 5.451399 3.529233 2.199927 16 17 18 19 20 16 H 0.000000 17 H 1.803221 0.000000 18 H 2.819875 2.178274 0.000000 19 H 2.456630 3.005099 1.805238 0.000000 20 H 2.463486 2.652350 4.255051 4.140753 0.000000 21 H 4.078363 4.955129 4.266328 2.786259 4.551256 22 H 3.336311 4.511911 4.927145 3.700475 2.986125 23 H 4.343083 4.029328 2.523025 2.512622 4.926556 21 22 23 21 H 0.000000 22 H 2.387622 0.000000 23 H 3.117799 4.623984 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 -0.643354 -0.601927 1.384925 2 6 0 -0.694321 0.814146 1.291375 3 6 0 -1.325837 1.397562 0.216716 4 6 0 -1.204228 -1.379912 0.403673 5 1 0 -0.379293 -0.987545 2.386063 6 1 0 -0.398248 1.360837 2.203588 7 6 0 1.350428 1.139161 -0.216961 8 6 0 0.330340 0.676807 -1.218516 9 6 0 0.350692 -0.716502 -1.208106 10 6 0 1.367244 -1.133094 -0.185359 11 8 0 2.011270 0.015360 0.306015 12 8 0 1.822234 -2.208399 0.167114 13 8 0 1.790424 2.231299 0.100282 14 6 0 -2.461537 0.669524 -0.414189 15 6 0 -2.292784 -0.867584 -0.476898 16 1 0 -2.800332 1.114652 -1.375393 17 1 0 -3.284165 0.855989 0.342339 18 1 0 -3.211779 -1.297881 0.025355 19 1 0 -2.261670 -1.278440 -1.509507 20 1 0 -1.205229 2.453392 -0.059268 21 1 0 0.443955 -1.224542 -2.172777 22 1 0 0.432990 1.162936 -2.196534 23 1 0 -0.987513 -2.454562 0.308880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2330467 0.9170921 0.6883727 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 471.4448143396 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000036 -0.002705 0.000311 Ang= -0.31 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) = 0.569829468935E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.0001 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 -0.024041157 0.021302076 -0.009955496 2 6 -0.018221963 0.015287861 -0.000743661 3 6 0.001608396 -0.012835764 0.005008094 4 6 0.005031057 -0.018210790 -0.001750324 5 1 0.011160275 -0.011558310 0.010328391 6 1 0.012087988 -0.012068593 -0.004062411 7 6 -0.001282096 -0.006630814 -0.003429788 8 6 0.029223342 -0.009387975 0.015970564 9 6 0.035398978 -0.003636406 -0.003592742 10 6 -0.002807902 -0.009142661 0.002929532 11 8 -0.000314531 0.008864088 -0.000372199 12 8 0.000180289 0.003408190 0.002916549 13 8 0.001521250 0.003138480 -0.002307429 14 6 0.000071403 0.007518222 0.016740067 15 6 0.001356897 0.017361448 -0.015243654 16 1 0.003197552 -0.004780677 0.003312881 17 1 -0.005573640 -0.003398532 -0.002002888 18 1 -0.004841327 -0.005172468 -0.000492316 19 1 0.004265944 -0.003069280 -0.002445464 20 1 0.000518482 0.004366765 -0.001979622 21 1 -0.027039539 0.006751848 0.010118359 22 1 -0.020573205 0.007433665 -0.020449989 23 1 -0.000926493 0.004459626 0.001503543 ------------------------------------------------------------------- Cartesian Forces: Max 0.035398978 RMS 0.011126543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017908803 RMS 0.004502184 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06599 -0.00018 0.00050 0.00440 0.00531 Eigenvalues --- 0.00859 0.00887 0.01258 0.01583 0.01646 Eigenvalues --- 0.01889 0.02142 0.02227 0.02379 0.02536 Eigenvalues --- 0.03761 0.04034 0.04143 0.04589 0.04733 Eigenvalues --- 0.05309 0.05334 0.05472 0.05541 0.06198 Eigenvalues --- 0.06601 0.06722 0.07080 0.07408 0.07988 Eigenvalues --- 0.08759 0.10167 0.11504 0.11836 0.13141 Eigenvalues --- 0.13619 0.16259 0.16822 0.20577 0.22010 Eigenvalues --- 0.22546 0.26883 0.27907 0.32115 0.33678 Eigenvalues --- 0.35227 0.37513 0.39249 0.39409 0.39770 Eigenvalues --- 0.41049 0.41083 0.42032 0.43526 0.43850 Eigenvalues --- 0.44995 0.45556 0.56423 0.64294 0.71517 Eigenvalues --- 0.78339 1.40093 1.40913 Eigenvectors required to have negative eigenvalues: R6 R9 R1 R21 D62 1 0.54040 0.52294 0.15991 0.15827 0.15502 D64 D44 A29 A22 D6 1 -0.14792 -0.14450 -0.14271 -0.13684 0.13357 RFO step: Lambda0=9.285032682D-06 Lambda=-4.41764129D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.05932706 RMS(Int)= 0.00413491 Iteration 2 RMS(Cart)= 0.00384894 RMS(Int)= 0.00221149 Iteration 3 RMS(Cart)= 0.00001755 RMS(Int)= 0.00221138 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00221138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68355 0.00346 0.00000 0.00214 0.00080 2.68435 R2 2.59292 -0.00067 0.00000 0.00467 0.00530 2.59822 R3 2.08788 -0.00168 0.00000 0.00328 0.00328 2.09115 R4 2.60075 -0.00149 0.00000 -0.02112 -0.02309 2.57765 R5 2.08613 -0.00177 0.00000 0.00191 0.00191 2.08804 R6 4.35962 0.00252 0.00000 0.10410 0.10335 4.46297 R7 2.81429 -0.00031 0.00000 0.00642 0.00740 2.82169 R8 2.07482 0.00094 0.00000 0.00288 0.00288 2.07770 R9 4.41392 0.00346 0.00000 -0.04187 -0.04075 4.37317 R10 2.81743 -0.00141 0.00000 0.00014 -0.00030 2.81713 R11 2.07941 0.00088 0.00000 0.00016 0.00016 2.07957 R12 2.83929 0.00019 0.00000 -0.00581 -0.00587 2.83342 R13 2.65447 0.00338 0.00000 0.00973 0.00977 2.66425 R14 2.30438 0.00337 0.00000 0.00214 0.00214 2.30652 R15 2.63333 0.00581 0.00000 -0.00529 -0.00473 2.62860 R16 2.07300 0.00212 0.00000 -0.00261 -0.00261 2.07039 R17 2.83644 -0.00080 0.00000 -0.00578 -0.00577 2.83067 R18 2.06784 0.00278 0.00000 -0.00572 -0.00572 2.06212 R19 2.65583 0.00381 0.00000 -0.00428 -0.00419 2.65164 R20 2.30479 0.00350 0.00000 0.00252 0.00252 2.30732 R21 2.92457 -0.01791 0.00000 -0.05783 -0.05702 2.86755 R22 2.10162 0.00095 0.00000 0.00524 0.00524 2.10686 R23 2.14117 0.00092 0.00000 0.00247 0.00247 2.14364 R24 2.13962 0.00079 0.00000 0.00138 0.00138 2.14100 R25 2.10096 0.00121 0.00000 0.00671 0.00671 2.10767 A1 2.09858 -0.00274 0.00000 -0.00038 0.00049 2.09907 A2 2.00018 0.00806 0.00000 0.03489 0.03285 2.03303 A3 2.15054 -0.00338 0.00000 -0.01195 -0.01439 2.13615 A4 2.08361 -0.00212 0.00000 -0.00991 -0.01112 2.07249 A5 2.01503 0.00723 0.00000 0.03483 0.03459 2.04962 A6 2.16323 -0.00387 0.00000 -0.01165 -0.01214 2.15109 A7 1.59473 0.00544 0.00000 0.00923 0.01006 1.60478 A8 2.06405 0.00021 0.00000 0.02744 0.02733 2.09137 A9 2.15739 -0.00145 0.00000 -0.00753 -0.00799 2.14940 A10 1.70235 -0.00219 0.00000 -0.06119 -0.06232 1.64003 A11 1.63604 -0.00318 0.00000 0.01001 0.01049 1.64654 A12 2.03464 0.00116 0.00000 -0.01018 -0.01046 2.02418 A13 1.63115 0.00526 0.00000 0.00731 0.00855 1.63970 A14 2.12467 -0.00046 0.00000 -0.01108 -0.01120 2.11347 A15 2.13512 -0.00103 0.00000 -0.00792 -0.00937 2.12575 A16 1.55168 -0.00203 0.00000 0.04008 0.03919 1.59087 A17 1.65774 -0.00237 0.00000 -0.01969 -0.01986 1.63788 A18 2.01364 0.00133 0.00000 0.01495 0.01607 2.02971 A19 1.89800 0.00015 0.00000 -0.00138 -0.00152 1.89648 A20 2.33782 0.00121 0.00000 0.01516 0.01511 2.35294 A21 2.03747 -0.00078 0.00000 -0.01057 -0.01064 2.02682 A22 1.54735 0.00455 0.00000 -0.03628 -0.03465 1.51270 A23 1.89464 -0.00256 0.00000 -0.00112 -0.00168 1.89296 A24 2.07530 -0.01330 0.00000 -0.03891 -0.03987 2.03543 A25 1.86794 -0.00039 0.00000 -0.00031 -0.00042 1.86752 A26 1.97622 0.00105 0.00000 0.00835 0.00648 1.98270 A27 2.03575 0.00991 0.00000 0.04946 0.04952 2.08527 A28 1.85399 -0.00130 0.00000 -0.00312 -0.00700 1.84698 A29 1.47247 0.00483 0.00000 0.07705 0.07798 1.55045 A30 2.13318 -0.01357 0.00000 -0.17646 -0.17907 1.95411 A31 1.86763 0.00038 0.00000 0.00483 0.00451 1.87214 A32 2.04753 0.00899 0.00000 0.01878 0.00050 2.04802 A33 1.99776 0.00011 0.00000 0.11122 0.11749 2.11525 A34 1.89841 0.00002 0.00000 0.00076 0.00053 1.89894 A35 2.33820 0.00139 0.00000 0.00337 0.00308 2.34128 A36 2.03585 -0.00075 0.00000 0.00164 0.00138 2.03723 A37 1.88390 -0.00015 0.00000 -0.00106 -0.00099 1.88290 A38 2.00375 0.00133 0.00000 0.00625 0.00565 2.00940 A39 1.98536 -0.00203 0.00000 -0.01990 -0.01972 1.96564 A40 1.76232 0.00446 0.00000 0.01984 0.01962 1.78194 A41 1.97766 -0.00154 0.00000 -0.01328 -0.01351 1.96415 A42 1.84385 -0.00140 0.00000 0.01277 0.01283 1.85668 A43 1.86506 -0.00013 0.00000 0.00166 0.00183 1.86689 A44 1.97902 0.00265 0.00000 0.01380 0.01165 1.99067 A45 1.77218 0.00468 0.00000 0.02626 0.02662 1.79880 A46 1.98356 -0.00274 0.00000 -0.02561 -0.02509 1.95847 A47 1.84521 -0.00130 0.00000 0.01005 0.00981 1.85502 A48 1.99076 -0.00228 0.00000 -0.01456 -0.01384 1.97691 A49 1.86949 -0.00021 0.00000 -0.00260 -0.00258 1.86692 D1 0.01424 0.00066 0.00000 0.02767 0.02785 0.04210 D2 2.94419 0.00625 0.00000 0.09132 0.09309 3.03729 D3 -2.85937 -0.00636 0.00000 -0.05780 -0.05969 -2.91906 D4 0.07058 -0.00077 0.00000 0.00584 0.00555 0.07613 D5 1.17161 -0.00125 0.00000 0.02081 0.02006 1.19167 D6 -0.41405 -0.00209 0.00000 -0.03016 -0.03025 -0.44429 D7 2.88409 -0.00083 0.00000 0.00085 0.00052 2.88461 D8 -2.26187 0.00821 0.00000 0.12149 0.12056 -2.14131 D9 2.43565 0.00737 0.00000 0.07052 0.07025 2.50591 D10 -0.54940 0.00863 0.00000 0.10153 0.10102 -0.44838 D11 -1.20934 -0.00039 0.00000 0.01325 0.01443 -1.19490 D12 0.52402 0.00012 0.00000 -0.04841 -0.04867 0.47535 D13 -2.87449 -0.00007 0.00000 -0.00433 -0.00409 -2.87858 D14 2.16294 -0.00792 0.00000 -0.06205 -0.06081 2.10213 D15 -2.38689 -0.00741 0.00000 -0.12372 -0.12391 -2.51081 D16 0.49779 -0.00760 0.00000 -0.07963 -0.07933 0.41846 D17 -0.79338 -0.00009 0.00000 -0.06065 -0.06018 -0.85356 D18 1.08322 0.00085 0.00000 -0.07356 -0.07242 1.01079 D19 -2.81723 -0.00082 0.00000 -0.03909 -0.03994 -2.85717 D20 -2.86588 -0.00098 0.00000 -0.08386 -0.08348 -2.94936 D21 -0.98929 -0.00004 0.00000 -0.09678 -0.09573 -1.08501 D22 1.39345 -0.00171 0.00000 -0.06230 -0.06324 1.33021 D23 1.36750 -0.00126 0.00000 -0.06661 -0.06631 1.30119 D24 -3.03909 -0.00032 0.00000 -0.07952 -0.07855 -3.11764 D25 -0.65635 -0.00200 0.00000 -0.04505 -0.04607 -0.70242 D26 -0.64669 -0.00149 0.00000 0.07050 0.07086 -0.57583 D27 -2.96484 0.00158 0.00000 0.10474 0.10519 -2.85965 D28 1.32717 0.00002 0.00000 0.09966 0.10026 1.42743 D29 1.02280 0.00360 0.00000 0.05236 0.05127 1.07407 D30 -1.29535 0.00666 0.00000 0.08660 0.08560 -1.20975 D31 2.99666 0.00511 0.00000 0.08152 0.08067 3.07733 D32 2.73378 -0.00093 0.00000 0.02961 0.02953 2.76331 D33 0.41563 0.00213 0.00000 0.06385 0.06385 0.47949 D34 -1.57554 0.00058 0.00000 0.05877 0.05892 -1.51662 D35 -0.93067 -0.00101 0.00000 -0.07936 -0.07814 -1.00881 D36 0.92121 0.00074 0.00000 -0.05312 -0.05161 0.86960 D37 2.93618 0.00143 0.00000 0.09656 0.08705 3.02323 D38 1.19389 -0.00151 0.00000 -0.08798 -0.08605 1.10784 D39 3.04577 0.00024 0.00000 -0.06174 -0.05952 2.98625 D40 -1.22245 0.00092 0.00000 0.08794 0.07914 -1.14331 D41 -3.07561 -0.00040 0.00000 -0.06986 -0.06730 3.14027 D42 -1.22373 0.00134 0.00000 -0.04363 -0.04077 -1.26450 D43 0.79123 0.00203 0.00000 0.10605 0.09789 0.88913 D44 0.24988 0.00263 0.00000 0.05556 0.05568 0.30556 D45 -1.72115 0.00047 0.00000 0.02369 0.02377 -1.69739 D46 2.56078 -0.00081 0.00000 0.02253 0.02262 2.58340 D47 -1.38007 -0.00229 0.00000 0.02237 0.02218 -1.35790 D48 2.93208 -0.00445 0.00000 -0.00950 -0.00974 2.92234 D49 0.93083 -0.00573 0.00000 -0.01066 -0.01089 0.91995 D50 -3.03803 0.00127 0.00000 0.02482 0.02454 -3.01350 D51 1.27412 -0.00089 0.00000 -0.00705 -0.00738 1.26674 D52 -0.72713 -0.00217 0.00000 -0.00821 -0.00853 -0.73565 D53 1.96500 -0.00074 0.00000 0.00442 0.00437 1.96937 D54 0.06244 0.00053 0.00000 0.01708 0.01687 0.07931 D55 -2.20510 -0.01309 0.00000 -0.05460 -0.05496 -2.26006 D56 -1.33757 0.00383 0.00000 0.02893 0.02911 -1.30845 D57 3.04306 0.00511 0.00000 0.04159 0.04162 3.08468 D58 0.77552 -0.00851 0.00000 -0.03010 -0.03021 0.74531 D59 -0.11801 -0.00022 0.00000 0.00629 0.00620 -0.11181 D60 -3.13003 -0.00410 0.00000 -0.01598 -0.01586 3.13730 D61 -0.07964 0.00036 0.00000 0.09276 0.09130 0.01167 D62 -1.63253 -0.00459 0.00000 0.00879 0.00741 -1.62513 D63 2.37836 -0.01262 0.00000 -0.16741 -0.17202 2.20633 D64 1.56816 0.00440 0.00000 0.05215 0.05236 1.62051 D65 0.01526 -0.00056 0.00000 -0.03182 -0.03154 -0.01628 D66 -2.25703 -0.00858 0.00000 -0.20803 -0.21097 -2.46800 D67 -2.48175 0.01321 0.00000 0.10183 0.10237 -2.37938 D68 2.24854 0.00825 0.00000 0.01786 0.01847 2.26701 D69 -0.02375 0.00023 0.00000 -0.15834 -0.16096 -0.18471 D70 -1.92576 0.00041 0.00000 0.01764 0.01985 -1.90591 D71 1.38354 -0.00460 0.00000 -0.02723 -0.02503 1.35851 D72 -0.08837 0.00045 0.00000 0.03664 0.03631 -0.05206 D73 -3.06226 -0.00456 0.00000 -0.00823 -0.00857 -3.07083 D74 2.21172 0.01318 0.00000 0.15746 0.15582 2.36754 D75 -0.76217 0.00817 0.00000 0.11259 0.11093 -0.65123 D76 0.12754 -0.00012 0.00000 -0.02607 -0.02574 0.10180 D77 3.13431 0.00413 0.00000 0.01021 0.01049 -3.13838 D78 0.25800 -0.00051 0.00000 -0.07830 -0.07854 0.17947 D79 2.18441 0.00551 0.00000 -0.03519 -0.03538 2.14903 D80 -2.04940 0.00315 0.00000 -0.03984 -0.03984 -2.08925 D81 2.57976 -0.00380 0.00000 -0.11555 -0.11576 2.46401 D82 -1.77701 0.00222 0.00000 -0.07244 -0.07260 -1.84961 D83 0.27236 -0.00014 0.00000 -0.07709 -0.07706 0.19529 D84 -1.66738 -0.00564 0.00000 -0.11261 -0.11283 -1.78022 D85 0.25903 0.00037 0.00000 -0.06950 -0.06967 0.18935 D86 2.30839 -0.00198 0.00000 -0.07416 -0.07413 2.23426 Item Value Threshold Converged? Maximum Force 0.017909 0.000450 NO RMS Force 0.004502 0.000300 NO Maximum Displacement 0.302668 0.001800 NO RMS Displacement 0.059254 0.001200 NO Predicted change in Energy=-2.347283D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358194 1.276957 0.686930 2 6 0 -0.063952 1.262923 -0.702684 3 6 0 -0.696767 0.353234 -1.498049 4 6 0 -1.227470 0.355029 1.220599 5 1 0 -0.000712 2.154675 1.258211 6 1 0 0.559576 2.084363 -1.099352 7 6 0 1.710886 -0.648423 -0.714201 8 6 0 0.460090 -1.446425 -0.497775 9 6 0 0.199891 -1.432198 0.868593 10 6 0 1.295334 -0.646481 1.521616 11 8 0 2.224375 -0.265118 0.541628 12 8 0 1.580530 -0.385428 2.679765 13 8 0 2.404119 -0.381313 -1.682625 14 6 0 -2.043740 -0.161872 -1.110885 15 6 0 -2.282243 -0.283586 0.382746 16 1 0 -2.324525 -1.087511 -1.665288 17 1 0 -2.728774 0.664436 -1.477933 18 1 0 -3.201249 0.339014 0.609492 19 1 0 -2.506615 -1.326077 0.709599 20 1 0 -0.363018 0.110527 -2.517137 21 1 0 -0.179924 -2.352120 1.316099 22 1 0 0.448384 -2.398984 -1.038924 23 1 0 -1.295637 0.182460 2.305302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420494 0.000000 3 C 2.396254 1.364036 0.000000 4 C 1.374917 2.424266 2.769963 0.000000 5 H 1.106591 2.155071 3.365509 2.178320 0.000000 6 H 2.164488 1.104942 2.175814 3.400926 2.424246 7 C 3.154576 2.608337 2.722963 3.658456 3.831101 8 C 3.080572 2.767159 2.361702 3.007641 4.032833 9 C 2.771999 3.130847 3.097218 2.314184 3.613544 10 C 2.670293 3.231252 3.753168 2.730966 3.097675 11 O 3.011440 3.019878 3.616036 3.572229 3.364507 12 O 3.239377 4.106378 4.815167 3.249971 3.312592 13 O 3.999378 3.123327 3.192041 4.707372 4.567600 14 C 2.853671 2.473102 1.493174 2.523747 3.892682 15 C 2.495955 2.913874 2.540996 1.490762 3.452092 16 H 3.871705 3.400196 2.180209 3.407754 4.945576 17 H 3.268252 2.839098 2.055798 3.103501 4.141210 18 H 2.994778 3.523925 3.273280 2.066279 3.736428 19 H 3.375206 3.829369 3.312000 2.173350 4.323906 20 H 3.409785 2.170183 1.099471 3.844181 4.308487 21 H 3.687524 4.142157 3.937701 2.904329 4.510728 22 H 4.140252 3.712830 3.016102 3.936815 5.119993 23 H 2.166992 3.425264 3.853997 1.100459 2.581252 6 7 8 9 10 6 H 0.000000 7 C 2.990314 0.000000 8 C 3.583051 1.499379 0.000000 9 C 4.045786 2.324359 1.390995 0.000000 10 C 3.855946 2.274108 2.327119 1.497926 0.000000 11 O 3.314277 1.409858 2.364011 2.359559 1.403187 12 O 4.628600 3.406635 3.532401 2.506438 1.220981 13 O 3.134024 1.220559 2.513480 3.531528 3.401011 14 C 3.438454 3.806745 2.880129 3.250530 4.279523 15 C 3.984938 4.157100 3.106107 2.777831 3.771972 16 H 4.324247 4.169161 3.040722 3.593333 4.842958 17 H 3.601773 4.692277 3.947822 4.298737 5.187412 18 H 4.484439 5.182303 4.221283 3.843446 4.692806 19 H 4.930003 4.502637 3.205242 2.713249 3.946649 20 H 2.599486 2.850905 2.679446 3.762982 4.431108 21 H 5.105256 3.255743 2.126038 1.091228 2.264471 22 H 4.485133 2.182618 1.095604 2.152916 3.216357 23 H 4.318648 4.341307 3.686880 2.628280 2.830978 11 12 13 14 15 11 O 0.000000 12 O 2.236211 0.000000 13 O 2.234526 4.439454 0.000000 14 C 4.578020 5.249223 4.489821 0.000000 15 C 4.509456 4.495296 5.122235 1.517442 0.000000 16 H 5.122431 5.884034 4.781118 1.114903 2.200574 17 H 5.429216 6.079372 5.242336 1.134364 2.135477 18 H 5.459577 5.260823 6.098592 2.133169 1.132968 19 H 4.851404 4.633695 5.543521 2.209929 1.115331 20 H 4.023898 5.570560 2.931785 2.208297 3.499724 21 H 3.276589 2.970970 4.421957 3.763143 3.093497 22 H 3.194632 4.377763 2.882750 3.349706 3.735288 23 H 3.962495 2.955513 5.468967 3.514051 2.210614 16 17 18 19 20 16 H 0.000000 17 H 1.807715 0.000000 18 H 2.824578 2.164826 0.000000 19 H 2.393774 2.965938 1.806949 0.000000 20 H 2.451214 2.642643 4.228897 4.131666 0.000000 21 H 3.884226 4.837650 4.107298 2.614211 4.559808 22 H 3.130706 4.435268 4.851157 3.597288 3.023431 23 H 4.293835 4.074193 2.555707 2.507673 4.912319 21 22 23 21 H 0.000000 22 H 2.437847 0.000000 23 H 2.940652 4.570482 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 -0.669327 -0.667367 1.381965 2 6 0 -0.720661 0.751568 1.339641 3 6 0 -1.355463 1.354097 0.293420 4 6 0 -1.207599 -1.411150 0.358518 5 1 0 -0.345609 -1.121169 2.337901 6 1 0 -0.366185 1.300613 2.230592 7 6 0 1.307989 1.175953 -0.243994 8 6 0 0.307325 0.646983 -1.227356 9 6 0 0.385517 -0.741020 -1.180428 10 6 0 1.449455 -1.093022 -0.186490 11 8 0 2.032761 0.090912 0.289944 12 8 0 1.954421 -2.141381 0.183302 13 8 0 1.689210 2.288964 0.081029 14 6 0 -2.456765 0.639643 -0.418098 15 6 0 -2.303212 -0.868091 -0.494180 16 1 0 -2.694758 1.095402 -1.407367 17 1 0 -3.344866 0.836960 0.259488 18 1 0 -3.235641 -1.306564 -0.023081 19 1 0 -2.254517 -1.253826 -1.539551 20 1 0 -1.239481 2.420775 0.053457 21 1 0 0.293268 -1.280438 -2.124513 22 1 0 0.334078 1.155984 -2.197177 23 1 0 -0.980973 -2.481262 0.238063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2342599 0.9035669 0.6828990 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 470.6555893986 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.003598 -0.000353 -0.013310 Ang= -1.58 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) = -0.151018953056E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9997 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 -0.020331031 0.015662707 0.001282873 2 6 -0.012281667 0.017063844 0.000914954 3 6 -0.005117774 -0.016720282 -0.003011078 4 6 0.006028394 -0.005540470 -0.003533393 5 1 0.008985685 -0.011439635 0.005499804 6 1 0.008618980 -0.010560563 -0.000587384 7 6 0.001471023 -0.003583364 -0.003506382 8 6 0.033260945 -0.008758995 0.015888595 9 6 0.024432895 -0.010639567 -0.013218337 10 6 -0.004682300 -0.006001955 0.006545027 11 8 -0.001421033 0.006627426 -0.001209027 12 8 -0.000678041 0.001472926 -0.000664408 13 8 -0.000683258 0.001256912 -0.000143669 14 6 0.003445286 0.008783062 -0.002477110 15 6 -0.000281171 0.010599468 0.003739091 16 1 0.002597801 -0.003120131 0.001790923 17 1 -0.003014942 -0.003887392 -0.002562408 18 1 -0.002829583 -0.004489548 0.001178924 19 1 0.002837356 -0.002411658 -0.001590950 20 1 0.000097432 0.003867062 -0.001500430 21 1 -0.017274994 0.010252852 0.013038562 22 1 -0.021401660 0.007975674 -0.016498411 23 1 -0.001778341 0.003591628 0.000624232 ------------------------------------------------------------------- Cartesian Forces: Max 0.033260945 RMS 0.009437459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012350208 RMS 0.003539848 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06592 -0.00205 0.00226 0.00427 0.00847 Eigenvalues --- 0.00872 0.01194 0.01289 0.01561 0.01655 Eigenvalues --- 0.01909 0.02124 0.02337 0.02404 0.02536 Eigenvalues --- 0.03732 0.03996 0.04132 0.04583 0.04722 Eigenvalues --- 0.05258 0.05317 0.05399 0.05487 0.06069 Eigenvalues --- 0.06558 0.06701 0.07062 0.07393 0.07934 Eigenvalues --- 0.08741 0.10119 0.11397 0.11854 0.13068 Eigenvalues --- 0.13546 0.16133 0.16653 0.20556 0.22003 Eigenvalues --- 0.22900 0.26947 0.28015 0.32161 0.33612 Eigenvalues --- 0.35218 0.37487 0.39248 0.39412 0.39727 Eigenvalues --- 0.41047 0.41091 0.41984 0.43498 0.43727 Eigenvalues --- 0.44826 0.45396 0.56376 0.64432 0.71495 Eigenvalues --- 0.78212 1.40094 1.40925 Eigenvectors required to have negative eigenvalues: R6 R9 R1 D62 R21 1 0.55037 0.51297 0.15936 0.15412 0.15349 D64 A22 D44 D12 A29 1 -0.14231 -0.13955 -0.13537 -0.13363 -0.13353 RFO step: Lambda0=8.370098038D-04 Lambda=-3.37835268D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.06567399 RMS(Int)= 0.00453897 Iteration 2 RMS(Cart)= 0.00440160 RMS(Int)= 0.00177920 Iteration 3 RMS(Cart)= 0.00001011 RMS(Int)= 0.00177917 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00177917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68435 0.00499 0.00000 -0.00147 -0.00250 2.68185 R2 2.59822 -0.00533 0.00000 -0.00876 -0.00996 2.58825 R3 2.09115 -0.00333 0.00000 -0.00931 -0.00931 2.08184 R4 2.57765 0.00607 0.00000 0.02433 0.02453 2.60218 R5 2.08804 -0.00278 0.00000 -0.00507 -0.00507 2.08297 R6 4.46297 0.00311 0.00000 -0.07501 -0.07480 4.38817 R7 2.82169 -0.00397 0.00000 -0.01422 -0.01446 2.80723 R8 2.07770 0.00057 0.00000 0.00161 0.00161 2.07931 R9 4.37317 0.00528 0.00000 -0.02906 -0.02891 4.34427 R10 2.81713 -0.00141 0.00000 0.01128 0.01187 2.82901 R11 2.07957 0.00016 0.00000 0.00022 0.00022 2.07978 R12 2.83342 0.00016 0.00000 0.00034 0.00043 2.83385 R13 2.66425 0.00149 0.00000 -0.00672 -0.00680 2.65745 R14 2.30652 0.00000 0.00000 0.00027 0.00027 2.30679 R15 2.62860 0.00400 0.00000 -0.00494 -0.00416 2.62444 R16 2.07039 0.00144 0.00000 -0.01229 -0.01229 2.05810 R17 2.83067 -0.00294 0.00000 -0.00703 -0.00705 2.82362 R18 2.06212 0.00272 0.00000 0.00113 0.00113 2.06325 R19 2.65164 0.00280 0.00000 0.00707 0.00695 2.65859 R20 2.30732 -0.00047 0.00000 -0.00024 -0.00024 2.30708 R21 2.86755 0.00206 0.00000 -0.01661 -0.01625 2.85130 R22 2.10686 0.00105 0.00000 0.00580 0.00580 2.11266 R23 2.14364 -0.00018 0.00000 -0.00274 -0.00274 2.14089 R24 2.14100 0.00006 0.00000 -0.00213 -0.00213 2.13887 R25 2.10767 0.00122 0.00000 0.00658 0.00658 2.11425 A1 2.09907 -0.00175 0.00000 -0.03051 -0.03163 2.06744 A2 2.03303 0.00507 0.00000 0.04585 0.04404 2.07708 A3 2.13615 -0.00222 0.00000 0.00165 -0.00016 2.13599 A4 2.07249 -0.00020 0.00000 0.02104 0.02108 2.09357 A5 2.04962 0.00329 0.00000 0.02615 0.02341 2.07303 A6 2.15109 -0.00229 0.00000 -0.03221 -0.03513 2.11596 A7 1.60478 0.00234 0.00000 0.02557 0.02634 1.63112 A8 2.09137 -0.00079 0.00000 0.00804 0.00832 2.09969 A9 2.14940 0.00003 0.00000 -0.02020 -0.02133 2.12807 A10 1.64003 -0.00049 0.00000 -0.01523 -0.01636 1.62367 A11 1.64654 -0.00188 0.00000 -0.00464 -0.00405 1.64249 A12 2.02418 0.00075 0.00000 0.01068 0.01151 2.03569 A13 1.63970 0.00397 0.00000 0.01998 0.02076 1.66046 A14 2.11347 0.00157 0.00000 -0.00527 -0.00524 2.10824 A15 2.12575 -0.00155 0.00000 0.00186 0.00127 2.12702 A16 1.59087 -0.00284 0.00000 -0.00191 -0.00326 1.58761 A17 1.63788 -0.00089 0.00000 0.00484 0.00519 1.64307 A18 2.02971 -0.00009 0.00000 -0.00088 -0.00061 2.02911 A19 1.89648 -0.00011 0.00000 0.00202 0.00179 1.89827 A20 2.35294 0.00020 0.00000 0.00284 0.00222 2.35516 A21 2.02682 0.00030 0.00000 0.00153 0.00090 2.02772 A22 1.51270 0.00418 0.00000 0.06218 0.06263 1.57533 A23 1.89296 -0.00137 0.00000 -0.01519 -0.01697 1.87599 A24 2.03543 -0.01235 0.00000 -0.16536 -0.16529 1.87014 A25 1.86752 -0.00073 0.00000 0.00050 0.00044 1.86796 A26 1.98270 0.00112 0.00000 0.08599 0.08805 2.07075 A27 2.08527 0.00826 0.00000 0.04583 0.03145 2.11672 A28 1.84698 0.00007 0.00000 0.02035 0.02066 1.86764 A29 1.55045 0.00196 0.00000 0.02622 0.02694 1.57739 A30 1.95411 -0.01022 0.00000 -0.11772 -0.11864 1.83547 A31 1.87214 0.00086 0.00000 0.00126 0.00106 1.87320 A32 2.04802 0.00728 0.00000 0.07680 0.07668 2.12471 A33 2.11525 -0.00203 0.00000 -0.02396 -0.02658 2.08867 A34 1.89894 -0.00007 0.00000 0.00107 0.00094 1.89988 A35 2.34128 0.00050 0.00000 0.01122 0.01095 2.35223 A36 2.03723 -0.00009 0.00000 -0.00818 -0.00854 2.02869 A37 1.88290 0.00004 0.00000 -0.00148 -0.00130 1.88160 A38 2.00940 -0.00084 0.00000 -0.01659 -0.01946 1.98994 A39 1.96564 -0.00153 0.00000 -0.02126 -0.02103 1.94461 A40 1.78194 0.00342 0.00000 0.03935 0.04033 1.82226 A41 1.96415 0.00024 0.00000 -0.00629 -0.00610 1.95805 A42 1.85668 -0.00017 0.00000 0.01566 0.01621 1.87289 A43 1.86689 -0.00070 0.00000 -0.00198 -0.00205 1.86484 A44 1.99067 0.00125 0.00000 0.02727 0.02525 2.01592 A45 1.79880 0.00233 0.00000 0.02266 0.02208 1.82087 A46 1.95847 -0.00136 0.00000 -0.02549 -0.02471 1.93376 A47 1.85502 0.00044 0.00000 0.01909 0.01904 1.87405 A48 1.97691 -0.00172 0.00000 -0.03500 -0.03483 1.94208 A49 1.86692 -0.00051 0.00000 -0.00112 -0.00091 1.86601 D1 0.04210 0.00007 0.00000 -0.03314 -0.03291 0.00919 D2 3.03729 0.00574 0.00000 0.07307 0.07588 3.11317 D3 -2.91906 -0.00627 0.00000 -0.13523 -0.13662 -3.05568 D4 0.07613 -0.00061 0.00000 -0.02902 -0.02782 0.04830 D5 1.19167 -0.00176 0.00000 -0.01254 -0.01255 1.17912 D6 -0.44429 -0.00102 0.00000 -0.02190 -0.02068 -0.46497 D7 2.88461 -0.00052 0.00000 0.00612 0.00705 2.89165 D8 -2.14131 0.00574 0.00000 0.10012 0.09938 -2.04194 D9 2.50591 0.00648 0.00000 0.09076 0.09125 2.59715 D10 -0.44838 0.00698 0.00000 0.11878 0.11897 -0.32941 D11 -1.19490 0.00012 0.00000 0.01752 0.01773 -1.17717 D12 0.47535 0.00083 0.00000 0.01547 0.01505 0.49040 D13 -2.87858 0.00082 0.00000 0.00836 0.00811 -2.87046 D14 2.10213 -0.00641 0.00000 -0.10079 -0.09916 2.00297 D15 -2.51081 -0.00569 0.00000 -0.10284 -0.10183 -2.61264 D16 0.41846 -0.00570 0.00000 -0.10994 -0.10877 0.30968 D17 -0.85356 -0.00113 0.00000 -0.01514 -0.01593 -0.86949 D18 1.01079 -0.00058 0.00000 0.00537 0.00406 1.01485 D19 -2.85717 -0.00252 0.00000 -0.11736 -0.11030 -2.96747 D20 -2.94936 -0.00053 0.00000 -0.02457 -0.02542 -2.97478 D21 -1.08501 0.00002 0.00000 -0.00405 -0.00543 -1.09044 D22 1.33021 -0.00192 0.00000 -0.12679 -0.11978 1.21043 D23 1.30119 -0.00101 0.00000 -0.03300 -0.03474 1.26645 D24 -3.11764 -0.00046 0.00000 -0.01249 -0.01475 -3.13239 D25 -0.70242 -0.00240 0.00000 -0.13522 -0.12910 -0.83152 D26 -0.57583 -0.00020 0.00000 0.07251 0.07258 -0.50325 D27 -2.85965 0.00175 0.00000 0.11842 0.11831 -2.74134 D28 1.42743 0.00132 0.00000 0.10791 0.10774 1.53517 D29 1.07407 0.00213 0.00000 0.09421 0.09451 1.16858 D30 -1.20975 0.00408 0.00000 0.14012 0.14023 -1.06952 D31 3.07733 0.00365 0.00000 0.12961 0.12966 -3.07619 D32 2.76331 -0.00012 0.00000 0.08279 0.08306 2.84637 D33 0.47949 0.00183 0.00000 0.12869 0.12878 0.60827 D34 -1.51662 0.00140 0.00000 0.11819 0.11822 -1.39840 D35 -1.00881 -0.00052 0.00000 0.01369 0.01261 -0.99621 D36 0.86960 0.00095 0.00000 0.02403 0.02382 0.89342 D37 3.02323 -0.00284 0.00000 -0.01856 -0.01836 3.00487 D38 1.10784 0.00105 0.00000 0.00953 0.00845 1.11629 D39 2.98625 0.00253 0.00000 0.01987 0.01966 3.00592 D40 -1.14331 -0.00126 0.00000 -0.02272 -0.02251 -1.16582 D41 3.14027 0.00067 0.00000 0.00875 0.00784 -3.13507 D42 -1.26450 0.00214 0.00000 0.01909 0.01906 -1.24544 D43 0.88913 -0.00165 0.00000 -0.02350 -0.02312 0.86601 D44 0.30556 0.00191 0.00000 0.10546 0.10624 0.41180 D45 -1.69739 -0.00058 0.00000 0.05662 0.05662 -1.64076 D46 2.58340 -0.00068 0.00000 0.05663 0.05674 2.64014 D47 -1.35790 -0.00114 0.00000 0.08363 0.08437 -1.27352 D48 2.92234 -0.00363 0.00000 0.03480 0.03476 2.95710 D49 0.91995 -0.00373 0.00000 0.03480 0.03488 0.95483 D50 -3.01350 0.00127 0.00000 0.07923 0.08023 -2.93326 D51 1.26674 -0.00122 0.00000 0.03040 0.03062 1.29736 D52 -0.73565 -0.00131 0.00000 0.03040 0.03074 -0.70492 D53 1.96937 0.00003 0.00000 -0.01076 -0.01166 1.95770 D54 0.07931 0.00022 0.00000 -0.01371 -0.01354 0.06577 D55 -2.26006 -0.01148 0.00000 -0.15040 -0.14931 -2.40937 D56 -1.30845 0.00375 0.00000 0.05169 0.05071 -1.25774 D57 3.08468 0.00395 0.00000 0.04874 0.04884 3.13352 D58 0.74531 -0.00776 0.00000 -0.08795 -0.08693 0.65838 D59 -0.11181 -0.00010 0.00000 0.02669 0.02671 -0.08510 D60 3.13730 -0.00303 0.00000 -0.02270 -0.02257 3.11472 D61 0.01167 -0.00174 0.00000 -0.03167 -0.03072 -0.01905 D62 -1.62513 -0.00417 0.00000 -0.06738 -0.06755 -1.69268 D63 2.20633 -0.01010 0.00000 -0.11655 -0.11842 2.08791 D64 1.62051 0.00217 0.00000 0.03214 0.03285 1.65336 D65 -0.01628 -0.00026 0.00000 -0.00356 -0.00399 -0.02026 D66 -2.46800 -0.00619 0.00000 -0.05273 -0.05485 -2.52286 D67 -2.37938 0.01043 0.00000 0.19863 0.20339 -2.17599 D68 2.26701 0.00800 0.00000 0.16292 0.16655 2.43357 D69 -0.18471 0.00207 0.00000 0.11375 0.11569 -0.06902 D70 -1.90591 -0.00054 0.00000 -0.00957 -0.00987 -1.91578 D71 1.35851 -0.00420 0.00000 -0.05262 -0.05282 1.30568 D72 -0.05206 0.00022 0.00000 0.02021 0.02066 -0.03140 D73 -3.07083 -0.00345 0.00000 -0.02284 -0.02229 -3.09312 D74 2.36754 0.01094 0.00000 0.12044 0.11930 2.48684 D75 -0.65123 0.00728 0.00000 0.07739 0.07634 -0.57489 D76 0.10180 -0.00005 0.00000 -0.02883 -0.02912 0.07268 D77 -3.13838 0.00293 0.00000 0.00715 0.00628 -3.13210 D78 0.17947 0.00021 0.00000 -0.11609 -0.11610 0.06337 D79 2.14903 0.00392 0.00000 -0.06339 -0.06308 2.08596 D80 -2.08925 0.00262 0.00000 -0.07188 -0.07157 -2.16082 D81 2.46401 -0.00259 0.00000 -0.16915 -0.16941 2.29459 D82 -1.84961 0.00112 0.00000 -0.11644 -0.11639 -1.96600 D83 0.19529 -0.00017 0.00000 -0.12493 -0.12489 0.07041 D84 -1.78022 -0.00341 0.00000 -0.16532 -0.16526 -1.94548 D85 0.18935 0.00029 0.00000 -0.11262 -0.11224 0.07711 D86 2.23426 -0.00100 0.00000 -0.12111 -0.12074 2.11352 Item Value Threshold Converged? Maximum Force 0.012350 0.000450 NO RMS Force 0.003540 0.000300 NO Maximum Displacement 0.330664 0.001800 NO RMS Displacement 0.065792 0.001200 NO Predicted change in Energy=-2.272664D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369000 1.316473 0.713280 2 6 0 -0.107279 1.299110 -0.681444 3 6 0 -0.708020 0.353364 -1.481973 4 6 0 -1.215078 0.371622 1.230321 5 1 0 0.054089 2.128284 1.326158 6 1 0 0.551291 2.073583 -1.107417 7 6 0 1.754059 -0.657902 -0.715089 8 6 0 0.468231 -1.406217 -0.526701 9 6 0 0.191518 -1.403059 0.834242 10 6 0 1.309484 -0.681437 1.513977 11 8 0 2.258698 -0.300603 0.547941 12 8 0 1.590851 -0.430782 2.675219 13 8 0 2.450147 -0.367664 -1.674953 14 6 0 -2.025880 -0.219591 -1.105479 15 6 0 -2.279911 -0.250305 0.381508 16 1 0 -2.188345 -1.217668 -1.582249 17 1 0 -2.782353 0.489456 -1.562088 18 1 0 -3.199610 0.378728 0.580353 19 1 0 -2.512504 -1.286947 0.732247 20 1 0 -0.351425 0.142362 -2.501302 21 1 0 -0.279484 -2.256227 1.326528 22 1 0 0.282203 -2.287114 -1.139522 23 1 0 -1.281319 0.180618 2.312168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419173 0.000000 3 C 2.421084 1.377015 0.000000 4 C 1.369643 2.396309 2.759344 0.000000 5 H 1.101662 2.178080 3.408335 2.169292 0.000000 6 H 2.176025 1.102259 2.164557 3.388473 2.484449 7 C 3.231992 2.701039 2.769947 3.695986 3.849600 8 C 3.106695 2.770190 2.322119 3.013531 4.012144 9 C 2.779328 3.112604 3.042867 2.298887 3.568087 10 C 2.729482 3.278668 3.757240 2.750056 3.083152 11 O 3.089833 3.109392 3.653716 3.603421 3.371263 12 O 3.277670 4.140454 4.814763 3.256505 3.275732 13 O 4.060488 3.210238 3.245173 4.735086 4.580122 14 C 2.900453 2.483403 1.485524 2.542222 3.968834 15 C 2.493281 2.872435 2.511537 1.497046 3.463756 16 H 3.873157 3.387692 2.160917 3.373965 4.968172 17 H 3.418411 2.930375 2.080336 3.204338 4.367279 18 H 2.984860 3.464353 3.234478 2.088271 3.768783 19 H 3.372354 3.804119 3.293866 2.163850 4.313228 20 H 3.422336 2.170152 1.100325 3.837117 4.331025 21 H 3.626055 4.086812 3.857627 2.791090 4.397182 22 H 4.103996 3.636281 2.840765 3.863533 5.062347 23 H 2.163086 3.404572 3.841096 1.100575 2.559089 6 7 8 9 10 6 H 0.000000 7 C 3.010246 0.000000 8 C 3.528901 1.499607 0.000000 9 C 3.998314 2.323192 1.388793 0.000000 10 C 3.877719 2.273090 2.323227 1.494198 0.000000 11 O 3.360388 1.406261 2.362840 2.360214 1.406864 12 O 4.654123 3.401824 3.530446 2.508516 1.220852 13 O 3.144430 1.220703 2.514969 3.531220 3.401300 14 C 3.449704 3.825240 2.821995 3.174896 4.266088 15 C 3.953866 4.200187 3.116610 2.764375 3.788419 16 H 4.308527 4.075273 2.864808 3.396696 4.702018 17 H 3.718786 4.755300 3.902807 4.262384 5.251314 18 H 4.448635 5.224137 4.226660 3.839136 4.725202 19 H 4.905545 4.549071 3.237894 2.708435 3.947828 20 H 2.547042 2.874725 2.639883 3.716042 4.422639 21 H 5.036023 3.295169 2.171647 1.091826 2.244977 22 H 4.369110 2.236255 1.089098 2.164607 3.267195 23 H 4.316867 4.368172 3.692987 2.619455 2.844734 11 12 13 14 15 11 O 0.000000 12 O 2.233445 0.000000 13 O 2.232131 4.434678 0.000000 14 C 4.593253 5.236318 4.514538 0.000000 15 C 4.541938 4.502941 5.159094 1.508842 0.000000 16 H 5.015467 5.746960 4.716642 1.117973 2.191008 17 H 5.521649 6.158452 5.303438 1.132913 2.139453 18 H 5.500515 5.290774 6.128887 2.139545 1.131843 19 H 4.875573 4.620140 5.591745 2.180204 1.118814 20 H 4.038173 5.558534 2.965095 2.209782 3.490536 21 H 3.297428 2.940982 4.475092 3.621111 2.986385 22 H 3.271130 4.439683 2.944649 3.098880 3.609231 23 H 3.984443 2.958881 5.488314 3.520632 2.215926 16 17 18 19 20 16 H 0.000000 17 H 1.807630 0.000000 18 H 2.871930 2.185501 0.000000 19 H 2.338112 2.914172 1.808220 0.000000 20 H 2.463457 2.629071 4.202930 4.143553 0.000000 21 H 3.630886 4.706084 4.003361 2.505804 4.517819 22 H 2.728246 4.156851 4.710383 3.509165 2.856272 23 H 4.236081 4.166335 2.591963 2.483086 4.902618 21 22 23 21 H 0.000000 22 H 2.529397 0.000000 23 H 2.813072 4.521998 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 -0.700629 -0.693147 1.414510 2 6 0 -0.759935 0.724144 1.371816 3 6 0 -1.347967 1.355646 0.298692 4 6 0 -1.228065 -1.400250 0.366779 5 1 0 -0.301264 -1.184210 2.316189 6 1 0 -0.361577 1.297817 2.224568 7 6 0 1.362517 1.165224 -0.239474 8 6 0 0.305106 0.678828 -1.185055 9 6 0 0.344974 -0.709178 -1.160587 10 6 0 1.441185 -1.106465 -0.226183 11 8 0 2.066457 0.055660 0.261430 12 8 0 1.927192 -2.169363 0.126697 13 8 0 1.762649 2.262249 0.116257 14 6 0 -2.424871 0.680579 -0.470297 15 6 0 -2.328970 -0.825211 -0.468975 16 1 0 -2.510962 1.097239 -1.504147 17 1 0 -3.377787 0.958120 0.075975 18 1 0 -3.276959 -1.223858 0.003746 19 1 0 -2.289626 -1.230363 -1.511111 20 1 0 -1.197795 2.427491 0.100421 21 1 0 0.155173 -1.305051 -2.055570 22 1 0 0.145147 1.223641 -2.114424 23 1 0 -1.014815 -2.470205 0.221911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2360486 0.8938706 0.6775314 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 470.1767640751 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.006423 -0.000938 0.008058 Ang= -1.19 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) = -0.350692449207E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9993 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 -0.013472315 0.009928100 -0.005460746 2 6 -0.009754027 0.006139163 -0.008339345 3 6 0.004328153 -0.000747504 0.004993886 4 6 -0.005253070 -0.008614176 -0.002427220 5 1 0.007295326 -0.007000289 0.002236210 6 1 0.006427535 -0.006155358 0.000928320 7 6 -0.001563199 -0.003155029 -0.005159807 8 6 0.022861273 -0.007999620 0.014672538 9 6 0.021875598 -0.012007733 -0.005433170 10 6 -0.001707307 -0.001329458 0.004976624 11 8 -0.001105577 0.004451367 0.000387610 12 8 -0.000809677 0.000225165 -0.000485145 13 8 -0.000932975 -0.000273236 -0.000007423 14 6 0.002107489 0.006598103 -0.006922033 15 6 -0.001032398 0.005163884 0.013376412 16 1 0.001227381 -0.001925418 0.001631052 17 1 -0.000922840 -0.003288172 -0.001861381 18 1 -0.001030937 -0.003056755 0.001178609 19 1 0.001314873 -0.001323563 0.000002960 20 1 -0.000748747 0.003363559 -0.000997024 21 1 -0.013929176 0.009823160 0.006297972 22 1 -0.013354014 0.008509723 -0.014010388 23 1 -0.001821367 0.002674086 0.000421486 ------------------------------------------------------------------- Cartesian Forces: Max 0.022861273 RMS 0.007161434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009304838 RMS 0.002725656 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06441 -0.00417 0.00396 0.00764 0.00864 Eigenvalues --- 0.00932 0.01143 0.01270 0.01568 0.01650 Eigenvalues --- 0.02000 0.02232 0.02293 0.02380 0.02519 Eigenvalues --- 0.03696 0.03981 0.04093 0.04567 0.04714 Eigenvalues --- 0.05172 0.05307 0.05319 0.05395 0.05850 Eigenvalues --- 0.06486 0.06657 0.07030 0.07360 0.07834 Eigenvalues --- 0.08693 0.10041 0.11173 0.11842 0.12950 Eigenvalues --- 0.13460 0.15893 0.16519 0.20523 0.22034 Eigenvalues --- 0.22933 0.27105 0.27974 0.32152 0.33480 Eigenvalues --- 0.35213 0.37443 0.39248 0.39411 0.39700 Eigenvalues --- 0.41052 0.41090 0.41903 0.43368 0.43636 Eigenvalues --- 0.44638 0.45292 0.56309 0.64609 0.71408 Eigenvalues --- 0.78091 1.40091 1.40921 Eigenvectors required to have negative eigenvalues: R6 R9 R1 R21 D62 1 -0.54112 -0.51366 -0.15916 -0.15032 -0.14577 D68 D64 D12 A29 A22 1 -0.14269 0.14171 0.13457 0.13287 0.13167 RFO step: Lambda0=1.590766519D-03 Lambda=-2.09495361D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.05780794 RMS(Int)= 0.00281783 Iteration 2 RMS(Cart)= 0.00285784 RMS(Int)= 0.00106485 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00106484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68185 0.00223 0.00000 0.01194 0.01150 2.69335 R2 2.58825 0.00236 0.00000 0.00475 0.00439 2.59264 R3 2.08184 -0.00111 0.00000 0.00280 0.00280 2.08464 R4 2.60218 -0.00652 0.00000 0.00510 0.00502 2.60720 R5 2.08297 -0.00084 0.00000 -0.00054 -0.00054 2.08243 R6 4.38817 0.00335 0.00000 -0.13441 -0.13407 4.25410 R7 2.80723 0.00113 0.00000 0.00682 0.00669 2.81392 R8 2.07931 0.00004 0.00000 -0.00049 -0.00049 2.07882 R9 4.34427 0.00487 0.00000 -0.05448 -0.05475 4.28952 R10 2.82901 -0.00665 0.00000 -0.01186 -0.01150 2.81751 R11 2.07978 0.00006 0.00000 0.00160 0.00160 2.08138 R12 2.83385 -0.00299 0.00000 -0.00073 -0.00053 2.83331 R13 2.65745 0.00224 0.00000 -0.00168 -0.00191 2.65553 R14 2.30679 -0.00059 0.00000 -0.00024 -0.00024 2.30656 R15 2.62444 0.00371 0.00000 0.00156 0.00205 2.62649 R16 2.05810 0.00328 0.00000 -0.00104 -0.00104 2.05705 R17 2.82362 -0.00039 0.00000 -0.00357 -0.00356 2.82007 R18 2.06325 0.00117 0.00000 -0.00360 -0.00360 2.05966 R19 2.65859 0.00160 0.00000 0.00341 0.00306 2.66165 R20 2.30708 -0.00060 0.00000 -0.00054 -0.00054 2.30654 R21 2.85130 0.00841 0.00000 -0.01400 -0.01364 2.83766 R22 2.11266 0.00084 0.00000 0.00276 0.00276 2.11542 R23 2.14089 -0.00069 0.00000 -0.00462 -0.00462 2.13627 R24 2.13887 -0.00065 0.00000 -0.00446 -0.00446 2.13441 R25 2.11425 0.00095 0.00000 0.00395 0.00395 2.11820 A1 2.06744 0.00223 0.00000 -0.00019 -0.00074 2.06670 A2 2.07708 0.00001 0.00000 0.01695 0.01586 2.09293 A3 2.13599 -0.00189 0.00000 -0.01134 -0.01243 2.12355 A4 2.09357 -0.00176 0.00000 -0.02481 -0.02473 2.06884 A5 2.07303 0.00156 0.00000 0.01140 0.01052 2.08355 A6 2.11596 0.00033 0.00000 0.01548 0.01456 2.13052 A7 1.63112 0.00269 0.00000 0.02447 0.02529 1.65641 A8 2.09969 0.00059 0.00000 -0.01134 -0.01245 2.08724 A9 2.12807 -0.00087 0.00000 -0.00771 -0.00824 2.11983 A10 1.62367 -0.00169 0.00000 0.03479 0.03416 1.65783 A11 1.64249 -0.00086 0.00000 -0.01306 -0.01311 1.62937 A12 2.03569 0.00022 0.00000 0.00923 0.00967 2.04536 A13 1.66046 0.00002 0.00000 0.02288 0.02362 1.68408 A14 2.10824 0.00059 0.00000 0.01737 0.01737 2.12561 A15 2.12702 0.00046 0.00000 -0.01606 -0.01667 2.11035 A16 1.58761 0.00059 0.00000 -0.02922 -0.03019 1.55742 A17 1.64307 -0.00043 0.00000 0.01714 0.01759 1.66066 A18 2.02911 -0.00110 0.00000 -0.00374 -0.00318 2.02593 A19 1.89827 -0.00005 0.00000 0.00278 0.00289 1.90116 A20 2.35516 -0.00084 0.00000 -0.00644 -0.00695 2.34821 A21 2.02772 0.00102 0.00000 0.00638 0.00587 2.03359 A22 1.57533 0.00140 0.00000 0.08171 0.08173 1.65705 A23 1.87599 -0.00032 0.00000 0.00327 0.00257 1.87856 A24 1.87014 -0.00802 0.00000 -0.16763 -0.16646 1.70367 A25 1.86796 0.00066 0.00000 -0.00164 -0.00230 1.86566 A26 2.07075 -0.00077 0.00000 0.02562 0.02682 2.09757 A27 2.11672 0.00517 0.00000 0.05043 0.04375 2.16047 A28 1.86764 -0.00083 0.00000 0.00005 -0.00019 1.86745 A29 1.57739 0.00331 0.00000 0.03921 0.03931 1.61670 A30 1.83547 -0.00860 0.00000 -0.11419 -0.11314 1.72233 A31 1.87320 -0.00042 0.00000 0.00227 0.00239 1.87559 A32 2.12471 0.00582 0.00000 0.05922 0.05668 2.18138 A33 2.08867 -0.00116 0.00000 -0.00713 -0.00838 2.08030 A34 1.89988 -0.00037 0.00000 -0.00046 -0.00055 1.89933 A35 2.35223 -0.00032 0.00000 0.00120 0.00091 2.35314 A36 2.02869 0.00082 0.00000 0.00183 0.00151 2.03020 A37 1.88160 0.00016 0.00000 -0.00006 -0.00014 1.88146 A38 1.98994 0.00120 0.00000 0.00818 0.00611 1.99605 A39 1.94461 -0.00083 0.00000 -0.00607 -0.00526 1.93935 A40 1.82226 0.00099 0.00000 0.01967 0.02003 1.84229 A41 1.95805 -0.00116 0.00000 -0.01719 -0.01681 1.94123 A42 1.87289 0.00023 0.00000 -0.00189 -0.00132 1.87158 A43 1.86484 -0.00029 0.00000 -0.00011 -0.00043 1.86441 A44 2.01592 -0.00308 0.00000 -0.02048 -0.02192 1.99400 A45 1.82087 0.00225 0.00000 0.03190 0.03248 1.85336 A46 1.93376 -0.00015 0.00000 -0.00586 -0.00584 1.92793 A47 1.87405 0.00083 0.00000 0.00641 0.00702 1.88107 A48 1.94208 0.00137 0.00000 -0.00427 -0.00421 1.93788 A49 1.86601 -0.00102 0.00000 -0.00357 -0.00375 1.86226 D1 0.00919 0.00026 0.00000 0.01538 0.01506 0.02424 D2 3.11317 0.00408 0.00000 0.07753 0.07709 -3.09293 D3 -3.05568 -0.00463 0.00000 -0.06158 -0.06251 -3.11819 D4 0.04830 -0.00082 0.00000 0.00057 -0.00048 0.04782 D5 1.17912 -0.00049 0.00000 -0.03864 -0.03887 1.14026 D6 -0.46497 -0.00128 0.00000 -0.02056 -0.02026 -0.48523 D7 2.89165 -0.00091 0.00000 -0.00644 -0.00632 2.88533 D8 -2.04194 0.00467 0.00000 0.04240 0.04146 -2.00048 D9 2.59715 0.00389 0.00000 0.06048 0.06006 2.65721 D10 -0.32941 0.00425 0.00000 0.07460 0.07400 -0.25541 D11 -1.17717 0.00003 0.00000 -0.01167 -0.01173 -1.18890 D12 0.49040 -0.00028 0.00000 0.04202 0.04112 0.53152 D13 -2.87046 -0.00054 0.00000 -0.01066 -0.01091 -2.88138 D14 2.00297 -0.00391 0.00000 -0.07526 -0.07539 1.92758 D15 -2.61264 -0.00422 0.00000 -0.02157 -0.02255 -2.63518 D16 0.30968 -0.00448 0.00000 -0.07425 -0.07458 0.23510 D17 -0.86949 -0.00104 0.00000 0.01032 0.00921 -0.86028 D18 1.01485 0.00009 0.00000 0.03612 0.03575 1.05060 D19 -2.96747 0.00077 0.00000 -0.01531 -0.01124 -2.97871 D20 -2.97478 -0.00172 0.00000 0.01582 0.01435 -2.96043 D21 -1.09044 -0.00060 0.00000 0.04162 0.04089 -1.04956 D22 1.21043 0.00008 0.00000 -0.00981 -0.00610 1.20433 D23 1.26645 -0.00168 0.00000 0.00403 0.00233 1.26878 D24 -3.13239 -0.00056 0.00000 0.02984 0.02886 -3.10353 D25 -0.83152 0.00012 0.00000 -0.02160 -0.01813 -0.84965 D26 -0.50325 -0.00077 0.00000 -0.10842 -0.10885 -0.61209 D27 -2.74134 0.00055 0.00000 -0.08623 -0.08621 -2.82756 D28 1.53517 0.00074 0.00000 -0.09414 -0.09433 1.44083 D29 1.16858 0.00141 0.00000 -0.06059 -0.06108 1.10750 D30 -1.06952 0.00274 0.00000 -0.03841 -0.03844 -1.10796 D31 -3.07619 0.00292 0.00000 -0.04631 -0.04656 -3.12275 D32 2.84637 -0.00039 0.00000 -0.05653 -0.05695 2.78942 D33 0.60827 0.00093 0.00000 -0.03435 -0.03432 0.57396 D34 -1.39840 0.00112 0.00000 -0.04225 -0.04243 -1.44084 D35 -0.99621 0.00138 0.00000 0.02993 0.02998 -0.96623 D36 0.89342 0.00193 0.00000 0.04504 0.04552 0.93894 D37 3.00487 0.00030 0.00000 0.03064 0.02953 3.03441 D38 1.11629 0.00205 0.00000 0.04575 0.04536 1.16165 D39 3.00592 0.00259 0.00000 0.06085 0.06090 3.06681 D40 -1.16582 0.00097 0.00000 0.04646 0.04492 -1.12091 D41 -3.13507 0.00098 0.00000 0.04032 0.04014 -3.09493 D42 -1.24544 0.00152 0.00000 0.05543 0.05568 -1.18976 D43 0.86601 -0.00011 0.00000 0.04103 0.03970 0.90571 D44 0.41180 -0.00025 0.00000 -0.04413 -0.04403 0.36776 D45 -1.64076 -0.00113 0.00000 -0.06244 -0.06231 -1.70307 D46 2.64014 -0.00108 0.00000 -0.07270 -0.07277 2.56737 D47 -1.27352 -0.00068 0.00000 -0.05474 -0.05454 -1.32807 D48 2.95710 -0.00156 0.00000 -0.07305 -0.07282 2.88429 D49 0.95483 -0.00151 0.00000 -0.08332 -0.08328 0.87155 D50 -2.93326 -0.00042 0.00000 -0.05914 -0.05910 -2.99237 D51 1.29736 -0.00131 0.00000 -0.07745 -0.07738 1.21998 D52 -0.70492 -0.00125 0.00000 -0.08772 -0.08784 -0.79275 D53 1.95770 0.00014 0.00000 -0.00269 -0.00262 1.95508 D54 0.06577 -0.00005 0.00000 -0.03245 -0.03270 0.03307 D55 -2.40937 -0.00848 0.00000 -0.14392 -0.14237 -2.55174 D56 -1.25774 0.00253 0.00000 0.04709 0.04680 -1.21094 D57 3.13352 0.00234 0.00000 0.01733 0.01672 -3.13295 D58 0.65838 -0.00609 0.00000 -0.09415 -0.09295 0.56543 D59 -0.08510 -0.00018 0.00000 0.03238 0.03283 -0.05227 D60 3.11472 -0.00199 0.00000 -0.00629 -0.00594 3.10878 D61 -0.01905 0.00176 0.00000 -0.02756 -0.02739 -0.04644 D62 -1.69268 -0.00145 0.00000 -0.07153 -0.07154 -1.76422 D63 2.08791 -0.00665 0.00000 -0.14231 -0.14486 1.94305 D64 1.65336 0.00342 0.00000 0.06305 0.06319 1.71655 D65 -0.02026 0.00021 0.00000 0.01908 0.01903 -0.00123 D66 -2.52286 -0.00499 0.00000 -0.05171 -0.05428 -2.57714 D67 -2.17599 0.00930 0.00000 0.16582 0.16902 -2.00697 D68 2.43357 0.00609 0.00000 0.12185 0.12486 2.55843 D69 -0.06902 0.00089 0.00000 0.05107 0.05154 -0.01748 D70 -1.91578 -0.00051 0.00000 -0.01302 -0.01292 -1.92870 D71 1.30568 -0.00264 0.00000 -0.05583 -0.05560 1.25008 D72 -0.03140 -0.00034 0.00000 0.00022 0.00051 -0.03089 D73 -3.09312 -0.00247 0.00000 -0.04259 -0.04217 -3.13529 D74 2.48684 0.00775 0.00000 0.09797 0.09676 2.58359 D75 -0.57489 0.00562 0.00000 0.05516 0.05408 -0.52081 D76 0.07268 0.00028 0.00000 -0.02076 -0.02120 0.05148 D77 -3.13210 0.00192 0.00000 0.01310 0.01256 -3.11954 D78 0.06337 -0.00014 0.00000 0.10092 0.10073 0.16409 D79 2.08596 0.00145 0.00000 0.13330 0.13318 2.21914 D80 -2.16082 0.00147 0.00000 0.13048 0.13051 -2.03031 D81 2.29459 -0.00130 0.00000 0.08437 0.08399 2.37859 D82 -1.96600 0.00030 0.00000 0.11676 0.11645 -1.84955 D83 0.07041 0.00032 0.00000 0.11393 0.11378 0.18418 D84 -1.94548 -0.00216 0.00000 0.07347 0.07345 -1.87203 D85 0.07711 -0.00057 0.00000 0.10586 0.10591 0.18302 D86 2.11352 -0.00055 0.00000 0.10303 0.10323 2.21676 Item Value Threshold Converged? Maximum Force 0.009305 0.000450 NO RMS Force 0.002726 0.000300 NO Maximum Displacement 0.274932 0.001800 NO RMS Displacement 0.057976 0.001200 NO Predicted change in Energy=-1.153612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397448 1.352137 0.683773 2 6 0 -0.116064 1.314693 -0.712930 3 6 0 -0.698551 0.323982 -1.476273 4 6 0 -1.212629 0.383079 1.211688 5 1 0 0.038377 2.147576 1.311672 6 1 0 0.573452 2.057470 -1.145593 7 6 0 1.805109 -0.683459 -0.692660 8 6 0 0.473150 -1.354620 -0.539683 9 6 0 0.180135 -1.365766 0.818910 10 6 0 1.317038 -0.708399 1.527657 11 8 0 2.295873 -0.348813 0.580872 12 8 0 1.576225 -0.461454 2.694543 13 8 0 2.519220 -0.404533 -1.642427 14 6 0 -2.030914 -0.215797 -1.087990 15 6 0 -2.259985 -0.293277 0.394035 16 1 0 -2.225483 -1.202178 -1.580252 17 1 0 -2.786946 0.513292 -1.506077 18 1 0 -3.229719 0.239311 0.621405 19 1 0 -2.390644 -1.355929 0.725886 20 1 0 -0.339573 0.094978 -2.490588 21 1 0 -0.385731 -2.144706 1.329773 22 1 0 0.174424 -2.141627 -1.229839 23 1 0 -1.268953 0.222124 2.299828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425257 0.000000 3 C 2.411133 1.379671 0.000000 4 C 1.371965 2.403022 2.737316 0.000000 5 H 1.103142 2.194666 3.411919 2.165286 0.000000 6 H 2.187858 1.101974 2.175390 3.398595 2.516461 7 C 3.299921 2.771990 2.810214 3.724350 3.892743 8 C 3.095370 2.739054 2.251175 2.988101 3.985212 9 C 2.781881 3.101472 2.982483 2.269917 3.550560 10 C 2.810234 3.341693 3.761915 2.773153 3.136593 11 O 3.187130 3.202908 3.694736 3.639118 3.444171 12 O 3.350776 4.198740 4.815311 3.269526 3.329316 13 O 4.123596 3.280918 3.303391 4.763717 4.625423 14 C 2.875025 2.479863 1.489065 2.513316 3.952957 15 C 2.502075 2.899540 2.513390 1.490962 3.475958 16 H 3.871956 3.396547 2.161364 3.366576 4.970828 17 H 3.347955 2.899127 2.097169 3.143513 4.311965 18 H 3.043687 3.554117 3.288500 2.106598 3.846868 19 H 3.362770 3.791586 3.245733 2.155892 4.303235 20 H 3.414727 2.167424 1.100065 3.814718 4.337416 21 H 3.556032 4.026512 3.750489 2.662217 4.313221 22 H 4.024343 3.506811 2.627173 3.776123 4.987489 23 H 2.155942 3.405815 3.820297 1.101421 2.528424 6 7 8 9 10 6 H 0.000000 7 C 3.038885 0.000000 8 C 3.466922 1.499325 0.000000 9 C 3.966424 2.321838 1.389877 0.000000 10 C 3.917808 2.273465 2.324574 1.492314 0.000000 11 O 3.426020 1.405247 2.364236 2.359493 1.408482 12 O 4.700764 3.402178 3.531960 2.506959 1.220567 13 O 3.177155 1.220578 2.510999 3.528948 3.403969 14 C 3.457424 3.884593 2.804976 3.138062 4.277037 15 C 3.990592 4.225889 3.077060 2.699062 3.775251 16 H 4.318364 4.159635 2.896315 3.401431 4.738393 17 H 3.715738 4.814647 3.879592 4.211887 5.247738 18 H 4.570787 5.284673 4.195233 3.773908 4.732066 19 H 4.892810 4.479825 3.130971 2.572480 3.848252 20 H 2.548333 2.904853 2.562788 3.654675 4.419962 21 H 4.970488 3.320430 2.203810 1.089923 2.236416 22 H 4.218855 2.252543 1.088546 2.190746 3.311117 23 H 4.316698 4.384623 3.685629 2.610434 2.854728 11 12 13 14 15 11 O 0.000000 12 O 2.235663 0.000000 13 O 2.235184 4.438670 0.000000 14 C 4.639383 5.232528 4.587673 0.000000 15 C 4.560026 4.476285 5.196186 1.501623 0.000000 16 H 5.083439 5.768494 4.811685 1.119431 2.173729 17 H 5.561801 6.134542 5.386686 1.130465 2.130415 18 H 5.556951 5.280727 6.212067 2.136887 1.129483 19 H 4.795702 4.517936 5.533609 2.172430 1.120904 20 H 4.071411 5.555671 3.023505 2.219120 3.487086 21 H 3.313168 2.923218 4.505654 3.503269 2.795751 22 H 3.315630 4.493195 2.947167 2.931289 3.461171 23 H 3.998595 2.952646 5.503120 3.499952 2.209034 16 17 18 19 20 16 H 0.000000 17 H 1.806538 0.000000 18 H 2.816678 2.190273 0.000000 19 H 2.317150 2.938146 1.805479 0.000000 20 H 2.463327 2.670932 4.249503 4.081387 0.000000 21 H 3.569494 4.568679 3.778041 2.237527 4.428709 22 H 2.600943 3.986804 4.547984 3.319903 2.618412 23 H 4.242476 4.107797 2.581085 2.495142 4.881392 21 22 23 21 H 0.000000 22 H 2.620190 0.000000 23 H 2.706099 4.486558 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 -0.764705 -0.652345 1.448915 2 6 0 -0.785112 0.771224 1.382621 3 6 0 -1.328276 1.371265 0.265296 4 6 0 -1.260306 -1.362594 0.384859 5 1 0 -0.355992 -1.155752 2.341360 6 1 0 -0.349087 1.357153 2.207798 7 6 0 1.424495 1.139271 -0.250200 8 6 0 0.299080 0.686394 -1.131290 9 6 0 0.308970 -0.703374 -1.116914 10 6 0 1.433032 -1.134126 -0.234906 11 8 0 2.106544 0.010330 0.234589 12 8 0 1.885817 -2.211341 0.117765 13 8 0 1.857713 2.227177 0.094175 14 6 0 -2.427678 0.690985 -0.473520 15 6 0 -2.318139 -0.806275 -0.506469 16 1 0 -2.541398 1.111797 -1.504593 17 1 0 -3.374207 0.945235 0.089855 18 1 0 -3.297014 -1.231875 -0.137145 19 1 0 -2.181271 -1.176630 -1.555530 20 1 0 -1.158203 2.435612 0.045332 21 1 0 0.014856 -1.339060 -1.951978 22 1 0 0.007244 1.280761 -1.995288 23 1 0 -1.053687 -2.439131 0.277604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2417331 0.8834398 0.6702354 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 469.8060928061 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.002827 0.000493 0.009165 Ang= 1.10 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) = -0.446694995412E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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 -0.006880191 0.008000826 -0.012240766 2 6 -0.009062881 0.003989843 0.004864428 3 6 0.001314927 0.002699166 0.001869273 4 6 -0.003309896 -0.004645116 0.002792539 5 1 0.005051271 -0.005834936 -0.000540695 6 1 0.003813317 -0.005372509 0.001348037 7 6 -0.003456333 -0.000821928 -0.004739390 8 6 0.016301507 -0.009127804 0.011176309 9 6 0.018475954 -0.009523211 -0.001003108 10 6 -0.001203686 -0.000060728 0.002631368 11 8 0.000057406 0.002665923 0.000448323 12 8 0.000045941 -0.000342914 -0.000501727 13 8 -0.000056806 -0.000885607 0.000556859 14 6 0.002458449 0.003462418 -0.013586253 15 6 -0.002683175 0.002839479 0.014426114 16 1 0.001322972 -0.001368693 0.000342228 17 1 -0.000211061 -0.001635476 -0.003172640 18 1 -0.000536157 -0.001712904 0.001836644 19 1 -0.000307708 -0.000658962 0.000329600 20 1 -0.001625684 0.002744580 -0.001571454 21 1 -0.009984149 0.006691752 0.002720855 22 1 -0.007787196 0.006859535 -0.008656773 23 1 -0.001736820 0.002037270 0.000670229 ------------------------------------------------------------------- Cartesian Forces: Max 0.018475954 RMS 0.005779270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014363307 RMS 0.002285748 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06216 -0.00069 0.00405 0.00746 0.00862 Eigenvalues --- 0.00957 0.01200 0.01328 0.01478 0.01599 Eigenvalues --- 0.01972 0.02193 0.02259 0.02383 0.02625 Eigenvalues --- 0.03644 0.03973 0.04058 0.04553 0.04702 Eigenvalues --- 0.05112 0.05251 0.05292 0.05347 0.05652 Eigenvalues --- 0.06423 0.06615 0.07018 0.07328 0.07765 Eigenvalues --- 0.08650 0.09958 0.10989 0.11748 0.12795 Eigenvalues --- 0.13319 0.15656 0.16289 0.20503 0.22023 Eigenvalues --- 0.23158 0.27043 0.27975 0.32094 0.33565 Eigenvalues --- 0.35202 0.37407 0.39246 0.39410 0.39657 Eigenvalues --- 0.41049 0.41089 0.41784 0.43146 0.43592 Eigenvalues --- 0.44505 0.45210 0.56227 0.64464 0.71255 Eigenvalues --- 0.77944 1.40088 1.40916 Eigenvectors required to have negative eigenvalues: R6 R9 D68 R1 R21 1 0.52216 0.50853 0.16665 0.16605 0.14230 D9 D44 D66 D62 D64 1 0.14147 -0.13721 -0.13679 0.13669 -0.13402 RFO step: Lambda0=1.749920541D-03 Lambda=-1.30658177D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.07162916 RMS(Int)= 0.00362932 Iteration 2 RMS(Cart)= 0.00394983 RMS(Int)= 0.00124149 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00124146 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69335 -0.00654 0.00000 -0.04966 -0.04926 2.64409 R2 2.59264 0.00320 0.00000 0.01898 0.01927 2.61191 R3 2.08464 -0.00252 0.00000 -0.00430 -0.00430 2.08033 R4 2.60720 -0.00386 0.00000 -0.00079 -0.00071 2.60649 R5 2.08243 -0.00176 0.00000 -0.00479 -0.00479 2.07764 R6 4.25410 0.00570 0.00000 -0.07572 -0.07634 4.17777 R7 2.81392 -0.00097 0.00000 0.00701 0.00672 2.82064 R8 2.07882 0.00035 0.00000 0.00177 0.00177 2.08060 R9 4.28952 0.00591 0.00000 -0.08847 -0.08803 4.20150 R10 2.81751 -0.00169 0.00000 -0.02188 -0.02168 2.79583 R11 2.08138 0.00045 0.00000 0.00009 0.00009 2.08148 R12 2.83331 -0.00280 0.00000 -0.00445 -0.00442 2.82889 R13 2.65553 0.00133 0.00000 0.00339 0.00338 2.65892 R14 2.30656 -0.00067 0.00000 -0.00100 -0.00100 2.30556 R15 2.62649 0.00314 0.00000 0.01043 0.01015 2.63664 R16 2.05705 0.00267 0.00000 0.00343 0.00343 2.06048 R17 2.82007 0.00015 0.00000 -0.00392 -0.00393 2.81613 R18 2.05966 0.00168 0.00000 -0.00321 -0.00321 2.05644 R19 2.66165 0.00065 0.00000 -0.00282 -0.00285 2.65879 R20 2.30654 -0.00054 0.00000 -0.00110 -0.00110 2.30544 R21 2.83766 0.01436 0.00000 0.04045 0.04034 2.87800 R22 2.11542 0.00083 0.00000 0.00353 0.00353 2.11895 R23 2.13627 0.00026 0.00000 -0.00657 -0.00657 2.12970 R24 2.13441 0.00002 0.00000 -0.00297 -0.00297 2.13145 R25 2.11820 0.00076 0.00000 0.00294 0.00294 2.12114 A1 2.06670 0.00267 0.00000 0.02804 0.02688 2.09358 A2 2.09293 -0.00184 0.00000 0.02182 0.01990 2.11283 A3 2.12355 -0.00083 0.00000 -0.04994 -0.05129 2.07226 A4 2.06884 0.00156 0.00000 -0.01815 -0.01873 2.05011 A5 2.08355 -0.00016 0.00000 0.01107 0.01040 2.09396 A6 2.13052 -0.00146 0.00000 0.00561 0.00479 2.13531 A7 1.65641 -0.00044 0.00000 0.02608 0.02650 1.68290 A8 2.08724 0.00049 0.00000 0.01681 0.01665 2.10389 A9 2.11983 0.00052 0.00000 -0.00903 -0.01003 2.10980 A10 1.65783 0.00122 0.00000 -0.04752 -0.04850 1.60933 A11 1.62937 -0.00022 0.00000 0.03773 0.03784 1.66721 A12 2.04536 -0.00116 0.00000 -0.01256 -0.01138 2.03399 A13 1.68408 -0.00172 0.00000 -0.00885 -0.00762 1.67645 A14 2.12561 -0.00094 0.00000 -0.01906 -0.02088 2.10473 A15 2.11035 0.00136 0.00000 -0.00721 -0.00743 2.10291 A16 1.55742 0.00230 0.00000 0.07081 0.07111 1.62852 A17 1.66066 -0.00018 0.00000 0.00022 -0.00075 1.65990 A18 2.02593 -0.00050 0.00000 0.01299 0.01275 2.03868 A19 1.90116 0.00047 0.00000 0.00374 0.00351 1.90467 A20 2.34821 -0.00030 0.00000 0.00415 0.00402 2.35223 A21 2.03359 -0.00016 0.00000 -0.00722 -0.00735 2.02624 A22 1.65705 0.00065 0.00000 0.02707 0.02741 1.68446 A23 1.87856 0.00011 0.00000 0.02653 0.02598 1.90455 A24 1.70367 -0.00503 0.00000 -0.10032 -0.09973 1.60394 A25 1.86566 0.00034 0.00000 -0.00515 -0.00531 1.86035 A26 2.09757 -0.00123 0.00000 -0.00223 -0.00298 2.09458 A27 2.16047 0.00351 0.00000 0.04027 0.03954 2.20002 A28 1.86745 -0.00100 0.00000 -0.01923 -0.02092 1.84653 A29 1.61670 0.00250 0.00000 0.09236 0.09269 1.70938 A30 1.72233 -0.00513 0.00000 -0.14617 -0.14815 1.57418 A31 1.87559 -0.00068 0.00000 0.00273 0.00287 1.87847 A32 2.18138 0.00332 0.00000 0.00046 -0.00884 2.17254 A33 2.08030 -0.00033 0.00000 0.05613 0.05908 2.13937 A34 1.89933 -0.00004 0.00000 0.00022 -0.00010 1.89923 A35 2.35314 0.00005 0.00000 0.00295 0.00282 2.35596 A36 2.03020 0.00002 0.00000 -0.00207 -0.00220 2.02800 A37 1.88146 -0.00011 0.00000 0.00058 0.00041 1.88187 A38 1.99605 -0.00099 0.00000 0.00629 0.00234 1.99839 A39 1.93935 -0.00013 0.00000 -0.01907 -0.01803 1.92132 A40 1.84229 -0.00032 0.00000 0.02083 0.02150 1.86380 A41 1.94123 0.00038 0.00000 -0.02235 -0.02120 1.92003 A42 1.87158 0.00170 0.00000 0.01727 0.01778 1.88936 A43 1.86441 -0.00059 0.00000 0.00101 0.00077 1.86519 A44 1.99400 -0.00305 0.00000 -0.01470 -0.01777 1.97623 A45 1.85336 0.00115 0.00000 0.01600 0.01700 1.87036 A46 1.92793 0.00037 0.00000 0.00100 0.00175 1.92968 A47 1.88107 0.00157 0.00000 0.01684 0.01705 1.89812 A48 1.93788 0.00127 0.00000 -0.00503 -0.00348 1.93440 A49 1.86226 -0.00120 0.00000 -0.01262 -0.01305 1.84921 D1 0.02424 0.00049 0.00000 -0.02541 -0.02559 -0.00135 D2 -3.09293 0.00325 0.00000 0.04097 0.04151 -3.05142 D3 -3.11819 -0.00307 0.00000 -0.12531 -0.12800 3.03700 D4 0.04782 -0.00031 0.00000 -0.05893 -0.06090 -0.01307 D5 1.14026 0.00041 0.00000 0.02530 0.02553 1.16579 D6 -0.48523 -0.00110 0.00000 -0.05030 -0.05024 -0.53547 D7 2.88533 -0.00058 0.00000 0.01840 0.01832 2.90365 D8 -2.00048 0.00404 0.00000 0.12700 0.12554 -1.87495 D9 2.65721 0.00253 0.00000 0.05140 0.04976 2.70697 D10 -0.25541 0.00305 0.00000 0.12011 0.11832 -0.13709 D11 -1.18890 -0.00059 0.00000 0.04455 0.04493 -1.14397 D12 0.53152 0.00065 0.00000 0.00751 0.00698 0.53850 D13 -2.88138 -0.00014 0.00000 -0.01499 -0.01459 -2.89597 D14 1.92758 -0.00341 0.00000 -0.02365 -0.02380 1.90378 D15 -2.63518 -0.00217 0.00000 -0.06069 -0.06175 -2.69693 D16 0.23510 -0.00296 0.00000 -0.08319 -0.08332 0.15178 D17 -0.86028 -0.00203 0.00000 -0.06824 -0.06881 -0.92909 D18 1.05060 -0.00141 0.00000 -0.05837 -0.05799 0.99261 D19 -2.97871 0.00001 0.00000 -0.05328 -0.05343 -3.03213 D20 -2.96043 -0.00265 0.00000 -0.08209 -0.08178 -3.04222 D21 -1.04956 -0.00203 0.00000 -0.07222 -0.07097 -1.12052 D22 1.20433 -0.00061 0.00000 -0.06713 -0.06640 1.13792 D23 1.26878 -0.00159 0.00000 -0.06897 -0.06868 1.20010 D24 -3.10353 -0.00097 0.00000 -0.05910 -0.05786 3.12179 D25 -0.84965 0.00045 0.00000 -0.05400 -0.05330 -0.90295 D26 -0.61209 0.00007 0.00000 0.08520 0.08594 -0.52616 D27 -2.82756 0.00048 0.00000 0.12705 0.12775 -2.69981 D28 1.44083 0.00141 0.00000 0.12357 0.12393 1.56476 D29 1.10750 0.00036 0.00000 0.09054 0.09048 1.19798 D30 -1.10796 0.00076 0.00000 0.13239 0.13229 -0.97567 D31 -3.12275 0.00170 0.00000 0.12891 0.12847 -2.99428 D32 2.78942 0.00058 0.00000 0.10647 0.10664 2.89606 D33 0.57396 0.00099 0.00000 0.14831 0.14845 0.72241 D34 -1.44084 0.00192 0.00000 0.14484 0.14464 -1.29620 D35 -0.96623 0.00196 0.00000 -0.04054 -0.03912 -1.00534 D36 0.93894 0.00194 0.00000 -0.00927 -0.00818 0.93076 D37 3.03441 0.00138 0.00000 0.04614 0.04249 3.07690 D38 1.16165 0.00121 0.00000 -0.05134 -0.05080 1.11085 D39 3.06681 0.00118 0.00000 -0.02007 -0.01986 3.04695 D40 -1.12091 0.00062 0.00000 0.03534 0.03081 -1.09010 D41 -3.09493 0.00092 0.00000 -0.03164 -0.03007 -3.12500 D42 -1.18976 0.00089 0.00000 -0.00037 0.00087 -1.18889 D43 0.90571 0.00033 0.00000 0.05504 0.05154 0.95724 D44 0.36776 -0.00026 0.00000 0.13271 0.13186 0.49962 D45 -1.70307 -0.00123 0.00000 0.10958 0.10975 -1.59332 D46 2.56737 -0.00064 0.00000 0.11515 0.11486 2.68223 D47 -1.32807 0.00039 0.00000 0.10026 0.09936 -1.22871 D48 2.88429 -0.00058 0.00000 0.07713 0.07725 2.96153 D49 0.87155 0.00001 0.00000 0.08270 0.08236 0.95390 D50 -2.99237 -0.00053 0.00000 0.06487 0.06343 -2.92894 D51 1.21998 -0.00149 0.00000 0.04174 0.04132 1.26130 D52 -0.79275 -0.00090 0.00000 0.04731 0.04643 -0.74632 D53 1.95508 0.00066 0.00000 0.00917 0.00892 1.96400 D54 0.03307 0.00024 0.00000 -0.02764 -0.02755 0.00552 D55 -2.55174 -0.00512 0.00000 -0.09267 -0.09201 -2.64375 D56 -1.21094 0.00138 0.00000 0.04533 0.04499 -1.16595 D57 -3.13295 0.00096 0.00000 0.00851 0.00852 -3.12443 D58 0.56543 -0.00440 0.00000 -0.05651 -0.05594 0.50949 D59 -0.05227 -0.00037 0.00000 0.03713 0.03716 -0.01511 D60 3.10878 -0.00093 0.00000 0.00819 0.00850 3.11728 D61 -0.04644 0.00124 0.00000 0.06530 0.06457 0.01814 D62 -1.76422 -0.00092 0.00000 -0.03093 -0.03137 -1.79559 D63 1.94305 -0.00460 0.00000 -0.15360 -0.15423 1.78882 D64 1.71655 0.00213 0.00000 0.10331 0.10297 1.81952 D65 -0.00123 -0.00004 0.00000 0.00709 0.00703 0.00580 D66 -2.57714 -0.00371 0.00000 -0.11559 -0.11584 -2.69298 D67 -2.00697 0.00578 0.00000 0.15346 0.15406 -1.85292 D68 2.55843 0.00361 0.00000 0.05724 0.05812 2.61655 D69 -0.01748 -0.00006 0.00000 -0.06544 -0.06475 -0.08223 D70 -1.92870 0.00011 0.00000 0.00335 0.00335 -1.92535 D71 1.25008 -0.00095 0.00000 -0.03577 -0.03586 1.21422 D72 -0.03089 -0.00019 0.00000 0.01552 0.01556 -0.01533 D73 -3.13529 -0.00125 0.00000 -0.02361 -0.02366 3.12424 D74 2.58359 0.00465 0.00000 0.10992 0.11014 2.69373 D75 -0.52081 0.00358 0.00000 0.07079 0.07092 -0.44989 D76 0.05148 0.00032 0.00000 -0.03288 -0.03283 0.01865 D77 -3.11954 0.00117 0.00000 -0.00181 -0.00181 -3.12135 D78 0.16409 -0.00061 0.00000 -0.15296 -0.15288 0.01122 D79 2.21914 0.00007 0.00000 -0.13037 -0.13091 2.08823 D80 -2.03031 0.00025 0.00000 -0.13841 -0.13854 -2.16885 D81 2.37859 -0.00128 0.00000 -0.19313 -0.19303 2.18555 D82 -1.84955 -0.00060 0.00000 -0.17054 -0.17107 -2.02062 D83 0.18418 -0.00041 0.00000 -0.17858 -0.17870 0.00549 D84 -1.87203 -0.00078 0.00000 -0.19383 -0.19335 -2.06538 D85 0.18302 -0.00010 0.00000 -0.17123 -0.17139 0.01163 D86 2.21676 0.00009 0.00000 -0.17927 -0.17902 2.03774 Item Value Threshold Converged? Maximum Force 0.014363 0.000450 NO RMS Force 0.002286 0.000300 NO Maximum Displacement 0.329209 0.001800 NO RMS Displacement 0.071726 0.001200 NO Predicted change in Energy=-8.921798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429230 1.342852 0.681608 2 6 0 -0.142392 1.355005 -0.687811 3 6 0 -0.682410 0.347578 -1.459778 4 6 0 -1.228017 0.346596 1.210564 5 1 0 0.047983 2.058945 1.368180 6 1 0 0.560336 2.095887 -1.095291 7 6 0 1.807755 -0.711900 -0.714260 8 6 0 0.447642 -1.309418 -0.529784 9 6 0 0.199207 -1.318111 0.843140 10 6 0 1.386567 -0.724563 1.520391 11 8 0 2.342545 -0.385097 0.545484 12 8 0 1.687923 -0.482293 2.677479 13 8 0 2.508869 -0.452748 -1.678524 14 6 0 -1.993667 -0.266238 -1.096806 15 6 0 -2.295390 -0.274707 0.395956 16 1 0 -2.058009 -1.307763 -1.507169 17 1 0 -2.790888 0.339082 -1.614623 18 1 0 -3.239345 0.315056 0.578480 19 1 0 -2.508633 -1.316866 0.754212 20 1 0 -0.319041 0.162781 -2.482530 21 1 0 -0.474765 -2.011145 1.342834 22 1 0 0.064053 -2.026742 -1.255863 23 1 0 -1.280731 0.191893 2.299840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399190 0.000000 3 C 2.374911 1.379297 0.000000 4 C 1.382165 2.408173 2.725511 0.000000 5 H 1.100865 2.181485 3.385203 2.141298 0.000000 6 H 2.168795 1.099442 2.175742 3.402233 2.516458 7 C 3.342836 2.841807 2.806993 3.747168 3.887279 8 C 3.044817 2.733544 2.210778 2.928998 3.886884 9 C 2.738932 3.099363 2.975769 2.223335 3.420971 10 C 2.876609 3.396833 3.783062 2.842433 3.092392 11 O 3.269109 3.274734 3.702464 3.704945 3.451837 12 O 3.434675 4.248634 4.839840 3.367729 3.295687 13 O 4.174545 3.358372 3.297367 4.790625 4.652630 14 C 2.863457 2.494579 1.492620 2.507137 3.956130 15 C 2.486090 2.909624 2.536275 1.479489 3.447107 16 H 3.803869 3.381016 2.152829 3.288139 4.902811 17 H 3.443495 2.984227 2.114173 3.228669 4.462537 18 H 2.993951 3.503727 3.270087 2.108546 3.804116 19 H 3.376875 3.849340 3.317712 2.148334 4.278941 20 H 3.378828 2.161855 1.101003 3.807751 4.307913 21 H 3.418858 3.945245 3.668968 2.478675 4.103601 22 H 3.918071 3.435333 2.497235 3.658611 4.855790 23 H 2.160657 3.402162 3.810112 1.101469 2.473733 6 7 8 9 10 6 H 0.000000 7 C 3.095950 0.000000 8 C 3.453781 1.496986 0.000000 9 C 3.942501 2.319572 1.395248 0.000000 10 C 3.934385 2.274033 2.329561 1.490232 0.000000 11 O 3.467520 1.407039 2.366692 2.356483 1.406973 12 O 4.706618 3.401614 3.536803 2.505926 1.219985 13 O 3.260749 1.220051 2.510407 3.527347 3.400955 14 C 3.478874 3.846526 2.714724 3.111033 4.299507 15 C 3.999838 4.273115 3.074385 2.740744 3.876020 16 H 4.313955 3.990975 2.689529 3.258694 4.622915 17 H 3.819263 4.802367 3.792427 4.210411 5.330177 18 H 4.517791 5.310276 4.178640 3.815878 4.833949 19 H 4.948344 4.599304 3.223082 2.709300 4.013781 20 H 2.536658 2.900880 2.562887 3.677187 4.440704 21 H 4.887085 3.336102 2.202262 1.088223 2.269665 22 H 4.155496 2.250031 1.090359 2.219513 3.339506 23 H 4.306000 4.409125 3.639778 2.567548 2.926075 11 12 13 14 15 11 O 0.000000 12 O 2.232348 0.000000 13 O 2.231244 4.432785 0.000000 14 C 4.638316 5.276932 4.543788 0.000000 15 C 4.641657 4.595130 5.236035 1.522973 0.000000 16 H 4.942628 5.676679 4.649385 1.121300 2.178403 17 H 5.616283 6.257519 5.358964 1.126991 2.159788 18 H 5.625726 5.414751 6.222985 2.167071 1.127913 19 H 4.944258 4.691114 5.642714 2.189812 1.122459 20 H 4.068548 5.574022 3.003727 2.215550 3.518953 21 H 3.349185 2.965786 4.523193 3.362084 2.688210 22 H 3.336372 4.526970 2.938235 2.712726 3.371216 23 H 4.066794 3.067579 5.532089 3.500766 2.207266 16 17 18 19 20 16 H 0.000000 17 H 1.805756 0.000000 18 H 2.894655 2.238614 0.000000 19 H 2.305860 2.903999 1.796661 0.000000 20 H 2.477466 2.625713 4.233337 4.178536 0.000000 21 H 3.335255 4.431089 3.693014 2.228255 4.402683 22 H 2.254602 3.725120 4.445365 3.341113 2.538796 23 H 4.164906 4.198245 2.610444 2.484564 4.878192 21 22 23 21 H 0.000000 22 H 2.654015 0.000000 23 H 2.533539 4.401569 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 -0.811088 -0.672146 1.431410 2 6 0 -0.824058 0.726977 1.426933 3 6 0 -1.320278 1.354898 0.303572 4 6 0 -1.285952 -1.370191 0.337053 5 1 0 -0.339856 -1.233090 2.253106 6 1 0 -0.369445 1.283187 2.259236 7 6 0 1.421364 1.150126 -0.262708 8 6 0 0.262396 0.672174 -1.080830 9 6 0 0.312363 -0.722101 -1.066012 10 6 0 1.486260 -1.122868 -0.240093 11 8 0 2.138840 0.037782 0.214446 12 8 0 1.973450 -2.185875 0.107793 13 8 0 1.845989 2.244903 0.068475 14 6 0 -2.392015 0.712927 -0.513232 15 6 0 -2.368228 -0.809817 -0.501724 16 1 0 -2.349424 1.089358 -1.568598 17 1 0 -3.376708 1.053813 -0.083950 18 1 0 -3.344622 -1.184566 -0.079344 19 1 0 -2.307869 -1.216020 -1.546363 20 1 0 -1.151279 2.429858 0.135910 21 1 0 -0.104084 -1.361722 -1.841696 22 1 0 -0.126927 1.291770 -1.889168 23 1 0 -1.080599 -2.446935 0.228944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2511583 0.8700263 0.6607168 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 469.3534464277 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002694 0.000212 -0.002856 Ang= -0.45 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) = -0.502837630875E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 -0.005265689 0.004988655 0.015385098 2 6 -0.003820000 0.002894791 -0.004948460 3 6 -0.004526888 -0.003481600 -0.003906431 4 6 0.002195277 0.003069371 0.003059951 5 1 0.004219476 0.000102746 -0.001411465 6 1 0.002940961 -0.002366598 -0.000550890 7 6 -0.003157080 0.001056389 -0.002947250 8 6 0.017420123 -0.007049176 0.005535989 9 6 0.005291699 -0.005149055 -0.005070348 10 6 -0.003081892 0.000430672 0.001092911 11 8 0.000505899 0.000286521 0.000015886 12 8 -0.000005731 -0.000911504 0.001128526 13 8 0.000735310 -0.001282724 -0.001100204 14 6 -0.000107856 0.000922660 -0.002030836 15 6 -0.003892684 -0.001129122 -0.002924078 16 1 -0.000186072 -0.000237210 -0.000236124 17 1 0.000057992 -0.000710197 -0.000937262 18 1 -0.000037655 -0.000241708 -0.000101484 19 1 0.000519244 -0.000349543 -0.001155483 20 1 -0.001351096 0.001630039 -0.001333368 21 1 -0.002867791 0.002204483 0.004928942 22 1 -0.004230665 0.003731495 -0.003212866 23 1 -0.001354883 0.001590617 0.000719244 ------------------------------------------------------------------- Cartesian Forces: Max 0.017420123 RMS 0.003932555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008975720 RMS 0.001730218 Search for a saddle point. Step number 11 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06033 -0.00166 0.00430 0.00739 0.00909 Eigenvalues --- 0.00981 0.01177 0.01398 0.01460 0.01613 Eigenvalues --- 0.01958 0.02183 0.02288 0.02407 0.02766 Eigenvalues --- 0.03636 0.03948 0.04045 0.04537 0.04686 Eigenvalues --- 0.04977 0.05177 0.05269 0.05311 0.05577 Eigenvalues --- 0.06389 0.06575 0.06981 0.07311 0.07635 Eigenvalues --- 0.08604 0.09866 0.10839 0.11721 0.12655 Eigenvalues --- 0.13201 0.15426 0.16133 0.20465 0.22031 Eigenvalues --- 0.23108 0.27214 0.27915 0.32056 0.33604 Eigenvalues --- 0.35176 0.37399 0.39245 0.39408 0.39583 Eigenvalues --- 0.41045 0.41088 0.41591 0.42876 0.43585 Eigenvalues --- 0.44426 0.45151 0.56148 0.64500 0.71202 Eigenvalues --- 0.77809 1.40083 1.40915 Eigenvectors required to have negative eigenvalues: R6 R9 D68 R1 D66 1 -0.51654 -0.50208 -0.17426 -0.15903 0.15013 R21 D9 D15 D58 D62 1 -0.14713 -0.14654 0.14042 0.13746 -0.13627 RFO step: Lambda0=1.365150545D-03 Lambda=-6.01504973D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.06092104 RMS(Int)= 0.00281049 Iteration 2 RMS(Cart)= 0.00315565 RMS(Int)= 0.00118999 Iteration 3 RMS(Cart)= 0.00000680 RMS(Int)= 0.00118996 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64409 0.00898 0.00000 0.02401 0.02382 2.66791 R2 2.61191 0.00000 0.00000 0.00099 0.00075 2.61266 R3 2.08033 0.00102 0.00000 -0.00087 -0.00087 2.07947 R4 2.60649 0.00335 0.00000 0.02414 0.02405 2.63054 R5 2.07764 0.00049 0.00000 0.00237 0.00237 2.08001 R6 4.17777 0.00631 0.00000 -0.08249 -0.08159 4.09617 R7 2.82064 -0.00120 0.00000 -0.00662 -0.00575 2.81489 R8 2.08060 0.00052 0.00000 0.00061 0.00061 2.08121 R9 4.20150 0.00615 0.00000 -0.05559 -0.05572 4.14577 R10 2.79583 0.00771 0.00000 0.03226 0.03042 2.82625 R11 2.08148 0.00055 0.00000 -0.00054 -0.00054 2.08094 R12 2.82889 -0.00233 0.00000 -0.01498 -0.01529 2.81361 R13 2.65892 0.00201 0.00000 -0.00075 -0.00059 2.65833 R14 2.30556 0.00102 0.00000 0.00004 0.00004 2.30561 R15 2.63664 0.00271 0.00000 0.00873 0.00962 2.64625 R16 2.06048 0.00117 0.00000 0.00127 0.00127 2.06175 R17 2.81613 -0.00198 0.00000 0.00466 0.00475 2.82088 R18 2.05644 0.00264 0.00000 0.00625 0.00625 2.06269 R19 2.65879 0.00222 0.00000 0.00477 0.00518 2.66398 R20 2.30544 0.00089 0.00000 0.00070 0.00070 2.30613 R21 2.87800 0.00194 0.00000 -0.02270 -0.02351 2.85449 R22 2.11895 0.00032 0.00000 0.00350 0.00350 2.12245 R23 2.12970 0.00001 0.00000 -0.00276 -0.00276 2.12695 R24 2.13145 -0.00011 0.00000 -0.00293 -0.00293 2.12851 R25 2.12114 -0.00014 0.00000 0.00013 0.00013 2.12127 A1 2.09358 -0.00441 0.00000 -0.06792 -0.06864 2.02494 A2 2.11283 -0.00094 0.00000 -0.06706 -0.06639 2.04644 A3 2.07226 0.00523 0.00000 0.13419 0.13418 2.20644 A4 2.05011 0.00303 0.00000 0.05365 0.05178 2.10189 A5 2.09396 -0.00027 0.00000 0.02475 0.02298 2.11694 A6 2.13531 -0.00287 0.00000 -0.08603 -0.08607 2.04924 A7 1.68290 -0.00110 0.00000 0.00643 0.00655 1.68945 A8 2.10389 -0.00016 0.00000 -0.02540 -0.02644 2.07745 A9 2.10980 0.00027 0.00000 -0.01320 -0.01375 2.09605 A10 1.60933 0.00188 0.00000 0.04648 0.04693 1.65626 A11 1.66721 0.00003 0.00000 0.02440 0.02451 1.69173 A12 2.03399 -0.00032 0.00000 0.01706 0.01508 2.04907 A13 1.67645 0.00111 0.00000 -0.00268 -0.00234 1.67411 A14 2.10473 0.00011 0.00000 -0.01880 -0.01934 2.08539 A15 2.10291 -0.00099 0.00000 0.00130 0.00052 2.10344 A16 1.62852 -0.00157 0.00000 0.04213 0.04001 1.66854 A17 1.65990 0.00076 0.00000 0.02378 0.02500 1.68490 A18 2.03868 0.00078 0.00000 -0.00055 -0.00120 2.03747 A19 1.90467 -0.00121 0.00000 -0.00986 -0.01053 1.89414 A20 2.35223 -0.00009 0.00000 0.00642 0.00672 2.35895 A21 2.02624 0.00130 0.00000 0.00332 0.00362 2.02986 A22 1.68446 0.00192 0.00000 0.06886 0.07003 1.75449 A23 1.90455 -0.00128 0.00000 -0.04909 -0.05114 1.85341 A24 1.60394 -0.00265 0.00000 -0.06352 -0.06641 1.53752 A25 1.86035 0.00106 0.00000 0.02395 0.02470 1.88505 A26 2.09458 -0.00050 0.00000 0.03474 0.03619 2.13078 A27 2.20002 0.00069 0.00000 -0.02581 -0.03041 2.16960 A28 1.84653 0.00156 0.00000 0.05874 0.05801 1.90454 A29 1.70938 -0.00039 0.00000 0.02344 0.02418 1.73357 A30 1.57418 -0.00187 0.00000 -0.06142 -0.06182 1.51236 A31 1.87847 0.00016 0.00000 -0.02422 -0.02520 1.85326 A32 2.17254 0.00136 0.00000 0.03736 0.03798 2.21052 A33 2.13937 -0.00118 0.00000 -0.01946 -0.01904 2.12034 A34 1.89923 -0.00087 0.00000 0.00967 0.00959 1.90883 A35 2.35596 -0.00035 0.00000 -0.00522 -0.00520 2.35076 A36 2.02800 0.00122 0.00000 -0.00445 -0.00442 2.02357 A37 1.88187 0.00085 0.00000 0.00118 0.00120 1.88308 A38 1.99839 -0.00072 0.00000 -0.02017 -0.02181 1.97658 A39 1.92132 -0.00009 0.00000 -0.00765 -0.00781 1.91351 A40 1.86380 0.00035 0.00000 0.02191 0.02310 1.88690 A41 1.92003 0.00048 0.00000 0.00530 0.00599 1.92602 A42 1.88936 0.00045 0.00000 0.01306 0.01320 1.90256 A43 1.86519 -0.00046 0.00000 -0.01119 -0.01141 1.85377 A44 1.97623 0.00189 0.00000 0.02772 0.02295 1.99917 A45 1.87036 -0.00066 0.00000 -0.00866 -0.00811 1.86225 A46 1.92968 0.00015 0.00000 -0.01095 -0.00868 1.92100 A47 1.89812 -0.00010 0.00000 0.00682 0.00912 1.90724 A48 1.93440 -0.00181 0.00000 -0.02662 -0.02603 1.90837 A49 1.84921 0.00048 0.00000 0.01181 0.01112 1.86033 D1 -0.00135 0.00000 0.00000 -0.06490 -0.06436 -0.06572 D2 -3.05142 0.00151 0.00000 0.03113 0.03488 -3.01654 D3 3.03700 -0.00110 0.00000 -0.06604 -0.06509 2.97191 D4 -0.01307 0.00041 0.00000 0.02999 0.03416 0.02108 D5 1.16579 -0.00058 0.00000 0.00613 0.00485 1.17065 D6 -0.53547 0.00058 0.00000 -0.03832 -0.03685 -0.57232 D7 2.90365 0.00079 0.00000 0.03278 0.03302 2.93667 D8 -1.87495 0.00084 0.00000 0.01877 0.01890 -1.85604 D9 2.70697 0.00200 0.00000 -0.02568 -0.02280 2.68417 D10 -0.13709 0.00221 0.00000 0.04543 0.04707 -0.09002 D11 -1.14397 -0.00075 0.00000 0.01289 0.01345 -1.13052 D12 0.53850 0.00077 0.00000 0.06684 0.06700 0.60551 D13 -2.89597 -0.00015 0.00000 -0.01715 -0.01642 -2.91239 D14 1.90378 -0.00214 0.00000 -0.07913 -0.07626 1.82752 D15 -2.69693 -0.00062 0.00000 -0.02518 -0.02270 -2.71964 D16 0.15178 -0.00154 0.00000 -0.10916 -0.10613 0.04565 D17 -0.92909 -0.00090 0.00000 -0.01600 -0.01560 -0.94469 D18 0.99261 0.00072 0.00000 0.02614 0.02474 1.01735 D19 -3.03213 -0.00020 0.00000 -0.04878 -0.04712 -3.07925 D20 -3.04222 -0.00091 0.00000 0.00181 0.00233 -3.03989 D21 -1.12052 0.00072 0.00000 0.04395 0.04267 -1.07785 D22 1.13792 -0.00020 0.00000 -0.03097 -0.02919 1.10873 D23 1.20010 -0.00083 0.00000 -0.02361 -0.02340 1.17670 D24 3.12179 0.00080 0.00000 0.01853 0.01694 3.13873 D25 -0.90295 -0.00012 0.00000 -0.05639 -0.05492 -0.95787 D26 -0.52616 0.00004 0.00000 0.05311 0.05371 -0.47244 D27 -2.69981 0.00001 0.00000 0.06747 0.06797 -2.63184 D28 1.56476 0.00041 0.00000 0.07253 0.07284 1.63761 D29 1.19798 -0.00013 0.00000 0.08534 0.08484 1.28283 D30 -0.97567 -0.00016 0.00000 0.09971 0.09910 -0.87657 D31 -2.99428 0.00024 0.00000 0.10476 0.10397 -2.89031 D32 2.89606 0.00082 0.00000 0.13811 0.13936 3.03542 D33 0.72241 0.00080 0.00000 0.15248 0.15361 0.87602 D34 -1.29620 0.00119 0.00000 0.15753 0.15848 -1.13772 D35 -1.00534 -0.00081 0.00000 0.01278 0.01200 -0.99335 D36 0.93076 -0.00037 0.00000 0.01033 0.01056 0.94132 D37 3.07690 -0.00192 0.00000 -0.01754 -0.01724 3.05966 D38 1.11085 -0.00079 0.00000 0.00007 -0.00128 1.10956 D39 3.04695 -0.00036 0.00000 -0.00239 -0.00272 3.04423 D40 -1.09010 -0.00191 0.00000 -0.03025 -0.03052 -1.12062 D41 -3.12500 -0.00012 0.00000 0.00765 0.00725 -3.11775 D42 -1.18889 0.00031 0.00000 0.00519 0.00581 -1.18308 D43 0.95724 -0.00123 0.00000 -0.02267 -0.02199 0.93526 D44 0.49962 0.00092 0.00000 0.15794 0.15836 0.65798 D45 -1.59332 0.00034 0.00000 0.13856 0.13845 -1.45488 D46 2.68223 0.00007 0.00000 0.13504 0.13420 2.81643 D47 -1.22871 0.00056 0.00000 0.13834 0.14051 -1.08820 D48 2.96153 -0.00001 0.00000 0.11896 0.12061 3.08214 D49 0.95390 -0.00029 0.00000 0.11544 0.11636 1.07026 D50 -2.92894 0.00042 0.00000 0.08982 0.09150 -2.83744 D51 1.26130 -0.00015 0.00000 0.07044 0.07160 1.33290 D52 -0.74632 -0.00043 0.00000 0.06691 0.06735 -0.67898 D53 1.96400 0.00023 0.00000 -0.01047 -0.00992 1.95408 D54 0.00552 0.00064 0.00000 0.01092 0.01097 0.01649 D55 -2.64375 -0.00181 0.00000 -0.03775 -0.03795 -2.68169 D56 -1.16595 -0.00025 0.00000 0.00363 0.00407 -1.16188 D57 -3.12443 0.00016 0.00000 0.02502 0.02495 -3.09948 D58 0.50949 -0.00229 0.00000 -0.02365 -0.02396 0.48553 D59 -0.01511 -0.00048 0.00000 0.01608 0.01600 0.00089 D60 3.11728 -0.00011 0.00000 0.00498 0.00505 3.12233 D61 0.01814 -0.00239 0.00000 -0.06025 -0.05977 -0.04163 D62 -1.79559 -0.00263 0.00000 -0.10070 -0.09982 -1.89541 D63 1.78882 -0.00303 0.00000 -0.07874 -0.07771 1.71111 D64 1.81952 -0.00027 0.00000 0.00855 0.00846 1.82798 D65 0.00580 -0.00052 0.00000 -0.03191 -0.03160 -0.02580 D66 -2.69298 -0.00091 0.00000 -0.00995 -0.00949 -2.70247 D67 -1.85292 0.00195 0.00000 0.08462 0.08363 -1.76929 D68 2.61655 0.00170 0.00000 0.04417 0.04358 2.66012 D69 -0.08223 0.00131 0.00000 0.06612 0.06568 -0.01655 D70 -1.92535 -0.00132 0.00000 -0.02312 -0.02252 -1.94786 D71 1.21422 -0.00097 0.00000 -0.02978 -0.02927 1.18495 D72 -0.01533 0.00025 0.00000 0.04313 0.04251 0.02718 D73 3.12424 0.00061 0.00000 0.03647 0.03576 -3.12319 D74 2.69373 0.00142 0.00000 0.03933 0.03961 2.73334 D75 -0.44989 0.00177 0.00000 0.03267 0.03286 -0.41703 D76 0.01865 0.00017 0.00000 -0.03554 -0.03566 -0.01701 D77 -3.12135 -0.00011 0.00000 -0.03029 -0.03031 3.13152 D78 0.01122 0.00040 0.00000 -0.13353 -0.13282 -0.12161 D79 2.08823 0.00069 0.00000 -0.12242 -0.12194 1.96629 D80 -2.16885 0.00019 0.00000 -0.11914 -0.11796 -2.28680 D81 2.18555 0.00013 0.00000 -0.15473 -0.15463 2.03092 D82 -2.02062 0.00042 0.00000 -0.14362 -0.14375 -2.16437 D83 0.00549 -0.00009 0.00000 -0.14034 -0.13977 -0.13428 D84 -2.06538 0.00009 0.00000 -0.15778 -0.15740 -2.22278 D85 0.01163 0.00038 0.00000 -0.14666 -0.14651 -0.13488 D86 2.03774 -0.00012 0.00000 -0.14338 -0.14253 1.89521 Item Value Threshold Converged? Maximum Force 0.008976 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.270523 0.001800 NO RMS Displacement 0.060695 0.001200 NO Predicted change in Energy=-3.814648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433690 1.345412 0.749413 2 6 0 -0.206792 1.341281 -0.644026 3 6 0 -0.697204 0.306207 -1.435128 4 6 0 -1.224025 0.321755 1.238263 5 1 0 0.110601 2.092610 1.346351 6 1 0 0.501057 2.043617 -1.110073 7 6 0 1.868408 -0.696353 -0.723192 8 6 0 0.505111 -1.273586 -0.564962 9 6 0 0.198116 -1.290529 0.801204 10 6 0 1.399234 -0.750814 1.504280 11 8 0 2.375858 -0.392098 0.553056 12 8 0 1.695151 -0.557240 2.672281 13 8 0 2.588501 -0.425206 -1.670043 14 6 0 -2.002616 -0.317884 -1.081220 15 6 0 -2.328693 -0.224295 0.390722 16 1 0 -2.011469 -1.389982 -1.415888 17 1 0 -2.809613 0.201564 -1.669227 18 1 0 -3.213367 0.458211 0.532940 19 1 0 -2.639711 -1.234890 0.767600 20 1 0 -0.342925 0.187484 -2.471137 21 1 0 -0.503816 -1.958989 1.303092 22 1 0 0.075645 -1.955656 -1.300277 23 1 0 -1.293400 0.137463 2.321697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411797 0.000000 3 C 2.433435 1.392022 0.000000 4 C 1.382562 2.370065 2.724849 0.000000 5 H 1.100406 2.151008 3.403000 2.220099 0.000000 6 H 2.195206 1.100693 2.135436 3.384582 2.487745 7 C 3.411308 2.909411 2.845057 3.800920 3.892456 8 C 3.077024 2.711196 2.167602 2.964227 3.891019 9 C 2.711097 3.029697 2.890043 2.193847 3.427897 10 C 2.885064 3.401676 3.761976 2.846516 3.125792 11 O 3.309238 3.332820 3.726154 3.733397 3.454632 12 O 3.442306 4.268449 4.831119 3.369069 3.360148 13 O 4.257052 3.462203 3.374317 4.852994 4.645215 14 C 2.929044 2.483737 1.489577 2.528902 4.021103 15 C 2.486699 2.832701 2.505377 1.495589 3.497346 16 H 3.828876 3.363396 2.145861 3.254939 4.925606 17 H 3.578158 3.020707 2.127915 3.313915 4.604065 18 H 2.925848 3.347320 3.198041 2.115085 3.792316 19 H 3.394823 3.814242 3.316674 2.156116 4.355621 20 H 3.423591 2.165205 1.101328 3.814973 4.290502 21 H 3.351200 3.843341 3.558983 2.392633 4.098150 22 H 3.918890 3.373459 2.394056 3.649647 4.836767 23 H 2.161092 3.380149 3.807579 1.101184 2.597137 6 7 8 9 10 6 H 0.000000 7 C 3.086546 0.000000 8 C 3.361696 1.488897 0.000000 9 C 3.855034 2.338099 1.400336 0.000000 10 C 3.930701 2.276999 2.313981 1.492746 0.000000 11 O 3.494794 1.406729 2.350890 2.368822 1.409716 12 O 4.743049 3.402735 3.522653 2.505944 1.220354 13 O 3.281170 1.220074 2.506286 3.545390 3.405393 14 C 3.441787 3.905925 2.732871 3.054960 4.294744 15 C 3.924703 4.367986 3.169351 2.773105 3.926152 16 H 4.265667 4.001799 2.659097 3.131717 4.535285 17 H 3.829667 4.856451 3.792474 4.168429 5.356543 18 H 4.360040 5.360534 4.246361 3.842951 4.866346 19 H 4.913114 4.778663 3.415717 2.838571 4.134018 20 H 2.451537 2.954061 2.547037 3.631180 4.440660 21 H 4.780585 3.365639 2.230994 1.091530 2.263131 22 H 4.026331 2.265583 1.091031 2.207626 3.327021 23 H 4.316312 4.468068 3.682187 2.564309 2.950845 11 12 13 14 15 11 O 0.000000 12 O 2.231983 0.000000 13 O 2.233490 4.435231 0.000000 14 C 4.674121 5.274424 4.629966 0.000000 15 C 4.710341 4.637638 5.335346 1.510530 0.000000 16 H 4.911329 5.580826 4.706922 1.123154 2.173315 17 H 5.672750 6.302172 5.434380 1.125531 2.157783 18 H 5.653571 5.449906 6.268591 2.161886 1.126361 19 H 5.090409 4.783101 5.825109 2.159845 1.122530 20 H 4.107730 5.582393 3.100065 2.223025 3.507574 21 H 3.363068 2.945341 4.555705 3.259536 2.678014 22 H 3.342235 4.512159 2.965375 2.655080 3.411441 23 H 4.107552 3.088197 5.596404 3.505735 2.220668 16 17 18 19 20 16 H 0.000000 17 H 1.798397 0.000000 18 H 2.942500 2.253535 0.000000 19 H 2.277358 2.833795 1.802981 0.000000 20 H 2.527052 2.593802 4.163797 4.217558 0.000000 21 H 3.160639 4.338129 3.711826 2.317999 4.344886 22 H 2.165502 3.621386 4.472699 3.488377 2.477734 23 H 4.101007 4.269717 2.643635 2.472069 4.886427 21 22 23 21 H 0.000000 22 H 2.667080 0.000000 23 H 2.460917 4.401605 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 -0.835971 -0.712374 1.438798 2 6 0 -0.860630 0.698918 1.410238 3 6 0 -1.286524 1.373672 0.269604 4 6 0 -1.329136 -1.350452 0.315800 5 1 0 -0.339877 -1.190408 2.296859 6 1 0 -0.385005 1.295187 2.203819 7 6 0 1.502863 1.124743 -0.232093 8 6 0 0.316241 0.714098 -1.032165 9 6 0 0.262427 -0.685184 -1.039675 10 6 0 1.450336 -1.151409 -0.265209 11 8 0 2.163043 -0.034076 0.215329 12 8 0 1.906882 -2.243649 0.031169 13 8 0 1.984002 2.190073 0.117419 14 6 0 -2.374242 0.780454 -0.557319 15 6 0 -2.447969 -0.724775 -0.454607 16 1 0 -2.247238 1.093143 -1.628567 17 1 0 -3.352634 1.219578 -0.215646 18 1 0 -3.402722 -1.015538 0.067495 19 1 0 -2.499405 -1.165694 -1.485635 20 1 0 -1.104320 2.454994 0.167286 21 1 0 -0.207315 -1.315156 -1.797247 22 1 0 -0.104884 1.349913 -1.812383 23 1 0 -1.172390 -2.430956 0.172457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2606569 0.8546979 0.6491940 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 468.4664543579 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.007862 0.000434 0.016347 Ang= -2.08 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) = -0.491959911161E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9990 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 -0.000553360 0.003852202 -0.022344374 2 6 0.004088337 -0.001405123 -0.004420918 3 6 -0.003777218 0.009214182 0.006347104 4 6 -0.004049643 0.001478755 0.004939518 5 1 -0.001661693 -0.005197236 0.005158340 6 1 0.001655458 0.002453720 0.003889656 7 6 -0.002573886 0.001736386 0.000369461 8 6 -0.003122476 -0.005229358 0.000157680 9 6 0.010814018 -0.002842159 0.001570425 10 6 -0.002861872 0.002032824 0.002721977 11 8 0.000261613 -0.001065437 0.001275186 12 8 0.000196241 -0.000787795 0.000709757 13 8 0.000334531 -0.001467797 -0.000653832 14 6 0.002677368 -0.002065102 -0.007916335 15 6 0.000530441 -0.001741480 0.010670743 16 1 -0.000974961 -0.000420007 0.000009449 17 1 0.000335233 0.000615234 -0.000785974 18 1 -0.000328184 0.000038668 0.000314942 19 1 0.000153289 -0.000024505 0.001204392 20 1 -0.001218951 0.000139723 -0.000398316 21 1 -0.000011887 0.000170703 0.000511481 22 1 0.001252510 0.000280115 -0.003764341 23 1 -0.001164908 0.000233486 0.000433978 ------------------------------------------------------------------- Cartesian Forces: Max 0.022344374 RMS 0.004223357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010558880 RMS 0.001944755 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05886 -0.00697 0.00438 0.00730 0.00950 Eigenvalues --- 0.01024 0.01297 0.01370 0.01460 0.01631 Eigenvalues --- 0.01970 0.02231 0.02296 0.02613 0.02814 Eigenvalues --- 0.03790 0.03981 0.04023 0.04571 0.04675 Eigenvalues --- 0.04923 0.05131 0.05251 0.05313 0.05995 Eigenvalues --- 0.06505 0.06872 0.06950 0.07469 0.07557 Eigenvalues --- 0.08571 0.09840 0.10850 0.11621 0.12654 Eigenvalues --- 0.13265 0.15347 0.16035 0.20430 0.22092 Eigenvalues --- 0.23119 0.27375 0.27835 0.32017 0.33679 Eigenvalues --- 0.35174 0.37358 0.39245 0.39407 0.39575 Eigenvalues --- 0.41041 0.41087 0.41466 0.42759 0.43579 Eigenvalues --- 0.44396 0.45144 0.56078 0.64461 0.71072 Eigenvalues --- 0.77744 1.40079 1.40911 Eigenvectors required to have negative eigenvalues: R6 R9 D68 R1 D66 1 -0.51017 -0.50380 -0.17769 -0.16503 0.15626 D15 D58 R21 D9 D55 1 0.14504 0.14368 -0.14275 -0.14208 0.13189 RFO step: Lambda0=4.891128648D-04 Lambda=-9.05108933D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.04639880 RMS(Int)= 0.00257018 Iteration 2 RMS(Cart)= 0.00257414 RMS(Int)= 0.00095360 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00095357 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00095357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66791 -0.00565 0.00000 -0.03384 -0.03336 2.63455 R2 2.61266 0.00284 0.00000 0.01175 0.01209 2.62475 R3 2.07947 -0.00155 0.00000 0.00246 0.00246 2.08192 R4 2.63054 -0.00169 0.00000 0.01067 0.01084 2.64138 R5 2.08001 0.00098 0.00000 0.00429 0.00429 2.08430 R6 4.09617 0.00481 0.00000 -0.03461 -0.03390 4.06227 R7 2.81489 0.00161 0.00000 0.00525 0.00463 2.81952 R8 2.08121 -0.00003 0.00000 0.00212 0.00212 2.08333 R9 4.14577 0.00334 0.00000 -0.04923 -0.04970 4.09607 R10 2.82625 -0.00439 0.00000 -0.00641 -0.00640 2.81986 R11 2.08094 0.00046 0.00000 -0.00049 -0.00049 2.08045 R12 2.81361 -0.00145 0.00000 0.00136 0.00135 2.81496 R13 2.65833 0.00190 0.00000 0.00454 0.00476 2.66309 R14 2.30561 0.00038 0.00000 0.00067 0.00067 2.30627 R15 2.64625 0.00240 0.00000 0.00696 0.00709 2.65334 R16 2.06175 0.00187 0.00000 0.00456 0.00456 2.06631 R17 2.82088 -0.00108 0.00000 -0.00520 -0.00533 2.81555 R18 2.06269 0.00014 0.00000 0.00275 0.00275 2.06545 R19 2.66398 -0.00022 0.00000 0.00137 0.00152 2.66549 R20 2.30613 0.00060 0.00000 0.00037 0.00037 2.30651 R21 2.85449 0.00799 0.00000 0.00770 0.00673 2.86122 R22 2.12245 0.00041 0.00000 0.00081 0.00081 2.12326 R23 2.12695 0.00045 0.00000 -0.00075 -0.00075 2.12620 R24 2.12851 0.00032 0.00000 0.00121 0.00121 2.12972 R25 2.12127 0.00038 0.00000 -0.00095 -0.00095 2.12032 A1 2.02494 0.00650 0.00000 0.05981 0.05938 2.08432 A2 2.04644 0.00396 0.00000 0.10598 0.10400 2.15044 A3 2.20644 -0.01056 0.00000 -0.17256 -0.17228 2.03416 A4 2.10189 -0.00437 0.00000 -0.05818 -0.05849 2.04340 A5 2.11694 -0.00255 0.00000 -0.06606 -0.06611 2.05083 A6 2.04924 0.00698 0.00000 0.12919 0.12902 2.17827 A7 1.68945 0.00094 0.00000 0.00894 0.00871 1.69816 A8 2.07745 0.00269 0.00000 0.03741 0.03758 2.11504 A9 2.09605 -0.00132 0.00000 -0.02478 -0.02502 2.07103 A10 1.65626 -0.00190 0.00000 -0.03010 -0.03006 1.62621 A11 1.69173 0.00038 0.00000 0.03319 0.03336 1.72509 A12 2.04907 -0.00116 0.00000 -0.01710 -0.01676 2.03231 A13 1.67411 -0.00129 0.00000 0.00733 0.00761 1.68172 A14 2.08539 -0.00125 0.00000 -0.04268 -0.04328 2.04211 A15 2.10344 0.00212 0.00000 0.01189 0.01145 2.11489 A16 1.66854 0.00215 0.00000 0.03063 0.03099 1.69953 A17 1.68490 -0.00072 0.00000 0.01722 0.01741 1.70231 A18 2.03747 -0.00091 0.00000 0.01112 0.01014 2.04762 A19 1.89414 0.00057 0.00000 0.00529 0.00519 1.89933 A20 2.35895 -0.00103 0.00000 -0.00490 -0.00487 2.35408 A21 2.02986 0.00047 0.00000 -0.00020 -0.00017 2.02969 A22 1.75449 -0.00099 0.00000 0.01626 0.01675 1.77124 A23 1.85341 0.00135 0.00000 0.01197 0.01187 1.86528 A24 1.53752 0.00019 0.00000 -0.00289 -0.00304 1.53449 A25 1.88505 -0.00171 0.00000 -0.01309 -0.01328 1.87177 A26 2.13078 -0.00063 0.00000 -0.00322 -0.00321 2.12757 A27 2.16960 0.00210 0.00000 0.00536 0.00517 2.17477 A28 1.90454 -0.00254 0.00000 -0.01217 -0.01285 1.89169 A29 1.73357 0.00074 0.00000 -0.00442 -0.00413 1.72943 A30 1.51236 0.00021 0.00000 0.03109 0.03147 1.54383 A31 1.85326 0.00189 0.00000 0.01394 0.01422 1.86748 A32 2.21052 0.00050 0.00000 0.01878 0.01831 2.22883 A33 2.12034 -0.00177 0.00000 -0.04390 -0.04382 2.07651 A34 1.90883 -0.00120 0.00000 -0.00753 -0.00782 1.90101 A35 2.35076 0.00026 0.00000 0.00490 0.00502 2.35578 A36 2.02357 0.00095 0.00000 0.00269 0.00282 2.02639 A37 1.88308 0.00049 0.00000 0.00184 0.00194 1.88502 A38 1.97658 -0.00041 0.00000 -0.00294 -0.00537 1.97121 A39 1.91351 0.00116 0.00000 0.00061 0.00129 1.91480 A40 1.88690 -0.00097 0.00000 0.00383 0.00458 1.89148 A41 1.92602 -0.00037 0.00000 -0.00724 -0.00612 1.91990 A42 1.90256 0.00076 0.00000 0.00853 0.00884 1.91140 A43 1.85377 -0.00017 0.00000 -0.00246 -0.00281 1.85096 A44 1.99917 -0.00233 0.00000 -0.01375 -0.01483 1.98435 A45 1.86225 0.00090 0.00000 0.00242 0.00255 1.86480 A46 1.92100 -0.00030 0.00000 0.00172 0.00210 1.92310 A47 1.90724 -0.00045 0.00000 -0.00965 -0.01016 1.89707 A48 1.90837 0.00268 0.00000 0.01828 0.01935 1.92772 A49 1.86033 -0.00046 0.00000 0.00127 0.00115 1.86149 D1 -0.06572 0.00128 0.00000 0.02930 0.02935 -0.03637 D2 -3.01654 0.00016 0.00000 -0.01551 -0.01249 -3.02904 D3 2.97191 -0.00033 0.00000 -0.04721 -0.05384 2.91808 D4 0.02108 -0.00146 0.00000 -0.09203 -0.09567 -0.07459 D5 1.17065 0.00092 0.00000 -0.01755 -0.01799 1.15266 D6 -0.57232 -0.00058 0.00000 -0.04893 -0.04895 -0.62127 D7 2.93667 -0.00026 0.00000 0.01000 0.01024 2.94691 D8 -1.85604 0.00157 0.00000 0.04609 0.04201 -1.81403 D9 2.68417 0.00007 0.00000 0.01471 0.01105 2.69523 D10 -0.09002 0.00039 0.00000 0.07364 0.07025 -0.01977 D11 -1.13052 -0.00041 0.00000 -0.01156 -0.01129 -1.14181 D12 0.60551 -0.00150 0.00000 -0.03339 -0.03327 0.57224 D13 -2.91239 -0.00112 0.00000 -0.05021 -0.04935 -2.96174 D14 1.82752 -0.00029 0.00000 0.01163 0.01129 1.83881 D15 -2.71964 -0.00138 0.00000 -0.01021 -0.01069 -2.73033 D16 0.04565 -0.00100 0.00000 -0.02703 -0.02677 0.01888 D17 -0.94469 0.00187 0.00000 0.03395 0.03401 -0.91068 D18 1.01735 0.00005 0.00000 0.02988 0.03012 1.04747 D19 -3.07925 0.00255 0.00000 0.03654 0.03655 -3.04270 D20 -3.03989 -0.00068 0.00000 -0.00011 -0.00007 -3.03995 D21 -1.07785 -0.00250 0.00000 -0.00418 -0.00395 -1.08181 D22 1.10873 0.00001 0.00000 0.00248 0.00248 1.11121 D23 1.17670 0.00079 0.00000 0.01748 0.01777 1.19447 D24 3.13873 -0.00103 0.00000 0.01341 0.01388 -3.13057 D25 -0.95787 0.00148 0.00000 0.02007 0.02031 -0.93756 D26 -0.47244 -0.00005 0.00000 0.06300 0.06422 -0.40823 D27 -2.63184 -0.00014 0.00000 0.07407 0.07501 -2.55683 D28 1.63761 -0.00003 0.00000 0.07455 0.07513 1.71273 D29 1.28283 0.00045 0.00000 0.06302 0.06303 1.34586 D30 -0.87657 0.00036 0.00000 0.07409 0.07382 -0.80275 D31 -2.89031 0.00047 0.00000 0.07458 0.07394 -2.81637 D32 3.03542 -0.00035 0.00000 0.08144 0.08207 3.11749 D33 0.87602 -0.00045 0.00000 0.09250 0.09286 0.96888 D34 -1.13772 -0.00034 0.00000 0.09299 0.09298 -1.04474 D35 -0.99335 0.00166 0.00000 0.03767 0.03711 -0.95624 D36 0.94132 0.00327 0.00000 0.04737 0.04706 0.98838 D37 3.05966 0.00153 0.00000 0.00760 0.00755 3.06720 D38 1.10956 0.00053 0.00000 0.00085 0.00007 1.10963 D39 3.04423 0.00215 0.00000 0.01056 0.01001 3.05424 D40 -1.12062 0.00041 0.00000 -0.02922 -0.02950 -1.15011 D41 -3.11775 -0.00013 0.00000 0.02070 0.02014 -3.09760 D42 -1.18308 0.00149 0.00000 0.03041 0.03009 -1.15299 D43 0.93526 -0.00025 0.00000 -0.00937 -0.00942 0.92584 D44 0.65798 -0.00218 0.00000 0.08090 0.07934 0.73732 D45 -1.45488 -0.00079 0.00000 0.09998 0.09942 -1.35546 D46 2.81643 -0.00058 0.00000 0.09630 0.09559 2.91202 D47 -1.08820 -0.00170 0.00000 0.06276 0.06228 -1.02591 D48 3.08214 -0.00031 0.00000 0.08184 0.08236 -3.11869 D49 1.07026 -0.00010 0.00000 0.07816 0.07853 1.14879 D50 -2.83744 -0.00185 0.00000 0.02487 0.02331 -2.81412 D51 1.33290 -0.00047 0.00000 0.04395 0.04339 1.37629 D52 -0.67898 -0.00026 0.00000 0.04027 0.03956 -0.63941 D53 1.95408 0.00016 0.00000 -0.00392 -0.00393 1.95015 D54 0.01649 -0.00036 0.00000 -0.01967 -0.01957 -0.00309 D55 -2.68169 -0.00039 0.00000 0.00230 0.00238 -2.67931 D56 -1.16188 -0.00044 0.00000 -0.01372 -0.01377 -1.17565 D57 -3.09948 -0.00096 0.00000 -0.02947 -0.02941 -3.12888 D58 0.48553 -0.00099 0.00000 -0.00749 -0.00745 0.47808 D59 0.00089 -0.00049 0.00000 0.01232 0.01231 0.01320 D60 3.12233 -0.00004 0.00000 0.01992 0.01998 -3.14088 D61 -0.04163 0.00283 0.00000 -0.00385 -0.00407 -0.04570 D62 -1.89541 0.00218 0.00000 -0.00015 -0.00039 -1.89580 D63 1.71111 0.00128 0.00000 0.03699 0.03683 1.74794 D64 1.82798 0.00161 0.00000 0.01432 0.01442 1.84239 D65 -0.02580 0.00095 0.00000 0.01802 0.01809 -0.00771 D66 -2.70247 0.00005 0.00000 0.05516 0.05531 -2.64715 D67 -1.76929 0.00075 0.00000 -0.01114 -0.01113 -1.78042 D68 2.66012 0.00009 0.00000 -0.00744 -0.00745 2.65267 D69 -0.01655 -0.00081 0.00000 0.02971 0.02977 0.01322 D70 -1.94786 0.00061 0.00000 -0.00022 0.00020 -1.94767 D71 1.18495 0.00135 0.00000 0.00906 0.00936 1.19431 D72 0.02718 -0.00129 0.00000 -0.01090 -0.01109 0.01609 D73 -3.12319 -0.00054 0.00000 -0.00162 -0.00193 -3.12512 D74 2.73334 0.00022 0.00000 -0.02634 -0.02602 2.70732 D75 -0.41703 0.00097 0.00000 -0.01707 -0.01686 -0.43389 D76 -0.01701 0.00110 0.00000 -0.00113 -0.00100 -0.01801 D77 3.13152 0.00051 0.00000 -0.00848 -0.00824 3.12329 D78 -0.12161 -0.00048 0.00000 -0.10659 -0.10642 -0.22803 D79 1.96629 -0.00119 0.00000 -0.11958 -0.11992 1.84637 D80 -2.28680 -0.00049 0.00000 -0.11321 -0.11345 -2.40025 D81 2.03092 0.00046 0.00000 -0.11341 -0.11318 1.91774 D82 -2.16437 -0.00025 0.00000 -0.12640 -0.12667 -2.29104 D83 -0.13428 0.00045 0.00000 -0.12002 -0.12020 -0.25448 D84 -2.22278 0.00049 0.00000 -0.11551 -0.11492 -2.33770 D85 -0.13488 -0.00022 0.00000 -0.12850 -0.12841 -0.26330 D86 1.89521 0.00048 0.00000 -0.12212 -0.12195 1.77326 Item Value Threshold Converged? Maximum Force 0.010559 0.000450 NO RMS Force 0.001945 0.000300 NO Maximum Displacement 0.219506 0.001800 NO RMS Displacement 0.046635 0.001200 NO Predicted change in Energy=-5.162070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438596 1.335197 0.692926 2 6 0 -0.192514 1.364724 -0.679008 3 6 0 -0.706126 0.311047 -1.440384 4 6 0 -1.204304 0.306671 1.226810 5 1 0 0.079814 1.988087 1.413162 6 1 0 0.506788 2.130468 -1.054699 7 6 0 1.863218 -0.691239 -0.726910 8 6 0 0.491750 -1.254559 -0.583048 9 6 0 0.197290 -1.287846 0.789412 10 6 0 1.390943 -0.754606 1.504061 11 8 0 2.368567 -0.392034 0.554137 12 8 0 1.686713 -0.574845 2.674511 13 8 0 2.594590 -0.435502 -1.669850 14 6 0 -1.989173 -0.355049 -1.071263 15 6 0 -2.335065 -0.198545 0.394459 16 1 0 -1.941584 -1.444812 -1.340684 17 1 0 -2.811308 0.085406 -1.700569 18 1 0 -3.171363 0.550828 0.490232 19 1 0 -2.720841 -1.166037 0.811690 20 1 0 -0.386528 0.212924 -2.490921 21 1 0 -0.469305 -1.977486 1.313502 22 1 0 0.065065 -1.933566 -1.326359 23 1 0 -1.267668 0.148858 2.314522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394142 0.000000 3 C 2.381484 1.397758 0.000000 4 C 1.388959 2.403193 2.713323 0.000000 5 H 1.101705 2.199982 3.401895 2.123875 0.000000 6 H 2.140186 1.102964 2.220407 3.385166 2.508569 7 C 3.379456 2.907802 2.848710 3.771278 3.865130 8 C 3.033230 2.708887 2.149663 2.930806 3.830052 9 C 2.700744 3.056851 2.888704 2.167549 3.336856 10 C 2.893515 3.429969 3.768695 2.817532 3.041330 11 O 3.298901 3.341554 3.731779 3.702173 3.411934 12 O 3.477338 4.305754 4.841781 3.351252 3.277461 13 O 4.233001 3.462735 3.391860 4.834569 4.658631 14 C 2.893714 2.517830 1.492026 2.516949 3.992914 15 C 2.457243 2.861236 2.505948 1.492204 3.413321 16 H 3.758057 3.374989 2.149264 3.194260 4.842986 17 H 3.594517 3.088417 2.133167 3.346784 4.655545 18 H 2.850322 3.301982 3.140408 2.114587 3.672555 19 H 3.388055 3.875483 3.363434 2.154316 4.260743 20 H 3.376253 2.155763 1.102452 3.807764 4.313994 21 H 3.370449 3.900908 3.588503 2.401066 4.004652 22 H 3.875048 3.371073 2.376136 3.626104 4.783781 23 H 2.173553 3.405218 3.800125 1.100926 2.451718 6 7 8 9 10 6 H 0.000000 7 C 3.147916 0.000000 8 C 3.417760 1.489614 0.000000 9 C 3.896333 2.330341 1.404088 0.000000 10 C 3.956341 2.281291 2.326913 1.489924 0.000000 11 O 3.523860 1.409249 2.357877 2.360567 1.410519 12 O 4.755833 3.407985 3.535765 2.506062 1.220552 13 O 3.364748 1.220427 2.504781 3.538574 3.409443 14 C 3.522483 3.882334 2.683738 3.018749 4.268152 15 C 3.949745 4.373305 3.171998 2.784850 3.927284 16 H 4.342687 3.926972 2.555646 3.022703 4.435616 17 H 3.950846 4.837600 3.735579 4.139745 5.351091 18 H 4.290788 5.326459 4.222529 3.849423 4.852488 19 H 4.976739 4.858633 3.503409 2.920757 4.189918 20 H 2.556897 2.998433 2.562197 3.654277 4.478325 21 H 4.841117 3.355350 2.245696 1.092987 2.234338 22 H 4.096985 2.266290 1.093445 2.216061 3.340535 23 H 4.292682 4.445055 3.668929 2.556596 2.922551 11 12 13 14 15 11 O 0.000000 12 O 2.234799 0.000000 13 O 2.235865 4.440397 0.000000 14 C 4.651149 5.252739 4.623382 0.000000 15 C 4.710318 4.638420 5.349675 1.514093 0.000000 16 H 4.824530 5.481165 4.658748 1.123581 2.172264 17 H 5.669458 6.309472 5.431024 1.125136 2.167158 18 H 5.619955 5.444181 6.235785 2.157882 1.126999 19 H 5.154366 4.821425 5.911474 2.176822 1.122027 20 H 4.150771 5.621440 3.159380 2.215060 3.505926 21 H 3.338235 2.910010 4.545938 3.260277 2.736848 22 H 3.349435 4.525796 2.959845 2.603206 3.425221 23 H 4.075993 3.062957 5.579761 3.498290 2.224111 16 17 18 19 20 16 H 0.000000 17 H 1.796525 0.000000 18 H 2.974422 2.268450 0.000000 19 H 2.306008 2.808156 1.803865 0.000000 20 H 2.547416 2.553522 4.093502 4.272913 0.000000 21 H 3.081567 4.338793 3.790945 2.445339 4.390715 22 H 2.065364 3.534091 4.466171 3.594667 2.483457 23 H 4.044067 4.302069 2.667146 2.469648 4.885979 21 22 23 21 H 0.000000 22 H 2.693761 0.000000 23 H 2.482089 4.400986 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 -0.847252 -0.655000 1.431162 2 6 0 -0.860788 0.739072 1.428081 3 6 0 -1.300814 1.368523 0.260222 4 6 0 -1.303318 -1.344249 0.314852 5 1 0 -0.336573 -1.251795 2.203689 6 1 0 -0.392427 1.254894 2.283122 7 6 0 1.494182 1.124738 -0.233452 8 6 0 0.297469 0.715779 -1.020586 9 6 0 0.265025 -0.687904 -1.029686 10 6 0 1.449303 -1.155998 -0.256222 11 8 0 2.157558 -0.032981 0.219982 12 8 0 1.912142 -2.246702 0.036850 13 8 0 1.985226 2.192715 0.094792 14 6 0 -2.352850 0.752557 -0.599981 15 6 0 -2.453041 -0.748220 -0.426470 16 1 0 -2.155602 1.002552 -1.677493 17 1 0 -3.341018 1.227041 -0.346367 18 1 0 -3.381459 -0.981924 0.168129 19 1 0 -2.573955 -1.250790 -1.422336 20 1 0 -1.162287 2.457843 0.162285 21 1 0 -0.159049 -1.341756 -1.796015 22 1 0 -0.123904 1.351764 -1.803906 23 1 0 -1.140637 -2.427871 0.208382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2609065 0.8572466 0.6506353 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 468.7418011179 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004968 0.000419 -0.001235 Ang= 0.59 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) = -0.488109996363E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9990 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 0.004920452 0.003853794 0.011655783 2 6 -0.003354160 -0.000339326 0.004722371 3 6 0.005528872 0.006399988 -0.003394505 4 6 -0.005767474 -0.005839099 -0.005700623 5 1 0.003052346 0.004310440 -0.005054686 6 1 -0.001363095 -0.004883483 -0.005416272 7 6 -0.001353189 0.001451059 0.000484456 8 6 -0.001613401 -0.001377356 -0.003882578 9 6 0.000303126 0.001173990 0.009347716 10 6 0.001076383 0.002018108 -0.001515237 11 8 0.000037014 -0.001018089 0.000039010 12 8 -0.000163801 -0.000378939 -0.000005163 13 8 0.000118230 -0.000970163 0.000326799 14 6 0.002223367 0.000825119 -0.003992022 15 6 -0.003447598 -0.003353777 0.007487245 16 1 -0.001322542 0.000001163 -0.000565383 17 1 0.000121221 0.000958913 0.000235969 18 1 -0.000575045 -0.000355636 0.000868559 19 1 0.000449496 -0.000442732 -0.000791756 20 1 -0.000478971 -0.001359891 -0.000426332 21 1 -0.001685439 -0.000333908 -0.002516236 22 1 0.003476504 -0.000632170 -0.001792062 23 1 -0.000182295 0.000291994 -0.000115053 ------------------------------------------------------------------- Cartesian Forces: Max 0.011655783 RMS 0.003309622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010147782 RMS 0.001825798 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05931 -0.00508 0.00437 0.00810 0.00949 Eigenvalues --- 0.01038 0.01321 0.01434 0.01469 0.01632 Eigenvalues --- 0.02098 0.02238 0.02398 0.02605 0.02827 Eigenvalues --- 0.03866 0.03989 0.04083 0.04591 0.04658 Eigenvalues --- 0.04943 0.05151 0.05248 0.05307 0.06152 Eigenvalues --- 0.06517 0.06940 0.07237 0.07520 0.08561 Eigenvalues --- 0.09450 0.10157 0.10985 0.11590 0.12744 Eigenvalues --- 0.13304 0.15405 0.16040 0.20425 0.22200 Eigenvalues --- 0.23102 0.27302 0.27963 0.31974 0.33709 Eigenvalues --- 0.35198 0.37370 0.39247 0.39407 0.39584 Eigenvalues --- 0.41051 0.41086 0.41536 0.42812 0.43578 Eigenvalues --- 0.44399 0.45164 0.56120 0.64510 0.71313 Eigenvalues --- 0.77850 1.40080 1.40911 Eigenvectors required to have negative eigenvalues: R6 R9 D68 R1 D66 1 -0.50880 -0.50794 -0.18061 -0.16351 0.15930 D15 D58 R21 D9 D55 1 0.14585 0.14194 -0.14156 -0.13871 0.13137 RFO step: Lambda0=1.644373190D-05 Lambda=-5.45635924D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.942 Iteration 1 RMS(Cart)= 0.05652864 RMS(Int)= 0.00265368 Iteration 2 RMS(Cart)= 0.00287579 RMS(Int)= 0.00083927 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00083926 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63455 0.00299 0.00000 0.01118 0.01128 2.64583 R2 2.62475 0.00889 0.00000 0.02371 0.02391 2.64866 R3 2.08192 0.00069 0.00000 -0.00448 -0.00448 2.07745 R4 2.64138 -0.00422 0.00000 -0.00793 -0.00805 2.63333 R5 2.08430 -0.00241 0.00000 -0.01064 -0.01064 2.07366 R6 4.06227 0.00071 0.00000 -0.02027 -0.02037 4.04191 R7 2.81952 0.00098 0.00000 0.00911 0.00888 2.82840 R8 2.08333 0.00039 0.00000 0.00161 0.00161 2.08495 R9 4.09607 -0.00071 0.00000 -0.03674 -0.03652 4.05955 R10 2.81986 0.00115 0.00000 -0.01358 -0.01364 2.80622 R11 2.08045 -0.00015 0.00000 0.00334 0.00334 2.08378 R12 2.81496 -0.00105 0.00000 0.00187 0.00180 2.81676 R13 2.66309 0.00004 0.00000 0.00355 0.00384 2.66693 R14 2.30627 -0.00038 0.00000 0.00038 0.00038 2.30665 R15 2.65334 0.00467 0.00000 0.00529 0.00516 2.65850 R16 2.06631 0.00025 0.00000 0.00543 0.00543 2.07175 R17 2.81555 0.00026 0.00000 -0.00289 -0.00299 2.81255 R18 2.06545 0.00003 0.00000 0.00028 0.00028 2.06573 R19 2.66549 -0.00023 0.00000 -0.00153 -0.00129 2.66420 R20 2.30651 -0.00010 0.00000 0.00056 0.00056 2.30707 R21 2.86122 0.00600 0.00000 0.03135 0.03112 2.89234 R22 2.12326 0.00008 0.00000 0.00063 0.00063 2.12389 R23 2.12620 0.00015 0.00000 -0.00296 -0.00296 2.12324 R24 2.12972 0.00026 0.00000 0.00228 0.00228 2.13200 R25 2.12032 -0.00007 0.00000 -0.00319 -0.00319 2.11714 A1 2.08432 -0.00551 0.00000 -0.04870 -0.04901 2.03530 A2 2.15044 -0.00462 0.00000 -0.08724 -0.08724 2.06319 A3 2.03416 0.01015 0.00000 0.13881 0.13897 2.17312 A4 2.04340 0.00530 0.00000 0.03581 0.03478 2.07818 A5 2.05083 0.00446 0.00000 0.07645 0.07614 2.12697 A6 2.17827 -0.00981 0.00000 -0.11789 -0.11733 2.06093 A7 1.69816 -0.00039 0.00000 0.01108 0.01123 1.70939 A8 2.11504 -0.00063 0.00000 0.00905 0.00803 2.12307 A9 2.07103 0.00055 0.00000 0.00610 0.00528 2.07631 A10 1.62621 0.00029 0.00000 -0.06985 -0.07034 1.55586 A11 1.72509 0.00011 0.00000 0.05752 0.05712 1.78221 A12 2.03231 0.00006 0.00000 -0.01457 -0.01268 2.01963 A13 1.68172 -0.00053 0.00000 0.00937 0.00882 1.69054 A14 2.04211 0.00178 0.00000 0.03082 0.03018 2.07229 A15 2.11489 -0.00070 0.00000 -0.03017 -0.03017 2.08472 A16 1.69953 0.00039 0.00000 0.00763 0.00757 1.70710 A17 1.70231 -0.00026 0.00000 0.01272 0.01294 1.71526 A18 2.04762 -0.00090 0.00000 -0.01297 -0.01262 2.03499 A19 1.89933 0.00043 0.00000 0.00219 0.00186 1.90119 A20 2.35408 -0.00024 0.00000 0.00128 0.00122 2.35529 A21 2.02969 -0.00018 0.00000 -0.00306 -0.00311 2.02658 A22 1.77124 0.00031 0.00000 -0.01528 -0.01483 1.75642 A23 1.86528 -0.00084 0.00000 0.00702 0.00600 1.87128 A24 1.53449 0.00079 0.00000 0.06808 0.06636 1.60085 A25 1.87177 -0.00044 0.00000 -0.00641 -0.00618 1.86559 A26 2.12757 -0.00100 0.00000 -0.08475 -0.08380 2.04377 A27 2.17477 0.00128 0.00000 0.05605 0.05254 2.22731 A28 1.89169 0.00094 0.00000 -0.00575 -0.00560 1.88609 A29 1.72943 0.00012 0.00000 -0.00526 -0.00478 1.72465 A30 1.54383 -0.00040 0.00000 0.02393 0.02385 1.56767 A31 1.86748 -0.00087 0.00000 0.00533 0.00543 1.87291 A32 2.22883 -0.00105 0.00000 -0.03866 -0.03898 2.18985 A33 2.07651 0.00172 0.00000 0.02737 0.02726 2.10377 A34 1.90101 0.00019 0.00000 -0.00159 -0.00183 1.89918 A35 2.35578 -0.00042 0.00000 -0.00399 -0.00389 2.35189 A36 2.02639 0.00023 0.00000 0.00557 0.00568 2.03207 A37 1.88502 0.00069 0.00000 0.00036 0.00056 1.88558 A38 1.97121 0.00100 0.00000 -0.00358 -0.00682 1.96439 A39 1.91480 -0.00005 0.00000 -0.00349 -0.00295 1.91185 A40 1.89148 -0.00030 0.00000 0.02002 0.02132 1.91280 A41 1.91990 -0.00047 0.00000 -0.01108 -0.00959 1.91031 A42 1.91140 -0.00030 0.00000 -0.00203 -0.00169 1.90971 A43 1.85096 0.00005 0.00000 0.00092 0.00040 1.85136 A44 1.98435 -0.00160 0.00000 -0.02553 -0.02763 1.95671 A45 1.86480 -0.00029 0.00000 -0.00719 -0.00700 1.85780 A46 1.92310 0.00141 0.00000 0.02065 0.02167 1.94477 A47 1.89707 0.00078 0.00000 0.00695 0.00687 1.90394 A48 1.92772 0.00005 0.00000 0.00387 0.00502 1.93274 A49 1.86149 -0.00029 0.00000 0.00235 0.00203 1.86352 D1 -0.03637 -0.00069 0.00000 -0.05001 -0.05023 -0.08660 D2 -3.02904 0.00053 0.00000 -0.00035 0.00234 -3.02669 D3 2.91808 0.00045 0.00000 -0.01661 -0.01849 2.89958 D4 -0.07459 0.00167 0.00000 0.03305 0.03408 -0.04051 D5 1.15266 0.00055 0.00000 0.03467 0.03446 1.18711 D6 -0.62127 0.00001 0.00000 0.01412 0.01369 -0.60759 D7 2.94691 -0.00028 0.00000 0.04834 0.04763 2.99454 D8 -1.81403 0.00091 0.00000 0.02586 0.02584 -1.78819 D9 2.69523 0.00037 0.00000 0.00531 0.00507 2.70029 D10 -0.01977 0.00009 0.00000 0.03953 0.03901 0.01924 D11 -1.14181 0.00018 0.00000 0.04503 0.04561 -1.09620 D12 0.57224 0.00014 0.00000 -0.02907 -0.02934 0.54290 D13 -2.96174 0.00013 0.00000 -0.03062 -0.03032 -2.99205 D14 1.83881 0.00035 0.00000 0.01106 0.01272 1.85153 D15 -2.73033 0.00031 0.00000 -0.06304 -0.06223 -2.79256 D16 0.01888 0.00030 0.00000 -0.06459 -0.06321 -0.04433 D17 -0.91068 0.00018 0.00000 -0.01012 -0.01006 -0.92073 D18 1.04747 -0.00047 0.00000 -0.02104 -0.02090 1.02657 D19 -3.04270 0.00101 0.00000 0.06318 0.06261 -2.98009 D20 -3.03995 0.00082 0.00000 -0.00798 -0.00744 -3.04739 D21 -1.08181 0.00018 0.00000 -0.01890 -0.01829 -1.10009 D22 1.11121 0.00165 0.00000 0.06531 0.06523 1.17644 D23 1.19447 0.00068 0.00000 0.01293 0.01422 1.20869 D24 -3.13057 0.00004 0.00000 0.00201 0.00338 -3.12720 D25 -0.93756 0.00152 0.00000 0.08622 0.08689 -0.85067 D26 -0.40823 -0.00014 0.00000 0.12367 0.12463 -0.28360 D27 -2.55683 -0.00020 0.00000 0.14311 0.14380 -2.41303 D28 1.71273 -0.00008 0.00000 0.13280 0.13300 1.84573 D29 1.34586 -0.00053 0.00000 0.09456 0.09503 1.44089 D30 -0.80275 -0.00059 0.00000 0.11400 0.11421 -0.68854 D31 -2.81637 -0.00047 0.00000 0.10369 0.10340 -2.71296 D32 3.11749 -0.00024 0.00000 0.12090 0.12190 -3.04380 D33 0.96888 -0.00030 0.00000 0.14034 0.14108 1.10996 D34 -1.04474 -0.00018 0.00000 0.13003 0.13027 -0.91447 D35 -0.95624 -0.00104 0.00000 -0.02465 -0.02520 -0.98144 D36 0.98838 -0.00166 0.00000 -0.02275 -0.02292 0.96545 D37 3.06720 0.00003 0.00000 0.00873 0.00852 3.07572 D38 1.10963 0.00076 0.00000 0.01046 0.00938 1.11902 D39 3.05424 0.00014 0.00000 0.01235 0.01166 3.06591 D40 -1.15011 0.00183 0.00000 0.04383 0.04311 -1.10700 D41 -3.09760 -0.00014 0.00000 0.00158 0.00102 -3.09658 D42 -1.15299 -0.00076 0.00000 0.00347 0.00330 -1.14969 D43 0.92584 0.00093 0.00000 0.03495 0.03475 0.96058 D44 0.73732 -0.00059 0.00000 0.08410 0.08342 0.82074 D45 -1.35546 -0.00041 0.00000 0.09570 0.09566 -1.25979 D46 2.91202 -0.00062 0.00000 0.08634 0.08604 2.99807 D47 -1.02591 -0.00061 0.00000 0.06209 0.06152 -0.96439 D48 -3.11869 -0.00042 0.00000 0.07368 0.07376 -3.04493 D49 1.14879 -0.00064 0.00000 0.06433 0.06414 1.21294 D50 -2.81412 -0.00030 0.00000 0.04638 0.04565 -2.76847 D51 1.37629 -0.00012 0.00000 0.05797 0.05789 1.43418 D52 -0.63941 -0.00033 0.00000 0.04861 0.04827 -0.59114 D53 1.95015 -0.00064 0.00000 0.00432 0.00394 1.95409 D54 -0.00309 0.00031 0.00000 0.00515 0.00549 0.00240 D55 -2.67931 0.00024 0.00000 0.05491 0.05182 -2.62749 D56 -1.17565 -0.00112 0.00000 -0.03049 -0.03010 -1.20575 D57 -3.12888 -0.00017 0.00000 -0.02965 -0.02856 3.12575 D58 0.47808 -0.00024 0.00000 0.02010 0.01778 0.49585 D59 0.01320 -0.00034 0.00000 0.00022 -0.00016 0.01304 D60 -3.14088 0.00004 0.00000 0.02776 0.02670 -3.11417 D61 -0.04570 0.00021 0.00000 0.00284 0.00311 -0.04259 D62 -1.89580 0.00006 0.00000 0.00887 0.00850 -1.88730 D63 1.74794 -0.00006 0.00000 0.01058 0.01066 1.75860 D64 1.84239 0.00001 0.00000 -0.01412 -0.01368 1.82872 D65 -0.00771 -0.00014 0.00000 -0.00809 -0.00828 -0.01599 D66 -2.64715 -0.00025 0.00000 -0.00638 -0.00612 -2.65328 D67 -1.78042 -0.00071 0.00000 -0.11359 -0.11517 -1.89559 D68 2.65267 -0.00086 0.00000 -0.10757 -0.10978 2.54289 D69 0.01322 -0.00097 0.00000 -0.10586 -0.10762 -0.09440 D70 -1.94767 -0.00089 0.00000 0.01526 0.01487 -1.93280 D71 1.19431 -0.00021 0.00000 0.02481 0.02482 1.21913 D72 0.01609 -0.00008 0.00000 0.00851 0.00849 0.02458 D73 -3.12512 0.00060 0.00000 0.01806 0.01844 -3.10668 D74 2.70732 -0.00082 0.00000 -0.01477 -0.01565 2.69167 D75 -0.43389 -0.00015 0.00000 -0.00522 -0.00570 -0.43959 D76 -0.01801 0.00025 0.00000 -0.00521 -0.00495 -0.02296 D77 3.12329 -0.00028 0.00000 -0.01274 -0.01285 3.11044 D78 -0.22803 0.00097 0.00000 -0.12664 -0.12595 -0.35398 D79 1.84637 0.00014 0.00000 -0.14697 -0.14714 1.69924 D80 -2.40025 0.00027 0.00000 -0.13785 -0.13769 -2.53795 D81 1.91774 0.00127 0.00000 -0.14190 -0.14142 1.77632 D82 -2.29104 0.00044 0.00000 -0.16223 -0.16261 -2.45365 D83 -0.25448 0.00057 0.00000 -0.15312 -0.15316 -0.40765 D84 -2.33770 0.00089 0.00000 -0.14833 -0.14736 -2.48506 D85 -0.26330 0.00006 0.00000 -0.16866 -0.16855 -0.43184 D86 1.77326 0.00019 0.00000 -0.15955 -0.15910 1.61416 Item Value Threshold Converged? Maximum Force 0.010148 0.000450 NO RMS Force 0.001826 0.000300 NO Maximum Displacement 0.313695 0.001800 NO RMS Displacement 0.056582 0.001200 NO Predicted change in Energy=-3.957702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410810 1.346655 0.741053 2 6 0 -0.211220 1.386729 -0.644180 3 6 0 -0.708124 0.348872 -1.430164 4 6 0 -1.201966 0.298721 1.231382 5 1 0 0.173374 2.033121 1.370367 6 1 0 0.476951 2.103475 -1.109839 7 6 0 1.831076 -0.667365 -0.727937 8 6 0 0.460096 -1.237650 -0.597673 9 6 0 0.168894 -1.291780 0.777611 10 6 0 1.362414 -0.778256 1.503530 11 8 0 2.337468 -0.393748 0.560631 12 8 0 1.658588 -0.637825 2.679553 13 8 0 2.575152 -0.415656 -1.662244 14 6 0 -1.949493 -0.397130 -1.052439 15 6 0 -2.343571 -0.178437 0.410259 16 1 0 -1.799815 -1.495197 -1.239603 17 1 0 -2.796846 -0.080594 -1.718932 18 1 0 -3.133251 0.625576 0.463350 19 1 0 -2.798162 -1.107058 0.841735 20 1 0 -0.429829 0.306146 -2.496940 21 1 0 -0.506949 -2.005951 1.255250 22 1 0 0.132295 -1.933398 -1.378954 23 1 0 -1.275909 0.138834 2.319911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400112 0.000000 3 C 2.407935 1.393496 0.000000 4 C 1.401612 2.383919 2.707438 0.000000 5 H 1.099337 2.150380 3.384776 2.217886 0.000000 6 H 2.187852 1.097334 2.141412 3.399590 2.499706 7 C 3.352650 2.897808 2.823721 3.737859 3.800457 8 C 3.037975 2.709279 2.138885 2.910038 3.827966 9 C 2.701617 3.056205 2.887070 2.148222 3.377328 10 C 2.870704 3.431639 3.763523 2.794636 3.055387 11 O 3.258003 3.334289 3.713541 3.668380 3.350920 12 O 3.460976 4.317662 4.844035 3.340223 3.324723 13 O 4.218714 3.471155 3.379093 4.811447 4.578402 14 C 2.936826 2.523970 1.496727 2.501769 4.035180 15 C 2.484128 2.847544 2.517916 1.484986 3.485370 16 H 3.732084 3.344198 2.151440 3.111484 4.811906 17 H 3.712375 3.161264 2.151879 3.375185 4.778468 18 H 2.829975 3.216247 3.089208 2.103942 3.706431 19 H 3.424951 3.888339 3.413139 2.162378 4.355479 20 H 3.401120 2.155961 1.103306 3.807444 4.278125 21 H 3.393170 3.899432 3.577305 2.407307 4.097583 22 H 3.943113 3.417768 2.432629 3.684624 4.826357 23 H 2.167953 3.387719 3.798626 1.102691 2.567173 6 7 8 9 10 6 H 0.000000 7 C 3.107581 0.000000 8 C 3.380194 1.490564 0.000000 9 C 3.896809 2.327964 1.406816 0.000000 10 C 3.989752 2.282845 2.332439 1.488340 0.000000 11 O 3.533853 1.411279 2.361857 2.357171 1.409835 12 O 4.823949 3.411981 3.540676 2.502845 1.220849 13 O 3.324698 1.220629 2.506481 3.537027 3.409448 14 C 3.484818 3.804081 2.592181 2.938885 4.200829 15 C 3.933594 4.354563 3.162025 2.772537 3.910160 16 H 4.260393 3.759053 2.363388 2.826012 4.247173 17 H 3.982323 4.769070 3.633685 4.061442 5.307583 18 H 4.206266 5.266442 4.184438 3.831342 4.823249 19 H 4.984228 4.907855 3.564434 2.973492 4.225692 20 H 2.444727 3.031302 2.604321 3.692495 4.515731 21 H 4.842426 3.345326 2.226833 1.093135 2.250199 22 H 4.060487 2.216421 1.096321 2.250285 3.340098 23 H 4.323832 4.426363 3.663429 2.552020 2.910032 11 12 13 14 15 11 O 0.000000 12 O 2.238366 0.000000 13 O 2.235654 4.443045 0.000000 14 C 4.580398 5.196533 4.565591 0.000000 15 C 4.688400 4.623636 5.342787 1.530559 0.000000 16 H 4.644475 5.296737 4.525967 1.123915 2.179810 17 H 5.626336 6.285544 5.382735 1.123572 2.179102 18 H 5.565722 5.428579 6.179659 2.178263 1.128207 19 H 5.192545 4.843591 5.968287 2.193657 1.120340 20 H 4.182885 5.661153 3.201192 2.211461 3.514119 21 H 3.342515 2.930863 4.532125 3.161434 2.725251 22 H 3.315917 4.525435 2.889869 2.607791 3.522937 23 H 4.054036 3.056766 5.567377 3.480477 2.210731 16 17 18 19 20 16 H 0.000000 17 H 1.795808 0.000000 18 H 3.029155 2.318232 0.000000 19 H 2.340793 2.758739 1.804849 0.000000 20 H 2.588937 2.521434 4.021672 4.330461 0.000000 21 H 2.855987 4.218576 3.801250 2.495728 4.408023 22 H 1.986074 3.482576 4.539408 3.768537 2.565431 23 H 3.951541 4.321302 2.670853 2.460590 4.893455 21 22 23 21 H 0.000000 22 H 2.711628 0.000000 23 H 2.514936 4.467526 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 -0.813470 -0.665009 1.458042 2 6 0 -0.872590 0.733680 1.435963 3 6 0 -1.297083 1.375176 0.274016 4 6 0 -1.295159 -1.331815 0.323202 5 1 0 -0.266471 -1.149150 2.279590 6 1 0 -0.424030 1.345075 2.229142 7 6 0 1.470870 1.122063 -0.223749 8 6 0 0.275874 0.718033 -1.017805 9 6 0 0.247344 -0.688467 -1.026481 10 6 0 1.432597 -1.160177 -0.259787 11 8 0 2.136376 -0.038798 0.224814 12 8 0 1.900049 -2.254538 0.012855 13 8 0 1.977841 2.187154 0.090092 14 6 0 -2.290247 0.745970 -0.652223 15 6 0 -2.453860 -0.755642 -0.405235 16 1 0 -1.972973 0.917839 -1.716639 17 1 0 -3.285975 1.253913 -0.538502 18 1 0 -3.358165 -0.925790 0.247553 19 1 0 -2.643055 -1.297626 -1.367327 20 1 0 -1.208435 2.472864 0.206892 21 1 0 -0.187671 -1.309235 -1.814106 22 1 0 -0.048460 1.398817 -1.813582 23 1 0 -1.144550 -2.420123 0.229228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2536790 0.8678310 0.6584260 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 469.4100712585 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001930 0.000025 0.000768 Ang= 0.24 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) = -0.470462040541E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9990 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 -0.000984752 -0.002303084 -0.013635007 2 6 0.000699334 -0.001888029 0.004130160 3 6 -0.005684711 -0.009046795 0.000994109 4 6 0.009547353 0.003964514 0.007486648 5 1 -0.002935290 -0.002242755 0.004423456 6 1 0.001531631 0.004146168 0.002061080 7 6 0.002749160 0.000664074 0.003217849 8 6 0.011092400 0.002756751 -0.010494625 9 6 -0.006951645 0.001065034 0.007132056 10 6 0.001118401 0.000694924 -0.001705230 11 8 -0.000165450 -0.000198300 0.000129036 12 8 0.000041862 0.000147025 -0.000894674 13 8 -0.000546869 0.000152401 0.000538114 14 6 -0.005210734 0.003633845 0.004413570 15 6 -0.000317375 0.000648221 -0.008696292 16 1 -0.004678084 0.000248318 -0.001168395 17 1 0.000463521 0.001920280 0.000659859 18 1 -0.000727914 -0.001519115 -0.000759557 19 1 0.001800291 -0.000663067 -0.000972722 20 1 0.001053852 -0.002235289 0.000775214 21 1 -0.000477265 0.000073891 0.000231742 22 1 -0.001935058 0.000572539 0.002018607 23 1 0.000517341 -0.000591552 0.000115001 ------------------------------------------------------------------- Cartesian Forces: Max 0.013635007 RMS 0.003995339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007342911 RMS 0.001980731 Search for a saddle point. Step number 14 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05965 -0.00278 0.00511 0.00903 0.00960 Eigenvalues --- 0.01176 0.01328 0.01421 0.01477 0.01654 Eigenvalues --- 0.02132 0.02267 0.02566 0.02678 0.03052 Eigenvalues --- 0.03869 0.04026 0.04165 0.04636 0.04661 Eigenvalues --- 0.05032 0.05237 0.05313 0.05426 0.06169 Eigenvalues --- 0.06619 0.06980 0.07223 0.07550 0.08574 Eigenvalues --- 0.09796 0.10227 0.11117 0.11696 0.12810 Eigenvalues --- 0.13301 0.15545 0.16068 0.20406 0.22260 Eigenvalues --- 0.23165 0.27294 0.27914 0.31961 0.33696 Eigenvalues --- 0.35218 0.37408 0.39248 0.39407 0.39609 Eigenvalues --- 0.41069 0.41090 0.41686 0.42927 0.43570 Eigenvalues --- 0.44400 0.45205 0.56139 0.64573 0.71482 Eigenvalues --- 0.77850 1.40081 1.40915 Eigenvectors required to have negative eigenvalues: R6 R9 D68 R1 D66 1 -0.50879 -0.50842 -0.19833 -0.16074 0.15588 R21 D15 D9 D58 D75 1 -0.13903 0.13761 -0.13598 0.13545 -0.13102 RFO step: Lambda0=3.784680009D-04 Lambda=-6.32723178D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.09066782 RMS(Int)= 0.00372124 Iteration 2 RMS(Cart)= 0.00497810 RMS(Int)= 0.00112035 Iteration 3 RMS(Cart)= 0.00001498 RMS(Int)= 0.00112030 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00112030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64583 -0.00642 0.00000 -0.00523 -0.00518 2.64065 R2 2.64866 -0.00671 0.00000 -0.01850 -0.01841 2.63025 R3 2.07745 -0.00043 0.00000 0.00309 0.00309 2.08053 R4 2.63333 0.00430 0.00000 0.00467 0.00466 2.63799 R5 2.07366 0.00279 0.00000 0.01087 0.01087 2.08453 R6 4.04191 0.00082 0.00000 0.12272 0.12325 4.16516 R7 2.82840 0.00176 0.00000 -0.00207 -0.00275 2.82565 R8 2.08495 -0.00040 0.00000 -0.00270 -0.00270 2.08224 R9 4.05955 -0.00306 0.00000 0.10180 0.10182 4.16137 R10 2.80622 0.00584 0.00000 0.00872 0.00858 2.81479 R11 2.08378 0.00016 0.00000 -0.00284 -0.00284 2.08094 R12 2.81676 0.00169 0.00000 -0.00869 -0.00906 2.80770 R13 2.66693 -0.00053 0.00000 0.00144 0.00182 2.66875 R14 2.30665 -0.00071 0.00000 0.00017 0.00017 2.30683 R15 2.65850 0.00546 0.00000 0.01120 0.01151 2.67001 R16 2.07175 -0.00122 0.00000 -0.00280 -0.00280 2.06895 R17 2.81255 0.00033 0.00000 -0.00027 -0.00026 2.81230 R18 2.06573 0.00035 0.00000 -0.00109 -0.00109 2.06463 R19 2.66420 -0.00028 0.00000 0.00221 0.00282 2.66702 R20 2.30707 -0.00083 0.00000 0.00089 0.00089 2.30796 R21 2.89234 -0.00612 0.00000 0.00050 -0.00045 2.89189 R22 2.12389 -0.00067 0.00000 0.00085 0.00085 2.12474 R23 2.12324 -0.00020 0.00000 -0.00005 -0.00005 2.12319 R24 2.13200 -0.00061 0.00000 0.00124 0.00124 2.13324 R25 2.11714 -0.00056 0.00000 -0.00185 -0.00185 2.11529 A1 2.03530 0.00300 0.00000 0.00985 0.00787 2.04317 A2 2.06319 0.00438 0.00000 0.04152 0.04144 2.10464 A3 2.17312 -0.00734 0.00000 -0.05891 -0.05823 2.11489 A4 2.07818 -0.00057 0.00000 0.00637 0.00451 2.08269 A5 2.12697 -0.00362 0.00000 -0.02942 -0.02855 2.09841 A6 2.06093 0.00436 0.00000 0.02121 0.02203 2.08297 A7 1.70939 -0.00398 0.00000 -0.06991 -0.07005 1.63934 A8 2.12307 -0.00145 0.00000 -0.02754 -0.02545 2.09762 A9 2.07631 0.00091 0.00000 0.02413 0.02212 2.09843 A10 1.55586 0.00677 0.00000 0.12731 0.12640 1.68227 A11 1.78221 -0.00157 0.00000 -0.03322 -0.03184 1.75037 A12 2.01963 0.00011 0.00000 -0.00543 -0.00552 2.01411 A13 1.69054 -0.00161 0.00000 -0.04258 -0.04184 1.64870 A14 2.07229 -0.00283 0.00000 -0.05418 -0.05266 2.01964 A15 2.08472 0.00123 0.00000 0.03985 0.03918 2.12390 A16 1.70710 0.00331 0.00000 0.08375 0.08175 1.78884 A17 1.71526 -0.00083 0.00000 -0.01857 -0.01659 1.69867 A18 2.03499 0.00124 0.00000 0.00473 0.00405 2.03904 A19 1.90119 0.00021 0.00000 -0.00744 -0.00829 1.89290 A20 2.35529 -0.00009 0.00000 0.00412 0.00439 2.35968 A21 2.02658 -0.00012 0.00000 0.00293 0.00323 2.02981 A22 1.75642 0.00290 0.00000 0.05830 0.05976 1.81618 A23 1.87128 -0.00220 0.00000 -0.05714 -0.06041 1.81086 A24 1.60085 -0.00023 0.00000 -0.01451 -0.01585 1.58500 A25 1.86559 -0.00072 0.00000 0.01652 0.01701 1.88260 A26 2.04377 0.00186 0.00000 0.02696 0.02705 2.07082 A27 2.22731 -0.00106 0.00000 -0.02921 -0.03008 2.19723 A28 1.88609 0.00041 0.00000 0.03975 0.03635 1.92244 A29 1.72465 0.00008 0.00000 -0.03585 -0.03342 1.69124 A30 1.56767 -0.00005 0.00000 -0.01472 -0.01353 1.55414 A31 1.87291 -0.00134 0.00000 -0.01934 -0.01977 1.85314 A32 2.18985 0.00031 0.00000 -0.00602 -0.00496 2.18489 A33 2.10377 0.00087 0.00000 0.03219 0.03179 2.13556 A34 1.89918 0.00111 0.00000 0.01057 0.01034 1.90952 A35 2.35189 -0.00017 0.00000 -0.00497 -0.00486 2.34703 A36 2.03207 -0.00094 0.00000 -0.00563 -0.00551 2.02656 A37 1.88558 0.00074 0.00000 -0.00060 -0.00039 1.88519 A38 1.96439 -0.00153 0.00000 -0.00636 -0.00761 1.95678 A39 1.91185 0.00208 0.00000 0.02318 0.02341 1.93526 A40 1.91280 0.00031 0.00000 0.00173 0.00215 1.91495 A41 1.91031 -0.00118 0.00000 -0.02088 -0.02136 1.88896 A42 1.90971 0.00122 0.00000 0.01825 0.01963 1.92934 A43 1.85136 -0.00085 0.00000 -0.01655 -0.01669 1.83467 A44 1.95671 0.00223 0.00000 0.00292 -0.00011 1.95660 A45 1.85780 -0.00078 0.00000 -0.01762 -0.01689 1.84091 A46 1.94477 0.00042 0.00000 0.02572 0.02690 1.97166 A47 1.90394 -0.00043 0.00000 -0.00170 0.00003 1.90397 A48 1.93274 -0.00208 0.00000 -0.00908 -0.00922 1.92352 A49 1.86352 0.00059 0.00000 -0.00132 -0.00168 1.86184 D1 -0.08660 0.00113 0.00000 -0.00078 -0.00012 -0.08672 D2 -3.02669 -0.00035 0.00000 0.00742 0.00853 -3.01816 D3 2.89958 0.00064 0.00000 -0.05663 -0.05831 2.84127 D4 -0.04051 -0.00083 0.00000 -0.04843 -0.04966 -0.09017 D5 1.18711 0.00149 0.00000 0.00669 0.00586 1.19297 D6 -0.60759 -0.00072 0.00000 -0.05250 -0.05240 -0.65999 D7 2.99454 -0.00016 0.00000 -0.03077 -0.03092 2.96362 D8 -1.78819 0.00077 0.00000 0.05599 0.05450 -1.73369 D9 2.70029 -0.00144 0.00000 -0.00320 -0.00375 2.69654 D10 0.01924 -0.00088 0.00000 0.01852 0.01772 0.03696 D11 -1.09620 -0.00344 0.00000 -0.07435 -0.07327 -1.16947 D12 0.54290 0.00184 0.00000 0.02811 0.02817 0.57107 D13 -2.99205 0.00063 0.00000 0.00127 0.00199 -2.99006 D14 1.85153 -0.00292 0.00000 -0.08804 -0.08767 1.76386 D15 -2.79256 0.00236 0.00000 0.01442 0.01377 -2.77880 D16 -0.04433 0.00116 0.00000 -0.01242 -0.01241 -0.05674 D17 -0.92073 0.00195 0.00000 0.09798 0.09704 -0.82369 D18 1.02657 0.00163 0.00000 0.12130 0.11778 1.14435 D19 -2.98009 -0.00029 0.00000 0.06583 0.06447 -2.91562 D20 -3.04739 0.00265 0.00000 0.11096 0.11213 -2.93527 D21 -1.10009 0.00232 0.00000 0.13428 0.13287 -0.96722 D22 1.17644 0.00041 0.00000 0.07881 0.07956 1.25599 D23 1.20869 0.00110 0.00000 0.08998 0.09158 1.30027 D24 -3.12720 0.00078 0.00000 0.11330 0.11233 -3.01487 D25 -0.85067 -0.00114 0.00000 0.05783 0.05901 -0.79166 D26 -0.28360 -0.00202 0.00000 0.01217 0.01172 -0.27188 D27 -2.41303 -0.00095 0.00000 0.02666 0.02767 -2.38536 D28 1.84573 -0.00129 0.00000 0.03241 0.03317 1.87890 D29 1.44089 -0.00262 0.00000 0.00674 0.00337 1.44426 D30 -0.68854 -0.00155 0.00000 0.02123 0.01932 -0.66921 D31 -2.71296 -0.00189 0.00000 0.02698 0.02482 -2.68814 D32 -3.04380 -0.00104 0.00000 0.03170 0.03052 -3.01328 D33 1.10996 0.00004 0.00000 0.04619 0.04648 1.15644 D34 -0.91447 -0.00030 0.00000 0.05195 0.05197 -0.86249 D35 -0.98144 0.00114 0.00000 0.08487 0.08660 -0.89484 D36 0.96545 -0.00017 0.00000 0.06072 0.06098 1.02643 D37 3.07572 0.00071 0.00000 0.08759 0.08859 -3.11887 D38 1.11902 -0.00143 0.00000 0.03754 0.03842 1.15744 D39 3.06591 -0.00274 0.00000 0.01338 0.01280 3.07871 D40 -1.10700 -0.00185 0.00000 0.04026 0.04042 -1.06659 D41 -3.09658 0.00045 0.00000 0.05817 0.05897 -3.03762 D42 -1.14969 -0.00086 0.00000 0.03402 0.03334 -1.11635 D43 0.96058 0.00003 0.00000 0.06089 0.06096 1.02154 D44 0.82074 0.00055 0.00000 0.08959 0.08962 0.91036 D45 -1.25979 0.00030 0.00000 0.10112 0.10015 -1.15964 D46 2.99807 -0.00017 0.00000 0.09955 0.09827 3.09634 D47 -0.96439 0.00121 0.00000 0.10398 0.10750 -0.85689 D48 -3.04493 0.00096 0.00000 0.11551 0.11804 -2.92689 D49 1.21294 0.00049 0.00000 0.11394 0.11615 1.32909 D50 -2.76847 0.00004 0.00000 0.07824 0.07938 -2.68909 D51 1.43418 -0.00021 0.00000 0.08977 0.08992 1.52410 D52 -0.59114 -0.00068 0.00000 0.08820 0.08803 -0.50311 D53 1.95409 -0.00137 0.00000 0.00508 0.00336 1.95745 D54 0.00240 0.00010 0.00000 0.03880 0.03920 0.04160 D55 -2.62749 0.00042 0.00000 0.02681 0.02666 -2.60083 D56 -1.20575 -0.00102 0.00000 -0.02294 -0.02436 -1.23011 D57 3.12575 0.00045 0.00000 0.01078 0.01148 3.13723 D58 0.49585 0.00077 0.00000 -0.00121 -0.00105 0.49480 D59 0.01304 -0.00012 0.00000 -0.02639 -0.02677 -0.01374 D60 -3.11417 -0.00040 0.00000 -0.00435 -0.00503 -3.11920 D61 -0.04259 -0.00239 0.00000 -0.11579 -0.11457 -0.15716 D62 -1.88730 -0.00209 0.00000 -0.08350 -0.08271 -1.97001 D63 1.75860 -0.00196 0.00000 -0.10620 -0.10572 1.65288 D64 1.82872 -0.00033 0.00000 -0.06689 -0.06640 1.76232 D65 -0.01599 -0.00003 0.00000 -0.03461 -0.03454 -0.05052 D66 -2.65328 0.00010 0.00000 -0.05731 -0.05754 -2.71082 D67 -1.89559 0.00046 0.00000 -0.02890 -0.02883 -1.92442 D68 2.54289 0.00076 0.00000 0.00338 0.00303 2.54592 D69 -0.09440 0.00089 0.00000 -0.01932 -0.01997 -0.11438 D70 -1.93280 -0.00012 0.00000 -0.00356 -0.00198 -1.93477 D71 1.21913 -0.00004 0.00000 0.00055 0.00193 1.22106 D72 0.02458 -0.00003 0.00000 0.01966 0.01900 0.04358 D73 -3.10668 0.00005 0.00000 0.02378 0.02291 -3.08377 D74 2.69167 -0.00030 0.00000 0.02883 0.02909 2.72076 D75 -0.43959 -0.00022 0.00000 0.03295 0.03300 -0.40660 D76 -0.02296 0.00007 0.00000 0.00456 0.00510 -0.01787 D77 3.11044 0.00001 0.00000 0.00128 0.00198 3.11241 D78 -0.35398 0.00136 0.00000 -0.06966 -0.06942 -0.42340 D79 1.69924 0.00147 0.00000 -0.09078 -0.09030 1.60894 D80 -2.53795 0.00072 0.00000 -0.09871 -0.09766 -2.63561 D81 1.77632 0.00213 0.00000 -0.05921 -0.05977 1.71654 D82 -2.45365 0.00224 0.00000 -0.08033 -0.08065 -2.53430 D83 -0.40765 0.00149 0.00000 -0.08826 -0.08801 -0.49566 D84 -2.48506 0.00113 0.00000 -0.08055 -0.08101 -2.56606 D85 -0.43184 0.00124 0.00000 -0.10167 -0.10188 -0.53372 D86 1.61416 0.00049 0.00000 -0.10960 -0.10924 1.50492 Item Value Threshold Converged? Maximum Force 0.007343 0.000450 NO RMS Force 0.001981 0.000300 NO Maximum Displacement 0.353747 0.001800 NO RMS Displacement 0.090267 0.001200 NO Predicted change in Energy=-3.782330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414215 1.294633 0.709592 2 6 0 -0.245744 1.318678 -0.677377 3 6 0 -0.774775 0.282251 -1.448516 4 6 0 -1.202872 0.274760 1.234167 5 1 0 0.213175 1.922368 1.361104 6 1 0 0.459754 2.030068 -1.138893 7 6 0 1.933882 -0.583152 -0.692918 8 6 0 0.599396 -1.233095 -0.627861 9 6 0 0.226912 -1.323017 0.732095 10 6 0 1.375089 -0.787309 1.512770 11 8 0 2.376652 -0.338301 0.625579 12 8 0 1.621618 -0.673998 2.703569 13 8 0 2.702761 -0.271367 -1.588337 14 6 0 -2.039773 -0.396196 -1.029795 15 6 0 -2.398487 -0.097618 0.427619 16 1 0 -1.955425 -1.510930 -1.149980 17 1 0 -2.877907 -0.090409 -1.712715 18 1 0 -3.078385 0.802818 0.463455 19 1 0 -2.973168 -0.951722 0.867186 20 1 0 -0.531452 0.208527 -2.520658 21 1 0 -0.471922 -2.053506 1.146455 22 1 0 0.319490 -1.937429 -1.417950 23 1 0 -1.254242 0.082029 2.317139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397370 0.000000 3 C 2.410881 1.395962 0.000000 4 C 1.391869 2.379045 2.716636 0.000000 5 H 1.100972 2.174960 3.399999 2.176216 0.000000 6 H 2.172920 1.103087 2.162127 3.387749 2.514435 7 C 3.317630 2.892744 2.942222 3.780065 3.668442 8 C 3.034073 2.688542 2.204108 2.998157 3.749946 9 C 2.695114 3.031265 2.887096 2.202101 3.305808 10 C 2.860277 3.443694 3.812491 2.802052 2.952185 11 O 3.234574 3.364556 3.823407 3.682284 3.214382 12 O 3.463534 4.346101 4.888448 3.322202 3.244540 13 O 4.177125 3.471567 3.524103 4.849614 4.439563 14 C 2.920069 2.506697 1.495271 2.505216 4.020934 15 C 2.440329 2.803785 2.510105 1.489524 3.431111 16 H 3.701962 3.339617 2.167616 3.072326 4.774506 17 H 3.722324 3.160021 2.152172 3.409283 4.801503 18 H 2.720343 3.097008 3.038625 2.095326 3.590757 19 H 3.408693 3.870301 3.423171 2.184693 4.319390 20 H 3.409968 2.170656 1.101876 3.814958 4.308108 21 H 3.377013 3.840462 3.504477 2.441886 4.040175 22 H 3.938398 3.386764 2.474940 3.774267 4.757360 23 H 2.181803 3.393154 3.801334 1.101187 2.540505 6 7 8 9 10 6 H 0.000000 7 C 3.033293 0.000000 8 C 3.305887 1.485770 0.000000 9 C 3.846816 2.343461 1.412909 0.000000 10 C 3.975773 2.284510 2.320071 1.488203 0.000000 11 O 3.520942 1.412243 2.351682 2.366938 1.411327 12 O 4.840085 3.412021 3.529300 2.500628 1.221319 13 O 3.244948 1.220722 2.504313 3.552492 3.412590 14 C 3.485153 3.992289 2.797706 3.016805 4.275382 15 C 3.892371 4.501196 3.375004 2.913251 3.986616 16 H 4.286244 4.024474 2.622386 2.887926 4.325066 17 H 3.995708 4.943288 3.817627 4.139604 5.383067 18 H 4.073339 5.327375 4.343038 3.939077 4.843861 19 H 4.969948 5.162258 3.882981 3.224379 4.398994 20 H 2.491943 3.169426 2.634344 3.674390 4.571119 21 H 4.771417 3.366471 2.229124 1.092556 2.269117 22 H 3.979772 2.228453 1.094840 2.238027 3.320570 23 H 4.321666 4.434754 3.720021 2.584635 2.883772 11 12 13 14 15 11 O 0.000000 12 O 2.236250 0.000000 13 O 2.238806 4.444260 0.000000 14 C 4.716823 5.236503 4.776943 0.000000 15 C 4.785297 4.655471 5.487896 1.530321 0.000000 16 H 4.826444 5.324053 4.840184 1.124363 2.163926 17 H 5.756689 6.331657 5.584987 1.123546 2.193382 18 H 5.575469 5.411942 6.227790 2.178565 1.128861 19 H 5.390290 4.955955 6.221627 2.185949 1.119362 20 H 4.319132 5.719013 3.399950 2.205310 3.503124 21 H 3.365652 2.951365 4.553430 3.152919 2.837936 22 H 3.311365 4.503190 2.912864 2.844676 3.765425 23 H 4.027586 2.998579 5.570953 3.470984 2.216271 16 17 18 19 20 16 H 0.000000 17 H 1.784804 0.000000 18 H 3.036056 2.360881 0.000000 19 H 2.327546 2.721548 1.803463 0.000000 20 H 2.619731 2.499597 3.967994 4.334240 0.000000 21 H 2.787255 4.221063 3.926668 2.747390 4.309067 22 H 2.330010 3.704284 4.753334 4.127354 2.558358 23 H 3.879445 4.348074 2.698736 2.475018 4.893129 21 22 23 21 H 0.000000 22 H 2.686257 0.000000 23 H 2.557936 4.528326 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 -0.807382 -0.576872 1.427039 2 6 0 -0.877428 0.816119 1.341519 3 6 0 -1.343994 1.406402 0.165683 4 6 0 -1.314442 -1.303560 0.353674 5 1 0 -0.195995 -1.060375 2.204580 6 1 0 -0.388595 1.444690 2.104894 7 6 0 1.559120 1.090661 -0.193352 8 6 0 0.383123 0.742647 -1.032059 9 6 0 0.261607 -0.664963 -1.045438 10 6 0 1.415935 -1.188219 -0.265387 11 8 0 2.166276 -0.106964 0.244239 12 8 0 1.833503 -2.304801 0.000133 13 8 0 2.105210 2.128792 0.144631 14 6 0 -2.389095 0.721800 -0.655853 15 6 0 -2.546745 -0.752128 -0.275638 16 1 0 -2.138674 0.777811 -1.750541 17 1 0 -3.368193 1.262875 -0.551159 18 1 0 -3.353563 -0.846943 0.508188 19 1 0 -2.887992 -1.345572 -1.161271 20 1 0 -1.272660 2.497093 0.026275 21 1 0 -0.225331 -1.247383 -1.831158 22 1 0 0.099352 1.419145 -1.844769 23 1 0 -1.152454 -2.388886 0.261796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2726090 0.8384476 0.6374838 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 467.3521079195 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.008281 -0.001521 0.010399 Ang= 1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.456535573950E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9990 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 0.003973245 -0.004862382 0.004861443 2 6 0.003769233 -0.003454374 -0.012621337 3 6 -0.005996891 0.008008818 0.003110415 4 6 -0.004480541 0.006715537 0.003185302 5 1 -0.001047716 0.001011820 -0.000584981 6 1 -0.000867731 0.000219747 0.001151973 7 6 0.002323051 -0.000540934 0.004679359 8 6 -0.008456175 -0.004453240 0.005217175 9 6 0.007481813 -0.002734076 -0.011475236 10 6 -0.000439690 0.001679588 0.001969902 11 8 -0.001915594 -0.000033473 -0.000636343 12 8 0.000159211 0.000196205 -0.000963903 13 8 -0.001528554 0.000431617 0.001515590 14 6 0.002640787 -0.004354586 0.007584897 15 6 -0.000472009 -0.003462324 -0.008246937 16 1 0.002584403 0.000297612 -0.001644444 17 1 0.000856200 0.003581515 0.001740302 18 1 -0.001499905 -0.001879841 -0.000861413 19 1 0.003005074 -0.001005064 0.000455260 20 1 0.002673139 -0.001605970 0.001182832 21 1 -0.000355285 0.002554220 0.001216997 22 1 -0.004419013 0.004123281 -0.000458466 23 1 0.002012948 -0.000433693 -0.000378388 ------------------------------------------------------------------- Cartesian Forces: Max 0.012621337 RMS 0.003925303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008474048 RMS 0.001955757 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06073 -0.00467 0.00494 0.00925 0.00972 Eigenvalues --- 0.01141 0.01361 0.01481 0.01578 0.01687 Eigenvalues --- 0.02131 0.02269 0.02568 0.02718 0.03343 Eigenvalues --- 0.03910 0.04041 0.04186 0.04624 0.04669 Eigenvalues --- 0.05036 0.05223 0.05324 0.06016 0.06204 Eigenvalues --- 0.06863 0.07094 0.07236 0.07947 0.08744 Eigenvalues --- 0.09891 0.10329 0.10938 0.11747 0.12914 Eigenvalues --- 0.13394 0.15643 0.16016 0.20468 0.22250 Eigenvalues --- 0.23180 0.27192 0.27855 0.32038 0.33776 Eigenvalues --- 0.35216 0.37414 0.39248 0.39408 0.39607 Eigenvalues --- 0.41070 0.41091 0.41624 0.42869 0.43557 Eigenvalues --- 0.44410 0.45226 0.56203 0.64641 0.71655 Eigenvalues --- 0.78005 1.40081 1.40931 Eigenvectors required to have negative eigenvalues: R9 R6 D68 R1 D66 1 -0.51573 -0.50903 -0.19522 -0.16440 0.16042 D15 D75 D58 D9 R21 1 0.13910 -0.13788 0.13735 -0.13591 -0.13392 RFO step: Lambda0=1.304436167D-04 Lambda=-5.93901707D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.09704135 RMS(Int)= 0.00371272 Iteration 2 RMS(Cart)= 0.00583305 RMS(Int)= 0.00105750 Iteration 3 RMS(Cart)= 0.00001629 RMS(Int)= 0.00105745 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64065 0.00567 0.00000 0.01924 0.01928 2.65992 R2 2.63025 0.00049 0.00000 0.00088 0.00120 2.63145 R3 2.08053 -0.00037 0.00000 -0.00051 -0.00051 2.08003 R4 2.63799 -0.00560 0.00000 0.00143 0.00112 2.63911 R5 2.08453 -0.00090 0.00000 -0.00692 -0.00692 2.07762 R6 4.16516 -0.00380 0.00000 -0.17080 -0.17033 3.99483 R7 2.82565 -0.00376 0.00000 -0.00256 -0.00239 2.82326 R8 2.08224 -0.00045 0.00000 0.00100 0.00100 2.08324 R9 4.16137 -0.00142 0.00000 -0.00896 -0.00971 4.15166 R10 2.81479 0.00131 0.00000 0.01629 0.01625 2.83104 R11 2.08094 -0.00039 0.00000 -0.00001 -0.00001 2.08093 R12 2.80770 0.00121 0.00000 0.01834 0.01833 2.82603 R13 2.66875 -0.00279 0.00000 -0.01347 -0.01328 2.65547 R14 2.30683 -0.00196 0.00000 -0.00089 -0.00089 2.30594 R15 2.67001 -0.00847 0.00000 -0.00436 -0.00505 2.66496 R16 2.06895 -0.00119 0.00000 -0.00475 -0.00475 2.06419 R17 2.81230 0.00030 0.00000 -0.00449 -0.00460 2.80770 R18 2.06463 -0.00102 0.00000 -0.00475 -0.00475 2.05988 R19 2.66702 -0.00353 0.00000 -0.00524 -0.00511 2.66191 R20 2.30796 -0.00089 0.00000 -0.00131 -0.00131 2.30665 R21 2.89189 -0.00696 0.00000 -0.03392 -0.03321 2.85867 R22 2.12474 0.00007 0.00000 0.00068 0.00068 2.12542 R23 2.12319 -0.00072 0.00000 0.00012 0.00012 2.12332 R24 2.13324 -0.00062 0.00000 -0.00046 -0.00046 2.13277 R25 2.11529 -0.00060 0.00000 -0.00287 -0.00287 2.11242 A1 2.04317 -0.00053 0.00000 0.00582 0.00544 2.04861 A2 2.10464 -0.00009 0.00000 -0.00591 -0.00627 2.09836 A3 2.11489 0.00079 0.00000 0.00863 0.00833 2.12322 A4 2.08269 -0.00215 0.00000 -0.02469 -0.02612 2.05657 A5 2.09841 0.00000 0.00000 -0.00980 -0.00986 2.08855 A6 2.08297 0.00223 0.00000 0.04351 0.04387 2.12684 A7 1.63934 0.00242 0.00000 0.01694 0.01806 1.65740 A8 2.09762 0.00305 0.00000 0.03742 0.03636 2.13398 A9 2.09843 -0.00217 0.00000 0.00555 0.00522 2.10365 A10 1.68227 -0.00615 0.00000 -0.05711 -0.05844 1.62383 A11 1.75037 0.00059 0.00000 -0.03747 -0.03737 1.71299 A12 2.01411 0.00037 0.00000 -0.01173 -0.01386 2.00025 A13 1.64870 0.00133 0.00000 0.02156 0.02205 1.67075 A14 2.01964 0.00121 0.00000 0.02670 0.02587 2.04551 A15 2.12390 -0.00056 0.00000 0.00557 0.00438 2.12828 A16 1.78884 -0.00477 0.00000 -0.10118 -0.10236 1.68648 A17 1.69867 0.00007 0.00000 -0.01446 -0.01346 1.68521 A18 2.03904 0.00085 0.00000 0.01075 0.00809 2.04713 A19 1.89290 0.00199 0.00000 0.01460 0.01442 1.90732 A20 2.35968 -0.00075 0.00000 -0.01261 -0.01255 2.34713 A21 2.02981 -0.00120 0.00000 -0.00169 -0.00160 2.02822 A22 1.81618 -0.00075 0.00000 0.10831 0.10959 1.92577 A23 1.81086 0.00296 0.00000 0.00642 0.00253 1.81339 A24 1.58500 -0.00255 0.00000 -0.09835 -0.09914 1.48586 A25 1.88260 -0.00239 0.00000 -0.02449 -0.02446 1.85813 A26 2.07082 0.00208 0.00000 0.05317 0.05504 2.12586 A27 2.19723 0.00066 0.00000 -0.02788 -0.02965 2.16758 A28 1.92244 -0.00108 0.00000 -0.01379 -0.01707 1.90537 A29 1.69124 -0.00076 0.00000 -0.03379 -0.03236 1.65888 A30 1.55414 -0.00078 0.00000 0.01216 0.01345 1.56759 A31 1.85314 0.00256 0.00000 0.01758 0.01794 1.87108 A32 2.18489 0.00034 0.00000 -0.00019 -0.00056 2.18433 A33 2.13556 -0.00176 0.00000 -0.00229 -0.00253 2.13304 A34 1.90952 -0.00049 0.00000 -0.00350 -0.00385 1.90567 A35 2.34703 0.00075 0.00000 0.00619 0.00636 2.35339 A36 2.02656 -0.00025 0.00000 -0.00264 -0.00247 2.02409 A37 1.88519 -0.00160 0.00000 -0.00308 -0.00317 1.88202 A38 1.95678 0.00244 0.00000 0.00164 0.00057 1.95735 A39 1.93526 -0.00308 0.00000 -0.02986 -0.03015 1.90511 A40 1.91495 -0.00069 0.00000 0.00159 0.00223 1.91718 A41 1.88896 0.00183 0.00000 0.03866 0.03925 1.92821 A42 1.92934 -0.00230 0.00000 -0.02662 -0.02638 1.90296 A43 1.83467 0.00171 0.00000 0.01532 0.01532 1.84998 A44 1.95660 -0.00061 0.00000 -0.01411 -0.01595 1.94065 A45 1.84091 0.00219 0.00000 0.00986 0.00956 1.85047 A46 1.97166 -0.00167 0.00000 -0.00845 -0.00725 1.96442 A47 1.90397 -0.00191 0.00000 -0.02093 -0.01996 1.88401 A48 1.92352 0.00183 0.00000 0.02946 0.02963 1.95315 A49 1.86184 0.00015 0.00000 0.00294 0.00282 1.86465 D1 -0.08672 0.00029 0.00000 -0.04574 -0.04554 -0.13226 D2 -3.01816 -0.00038 0.00000 -0.09996 -0.09827 -3.11643 D3 2.84127 0.00125 0.00000 -0.00070 -0.00160 2.83968 D4 -0.09017 0.00059 0.00000 -0.05492 -0.05432 -0.14450 D5 1.19297 -0.00112 0.00000 -0.02820 -0.03011 1.16286 D6 -0.65999 0.00331 0.00000 0.06912 0.06906 -0.59092 D7 2.96362 -0.00029 0.00000 -0.03038 -0.03092 2.93270 D8 -1.73369 -0.00198 0.00000 -0.07162 -0.07282 -1.80650 D9 2.69654 0.00245 0.00000 0.02569 0.02636 2.72290 D10 0.03696 -0.00115 0.00000 -0.07381 -0.07362 -0.03666 D11 -1.16947 0.00229 0.00000 0.00994 0.01157 -1.15789 D12 0.57107 -0.00293 0.00000 -0.04029 -0.04015 0.53092 D13 -2.99006 0.00057 0.00000 0.04237 0.04330 -2.94676 D14 1.76386 0.00268 0.00000 0.05729 0.05876 1.82262 D15 -2.77880 -0.00254 0.00000 0.00706 0.00704 -2.77175 D16 -0.05674 0.00096 0.00000 0.08972 0.09049 0.03375 D17 -0.82369 0.00244 0.00000 0.10201 0.10022 -0.72347 D18 1.14435 0.00065 0.00000 0.11772 0.11786 1.26222 D19 -2.91562 0.00114 0.00000 0.05840 0.05978 -2.85584 D20 -2.93527 -0.00017 0.00000 0.06945 0.06907 -2.86619 D21 -0.96722 -0.00196 0.00000 0.08516 0.08671 -0.88051 D22 1.25599 -0.00147 0.00000 0.02584 0.02864 1.28463 D23 1.30027 0.00093 0.00000 0.10486 0.10275 1.40302 D24 -3.01487 -0.00086 0.00000 0.12057 0.12039 -2.89448 D25 -0.79166 -0.00037 0.00000 0.06125 0.06231 -0.72935 D26 -0.27188 0.00212 0.00000 0.09618 0.09675 -0.17513 D27 -2.38536 0.00026 0.00000 0.06654 0.06751 -2.31785 D28 1.87890 0.00037 0.00000 0.06429 0.06503 1.94393 D29 1.44426 0.00185 0.00000 0.08898 0.08778 1.53204 D30 -0.66921 -0.00001 0.00000 0.05934 0.05854 -0.61067 D31 -2.68814 0.00010 0.00000 0.05709 0.05606 -2.63208 D32 -3.01328 -0.00059 0.00000 0.01404 0.01432 -2.99895 D33 1.15644 -0.00245 0.00000 -0.01559 -0.01492 1.14152 D34 -0.86249 -0.00234 0.00000 -0.01784 -0.01740 -0.87989 D35 -0.89484 -0.00065 0.00000 0.12407 0.12296 -0.77187 D36 1.02643 0.00154 0.00000 0.12503 0.12482 1.15125 D37 -3.11887 -0.00038 0.00000 0.12240 0.12209 -2.99678 D38 1.15744 0.00003 0.00000 0.13760 0.13545 1.29288 D39 3.07871 0.00222 0.00000 0.13856 0.13730 -3.06718 D40 -1.06659 0.00029 0.00000 0.13592 0.13457 -0.93202 D41 -3.03762 -0.00036 0.00000 0.11652 0.11650 -2.92112 D42 -1.11635 0.00183 0.00000 0.11748 0.11835 -0.99800 D43 1.02154 -0.00009 0.00000 0.11485 0.11562 1.13716 D44 0.91036 -0.00311 0.00000 -0.00182 -0.00241 0.90795 D45 -1.15964 -0.00183 0.00000 0.02493 0.02423 -1.13541 D46 3.09634 -0.00248 0.00000 0.01976 0.01881 3.11515 D47 -0.85689 -0.00249 0.00000 0.01883 0.02051 -0.83638 D48 -2.92689 -0.00121 0.00000 0.04558 0.04715 -2.87974 D49 1.32909 -0.00186 0.00000 0.04041 0.04173 1.37082 D50 -2.68909 -0.00010 0.00000 0.09092 0.09147 -2.59761 D51 1.52410 0.00118 0.00000 0.11767 0.11811 1.64221 D52 -0.50311 0.00053 0.00000 0.11250 0.11270 -0.39041 D53 1.95745 0.00106 0.00000 0.02781 0.02481 1.98225 D54 0.04160 -0.00102 0.00000 -0.01686 -0.01636 0.02524 D55 -2.60083 -0.00171 0.00000 -0.00701 -0.00560 -2.60642 D56 -1.23011 0.00206 0.00000 0.03658 0.03373 -1.19638 D57 3.13723 -0.00001 0.00000 -0.00809 -0.00744 3.12979 D58 0.49480 -0.00071 0.00000 0.00176 0.00333 0.49813 D59 -0.01374 0.00046 0.00000 0.00619 0.00562 -0.00812 D60 -3.11920 -0.00033 0.00000 -0.00027 -0.00105 -3.12026 D61 -0.15716 0.00150 0.00000 -0.13064 -0.13010 -0.28726 D62 -1.97001 0.00163 0.00000 -0.09484 -0.09466 -2.06467 D63 1.65288 -0.00025 0.00000 -0.12568 -0.12629 1.52659 D64 1.76232 0.00103 0.00000 -0.01619 -0.01595 1.74637 D65 -0.05052 0.00117 0.00000 0.01961 0.01949 -0.03104 D66 -2.71082 -0.00071 0.00000 -0.01123 -0.01215 -2.72297 D67 -1.92442 0.00221 0.00000 0.00271 0.00385 -1.92057 D68 2.54592 0.00234 0.00000 0.03851 0.03928 2.58520 D69 -0.11438 0.00046 0.00000 0.00767 0.00765 -0.10673 D70 -1.93477 -0.00004 0.00000 0.00714 0.00979 -1.92498 D71 1.22106 -0.00024 0.00000 0.00290 0.00507 1.22612 D72 0.04358 -0.00082 0.00000 -0.01558 -0.01613 0.02745 D73 -3.08377 -0.00102 0.00000 -0.01982 -0.02086 -3.10463 D74 2.72076 0.00166 0.00000 0.01466 0.01479 2.73555 D75 -0.40660 0.00146 0.00000 0.01042 0.01006 -0.39654 D76 -0.01787 0.00031 0.00000 0.00588 0.00647 -0.01139 D77 3.11241 0.00048 0.00000 0.00933 0.01029 3.12270 D78 -0.42340 -0.00034 0.00000 -0.07290 -0.07198 -0.49538 D79 1.60894 0.00080 0.00000 -0.08218 -0.08152 1.52742 D80 -2.63561 0.00091 0.00000 -0.07401 -0.07317 -2.70878 D81 1.71654 -0.00136 0.00000 -0.08268 -0.08234 1.63421 D82 -2.53430 -0.00022 0.00000 -0.09196 -0.09188 -2.62617 D83 -0.49566 -0.00011 0.00000 -0.08379 -0.08353 -0.57918 D84 -2.56606 0.00049 0.00000 -0.05683 -0.05652 -2.62259 D85 -0.53372 0.00163 0.00000 -0.06611 -0.06606 -0.59978 D86 1.50492 0.00174 0.00000 -0.05794 -0.05771 1.44720 Item Value Threshold Converged? Maximum Force 0.008474 0.000450 NO RMS Force 0.001956 0.000300 NO Maximum Displacement 0.367391 0.001800 NO RMS Displacement 0.098207 0.001200 NO Predicted change in Energy=-4.320256D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372420 1.348736 0.665751 2 6 0 -0.256348 1.362278 -0.736961 3 6 0 -0.794923 0.286516 -1.446211 4 6 0 -1.155584 0.347229 1.233821 5 1 0 0.264451 2.002679 1.280812 6 1 0 0.371899 2.121992 -1.223666 7 6 0 1.947718 -0.560214 -0.631437 8 6 0 0.568885 -1.136930 -0.682850 9 6 0 0.159807 -1.314511 0.655015 10 6 0 1.291595 -0.892812 1.520312 11 8 0 2.348670 -0.435149 0.709541 12 8 0 1.492022 -0.868413 2.724122 13 8 0 2.766121 -0.224871 -1.472134 14 6 0 -1.984681 -0.474515 -0.959018 15 6 0 -2.356103 -0.104955 0.460091 16 1 0 -1.774771 -1.576756 -1.036486 17 1 0 -2.863923 -0.278796 -1.630681 18 1 0 -3.051804 0.782717 0.417532 19 1 0 -2.912060 -0.927731 0.973435 20 1 0 -0.573740 0.155552 -2.518229 21 1 0 -0.595462 -2.024891 0.991339 22 1 0 0.237353 -1.762882 -1.514381 23 1 0 -1.146340 0.143810 2.316012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407572 0.000000 3 C 2.401501 1.396554 0.000000 4 C 1.392503 2.392265 2.704873 0.000000 5 H 1.100702 2.180081 3.391777 2.181563 0.000000 6 H 2.172977 1.099427 2.186315 3.394441 2.509620 7 C 3.272587 2.926605 2.983770 3.732709 3.613656 8 C 2.980489 2.632486 2.113975 2.974920 3.715616 9 C 2.715928 3.045650 2.808905 2.196964 3.377325 10 C 2.919547 3.546384 3.813742 2.758344 3.081599 11 O 3.253997 3.479832 3.879464 3.628606 3.257811 12 O 3.553700 4.473463 4.894451 3.272399 3.439948 13 O 4.110624 3.492111 3.597668 4.798881 4.335787 14 C 2.926346 2.531848 1.494004 2.484191 4.026403 15 C 2.467896 2.827486 2.494899 1.498124 3.461648 16 H 3.663701 3.321634 2.144705 3.039639 4.726590 17 H 3.758995 3.208006 2.152758 3.393479 4.844444 18 H 2.749744 3.079500 2.968715 2.109889 3.637459 19 H 3.424433 3.901590 3.436765 2.185985 4.332667 20 H 3.406163 2.174820 1.102404 3.801732 4.306641 21 H 3.396634 3.817714 3.365121 2.449386 4.128507 22 H 3.847982 3.258028 2.295707 3.734361 4.689700 23 H 2.184985 3.405495 3.781294 1.101182 2.552912 6 7 8 9 10 6 H 0.000000 7 C 3.166728 0.000000 8 C 3.309359 1.495468 0.000000 9 C 3.922241 2.328207 1.410234 0.000000 10 C 4.179030 2.274014 2.331485 1.485770 0.000000 11 O 3.766149 1.405214 2.366196 2.359528 1.408621 12 O 5.077620 3.400356 3.540019 2.501000 1.220625 13 O 3.361815 1.220250 2.506525 3.536233 3.402220 14 C 3.516440 3.946950 2.652501 2.812387 4.129894 15 C 3.903373 4.463358 3.305577 2.798361 3.879495 16 H 4.280650 3.879993 2.410649 2.583126 4.050628 17 H 4.049689 4.922354 3.663188 3.929383 5.251104 18 H 4.026032 5.281952 4.243262 3.843073 4.784207 19 H 4.991237 5.131093 3.860572 3.112452 4.239222 20 H 2.537126 3.229559 2.518873 3.573325 4.570378 21 H 4.799862 3.353572 2.224205 1.090040 2.263272 22 H 3.898058 2.269658 1.092324 2.216603 3.328333 23 H 4.329847 4.330854 3.684490 2.567417 2.766089 11 12 13 14 15 11 O 0.000000 12 O 2.231614 0.000000 13 O 2.231185 4.432385 0.000000 14 C 4.643659 5.080170 4.784947 0.000000 15 C 4.722938 4.529544 5.475860 1.512745 0.000000 16 H 4.621109 5.031486 4.757844 1.124722 2.178047 17 H 5.715961 6.187585 5.632533 1.123612 2.158571 18 H 5.543789 5.356579 6.199542 2.148086 1.128616 19 H 5.290327 4.739657 6.222262 2.190847 1.117842 20 H 4.394076 5.726964 3.520469 2.195195 3.480671 21 H 3.357768 2.949164 4.539715 2.852628 2.658615 22 H 3.341611 4.509897 2.960055 2.627880 3.656949 23 H 3.889864 2.855189 5.458326 3.436708 2.229317 16 17 18 19 20 16 H 0.000000 17 H 1.795556 0.000000 18 H 3.051573 2.314581 0.000000 19 H 2.398841 2.684186 1.803937 0.000000 20 H 2.576613 2.494261 3.892664 4.339696 0.000000 21 H 2.388235 3.881977 3.774326 2.563339 4.131813 22 H 2.076456 3.440051 4.585948 4.099452 2.312136 23 H 3.820277 4.324935 2.764638 2.463428 4.868048 21 22 23 21 H 0.000000 22 H 2.653462 0.000000 23 H 2.600287 4.496887 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 -0.797929 -0.417384 1.512740 2 6 0 -0.932915 0.969493 1.313721 3 6 0 -1.378388 1.408728 0.065126 4 6 0 -1.270835 -1.257486 0.507925 5 1 0 -0.195746 -0.800955 2.350472 6 1 0 -0.550877 1.667771 2.072137 7 6 0 1.572928 1.055749 -0.195693 8 6 0 0.337232 0.753618 -0.981950 9 6 0 0.207901 -0.650567 -0.999271 10 6 0 1.375371 -1.208481 -0.269026 11 8 0 2.171503 -0.149396 0.209227 12 8 0 1.774719 -2.333860 -0.016110 13 8 0 2.155659 2.079992 0.121102 14 6 0 -2.303139 0.597321 -0.782520 15 6 0 -2.483157 -0.806248 -0.247744 16 1 0 -1.909618 0.569634 -1.835789 17 1 0 -3.306874 1.099023 -0.840077 18 1 0 -3.327714 -0.787561 0.500687 19 1 0 -2.778962 -1.524201 -1.051866 20 1 0 -1.327275 2.476598 -0.203827 21 1 0 -0.332351 -1.221803 -1.754256 22 1 0 -0.012605 1.412197 -1.780110 23 1 0 -1.035431 -2.333046 0.489025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2701439 0.8490869 0.6487281 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 468.8343296385 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 0.022333 0.001446 0.001820 Ang= 2.57 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) = -0.447162067755E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-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 -0.000934566 -0.000996349 -0.006444377 2 6 -0.004521206 -0.001942503 0.007388869 3 6 0.003000194 0.005865588 -0.002701980 4 6 -0.002189474 -0.002412311 -0.000431102 5 1 -0.001357546 0.000055974 -0.000293428 6 1 0.000811789 -0.001782487 -0.001400536 7 6 -0.001585978 -0.001814865 -0.004880510 8 6 0.001725949 -0.003737406 0.006323088 9 6 0.005267511 0.000136882 0.001560018 10 6 -0.002224917 -0.001437864 0.001747387 11 8 -0.000389164 0.000700479 -0.000653848 12 8 -0.000120596 0.000135590 0.001322139 13 8 -0.000459794 0.000585460 -0.000350144 14 6 -0.002797001 -0.000688231 -0.003653429 15 6 0.003295072 0.006128255 0.004606750 16 1 -0.004130957 -0.000554154 -0.000374350 17 1 0.000579796 0.001934042 -0.000975067 18 1 -0.001912901 -0.001150456 0.001436746 19 1 0.002949839 -0.001937709 -0.000276041 20 1 0.000301284 0.003049586 -0.000941130 21 1 -0.000623817 0.000236207 0.002532706 22 1 0.005190106 -0.002206051 -0.003195050 23 1 0.000126377 0.001832324 -0.000346711 ------------------------------------------------------------------- Cartesian Forces: Max 0.007388869 RMS 0.002739504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008488652 RMS 0.001614458 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06022 0.00117 0.00449 0.00937 0.01127 Eigenvalues --- 0.01146 0.01392 0.01509 0.01679 0.01724 Eigenvalues --- 0.02124 0.02267 0.02641 0.02815 0.03506 Eigenvalues --- 0.03949 0.04093 0.04175 0.04653 0.04763 Eigenvalues --- 0.05005 0.05268 0.05385 0.06027 0.06195 Eigenvalues --- 0.06871 0.07098 0.07243 0.08175 0.08835 Eigenvalues --- 0.09885 0.10649 0.11051 0.11830 0.12921 Eigenvalues --- 0.13396 0.15580 0.15969 0.20503 0.22239 Eigenvalues --- 0.23333 0.27142 0.27824 0.31965 0.33963 Eigenvalues --- 0.35255 0.37409 0.39248 0.39408 0.39588 Eigenvalues --- 0.41072 0.41091 0.41534 0.42781 0.43549 Eigenvalues --- 0.44373 0.45217 0.56219 0.64488 0.71548 Eigenvalues --- 0.77919 1.40087 1.40935 Eigenvectors required to have negative eigenvalues: R9 R6 D68 R1 D66 1 -0.51669 -0.49246 -0.19840 -0.16551 0.15948 D15 D58 D9 D75 R21 1 0.14039 0.14001 -0.13893 -0.13819 -0.13364 RFO step: Lambda0=1.988673332D-04 Lambda=-5.98752960D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06303333 RMS(Int)= 0.00193264 Iteration 2 RMS(Cart)= 0.00275286 RMS(Int)= 0.00051361 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00051361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65992 -0.00549 0.00000 -0.01981 -0.01966 2.64026 R2 2.63145 -0.00156 0.00000 0.00317 0.00330 2.63475 R3 2.08003 -0.00092 0.00000 -0.00095 -0.00095 2.07908 R4 2.63911 -0.00393 0.00000 -0.00192 -0.00193 2.63718 R5 2.07762 -0.00015 0.00000 0.00215 0.00215 2.07976 R6 3.99483 0.00849 0.00000 0.05791 0.05787 4.05270 R7 2.82326 0.00330 0.00000 0.00414 0.00406 2.82732 R8 2.08324 0.00061 0.00000 -0.00047 -0.00047 2.08277 R9 4.15166 0.00190 0.00000 -0.02882 -0.02906 4.12260 R10 2.83104 -0.00357 0.00000 -0.01015 -0.00991 2.82114 R11 2.08093 -0.00068 0.00000 -0.00060 -0.00060 2.08034 R12 2.82603 -0.00327 0.00000 -0.00587 -0.00611 2.81992 R13 2.65547 0.00150 0.00000 0.00516 0.00545 2.66092 R14 2.30594 0.00009 0.00000 0.00008 0.00008 2.30602 R15 2.66496 0.00306 0.00000 -0.00119 -0.00202 2.66293 R16 2.06419 0.00212 0.00000 0.00399 0.00399 2.06819 R17 2.80770 -0.00126 0.00000 0.00257 0.00256 2.81026 R18 2.05988 0.00106 0.00000 0.00222 0.00222 2.06210 R19 2.66191 0.00201 0.00000 0.00069 0.00112 2.66303 R20 2.30665 0.00129 0.00000 0.00009 0.00009 2.30674 R21 2.85867 0.00396 0.00000 0.00709 0.00745 2.86612 R22 2.12542 -0.00020 0.00000 -0.00140 -0.00140 2.12402 R23 2.12332 0.00047 0.00000 0.00053 0.00053 2.12385 R24 2.13277 0.00022 0.00000 -0.00112 -0.00112 2.13166 R25 2.11242 -0.00017 0.00000 0.00234 0.00234 2.11475 A1 2.04861 0.00144 0.00000 0.00642 0.00603 2.05463 A2 2.09836 -0.00042 0.00000 0.00302 0.00318 2.10154 A3 2.12322 -0.00102 0.00000 -0.00995 -0.00976 2.11346 A4 2.05657 0.00239 0.00000 0.01210 0.01143 2.06800 A5 2.08855 0.00069 0.00000 0.01218 0.01238 2.10094 A6 2.12684 -0.00309 0.00000 -0.02629 -0.02597 2.10087 A7 1.65740 -0.00178 0.00000 0.00108 0.00130 1.65870 A8 2.13398 -0.00152 0.00000 -0.01884 -0.01969 2.11429 A9 2.10365 0.00001 0.00000 -0.00805 -0.00809 2.09556 A10 1.62383 0.00225 0.00000 0.01555 0.01502 1.63885 A11 1.71299 0.00109 0.00000 0.01918 0.01929 1.73228 A12 2.00025 0.00105 0.00000 0.01558 0.01577 2.01602 A13 1.67075 -0.00095 0.00000 0.00430 0.00444 1.67519 A14 2.04551 -0.00192 0.00000 -0.00425 -0.00492 2.04059 A15 2.12828 0.00047 0.00000 -0.01252 -0.01252 2.11576 A16 1.68648 0.00350 0.00000 0.02430 0.02369 1.71017 A17 1.68521 -0.00112 0.00000 -0.00049 -0.00025 1.68496 A18 2.04713 0.00097 0.00000 0.00653 0.00682 2.05395 A19 1.90732 -0.00100 0.00000 -0.00407 -0.00463 1.90269 A20 2.34713 0.00005 0.00000 0.00566 0.00591 2.35305 A21 2.02822 0.00097 0.00000 -0.00126 -0.00100 2.02722 A22 1.92577 -0.00179 0.00000 -0.07141 -0.07095 1.85481 A23 1.81339 -0.00081 0.00000 0.02329 0.02139 1.83478 A24 1.48586 0.00241 0.00000 0.05436 0.05303 1.53889 A25 1.85813 0.00088 0.00000 0.00565 0.00636 1.86449 A26 2.12586 -0.00303 0.00000 -0.04466 -0.04385 2.08202 A27 2.16758 0.00215 0.00000 0.03339 0.03178 2.19936 A28 1.90537 -0.00028 0.00000 -0.00041 -0.00172 1.90365 A29 1.65888 -0.00053 0.00000 0.01981 0.02077 1.67965 A30 1.56759 0.00004 0.00000 -0.00883 -0.00850 1.55910 A31 1.87108 0.00037 0.00000 -0.00196 -0.00204 1.86904 A32 2.18433 0.00089 0.00000 0.00986 0.00980 2.19413 A33 2.13304 -0.00101 0.00000 -0.01263 -0.01245 2.12058 A34 1.90567 -0.00173 0.00000 -0.00193 -0.00216 1.90351 A35 2.35339 0.00055 0.00000 0.00001 0.00011 2.35350 A36 2.02409 0.00118 0.00000 0.00199 0.00208 2.02618 A37 1.88202 0.00147 0.00000 0.00215 0.00228 1.88430 A38 1.95735 -0.00248 0.00000 0.01051 0.00850 1.96585 A39 1.90511 0.00242 0.00000 0.00793 0.00835 1.91347 A40 1.91718 -0.00010 0.00000 -0.01310 -0.01229 1.90489 A41 1.92821 -0.00092 0.00000 -0.01593 -0.01517 1.91304 A42 1.90296 0.00205 0.00000 0.00876 0.00924 1.91220 A43 1.84998 -0.00088 0.00000 0.00112 0.00085 1.85084 A44 1.94065 0.00153 0.00000 0.02135 0.01977 1.96042 A45 1.85047 -0.00085 0.00000 0.00409 0.00405 1.85452 A46 1.96442 -0.00036 0.00000 -0.01510 -0.01428 1.95013 A47 1.88401 0.00022 0.00000 0.00598 0.00618 1.89019 A48 1.95315 -0.00096 0.00000 -0.01770 -0.01714 1.93601 A49 1.86465 0.00042 0.00000 0.00278 0.00260 1.86725 D1 -0.13226 0.00071 0.00000 0.03888 0.03883 -0.09342 D2 -3.11643 0.00106 0.00000 0.05534 0.05575 -3.06068 D3 2.83968 0.00057 0.00000 0.03461 0.03429 2.87397 D4 -0.14450 0.00092 0.00000 0.05107 0.05121 -0.09328 D5 1.16286 0.00144 0.00000 0.00460 0.00392 1.16678 D6 -0.59092 -0.00167 0.00000 -0.02462 -0.02452 -0.61544 D7 2.93270 -0.00042 0.00000 0.00398 0.00364 2.93634 D8 -1.80650 0.00150 0.00000 0.00756 0.00714 -1.79936 D9 2.72290 -0.00160 0.00000 -0.02166 -0.02130 2.70160 D10 -0.03666 -0.00035 0.00000 0.00694 0.00686 -0.02980 D11 -1.15789 -0.00057 0.00000 0.00555 0.00624 -1.15166 D12 0.53092 0.00072 0.00000 0.02176 0.02162 0.55254 D13 -2.94676 -0.00076 0.00000 -0.01602 -0.01550 -2.96226 D14 1.82262 -0.00055 0.00000 -0.00752 -0.00702 1.81560 D15 -2.77175 0.00074 0.00000 0.00869 0.00837 -2.76338 D16 0.03375 -0.00074 0.00000 -0.02908 -0.02875 0.00500 D17 -0.72347 -0.00190 0.00000 -0.06853 -0.06860 -0.79207 D18 1.26222 -0.00207 0.00000 -0.08103 -0.08145 1.18077 D19 -2.85584 0.00067 0.00000 -0.03196 -0.03133 -2.88716 D20 -2.86619 -0.00046 0.00000 -0.05175 -0.05097 -2.91717 D21 -0.88051 -0.00064 0.00000 -0.06425 -0.06382 -0.94433 D22 1.28463 0.00211 0.00000 -0.01518 -0.01370 1.27093 D23 1.40302 -0.00208 0.00000 -0.07290 -0.07283 1.33019 D24 -2.89448 -0.00226 0.00000 -0.08540 -0.08568 -2.98016 D25 -0.72935 0.00049 0.00000 -0.03633 -0.03556 -0.76490 D26 -0.17513 -0.00167 0.00000 -0.09480 -0.09441 -0.26954 D27 -2.31785 -0.00053 0.00000 -0.08721 -0.08676 -2.40461 D28 1.94393 -0.00080 0.00000 -0.08573 -0.08558 1.85834 D29 1.53204 -0.00255 0.00000 -0.08613 -0.08629 1.44575 D30 -0.61067 -0.00142 0.00000 -0.07855 -0.07865 -0.68932 D31 -2.63208 -0.00169 0.00000 -0.07706 -0.07747 -2.70955 D32 -2.99895 -0.00013 0.00000 -0.05533 -0.05500 -3.05395 D33 1.14152 0.00101 0.00000 -0.04774 -0.04735 1.09416 D34 -0.87989 0.00074 0.00000 -0.04626 -0.04618 -0.92607 D35 -0.77187 0.00059 0.00000 -0.06784 -0.06801 -0.83989 D36 1.15125 0.00071 0.00000 -0.06207 -0.06219 1.08906 D37 -2.99678 -0.00032 0.00000 -0.07464 -0.07457 -3.07135 D38 1.29288 -0.00094 0.00000 -0.06710 -0.06777 1.22512 D39 -3.06718 -0.00081 0.00000 -0.06133 -0.06194 -3.12912 D40 -0.93202 -0.00185 0.00000 -0.07389 -0.07432 -1.00635 D41 -2.92112 0.00052 0.00000 -0.05578 -0.05602 -2.97715 D42 -0.99800 0.00064 0.00000 -0.05001 -0.05020 -1.04820 D43 1.13716 -0.00040 0.00000 -0.06258 -0.06258 1.07457 D44 0.90795 0.00006 0.00000 -0.05429 -0.05447 0.85348 D45 -1.13541 -0.00050 0.00000 -0.07492 -0.07493 -1.21034 D46 3.11515 -0.00029 0.00000 -0.07278 -0.07297 3.04218 D47 -0.83638 -0.00035 0.00000 -0.07149 -0.07131 -0.90769 D48 -2.87974 -0.00091 0.00000 -0.09212 -0.09178 -2.97152 D49 1.37082 -0.00070 0.00000 -0.08998 -0.08982 1.28100 D50 -2.59761 -0.00120 0.00000 -0.08567 -0.08581 -2.68342 D51 1.64221 -0.00176 0.00000 -0.10629 -0.10628 1.53594 D52 -0.39041 -0.00155 0.00000 -0.10416 -0.10432 -0.49473 D53 1.98225 -0.00108 0.00000 -0.00267 -0.00386 1.97840 D54 0.02524 0.00024 0.00000 0.00080 0.00091 0.02615 D55 -2.60642 -0.00062 0.00000 -0.00222 -0.00159 -2.60801 D56 -1.19638 -0.00039 0.00000 0.00937 0.00827 -1.18811 D57 3.12979 0.00093 0.00000 0.01284 0.01304 -3.14036 D58 0.49813 0.00007 0.00000 0.00982 0.01054 0.50866 D59 -0.00812 -0.00016 0.00000 0.00345 0.00326 -0.00486 D60 -3.12026 -0.00069 0.00000 -0.00630 -0.00651 -3.12677 D61 -0.28726 0.00118 0.00000 0.08430 0.08506 -0.20220 D62 -2.06467 0.00173 0.00000 0.06294 0.06316 -2.00151 D63 1.52659 0.00148 0.00000 0.07744 0.07749 1.60407 D64 1.74637 -0.00083 0.00000 0.01687 0.01744 1.76381 D65 -0.03104 -0.00028 0.00000 -0.00449 -0.00447 -0.03550 D66 -2.72297 -0.00053 0.00000 0.01001 0.00987 -2.71310 D67 -1.92057 -0.00188 0.00000 -0.00920 -0.00868 -1.92926 D68 2.58520 -0.00133 0.00000 -0.03057 -0.03059 2.55461 D69 -0.10673 -0.00157 0.00000 -0.01606 -0.01626 -0.12298 D70 -1.92498 0.00055 0.00000 0.00022 0.00105 -1.92393 D71 1.22612 -0.00001 0.00000 -0.00894 -0.00826 1.21787 D72 0.02745 0.00013 0.00000 0.00666 0.00647 0.03393 D73 -3.10463 -0.00042 0.00000 -0.00250 -0.00283 -3.10747 D74 2.73555 0.00096 0.00000 -0.00035 -0.00027 2.73527 D75 -0.39654 0.00040 0.00000 -0.00951 -0.00958 -0.40612 D76 -0.01139 0.00000 0.00000 -0.00620 -0.00597 -0.01736 D77 3.12270 0.00043 0.00000 0.00102 0.00138 3.12408 D78 -0.49538 0.00100 0.00000 0.10131 0.10180 -0.39358 D79 1.52742 0.00094 0.00000 0.12145 0.12164 1.64906 D80 -2.70878 0.00103 0.00000 0.11842 0.11880 -2.58997 D81 1.63421 0.00172 0.00000 0.10743 0.10752 1.74173 D82 -2.62617 0.00166 0.00000 0.12757 0.12736 -2.49881 D83 -0.57918 0.00175 0.00000 0.12454 0.12452 -0.45466 D84 -2.62259 0.00134 0.00000 0.10487 0.10526 -2.51733 D85 -0.59978 0.00128 0.00000 0.12501 0.12510 -0.47468 D86 1.44720 0.00137 0.00000 0.12198 0.12226 1.56947 Item Value Threshold Converged? Maximum Force 0.008489 0.000450 NO RMS Force 0.001614 0.000300 NO Maximum Displacement 0.308355 0.001800 NO RMS Displacement 0.062823 0.001200 NO Predicted change in Energy=-3.970228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392092 1.333284 0.676719 2 6 0 -0.236183 1.348300 -0.711640 3 6 0 -0.768479 0.292354 -1.452691 4 6 0 -1.171406 0.318660 1.230923 5 1 0 0.214575 1.995301 1.312430 6 1 0 0.430319 2.082638 -1.188886 7 6 0 1.917284 -0.590186 -0.660614 8 6 0 0.551397 -1.190825 -0.641883 9 6 0 0.178618 -1.314402 0.711449 10 6 0 1.328145 -0.839191 1.526495 11 8 0 2.351879 -0.397278 0.664774 12 8 0 1.559579 -0.755857 2.722128 13 8 0 2.703779 -0.269056 -1.536639 14 6 0 -2.006942 -0.418843 -1.006732 15 6 0 -2.355474 -0.131929 0.441211 16 1 0 -1.879546 -1.526123 -1.151770 17 1 0 -2.864163 -0.115621 -1.667311 18 1 0 -3.094131 0.720265 0.465547 19 1 0 -2.857616 -1.013397 0.913658 20 1 0 -0.519006 0.186569 -2.521017 21 1 0 -0.547827 -2.024592 1.109771 22 1 0 0.247688 -1.855837 -1.456325 23 1 0 -1.180034 0.133855 2.316133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397166 0.000000 3 C 2.399914 1.395535 0.000000 4 C 1.394251 2.389216 2.713821 0.000000 5 H 1.100200 2.172246 3.392980 2.176858 0.000000 6 H 2.172182 1.100564 2.170674 3.395971 2.512122 7 C 3.289591 2.897887 2.935913 3.734156 3.671085 8 C 3.000002 2.659381 2.144598 2.958716 3.752891 9 C 2.708719 3.047495 2.856949 2.181584 3.364016 10 C 2.898445 3.498784 3.814679 2.770512 3.052901 11 O 3.244127 3.411689 3.833521 3.639592 3.272913 12 O 3.515285 4.409422 4.893640 3.291893 3.371224 13 O 4.129268 3.455407 3.518352 4.798110 4.409154 14 C 2.917481 2.519020 1.496152 2.499826 4.017679 15 C 2.461135 2.830467 2.507077 1.492881 3.448084 16 H 3.705684 3.340159 2.152181 3.095466 4.781009 17 H 3.702018 3.156367 2.145786 3.384344 4.776345 18 H 2.778741 3.154056 3.044898 2.108070 3.645609 19 H 3.412017 3.884729 3.416005 2.172173 4.318522 20 H 3.399496 2.168744 1.102156 3.810528 4.301740 21 H 3.389266 3.845915 3.461667 2.427830 4.096568 22 H 3.889690 3.324933 2.376412 3.736786 4.743244 23 H 2.178798 3.396048 3.794540 1.100867 2.533246 6 7 8 9 10 6 H 0.000000 7 C 3.103888 0.000000 8 C 3.321059 1.492235 0.000000 9 C 3.900578 2.330237 1.409164 0.000000 10 C 4.088578 2.278713 2.329989 1.487124 0.000000 11 O 3.643958 1.408098 2.361950 2.359313 1.409213 12 O 4.962692 3.405634 3.538672 2.502370 1.220674 13 O 3.289379 1.220294 2.506590 3.538797 3.405908 14 C 3.497261 3.943185 2.697067 2.920761 4.209126 15 C 3.914355 4.436269 3.277843 2.809430 3.904755 16 H 4.284858 3.941208 2.506370 2.784322 4.234886 17 H 3.989342 4.909265 3.724730 4.044019 5.319718 18 H 4.124920 5.300924 4.262457 3.861505 4.807706 19 H 4.981631 5.045503 3.751341 3.057811 4.233971 20 H 2.504170 3.162270 2.564005 3.631588 4.565797 21 H 4.807280 3.356867 2.229743 1.091217 2.257899 22 H 3.951767 2.241111 1.094438 2.235434 3.331392 23 H 4.321592 4.356448 3.674574 2.553115 2.803803 11 12 13 14 15 11 O 0.000000 12 O 2.233612 0.000000 13 O 2.233045 4.436582 0.000000 14 C 4.668374 5.170885 4.742797 0.000000 15 C 4.720123 4.573785 5.433851 1.516685 0.000000 16 H 4.741211 5.237172 4.768145 1.123982 2.169763 17 H 5.720581 6.264708 5.571588 1.123893 2.169077 18 H 5.563058 5.378486 6.213152 2.155726 1.128025 19 H 5.251703 4.780010 6.122672 2.182897 1.119079 20 H 4.328062 5.718326 3.400432 2.207609 3.499836 21 H 3.354769 2.941181 4.545144 3.031012 2.701247 22 H 3.324767 4.515582 2.925185 2.711170 3.653623 23 H 3.934908 2.908935 5.485452 3.468528 2.228819 16 17 18 19 20 16 H 0.000000 17 H 1.795764 0.000000 18 H 3.022778 2.302319 0.000000 19 H 2.342115 2.732663 1.806191 0.000000 20 H 2.580546 2.513940 3.979405 4.325044 0.000000 21 H 2.671425 4.089226 3.799069 2.529051 4.251198 22 H 2.174072 3.571622 4.636556 3.996178 2.427511 23 H 3.907837 4.332015 2.726226 2.469292 4.882392 21 22 23 21 H 0.000000 22 H 2.691872 0.000000 23 H 2.552232 4.497633 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 -0.797055 -0.501429 1.480622 2 6 0 -0.904611 0.884662 1.341854 3 6 0 -1.365292 1.398427 0.128867 4 6 0 -1.265493 -1.296198 0.435231 5 1 0 -0.212993 -0.934801 2.306153 6 1 0 -0.480572 1.554907 2.104876 7 6 0 1.534576 1.088743 -0.209425 8 6 0 0.326275 0.735846 -1.010821 9 6 0 0.237363 -0.670496 -1.017088 10 6 0 1.412617 -1.186007 -0.265713 11 8 0 2.163724 -0.096218 0.218104 12 8 0 1.841293 -2.296215 0.005802 13 8 0 2.075547 2.132786 0.116831 14 6 0 -2.351940 0.644603 -0.705846 15 6 0 -2.473893 -0.810060 -0.294242 16 1 0 -2.056233 0.706773 -1.788448 17 1 0 -3.356419 1.142865 -0.629091 18 1 0 -3.336562 -0.903064 0.426586 19 1 0 -2.713512 -1.456180 -1.175974 20 1 0 -1.301797 2.480199 -0.072345 21 1 0 -0.263470 -1.273723 -1.776059 22 1 0 0.002608 1.404693 -1.814363 23 1 0 -1.040850 -2.373039 0.392137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2675297 0.8517839 0.6478657 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 468.6294351075 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.010534 -0.001279 -0.007992 Ang= -1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.484323748386E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9990 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 0.000835566 -0.000246243 0.001303219 2 6 -0.000599173 -0.000483366 -0.002212290 3 6 -0.001011611 0.000598433 0.000623144 4 6 0.000037490 -0.000554494 -0.001070411 5 1 -0.000498616 0.000601143 0.000012770 6 1 0.000472745 -0.000232551 0.000106349 7 6 -0.000010582 -0.000327862 -0.000074982 8 6 0.000092245 -0.001872320 -0.000575193 9 6 0.001070144 -0.000045880 0.000868736 10 6 -0.001057189 0.000725385 0.000142511 11 8 -0.000022132 0.000119439 -0.000369121 12 8 -0.000023919 -0.000198862 0.000658742 13 8 -0.000400218 0.000140336 -0.000166552 14 6 0.002187864 -0.001105182 -0.002605756 15 6 0.000116072 0.001832155 0.002496747 16 1 -0.000937083 -0.000184361 -0.000887357 17 1 0.000360338 0.001698657 0.000140571 18 1 -0.001452366 -0.001112376 0.001110818 19 1 0.001683912 -0.001212921 -0.000168268 20 1 0.000587139 0.000362798 0.000085074 21 1 -0.000534080 0.000135583 0.000797081 22 1 -0.000438968 0.000474210 -0.000168979 23 1 -0.000457577 0.000888280 -0.000046853 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605756 RMS 0.000927411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002623007 RMS 0.000474174 Search for a saddle point. Step number 17 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05951 -0.00029 0.00406 0.00872 0.01105 Eigenvalues --- 0.01226 0.01404 0.01510 0.01672 0.01715 Eigenvalues --- 0.02127 0.02266 0.02641 0.02827 0.03520 Eigenvalues --- 0.03953 0.04101 0.04182 0.04659 0.04754 Eigenvalues --- 0.05024 0.05267 0.05368 0.05983 0.06201 Eigenvalues --- 0.06870 0.07104 0.07247 0.08155 0.08808 Eigenvalues --- 0.09909 0.10607 0.11113 0.11850 0.12899 Eigenvalues --- 0.13386 0.15549 0.16078 0.20512 0.22260 Eigenvalues --- 0.23414 0.27332 0.27929 0.32088 0.33979 Eigenvalues --- 0.35267 0.37415 0.39249 0.39409 0.39600 Eigenvalues --- 0.41076 0.41089 0.41630 0.42850 0.43567 Eigenvalues --- 0.44435 0.45205 0.56261 0.64617 0.71670 Eigenvalues --- 0.78009 1.40082 1.40937 Eigenvectors required to have negative eigenvalues: R9 R6 D68 R1 D66 1 -0.51830 -0.48967 -0.20038 -0.16469 0.16193 D9 D75 D58 D15 R21 1 -0.14029 -0.13665 0.13620 0.13546 -0.13167 RFO step: Lambda0=2.684176539D-05 Lambda=-3.87693911D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09148380 RMS(Int)= 0.00693066 Iteration 2 RMS(Cart)= 0.00734266 RMS(Int)= 0.00112489 Iteration 3 RMS(Cart)= 0.00007225 RMS(Int)= 0.00112257 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00112257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64026 0.00155 0.00000 0.00995 0.00947 2.64973 R2 2.63475 0.00044 0.00000 0.00000 -0.00044 2.63432 R3 2.07908 0.00009 0.00000 -0.00075 -0.00075 2.07832 R4 2.63718 -0.00075 0.00000 0.00232 0.00231 2.63949 R5 2.07976 0.00009 0.00000 0.00033 0.00033 2.08010 R6 4.05270 0.00049 0.00000 -0.03835 -0.03758 4.01512 R7 2.82732 -0.00129 0.00000 -0.02185 -0.02131 2.80601 R8 2.08277 0.00002 0.00000 0.00245 0.00245 2.08523 R9 4.12260 -0.00065 0.00000 -0.08984 -0.09053 4.03207 R10 2.82114 -0.00093 0.00000 -0.01116 -0.01146 2.80967 R11 2.08034 -0.00019 0.00000 0.00373 0.00373 2.08407 R12 2.81992 -0.00055 0.00000 -0.00679 -0.00698 2.81293 R13 2.66092 0.00017 0.00000 -0.00076 -0.00023 2.66069 R14 2.30602 -0.00010 0.00000 0.00084 0.00084 2.30686 R15 2.66293 0.00107 0.00000 0.00848 0.00788 2.67082 R16 2.06819 -0.00004 0.00000 -0.00307 -0.00307 2.06511 R17 2.81026 -0.00044 0.00000 0.00274 0.00256 2.81281 R18 2.06210 0.00056 0.00000 0.00470 0.00470 2.06680 R19 2.66303 0.00046 0.00000 0.00278 0.00331 2.66634 R20 2.30674 0.00063 0.00000 0.00121 0.00121 2.30795 R21 2.86612 0.00262 0.00000 0.04580 0.04625 2.91237 R22 2.12402 0.00019 0.00000 -0.00134 -0.00134 2.12267 R23 2.12385 0.00010 0.00000 0.00241 0.00241 2.12626 R24 2.13166 0.00013 0.00000 -0.00270 -0.00270 2.12896 R25 2.11475 0.00013 0.00000 0.00444 0.00444 2.11919 A1 2.05463 -0.00027 0.00000 -0.00265 -0.00458 2.05006 A2 2.10154 0.00009 0.00000 0.00219 0.00294 2.10448 A3 2.11346 0.00018 0.00000 0.00557 0.00622 2.11968 A4 2.06800 0.00022 0.00000 -0.00298 -0.00443 2.06357 A5 2.10094 -0.00021 0.00000 -0.01584 -0.01539 2.08555 A6 2.10087 -0.00002 0.00000 0.02338 0.02400 2.12487 A7 1.65870 0.00041 0.00000 0.03326 0.03394 1.69264 A8 2.11429 0.00036 0.00000 0.01710 0.01592 2.13021 A9 2.09556 -0.00040 0.00000 -0.02024 -0.02041 2.07515 A10 1.63885 -0.00088 0.00000 -0.02894 -0.03013 1.60873 A11 1.73228 0.00034 0.00000 0.00342 0.00409 1.73637 A12 2.01602 0.00008 0.00000 0.00020 0.00152 2.01754 A13 1.67519 0.00058 0.00000 0.04511 0.04686 1.72205 A14 2.04059 0.00016 0.00000 0.04901 0.04899 2.08958 A15 2.11576 -0.00011 0.00000 -0.03270 -0.03435 2.08140 A16 1.71017 -0.00054 0.00000 -0.07268 -0.07562 1.63455 A17 1.68496 -0.00007 0.00000 0.04223 0.04310 1.72806 A18 2.05395 -0.00005 0.00000 -0.02343 -0.02123 2.03273 A19 1.90269 0.00011 0.00000 -0.00065 -0.00122 1.90148 A20 2.35305 -0.00044 0.00000 -0.00544 -0.00526 2.34778 A21 2.02722 0.00034 0.00000 0.00653 0.00671 2.03393 A22 1.85481 -0.00046 0.00000 -0.03597 -0.03495 1.81987 A23 1.83478 0.00013 0.00000 0.01159 0.01024 1.84502 A24 1.53889 0.00000 0.00000 -0.02157 -0.02074 1.51814 A25 1.86449 -0.00026 0.00000 0.00669 0.00709 1.87158 A26 2.08202 0.00003 0.00000 0.03454 0.03418 2.11619 A27 2.19936 0.00041 0.00000 -0.01645 -0.01749 2.18187 A28 1.90365 0.00000 0.00000 0.00476 0.00286 1.90651 A29 1.67965 -0.00038 0.00000 0.02705 0.02833 1.70797 A30 1.55910 -0.00016 0.00000 -0.02144 -0.02074 1.53835 A31 1.86904 0.00029 0.00000 -0.00908 -0.00872 1.86033 A32 2.19413 0.00020 0.00000 0.01074 0.01015 2.20429 A33 2.12058 -0.00027 0.00000 -0.00492 -0.00466 2.11592 A34 1.90351 -0.00036 0.00000 0.00384 0.00333 1.90684 A35 2.35350 -0.00009 0.00000 -0.00637 -0.00612 2.34737 A36 2.02618 0.00044 0.00000 0.00254 0.00279 2.02897 A37 1.88430 0.00022 0.00000 -0.00064 -0.00036 1.88395 A38 1.96585 0.00001 0.00000 0.01161 0.00653 1.97238 A39 1.91347 -0.00010 0.00000 0.00438 0.00581 1.91927 A40 1.90489 -0.00024 0.00000 -0.00954 -0.00804 1.89685 A41 1.91304 0.00025 0.00000 0.00611 0.00717 1.92021 A42 1.91220 -0.00004 0.00000 -0.01781 -0.01593 1.89627 A43 1.85084 0.00011 0.00000 0.00470 0.00398 1.85482 A44 1.96042 -0.00010 0.00000 0.00996 0.00331 1.96374 A45 1.85452 0.00012 0.00000 0.01103 0.01249 1.86701 A46 1.95013 -0.00018 0.00000 -0.01256 -0.01054 1.93960 A47 1.89019 0.00016 0.00000 0.02150 0.02342 1.91360 A48 1.93601 0.00008 0.00000 -0.02136 -0.01969 1.91632 A49 1.86725 -0.00007 0.00000 -0.00652 -0.00730 1.85996 D1 -0.09342 0.00032 0.00000 0.06745 0.06790 -0.02553 D2 -3.06068 0.00031 0.00000 0.03557 0.03624 -3.02444 D3 2.87397 0.00039 0.00000 0.10053 0.10071 2.97468 D4 -0.09328 0.00039 0.00000 0.06864 0.06905 -0.02423 D5 1.16678 -0.00030 0.00000 -0.04817 -0.04858 1.11820 D6 -0.61544 -0.00004 0.00000 -0.00020 0.00090 -0.61454 D7 2.93634 -0.00004 0.00000 0.02351 0.02290 2.95924 D8 -1.79936 -0.00037 0.00000 -0.08113 -0.08134 -1.88070 D9 2.70160 -0.00010 0.00000 -0.03315 -0.03185 2.66975 D10 -0.02980 -0.00011 0.00000 -0.00944 -0.00985 -0.03966 D11 -1.15166 0.00037 0.00000 -0.00220 -0.00188 -1.15353 D12 0.55254 -0.00036 0.00000 -0.01279 -0.01323 0.53931 D13 -2.96226 -0.00019 0.00000 -0.02206 -0.02224 -2.98450 D14 1.81560 0.00035 0.00000 0.02564 0.02639 1.84199 D15 -2.76338 -0.00038 0.00000 0.01504 0.01503 -2.74835 D16 0.00500 -0.00020 0.00000 0.00578 0.00603 0.01102 D17 -0.79207 -0.00003 0.00000 -0.06320 -0.06297 -0.85504 D18 1.18077 -0.00045 0.00000 -0.06572 -0.06533 1.11543 D19 -2.88716 0.00000 0.00000 -0.08785 -0.08859 -2.97575 D20 -2.91717 -0.00032 0.00000 -0.08079 -0.07873 -2.99590 D21 -0.94433 -0.00074 0.00000 -0.08330 -0.08110 -1.02543 D22 1.27093 -0.00029 0.00000 -0.10543 -0.10436 1.16657 D23 1.33019 -0.00027 0.00000 -0.07526 -0.07452 1.25567 D24 -2.98016 -0.00069 0.00000 -0.07778 -0.07688 -3.05704 D25 -0.76490 -0.00024 0.00000 -0.09991 -0.10014 -0.86504 D26 -0.26954 -0.00013 0.00000 -0.11866 -0.11920 -0.38874 D27 -2.40461 -0.00039 0.00000 -0.13762 -0.13730 -2.54190 D28 1.85834 -0.00034 0.00000 -0.14032 -0.14075 1.71759 D29 1.44575 -0.00014 0.00000 -0.09473 -0.09564 1.35010 D30 -0.68932 -0.00040 0.00000 -0.11368 -0.11374 -0.80306 D31 -2.70955 -0.00035 0.00000 -0.11639 -0.11719 -2.82674 D32 -3.05395 -0.00020 0.00000 -0.10543 -0.10589 3.12334 D33 1.09416 -0.00046 0.00000 -0.12438 -0.12398 0.97018 D34 -0.92607 -0.00040 0.00000 -0.12708 -0.12744 -1.05351 D35 -0.83989 -0.00008 0.00000 -0.04305 -0.04290 -0.88279 D36 1.08906 0.00008 0.00000 -0.04065 -0.03983 1.04923 D37 -3.07135 -0.00023 0.00000 -0.04675 -0.04584 -3.11720 D38 1.22512 0.00011 0.00000 0.00295 0.00076 1.22588 D39 -3.12912 0.00027 0.00000 0.00535 0.00383 -3.12529 D40 -1.00635 -0.00004 0.00000 -0.00076 -0.00219 -1.00853 D41 -2.97715 -0.00007 0.00000 -0.02697 -0.02879 -3.00594 D42 -1.04820 0.00009 0.00000 -0.02457 -0.02572 -1.07392 D43 1.07457 -0.00022 0.00000 -0.03067 -0.03174 1.04283 D44 0.85348 -0.00055 0.00000 -0.13748 -0.13785 0.71564 D45 -1.21034 -0.00076 0.00000 -0.17594 -0.17644 -1.38679 D46 3.04218 -0.00066 0.00000 -0.16807 -0.16947 2.87270 D47 -0.90769 -0.00096 0.00000 -0.16148 -0.15936 -1.06705 D48 -2.97152 -0.00117 0.00000 -0.19994 -0.19796 3.11371 D49 1.28100 -0.00107 0.00000 -0.19207 -0.19099 1.09001 D50 -2.68342 -0.00056 0.00000 -0.16338 -0.16303 -2.84645 D51 1.53594 -0.00078 0.00000 -0.20184 -0.20163 1.33431 D52 -0.49473 -0.00067 0.00000 -0.19397 -0.19466 -0.68938 D53 1.97840 -0.00021 0.00000 -0.00668 -0.00753 1.97086 D54 0.02615 -0.00004 0.00000 -0.00679 -0.00666 0.01949 D55 -2.60801 -0.00047 0.00000 -0.04169 -0.04257 -2.65058 D56 -1.18811 0.00011 0.00000 0.01680 0.01628 -1.17183 D57 -3.14036 0.00028 0.00000 0.01670 0.01716 -3.12320 D58 0.50866 -0.00015 0.00000 -0.01820 -0.01875 0.48991 D59 -0.00486 -0.00006 0.00000 0.00634 0.00600 0.00113 D60 -3.12677 -0.00030 0.00000 -0.01205 -0.01281 -3.13958 D61 -0.20220 0.00036 0.00000 0.06574 0.06597 -0.13623 D62 -2.00151 0.00067 0.00000 0.03716 0.03657 -1.96495 D63 1.60407 0.00025 0.00000 0.04660 0.04580 1.64988 D64 1.76381 -0.00020 0.00000 0.03316 0.03406 1.79787 D65 -0.03550 0.00010 0.00000 0.00458 0.00466 -0.03084 D66 -2.71310 -0.00031 0.00000 0.01402 0.01390 -2.69920 D67 -1.92926 0.00009 0.00000 0.09104 0.09155 -1.83771 D68 2.55461 0.00040 0.00000 0.06247 0.06215 2.61676 D69 -0.12298 -0.00002 0.00000 0.07190 0.07138 -0.05160 D70 -1.92393 -0.00007 0.00000 -0.01404 -0.01280 -1.93673 D71 1.21787 -0.00002 0.00000 -0.01418 -0.01303 1.20484 D72 0.03393 -0.00015 0.00000 -0.00094 -0.00125 0.03268 D73 -3.10747 -0.00009 0.00000 -0.00108 -0.00147 -3.10894 D74 2.73527 0.00039 0.00000 -0.00477 -0.00504 2.73023 D75 -0.40612 0.00044 0.00000 -0.00491 -0.00527 -0.41139 D76 -0.01736 0.00012 0.00000 -0.00359 -0.00318 -0.02054 D77 3.12408 0.00008 0.00000 -0.00348 -0.00300 3.12108 D78 -0.39358 0.00037 0.00000 0.18498 0.18499 -0.20859 D79 1.64906 0.00056 0.00000 0.21785 0.21772 1.86678 D80 -2.58997 0.00061 0.00000 0.21070 0.21141 -2.37856 D81 1.74173 0.00042 0.00000 0.20295 0.20232 1.94405 D82 -2.49881 0.00061 0.00000 0.23582 0.23506 -2.26376 D83 -0.45466 0.00067 0.00000 0.22867 0.22875 -0.22591 D84 -2.51733 0.00068 0.00000 0.20195 0.20206 -2.31526 D85 -0.47468 0.00087 0.00000 0.23482 0.23480 -0.23989 D86 1.56947 0.00093 0.00000 0.22767 0.22849 1.79796 Item Value Threshold Converged? Maximum Force 0.002623 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.446401 0.001800 NO RMS Displacement 0.092992 0.001200 NO Predicted change in Energy=-3.876247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408585 1.382431 0.680022 2 6 0 -0.192590 1.373250 -0.705390 3 6 0 -0.718455 0.314357 -1.449127 4 6 0 -1.165027 0.343213 1.219572 5 1 0 0.114588 2.105184 1.323049 6 1 0 0.489890 2.112216 -1.152355 7 6 0 1.876696 -0.671039 -0.685217 8 6 0 0.493669 -1.216528 -0.611548 9 6 0 0.140583 -1.279327 0.755529 10 6 0 1.327194 -0.811608 1.522833 11 8 0 2.346487 -0.438190 0.621487 12 8 0 1.585496 -0.691224 2.710434 13 8 0 2.642837 -0.400972 -1.596419 14 6 0 -1.969193 -0.381559 -1.053886 15 6 0 -2.299509 -0.223037 0.443089 16 1 0 -1.902452 -1.470881 -1.319702 17 1 0 -2.821298 0.038477 -1.656790 18 1 0 -3.167865 0.484040 0.566467 19 1 0 -2.627023 -1.208582 0.866214 20 1 0 -0.431591 0.213550 -2.509861 21 1 0 -0.595199 -1.952965 1.203884 22 1 0 0.101297 -1.873997 -1.391302 23 1 0 -1.209588 0.221277 2.314746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402179 0.000000 3 C 2.402099 1.396758 0.000000 4 C 1.394021 2.389998 2.705959 0.000000 5 H 1.099802 2.178222 3.403818 2.180060 0.000000 6 H 2.167360 1.100740 2.186427 3.390304 2.503703 7 C 3.362012 2.908861 2.879127 3.729478 3.852995 8 C 3.039211 2.680803 2.124710 2.921826 3.862659 9 C 2.718867 3.046548 2.852768 2.133679 3.431860 10 C 2.921825 3.471069 3.779553 2.763465 3.165122 11 O 3.302804 3.389518 3.774605 3.646783 3.455766 12 O 3.521219 4.369382 4.860179 3.295164 3.450842 13 O 4.204032 3.461423 3.439720 4.794105 4.603929 14 C 2.924653 2.521333 1.484877 2.518052 4.021921 15 C 2.491839 2.882055 2.523689 1.486814 3.467392 16 H 3.791032 3.374920 2.146084 3.206657 4.882706 17 H 3.617746 3.097884 2.131005 3.333101 4.665848 18 H 2.904071 3.355678 3.176637 2.111336 3.738318 19 H 3.416063 3.881012 3.364934 2.161102 4.325063 20 H 3.397377 2.158273 1.103454 3.803080 4.309036 21 H 3.381438 3.856310 3.492050 2.365879 4.121477 22 H 3.892902 3.331885 2.337569 3.651884 4.816820 23 H 2.159214 3.388590 3.796922 1.102841 2.507191 6 7 8 9 10 6 H 0.000000 7 C 3.144512 0.000000 8 C 3.372391 1.488539 0.000000 9 C 3.906993 2.336633 1.413335 0.000000 10 C 4.050487 2.279735 2.326866 1.488476 0.000000 11 O 3.619122 1.407976 2.357779 2.364634 1.410965 12 O 4.897017 3.408174 3.536043 2.501059 1.221315 13 O 3.338935 1.220737 2.500804 3.544636 3.410172 14 C 3.503669 3.874348 2.637901 2.920808 4.206017 15 C 3.972354 4.349077 3.146606 2.677203 3.829522 16 H 4.311599 3.914624 2.511489 2.918436 4.352615 17 H 3.939392 4.849589 3.695480 4.040870 5.295529 18 H 4.357118 5.324332 4.205530 3.753802 4.774818 19 H 4.981713 4.793680 3.452907 2.770721 4.027973 20 H 2.509358 3.072461 2.550455 3.635772 4.517399 21 H 4.822342 3.364863 2.241377 1.093703 2.258322 22 H 4.012230 2.257810 1.092812 2.228017 3.335217 23 H 4.299379 4.395583 3.678527 2.550672 2.851182 11 12 13 14 15 11 O 0.000000 12 O 2.237595 0.000000 13 O 2.237927 4.444233 0.000000 14 C 4.629814 5.186696 4.643871 0.000000 15 C 4.654396 4.522535 5.349583 1.541159 0.000000 16 H 4.784157 5.386618 4.677706 1.123270 2.195951 17 H 5.667783 6.246995 5.482110 1.125170 2.179483 18 H 5.591209 5.345305 6.263033 2.193541 1.126597 19 H 5.038770 4.627540 5.872667 2.191686 1.121427 20 H 4.236488 5.669105 3.265597 2.199600 3.521312 21 H 3.359650 2.935492 4.553598 3.074850 2.544826 22 H 3.339722 4.519518 2.944707 2.574519 3.443040 23 H 3.993456 2.966770 5.524996 3.505437 2.210982 16 17 18 19 20 16 H 0.000000 17 H 1.798907 0.000000 18 H 2.996768 2.293798 0.000000 19 H 2.317764 2.821072 1.802034 0.000000 20 H 2.533223 2.543438 4.126034 4.270862 0.000000 21 H 2.882673 4.135797 3.600543 2.190077 4.302611 22 H 2.045150 3.502799 4.481140 3.603177 2.427549 23 H 4.068497 4.290003 2.638251 2.480295 4.886939 21 22 23 21 H 0.000000 22 H 2.688184 0.000000 23 H 2.517701 4.454591 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 -0.836258 -0.569222 1.504849 2 6 0 -0.883860 0.828442 1.402995 3 6 0 -1.325766 1.388798 0.202307 4 6 0 -1.265611 -1.308959 0.404059 5 1 0 -0.351194 -1.051217 2.366219 6 1 0 -0.450985 1.445316 2.205312 7 6 0 1.506098 1.103897 -0.232150 8 6 0 0.291631 0.723112 -1.004043 9 6 0 0.217518 -0.688268 -0.998673 10 6 0 1.413935 -1.173826 -0.258144 11 8 0 2.157043 -0.066429 0.202598 12 8 0 1.860507 -2.276574 0.017776 13 8 0 2.023240 2.164219 0.081664 14 6 0 -2.324126 0.711231 -0.663164 15 6 0 -2.394601 -0.809728 -0.424655 16 1 0 -2.100287 0.921065 -1.743720 17 1 0 -3.337902 1.154738 -0.459285 18 1 0 -3.344096 -1.063055 0.126259 19 1 0 -2.442542 -1.346582 -1.408061 20 1 0 -1.227150 2.477773 0.053921 21 1 0 -0.278993 -1.313367 -1.746278 22 1 0 -0.105320 1.368824 -1.791268 23 1 0 -1.081603 -2.396082 0.380307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2513502 0.8655443 0.6567372 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 469.1898229254 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009495 0.001393 -0.003052 Ang= -1.15 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) = -0.494432847652E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9990 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 0.001710867 0.002030116 -0.013545415 2 6 -0.003952275 0.003028850 0.011432316 3 6 0.008765861 -0.000537596 -0.001644338 4 6 0.002049657 -0.004877795 0.004387874 5 1 0.000290488 -0.000765580 0.000129415 6 1 -0.000311134 -0.001599705 -0.001559282 7 6 -0.000333758 -0.000561935 -0.000276925 8 6 -0.004415070 0.002238010 -0.002259756 9 6 0.002349271 0.003914163 0.004497345 10 6 0.000572950 -0.000332244 0.001654956 11 8 -0.000926851 -0.000502815 0.000617748 12 8 0.000365178 0.000080373 -0.001364957 13 8 0.000143975 -0.000277264 0.001070070 14 6 -0.011058833 0.003909744 0.011995991 15 6 -0.000816767 -0.000134373 -0.012526823 16 1 -0.002178483 0.000505864 0.000520630 17 1 0.000296706 0.000574632 0.000413574 18 1 -0.000102339 -0.000883282 -0.001798245 19 1 0.000631786 0.000321260 -0.000320561 20 1 0.000195429 -0.000117501 -0.000414540 21 1 0.002933312 -0.002456454 -0.000375374 22 1 0.004048679 -0.002982493 -0.001119394 23 1 -0.000258649 -0.000573975 0.000485691 ------------------------------------------------------------------- Cartesian Forces: Max 0.013545415 RMS 0.003900445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011313242 RMS 0.001861337 Search for a saddle point. Step number 18 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 13 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06132 -0.00031 0.00223 0.00814 0.01152 Eigenvalues --- 0.01280 0.01457 0.01496 0.01675 0.01828 Eigenvalues --- 0.02181 0.02272 0.02681 0.02840 0.03644 Eigenvalues --- 0.03952 0.04100 0.04170 0.04664 0.04749 Eigenvalues --- 0.05014 0.05248 0.05327 0.06050 0.06216 Eigenvalues --- 0.06872 0.07150 0.07257 0.08483 0.08928 Eigenvalues --- 0.09934 0.10625 0.11379 0.12098 0.12872 Eigenvalues --- 0.13438 0.15504 0.16108 0.20548 0.22295 Eigenvalues --- 0.23526 0.27789 0.28084 0.32451 0.34057 Eigenvalues --- 0.35267 0.37439 0.39252 0.39409 0.39620 Eigenvalues --- 0.41074 0.41106 0.41597 0.42784 0.43585 Eigenvalues --- 0.44456 0.45181 0.56233 0.64678 0.71605 Eigenvalues --- 0.77986 1.40082 1.40939 Eigenvectors required to have negative eigenvalues: R9 R6 D68 R1 D9 1 -0.52508 -0.49293 -0.20454 -0.16644 -0.15287 D58 D66 D55 R21 D15 1 0.14345 0.14344 0.13974 -0.12788 0.12629 RFO step: Lambda0=4.697983370D-04 Lambda=-4.91809586D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.07560293 RMS(Int)= 0.00277852 Iteration 2 RMS(Cart)= 0.00343272 RMS(Int)= 0.00095646 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00095645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64973 -0.01055 0.00000 -0.02359 -0.02431 2.62543 R2 2.63432 0.00317 0.00000 -0.00689 -0.00751 2.62681 R3 2.07832 -0.00029 0.00000 0.00909 0.00909 2.08741 R4 2.63949 -0.00108 0.00000 -0.01288 -0.01296 2.62653 R5 2.08010 -0.00063 0.00000 -0.00124 -0.00124 2.07886 R6 4.01512 0.00234 0.00000 0.05200 0.05141 4.06653 R7 2.80601 0.00730 0.00000 0.02466 0.02398 2.82999 R8 2.08523 0.00046 0.00000 -0.00303 -0.00303 2.08220 R9 4.03207 0.00058 0.00000 0.18405 0.18491 4.21698 R10 2.80967 0.00454 0.00000 0.00971 0.01044 2.82011 R11 2.08407 0.00056 0.00000 -0.00034 -0.00034 2.08373 R12 2.81293 -0.00050 0.00000 0.01036 0.00986 2.82279 R13 2.66069 0.00056 0.00000 0.00372 0.00321 2.66390 R14 2.30686 -0.00077 0.00000 0.00037 0.00037 2.30723 R15 2.67082 0.00129 0.00000 -0.01323 -0.01218 2.65864 R16 2.06511 0.00114 0.00000 0.00449 0.00449 2.06960 R17 2.81281 -0.00011 0.00000 -0.02095 -0.02034 2.79248 R18 2.06680 -0.00061 0.00000 0.00005 0.00005 2.06685 R19 2.66634 -0.00087 0.00000 0.00791 0.00808 2.67442 R20 2.30795 -0.00124 0.00000 -0.00127 -0.00127 2.30668 R21 2.91237 -0.01131 0.00000 -0.03447 -0.03442 2.87795 R22 2.12267 -0.00074 0.00000 -0.00047 -0.00047 2.12220 R23 2.12626 -0.00023 0.00000 0.00095 0.00095 2.12721 R24 2.12896 -0.00067 0.00000 -0.00278 -0.00278 2.12618 R25 2.11919 -0.00059 0.00000 0.00329 0.00329 2.12248 A1 2.05006 0.00135 0.00000 0.02241 0.02157 2.07163 A2 2.10448 -0.00027 0.00000 -0.01652 -0.01606 2.08843 A3 2.11968 -0.00110 0.00000 -0.00644 -0.00607 2.11362 A4 2.06357 0.00092 0.00000 0.00159 0.00078 2.06435 A5 2.08555 0.00165 0.00000 0.04887 0.04815 2.13370 A6 2.12487 -0.00262 0.00000 -0.05796 -0.05803 2.06685 A7 1.69264 -0.00192 0.00000 -0.02659 -0.02465 1.66799 A8 2.13021 -0.00215 0.00000 -0.04551 -0.04547 2.08474 A9 2.07515 0.00044 0.00000 0.02616 0.02496 2.10011 A10 1.60873 0.00427 0.00000 0.07494 0.07271 1.68144 A11 1.73637 -0.00057 0.00000 -0.01707 -0.01618 1.72019 A12 2.01754 0.00106 0.00000 0.00735 0.00812 2.02567 A13 1.72205 -0.00216 0.00000 -0.00836 -0.00824 1.71381 A14 2.08958 -0.00293 0.00000 0.00055 -0.00009 2.08949 A15 2.08140 0.00138 0.00000 -0.00586 -0.00589 2.07551 A16 1.63455 0.00491 0.00000 -0.00670 -0.00723 1.62732 A17 1.72806 -0.00133 0.00000 0.00588 0.00633 1.73439 A18 2.03273 0.00097 0.00000 0.00942 0.01000 2.04272 A19 1.90148 -0.00014 0.00000 0.00741 0.00657 1.90805 A20 2.34778 0.00091 0.00000 -0.00520 -0.00481 2.34298 A21 2.03393 -0.00077 0.00000 -0.00223 -0.00183 2.03210 A22 1.81987 -0.00007 0.00000 -0.00684 -0.00687 1.81299 A23 1.84502 0.00005 0.00000 0.04800 0.04647 1.89149 A24 1.51814 0.00169 0.00000 -0.01697 -0.01696 1.50118 A25 1.87158 -0.00083 0.00000 -0.02630 -0.02477 1.84681 A26 2.11619 -0.00061 0.00000 -0.02177 -0.02192 2.09427 A27 2.18187 0.00056 0.00000 0.03768 0.03628 2.21815 A28 1.90651 -0.00163 0.00000 -0.06375 -0.06349 1.84302 A29 1.70797 0.00062 0.00000 -0.07168 -0.07032 1.63766 A30 1.53835 0.00176 0.00000 0.08711 0.08670 1.62505 A31 1.86033 0.00094 0.00000 0.03772 0.03534 1.89566 A32 2.20429 -0.00104 0.00000 -0.01321 -0.01264 2.19165 A33 2.11592 -0.00034 0.00000 -0.00928 -0.00800 2.10792 A34 1.90684 -0.00101 0.00000 -0.01917 -0.01835 1.88849 A35 2.34737 0.00129 0.00000 0.01741 0.01697 2.36435 A36 2.02897 -0.00027 0.00000 0.00176 0.00132 2.03029 A37 1.88395 0.00106 0.00000 0.00203 0.00170 1.88564 A38 1.97238 0.00016 0.00000 0.02903 0.02505 1.99743 A39 1.91927 0.00110 0.00000 -0.01276 -0.01175 1.90753 A40 1.89685 -0.00008 0.00000 -0.02837 -0.02704 1.86981 A41 1.92021 -0.00173 0.00000 -0.01253 -0.01157 1.90864 A42 1.89627 0.00070 0.00000 0.00623 0.00803 1.90430 A43 1.85482 -0.00016 0.00000 0.01784 0.01706 1.87188 A44 1.96374 0.00079 0.00000 0.00273 -0.00022 1.96351 A45 1.86701 0.00055 0.00000 0.01595 0.01638 1.88340 A46 1.93960 0.00003 0.00000 -0.01876 -0.01766 1.92193 A47 1.91360 -0.00107 0.00000 0.01226 0.01354 1.92715 A48 1.91632 -0.00060 0.00000 -0.00920 -0.00910 1.90722 A49 1.85996 0.00029 0.00000 -0.00207 -0.00234 1.85762 D1 -0.02553 0.00018 0.00000 -0.00652 -0.00744 -0.03297 D2 -3.02444 0.00075 0.00000 0.05627 0.05755 -2.96688 D3 2.97468 -0.00008 0.00000 -0.01128 -0.01213 2.96255 D4 -0.02423 0.00049 0.00000 0.05151 0.05286 0.02863 D5 1.11820 0.00243 0.00000 0.01111 0.01092 1.12912 D6 -0.61454 -0.00132 0.00000 0.02391 0.02439 -0.59014 D7 2.95924 -0.00007 0.00000 0.01105 0.01151 2.97075 D8 -1.88070 0.00261 0.00000 0.01675 0.01649 -1.86421 D9 2.66975 -0.00114 0.00000 0.02956 0.02997 2.69972 D10 -0.03966 0.00012 0.00000 0.01669 0.01709 -0.02257 D11 -1.15353 -0.00134 0.00000 -0.01033 -0.00978 -1.16332 D12 0.53931 0.00210 0.00000 0.05307 0.05164 0.59095 D13 -2.98450 0.00037 0.00000 0.01861 0.01801 -2.96649 D14 1.84199 -0.00154 0.00000 -0.06529 -0.06331 1.77868 D15 -2.74835 0.00189 0.00000 -0.00189 -0.00189 -2.75024 D16 0.01102 0.00017 0.00000 -0.03634 -0.03552 -0.02449 D17 -0.85504 0.00073 0.00000 0.06483 0.06518 -0.78985 D18 1.11543 -0.00020 0.00000 0.05174 0.05299 1.16842 D19 -2.97575 0.00092 0.00000 0.09254 0.09272 -2.88303 D20 -2.99590 0.00243 0.00000 0.10159 0.10260 -2.89330 D21 -1.02543 0.00150 0.00000 0.08849 0.09040 -0.93502 D22 1.16657 0.00262 0.00000 0.12930 0.13014 1.29671 D23 1.25567 0.00054 0.00000 0.08083 0.08120 1.33687 D24 -3.05704 -0.00039 0.00000 0.06773 0.06900 -2.98804 D25 -0.86504 0.00073 0.00000 0.10854 0.10873 -0.75631 D26 -0.38874 -0.00216 0.00000 -0.12343 -0.12316 -0.51190 D27 -2.54190 -0.00085 0.00000 -0.11834 -0.11702 -2.65893 D28 1.71759 -0.00122 0.00000 -0.11654 -0.11605 1.60154 D29 1.35010 -0.00202 0.00000 -0.11355 -0.11546 1.23464 D30 -0.80306 -0.00070 0.00000 -0.10846 -0.10933 -0.91239 D31 -2.82674 -0.00108 0.00000 -0.10666 -0.10836 -2.93511 D32 3.12334 -0.00039 0.00000 -0.09438 -0.09502 3.02832 D33 0.97018 0.00092 0.00000 -0.08929 -0.08889 0.88129 D34 -1.05351 0.00055 0.00000 -0.08749 -0.08792 -1.14143 D35 -0.88279 -0.00034 0.00000 0.05354 0.05148 -0.83131 D36 1.04923 0.00049 0.00000 0.04657 0.04870 1.09793 D37 -3.11720 0.00043 0.00000 0.04625 0.04632 -3.07087 D38 1.22588 -0.00264 0.00000 0.05127 0.04858 1.27445 D39 -3.12529 -0.00180 0.00000 0.04430 0.04580 -3.07949 D40 -1.00853 -0.00187 0.00000 0.04399 0.04342 -0.96511 D41 -3.00594 -0.00082 0.00000 0.06040 0.05824 -2.94770 D42 -1.07392 0.00002 0.00000 0.05343 0.05547 -1.01846 D43 1.04283 -0.00004 0.00000 0.05312 0.05309 1.09592 D44 0.71564 0.00061 0.00000 -0.10328 -0.10242 0.61322 D45 -1.38679 0.00111 0.00000 -0.13061 -0.13024 -1.51702 D46 2.87270 0.00042 0.00000 -0.12747 -0.12740 2.74530 D47 -1.06705 0.00074 0.00000 -0.08962 -0.08850 -1.15555 D48 3.11371 0.00124 0.00000 -0.11695 -0.11631 2.99740 D49 1.09001 0.00056 0.00000 -0.11381 -0.11348 0.97653 D50 -2.84645 -0.00048 0.00000 -0.09437 -0.09354 -2.94000 D51 1.33431 0.00002 0.00000 -0.12170 -0.12136 1.21295 D52 -0.68938 -0.00066 0.00000 -0.11856 -0.11853 -0.80791 D53 1.97086 -0.00062 0.00000 0.01833 0.01761 1.98847 D54 0.01949 -0.00032 0.00000 -0.02199 -0.02148 -0.00198 D55 -2.65058 0.00119 0.00000 -0.01330 -0.01344 -2.66402 D56 -1.17183 -0.00081 0.00000 0.00610 0.00544 -1.16639 D57 -3.12320 -0.00051 0.00000 -0.03422 -0.03364 3.12634 D58 0.48991 0.00100 0.00000 -0.02553 -0.02561 0.46430 D59 0.00113 0.00015 0.00000 -0.00840 -0.00861 -0.00747 D60 -3.13958 0.00031 0.00000 0.00135 0.00113 -3.13845 D61 -0.13623 0.00119 0.00000 -0.05166 -0.05027 -0.18650 D62 -1.96495 0.00072 0.00000 0.03843 0.03965 -1.92530 D63 1.64988 0.00167 0.00000 0.00583 0.00664 1.65651 D64 1.79787 0.00079 0.00000 -0.04932 -0.04880 1.74908 D65 -0.03084 0.00032 0.00000 0.04076 0.04112 0.01028 D66 -2.69920 0.00126 0.00000 0.00816 0.00811 -2.69109 D67 -1.83771 -0.00122 0.00000 -0.07983 -0.07950 -1.91721 D68 2.61676 -0.00169 0.00000 0.01026 0.01041 2.62717 D69 -0.05160 -0.00074 0.00000 -0.02235 -0.02260 -0.07420 D70 -1.93673 0.00101 0.00000 0.03839 0.03876 -1.89796 D71 1.20484 0.00121 0.00000 0.05108 0.05152 1.25635 D72 0.03268 -0.00025 0.00000 -0.04736 -0.04791 -0.01523 D73 -3.10894 -0.00005 0.00000 -0.03467 -0.03515 3.13909 D74 2.73023 -0.00139 0.00000 -0.01900 -0.01912 2.71111 D75 -0.41139 -0.00119 0.00000 -0.00632 -0.00636 -0.41776 D76 -0.02054 0.00006 0.00000 0.03448 0.03426 0.01372 D77 3.12108 -0.00010 0.00000 0.02439 0.02428 -3.13783 D78 -0.20859 0.00053 0.00000 0.13726 0.13791 -0.07068 D79 1.86678 0.00100 0.00000 0.16726 0.16780 2.03458 D80 -2.37856 0.00037 0.00000 0.16656 0.16749 -2.21107 D81 1.94405 0.00079 0.00000 0.13206 0.13169 2.07574 D82 -2.26376 0.00125 0.00000 0.16205 0.16158 -2.10217 D83 -0.22591 0.00063 0.00000 0.16136 0.16127 -0.06464 D84 -2.31526 0.00004 0.00000 0.15007 0.15027 -2.16500 D85 -0.23989 0.00050 0.00000 0.18006 0.18016 -0.05973 D86 1.79796 -0.00012 0.00000 0.17937 0.17985 1.97780 Item Value Threshold Converged? Maximum Force 0.011313 0.000450 NO RMS Force 0.001861 0.000300 NO Maximum Displacement 0.356540 0.001800 NO RMS Displacement 0.075155 0.001200 NO Predicted change in Energy=-3.599022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396870 1.370176 0.622312 2 6 0 -0.195892 1.342087 -0.752103 3 6 0 -0.735115 0.284474 -1.474953 4 6 0 -1.158993 0.364894 1.206095 5 1 0 0.157761 2.097991 1.241050 6 1 0 0.522598 2.006925 -1.254043 7 6 0 1.887317 -0.615858 -0.628669 8 6 0 0.524671 -1.227344 -0.604267 9 6 0 0.186916 -1.357038 0.755306 10 6 0 1.300254 -0.828154 1.570415 11 8 0 2.323542 -0.395717 0.693612 12 8 0 1.520849 -0.701244 2.764232 13 8 0 2.662101 -0.296927 -1.516741 14 6 0 -2.037035 -0.315462 -1.041606 15 6 0 -2.305437 -0.225251 0.454786 16 1 0 -2.074996 -1.391019 -1.362404 17 1 0 -2.852939 0.227150 -1.595694 18 1 0 -3.212782 0.409774 0.653231 19 1 0 -2.541268 -1.249190 0.851568 20 1 0 -0.462026 0.136618 -2.532136 21 1 0 -0.512024 -2.088842 1.170258 22 1 0 0.197040 -1.867595 -1.430203 23 1 0 -1.187310 0.287635 2.305682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389315 0.000000 3 C 2.385725 1.389899 0.000000 4 C 1.390045 2.391026 2.715540 0.000000 5 H 1.104611 2.160815 3.385668 2.176852 0.000000 6 H 2.184395 1.100083 2.144174 3.402395 2.523270 7 C 3.275179 2.861564 2.898956 3.688935 3.721853 8 C 3.016761 2.672647 2.151918 2.940639 3.820690 9 C 2.792166 3.115140 2.918691 2.231531 3.489129 10 C 2.934584 3.513188 3.828177 2.757533 3.158495 11 O 3.244087 3.384908 3.810606 3.601280 3.347966 12 O 3.543479 4.414409 4.902214 3.278108 3.466093 13 O 4.088041 3.382183 3.446861 4.738418 4.428630 14 C 2.880997 2.494210 1.497567 2.507190 3.981507 15 C 2.493207 2.891938 2.539610 1.492337 3.476061 16 H 3.792019 3.372442 2.148307 3.243375 4.892480 17 H 3.501191 3.002436 2.122037 3.276957 4.539986 18 H 2.975347 3.456268 3.268593 2.127374 3.815254 19 H 3.392946 3.845421 3.320695 2.154447 4.317415 20 H 3.387692 2.166219 1.101851 3.809494 4.297448 21 H 3.504042 3.945463 3.560834 2.537848 4.240659 22 H 3.879267 3.303978 2.345702 3.711186 4.781528 23 H 2.151842 3.383020 3.807583 1.102661 2.494001 6 7 8 9 10 6 H 0.000000 7 C 3.022009 0.000000 8 C 3.298895 1.493759 0.000000 9 C 3.932736 2.314325 1.406890 0.000000 10 C 4.076762 2.285976 2.343102 1.477715 0.000000 11 O 3.579029 1.409674 2.368973 2.343740 1.415240 12 O 4.947446 3.413704 3.551893 2.499045 1.220642 13 O 3.155030 1.220933 2.503376 3.523148 3.415752 14 C 3.462706 3.957436 2.754112 3.042981 4.268841 15 C 3.987541 4.348061 3.183598 2.753739 3.822188 16 H 4.278464 4.103555 2.712901 3.098725 4.506724 17 H 3.831262 4.910787 3.808770 4.156630 5.327938 18 H 4.487945 5.357817 4.269662 3.832752 4.768772 19 H 4.941979 4.712174 3.394101 2.732012 3.930815 20 H 2.470031 3.115898 2.559422 3.668707 4.568079 21 H 4.870625 3.341057 2.228420 1.093728 2.243616 22 H 3.892162 2.250853 1.095186 2.244376 3.361730 23 H 4.307132 4.345118 3.700520 2.645205 2.823752 11 12 13 14 15 11 O 0.000000 12 O 2.241681 0.000000 13 O 2.238312 4.448895 0.000000 14 C 4.693832 5.224152 4.723132 0.000000 15 C 4.638269 4.494504 5.344949 1.522946 0.000000 16 H 4.956306 5.516794 4.864251 1.123021 2.171243 17 H 5.694281 6.245069 5.540447 1.125673 2.169999 18 H 5.594759 5.300749 6.302575 2.186508 1.125128 19 H 4.941634 4.523199 5.795752 2.170301 1.123167 20 H 4.295140 5.717108 3.313481 2.215109 3.528571 21 H 3.336810 2.932364 4.528355 3.219142 2.683505 22 H 3.346495 4.550399 2.924211 2.747948 3.537353 23 H 3.923242 2.919293 5.456244 3.505723 2.222403 16 17 18 19 20 16 H 0.000000 17 H 1.810549 0.000000 18 H 2.932609 2.284842 0.000000 19 H 2.266980 2.875032 1.800675 0.000000 20 H 2.510700 2.569354 4.217562 4.206324 0.000000 21 H 3.056831 4.300487 3.715439 2.219101 4.320057 22 H 2.322471 3.703743 4.599347 3.617629 2.380230 23 H 4.130463 4.242489 2.616878 2.511868 4.894214 21 22 23 21 H 0.000000 22 H 2.704463 0.000000 23 H 2.718978 4.529711 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 -0.796839 -0.466254 1.508062 2 6 0 -0.908074 0.907154 1.330372 3 6 0 -1.389557 1.376902 0.114096 4 6 0 -1.207791 -1.307629 0.480719 5 1 0 -0.262676 -0.861760 2.390338 6 1 0 -0.457171 1.627854 2.028556 7 6 0 1.476409 1.118804 -0.237426 8 6 0 0.292165 0.706552 -1.049171 9 6 0 0.298572 -0.700323 -1.049569 10 6 0 1.448260 -1.166979 -0.247016 11 8 0 2.149734 -0.031064 0.222597 12 8 0 1.903807 -2.254015 0.070471 13 8 0 1.958753 2.194530 0.080120 14 6 0 -2.426010 0.585750 -0.622485 15 6 0 -2.363425 -0.916235 -0.378577 16 1 0 -2.334376 0.788227 -1.723295 17 1 0 -3.431807 0.970680 -0.294853 18 1 0 -3.304851 -1.271727 0.124667 19 1 0 -2.309489 -1.450161 -1.365247 20 1 0 -1.338291 2.450774 -0.127247 21 1 0 -0.140717 -1.338365 -1.821688 22 1 0 -0.087683 1.365534 -1.837138 23 1 0 -0.973539 -2.383118 0.546378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2504979 0.8613581 0.6529716 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 468.5385364886 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 0.017154 -0.000790 -0.013910 Ang= 2.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.493183767657E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9990 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 -0.001194254 0.002871132 0.013012516 2 6 0.004872008 -0.004143249 -0.014183729 3 6 -0.009991875 0.001520998 0.001458274 4 6 -0.004671796 0.004479885 0.001515192 5 1 -0.000748002 -0.002446231 -0.000140912 6 1 0.000748611 0.003329052 0.002718459 7 6 0.001291011 0.001873764 -0.000411778 8 6 0.004885394 -0.005364090 0.006996524 9 6 -0.007504124 -0.002106963 -0.004924665 10 6 0.006092818 0.001284100 -0.003694004 11 8 -0.001129023 0.000365397 -0.000599539 12 8 0.000252339 0.000079834 -0.001132448 13 8 -0.000062774 -0.000310339 0.001358740 14 6 0.002499689 -0.000368078 -0.002864002 15 6 0.006969385 -0.002366870 0.000418413 16 1 -0.000726035 0.000414626 -0.000698561 17 1 0.000012497 -0.000701340 -0.000015817 18 1 0.000708601 0.000515101 -0.001205111 19 1 -0.000514023 0.000622961 0.000743097 20 1 0.000089001 -0.000313906 0.000125336 21 1 -0.001778890 0.003916679 0.000252038 22 1 -0.000272011 -0.000039039 0.001809848 23 1 0.000171453 -0.003113423 -0.000537872 ------------------------------------------------------------------- Cartesian Forces: Max 0.014183729 RMS 0.003711831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010351648 RMS 0.001609207 Search for a saddle point. Step number 19 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06276 -0.00189 0.00308 0.00834 0.01201 Eigenvalues --- 0.01321 0.01492 0.01560 0.01677 0.01834 Eigenvalues --- 0.02209 0.02327 0.02824 0.02892 0.03686 Eigenvalues --- 0.03952 0.04101 0.04196 0.04670 0.04760 Eigenvalues --- 0.05116 0.05280 0.05330 0.06041 0.06245 Eigenvalues --- 0.06915 0.07156 0.07265 0.08579 0.09128 Eigenvalues --- 0.10080 0.10596 0.11473 0.12073 0.12941 Eigenvalues --- 0.13529 0.15606 0.16199 0.20583 0.22305 Eigenvalues --- 0.23596 0.27914 0.28216 0.32669 0.34183 Eigenvalues --- 0.35318 0.37471 0.39253 0.39410 0.39651 Eigenvalues --- 0.41078 0.41115 0.41683 0.42872 0.43593 Eigenvalues --- 0.44511 0.45200 0.56325 0.64787 0.71684 Eigenvalues --- 0.78099 1.40086 1.40945 Eigenvectors required to have negative eigenvalues: R9 R6 D68 R1 D9 1 -0.53312 -0.49381 -0.20594 -0.16943 -0.15812 D66 D58 D55 D62 D75 1 0.14194 0.14190 0.13508 -0.13043 -0.12467 RFO step: Lambda0=3.786295202D-04 Lambda=-5.13635348D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.955 Iteration 1 RMS(Cart)= 0.08194551 RMS(Int)= 0.00354828 Iteration 2 RMS(Cart)= 0.00455414 RMS(Int)= 0.00111000 Iteration 3 RMS(Cart)= 0.00001024 RMS(Int)= 0.00110997 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62543 0.01035 0.00000 0.04933 0.04958 2.67500 R2 2.62681 -0.00258 0.00000 0.00472 0.00453 2.63134 R3 2.08741 -0.00207 0.00000 -0.02447 -0.02447 2.06294 R4 2.62653 0.00194 0.00000 0.00953 0.00998 2.63651 R5 2.07886 0.00126 0.00000 -0.00358 -0.00358 2.07528 R6 4.06653 0.00395 0.00000 0.03077 0.03039 4.09693 R7 2.82999 -0.00332 0.00000 -0.02026 -0.02016 2.80983 R8 2.08220 -0.00006 0.00000 0.00149 0.00149 2.08369 R9 4.21698 -0.00166 0.00000 -0.14870 -0.14879 4.06819 R10 2.82011 -0.00298 0.00000 -0.01138 -0.01110 2.80901 R11 2.08373 -0.00032 0.00000 0.00051 0.00051 2.08424 R12 2.82279 0.00143 0.00000 -0.00905 -0.00914 2.81365 R13 2.66390 -0.00291 0.00000 -0.00183 -0.00181 2.66208 R14 2.30723 -0.00111 0.00000 -0.00167 -0.00167 2.30556 R15 2.65864 -0.00430 0.00000 -0.00841 -0.00908 2.64956 R16 2.06960 -0.00126 0.00000 -0.00184 -0.00184 2.06777 R17 2.79248 0.00350 0.00000 0.03411 0.03416 2.82664 R18 2.06685 -0.00139 0.00000 -0.00527 -0.00527 2.06158 R19 2.67442 -0.00189 0.00000 -0.01543 -0.01533 2.65909 R20 2.30668 -0.00105 0.00000 -0.00041 -0.00041 2.30627 R21 2.87795 0.00118 0.00000 -0.01422 -0.01383 2.86413 R22 2.12220 -0.00017 0.00000 -0.00068 -0.00068 2.12152 R23 2.12721 -0.00034 0.00000 0.00158 0.00158 2.12879 R24 2.12618 -0.00049 0.00000 -0.00027 -0.00027 2.12591 R25 2.12248 -0.00020 0.00000 0.00257 0.00257 2.12505 A1 2.07163 -0.00106 0.00000 -0.00518 -0.00659 2.06504 A2 2.08843 0.00169 0.00000 0.01877 0.01932 2.10774 A3 2.11362 -0.00070 0.00000 -0.01696 -0.01652 2.09710 A4 2.06435 -0.00186 0.00000 -0.01817 -0.01934 2.04501 A5 2.13370 -0.00309 0.00000 -0.06449 -0.06523 2.06847 A6 2.06685 0.00509 0.00000 0.09375 0.09390 2.16075 A7 1.66799 -0.00004 0.00000 0.01529 0.01594 1.68393 A8 2.08474 0.00156 0.00000 0.00470 0.00331 2.08805 A9 2.10011 -0.00048 0.00000 0.00511 0.00520 2.10532 A10 1.68144 -0.00138 0.00000 0.00269 0.00158 1.68302 A11 1.72019 0.00051 0.00000 -0.02668 -0.02649 1.69370 A12 2.02567 -0.00072 0.00000 -0.00645 -0.00516 2.02050 A13 1.71381 0.00067 0.00000 0.02444 0.02489 1.73870 A14 2.08949 0.00075 0.00000 0.01666 0.01531 2.10481 A15 2.07551 -0.00049 0.00000 0.01663 0.01693 2.09244 A16 1.62732 -0.00276 0.00000 -0.05255 -0.05323 1.57409 A17 1.73439 0.00032 0.00000 -0.02197 -0.02261 1.71178 A18 2.04272 0.00047 0.00000 -0.01345 -0.01369 2.02904 A19 1.90805 0.00002 0.00000 -0.01370 -0.01442 1.89363 A20 2.34298 0.00091 0.00000 0.01872 0.01907 2.36204 A21 2.03210 -0.00093 0.00000 -0.00509 -0.00475 2.02735 A22 1.81299 -0.00004 0.00000 -0.05979 -0.05905 1.75395 A23 1.89149 -0.00162 0.00000 -0.03486 -0.03616 1.85532 A24 1.50118 0.00044 0.00000 0.08820 0.08901 1.59019 A25 1.84681 0.00193 0.00000 0.03934 0.03942 1.88623 A26 2.09427 -0.00037 0.00000 -0.04572 -0.04475 2.04952 A27 2.21815 -0.00105 0.00000 0.00000 -0.00071 2.21744 A28 1.84302 0.00322 0.00000 0.05460 0.05432 1.89734 A29 1.63766 0.00045 0.00000 0.05831 0.06002 1.69767 A30 1.62505 -0.00271 0.00000 -0.07748 -0.07762 1.54743 A31 1.89566 -0.00287 0.00000 -0.04594 -0.04709 1.84857 A32 2.19165 0.00045 0.00000 0.00268 0.00295 2.19460 A33 2.10792 0.00220 0.00000 0.03438 0.03539 2.14331 A34 1.88849 0.00181 0.00000 0.02377 0.02321 1.91171 A35 2.36435 -0.00033 0.00000 -0.01886 -0.01869 2.34566 A36 2.03029 -0.00147 0.00000 -0.00468 -0.00451 2.02577 A37 1.88564 -0.00087 0.00000 -0.00241 -0.00319 1.88245 A38 1.99743 -0.00085 0.00000 -0.00590 -0.01058 1.98685 A39 1.90753 0.00017 0.00000 0.00000 0.00135 1.90887 A40 1.86981 0.00053 0.00000 -0.00158 -0.00006 1.86975 A41 1.90864 0.00036 0.00000 0.01228 0.01444 1.92307 A42 1.90430 0.00038 0.00000 0.00176 0.00229 1.90658 A43 1.87188 -0.00059 0.00000 -0.00713 -0.00784 1.86404 A44 1.96351 0.00264 0.00000 0.02251 0.01768 1.98120 A45 1.88340 -0.00089 0.00000 0.01094 0.01241 1.89580 A46 1.92193 -0.00075 0.00000 -0.00884 -0.00742 1.91451 A47 1.92715 -0.00123 0.00000 -0.02197 -0.02102 1.90613 A48 1.90722 -0.00040 0.00000 0.00832 0.01005 1.91727 A49 1.85762 0.00051 0.00000 -0.01318 -0.01390 1.84372 D1 -0.03297 0.00077 0.00000 0.06507 0.06447 0.03151 D2 -2.96688 -0.00068 0.00000 -0.00849 -0.00530 -2.97219 D3 2.96255 0.00015 0.00000 0.03790 0.03626 2.99881 D4 0.02863 -0.00130 0.00000 -0.03565 -0.03352 -0.00489 D5 1.12912 -0.00130 0.00000 -0.03697 -0.03756 1.09156 D6 -0.59014 0.00137 0.00000 0.00626 0.00661 -0.58353 D7 2.97075 -0.00065 0.00000 -0.04291 -0.04350 2.92725 D8 -1.86421 -0.00088 0.00000 -0.01251 -0.01263 -1.87684 D9 2.69972 0.00179 0.00000 0.03072 0.03154 2.73125 D10 -0.02257 -0.00023 0.00000 -0.01846 -0.01858 -0.04115 D11 -1.16332 0.00003 0.00000 -0.01349 -0.01282 -1.17614 D12 0.59095 -0.00128 0.00000 -0.00033 -0.00074 0.59021 D13 -2.96649 -0.00044 0.00000 0.00731 0.00732 -2.95917 D14 1.77868 0.00047 0.00000 0.03863 0.04090 1.81958 D15 -2.75024 -0.00085 0.00000 0.05178 0.05298 -2.69726 D16 -0.02449 0.00000 0.00000 0.05943 0.06104 0.03654 D17 -0.78985 -0.00035 0.00000 -0.05531 -0.05607 -0.84593 D18 1.16842 0.00116 0.00000 -0.05244 -0.05062 1.11780 D19 -2.88303 -0.00007 0.00000 -0.02604 -0.02544 -2.90847 D20 -2.89330 -0.00169 0.00000 -0.06345 -0.06283 -2.95613 D21 -0.93502 -0.00018 0.00000 -0.06058 -0.05738 -0.99240 D22 1.29671 -0.00141 0.00000 -0.03418 -0.03220 1.26451 D23 1.33687 -0.00074 0.00000 -0.05196 -0.05265 1.28422 D24 -2.98804 0.00077 0.00000 -0.04909 -0.04719 -3.03524 D25 -0.75631 -0.00047 0.00000 -0.02269 -0.02201 -0.77832 D26 -0.51190 0.00015 0.00000 -0.13337 -0.13214 -0.64404 D27 -2.65893 0.00015 0.00000 -0.14525 -0.14451 -2.80343 D28 1.60154 0.00047 0.00000 -0.13601 -0.13595 1.46559 D29 1.23464 -0.00038 0.00000 -0.11291 -0.11182 1.12282 D30 -0.91239 -0.00038 0.00000 -0.12479 -0.12418 -1.03657 D31 -2.93511 -0.00006 0.00000 -0.11555 -0.11562 -3.05073 D32 3.02832 -0.00069 0.00000 -0.14325 -0.14212 2.88620 D33 0.88129 -0.00069 0.00000 -0.15513 -0.15448 0.72681 D34 -1.14143 -0.00037 0.00000 -0.14589 -0.14592 -1.28735 D35 -0.83131 -0.00074 0.00000 -0.04839 -0.05002 -0.88133 D36 1.09793 -0.00304 0.00000 -0.06831 -0.06679 1.03114 D37 -3.07087 -0.00108 0.00000 -0.03621 -0.03601 -3.10688 D38 1.27445 -0.00043 0.00000 -0.03823 -0.04186 1.23259 D39 -3.07949 -0.00273 0.00000 -0.05815 -0.05864 -3.13813 D40 -0.96511 -0.00077 0.00000 -0.02606 -0.02785 -0.99296 D41 -2.94770 -0.00049 0.00000 -0.06678 -0.06838 -3.01608 D42 -1.01846 -0.00280 0.00000 -0.08670 -0.08516 -1.10361 D43 1.09592 -0.00083 0.00000 -0.05460 -0.05437 1.04155 D44 0.61322 -0.00072 0.00000 -0.12593 -0.12672 0.48650 D45 -1.51702 -0.00025 0.00000 -0.12028 -0.12037 -1.63740 D46 2.74530 0.00004 0.00000 -0.10599 -0.10674 2.63856 D47 -1.15555 0.00000 0.00000 -0.12606 -0.12612 -1.28167 D48 2.99740 0.00048 0.00000 -0.12041 -0.11978 2.87762 D49 0.97653 0.00077 0.00000 -0.10612 -0.10614 0.87039 D50 -2.94000 0.00103 0.00000 -0.07076 -0.07145 -3.01144 D51 1.21295 0.00151 0.00000 -0.06511 -0.06510 1.14785 D52 -0.80791 0.00180 0.00000 -0.05082 -0.05147 -0.85939 D53 1.98847 -0.00020 0.00000 0.00030 -0.00082 1.98765 D54 -0.00198 0.00085 0.00000 0.04860 0.04977 0.04779 D55 -2.66402 0.00020 0.00000 0.05677 0.05791 -2.60611 D56 -1.16639 -0.00056 0.00000 -0.00702 -0.00845 -1.17484 D57 3.12634 0.00049 0.00000 0.04129 0.04215 -3.11470 D58 0.46430 -0.00017 0.00000 0.04946 0.05028 0.51458 D59 -0.00747 0.00002 0.00000 -0.00380 -0.00360 -0.01107 D60 -3.13845 0.00030 0.00000 0.00183 0.00215 -3.13630 D61 -0.18650 -0.00077 0.00000 0.06238 0.06291 -0.12359 D62 -1.92530 -0.00154 0.00000 -0.00788 -0.00682 -1.93211 D63 1.65651 -0.00149 0.00000 0.00596 0.00568 1.66219 D64 1.74908 -0.00061 0.00000 -0.00242 -0.00237 1.74671 D65 0.01028 -0.00138 0.00000 -0.07267 -0.07209 -0.06181 D66 -2.69109 -0.00134 0.00000 -0.05883 -0.05960 -2.75069 D67 -1.91721 0.00046 0.00000 -0.02678 -0.02583 -1.94304 D68 2.62717 -0.00032 0.00000 -0.09704 -0.09555 2.53162 D69 -0.07420 -0.00027 0.00000 -0.08320 -0.08306 -0.15726 D70 -1.89796 -0.00166 0.00000 0.00109 0.00232 -1.89564 D71 1.25635 -0.00205 0.00000 -0.02302 -0.02172 1.23463 D72 -0.01523 0.00144 0.00000 0.07319 0.07223 0.05700 D73 3.13909 0.00105 0.00000 0.04908 0.04819 -3.09591 D74 2.71111 0.00096 0.00000 0.05206 0.05142 2.76253 D75 -0.41776 0.00057 0.00000 0.02795 0.02738 -0.39038 D76 0.01372 -0.00086 0.00000 -0.04079 -0.04125 -0.02753 D77 -3.13783 -0.00055 0.00000 -0.02209 -0.02229 3.12307 D78 -0.07068 0.00055 0.00000 0.17677 0.17699 0.10631 D79 2.03458 0.00034 0.00000 0.19058 0.18985 2.22443 D80 -2.21107 0.00001 0.00000 0.16679 0.16683 -2.04424 D81 2.07574 0.00045 0.00000 0.18201 0.18224 2.25799 D82 -2.10217 0.00024 0.00000 0.19582 0.19510 -1.90707 D83 -0.06464 -0.00009 0.00000 0.17204 0.17208 0.10744 D84 -2.16500 0.00016 0.00000 0.18143 0.18239 -1.98260 D85 -0.05973 -0.00005 0.00000 0.19524 0.19525 0.13552 D86 1.97780 -0.00038 0.00000 0.17145 0.17223 2.15003 Item Value Threshold Converged? Maximum Force 0.010352 0.000450 NO RMS Force 0.001609 0.000300 NO Maximum Displacement 0.364574 0.001800 NO RMS Displacement 0.081976 0.001200 NO Predicted change in Energy=-4.218055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422691 1.395845 0.639089 2 6 0 -0.159608 1.350257 -0.751052 3 6 0 -0.708342 0.287102 -1.468771 4 6 0 -1.172212 0.367027 1.203584 5 1 0 0.082373 2.121469 1.279482 6 1 0 0.560668 2.064419 -1.171998 7 6 0 1.848257 -0.669147 -0.667317 8 6 0 0.490836 -1.270403 -0.554234 9 6 0 0.137184 -1.293993 0.802313 10 6 0 1.328789 -0.779574 1.545844 11 8 0 2.324801 -0.394368 0.629555 12 8 0 1.596753 -0.623709 2.726243 13 8 0 2.602312 -0.395609 -1.586611 14 6 0 -2.030211 -0.264720 -1.069998 15 6 0 -2.255277 -0.293185 0.428558 16 1 0 -2.148225 -1.295418 -1.499073 17 1 0 -2.818069 0.380616 -1.551496 18 1 0 -3.229388 0.216850 0.666381 19 1 0 -2.376606 -1.355664 0.776376 20 1 0 -0.404394 0.097013 -2.511508 21 1 0 -0.603069 -1.954220 1.256488 22 1 0 0.190110 -1.984914 -1.326467 23 1 0 -1.223629 0.262410 2.300339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415551 0.000000 3 C 2.398746 1.395180 0.000000 4 C 1.392445 2.410956 2.713493 0.000000 5 H 1.091660 2.185496 3.397503 2.158196 0.000000 6 H 2.166570 1.098190 2.203933 3.395203 2.498354 7 C 3.335879 2.848951 2.844809 3.700968 3.833525 8 C 3.060625 2.707336 2.168000 2.921785 3.877390 9 C 2.752332 3.081085 2.893543 2.152795 3.449069 10 C 2.936381 3.468031 3.791518 2.772516 3.168684 11 O 3.279278 3.334978 3.750644 3.624684 3.432248 12 O 3.537366 4.367256 4.872492 3.311679 3.452893 13 O 4.160972 3.372596 3.382368 4.755400 4.571680 14 C 2.874469 2.491792 1.486897 2.510864 3.959414 15 C 2.501103 2.912766 2.515869 1.486464 3.466876 16 H 3.846050 3.393188 2.139754 3.319741 4.936704 17 H 3.401057 2.940804 2.113418 3.209282 4.411073 18 H 3.044392 3.566129 3.304464 2.131458 3.869267 19 H 3.377489 3.817083 3.243835 2.144932 4.288373 20 H 3.407867 2.174797 1.102642 3.803204 4.325155 21 H 3.411253 3.891842 3.530104 2.390588 4.132989 22 H 3.958341 3.402465 2.447350 3.713315 4.864664 23 H 2.164700 3.409771 3.804250 1.102932 2.490761 6 7 8 9 10 6 H 0.000000 7 C 3.063491 0.000000 8 C 3.392278 1.488922 0.000000 9 C 3.918696 2.340516 1.402086 0.000000 10 C 4.008114 2.275989 2.313743 1.495791 0.000000 11 O 3.521846 1.408715 2.352068 2.371674 1.407128 12 O 4.847246 3.403170 3.521760 2.506218 1.220426 13 O 3.223655 1.220050 2.507867 3.548367 3.403170 14 C 3.485390 3.920233 2.762804 3.043444 4.288425 15 C 4.006198 4.263951 3.076031 2.620148 3.785556 16 H 4.328231 4.129879 2.803210 3.243373 4.650510 17 H 3.794084 4.863987 3.830045 4.132584 5.304337 18 H 4.599747 5.324117 4.188304 3.692550 4.747978 19 H 4.911284 4.517192 3.162280 2.514680 3.828043 20 H 2.568330 3.010394 2.549937 3.634503 4.498270 21 H 4.837488 3.370673 2.223274 1.090939 2.279385 22 H 4.069186 2.217019 1.094214 2.238721 3.316565 23 H 4.299777 4.371643 3.665718 2.553093 2.858292 11 12 13 14 15 11 O 0.000000 12 O 2.231311 0.000000 13 O 2.233474 4.434398 0.000000 14 C 4.676689 5.262621 4.663077 0.000000 15 C 4.585602 4.497414 5.259997 1.515630 0.000000 16 H 5.034969 5.685890 4.835796 1.122663 2.175245 17 H 5.639743 6.228834 5.475792 1.126508 2.165954 18 H 5.587840 5.314245 6.281704 2.164474 1.124984 19 H 4.800924 4.486125 5.594197 2.172382 1.124526 20 H 4.190016 5.653146 3.184084 2.202745 3.495999 21 H 3.376182 2.961360 4.559270 3.209934 2.484812 22 H 3.303447 4.500664 2.900394 2.820403 3.452821 23 H 3.976711 2.986830 5.493559 3.505368 2.208290 16 17 18 19 20 16 H 0.000000 17 H 1.805694 0.000000 18 H 2.853955 2.261632 0.000000 19 H 2.287675 2.937438 1.792243 0.000000 20 H 2.450476 2.613022 4.253696 4.100009 0.000000 21 H 3.227172 4.271118 3.458225 1.932410 4.294743 22 H 2.443974 3.833473 4.529037 3.377267 2.468234 23 H 4.209185 4.170473 2.587463 2.503993 4.883889 21 22 23 21 H 0.000000 22 H 2.702171 0.000000 23 H 2.527482 4.494757 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 -0.824834 -0.553427 1.511053 2 6 0 -0.871674 0.854979 1.376953 3 6 0 -1.356110 1.364448 0.171843 4 6 0 -1.224548 -1.333609 0.429181 5 1 0 -0.335993 -1.016593 2.370258 6 1 0 -0.409232 1.471745 2.159109 7 6 0 1.447174 1.134545 -0.254400 8 6 0 0.285730 0.673144 -1.063748 9 6 0 0.251435 -0.727714 -1.016119 10 6 0 1.459748 -1.141346 -0.237481 11 8 0 2.138317 0.002874 0.221119 12 8 0 1.947820 -2.215467 0.074749 13 8 0 1.914444 2.218753 0.053293 14 6 0 -2.429667 0.636840 -0.555429 15 6 0 -2.308600 -0.871912 -0.477042 16 1 0 -2.444171 0.969091 -1.627703 17 1 0 -3.411115 0.954494 -0.102798 18 1 0 -3.283990 -1.303502 -0.119365 19 1 0 -2.148647 -1.296154 -1.506116 20 1 0 -1.259977 2.437379 -0.063525 21 1 0 -0.232898 -1.378465 -1.745567 22 1 0 -0.038758 1.312847 -1.890061 23 1 0 -1.011791 -2.415812 0.423627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2515761 0.8687101 0.6593635 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 469.3693629464 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.009948 -0.000498 -0.002404 Ang= -1.17 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) = -0.478807990460E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9990 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 -0.000728033 -0.007202404 -0.016661837 2 6 -0.007949545 -0.002371217 0.019191693 3 6 0.006645824 0.006052010 -0.001046780 4 6 0.000664984 0.002938035 -0.000423066 5 1 0.003431190 0.004233782 0.001924984 6 1 0.000500611 -0.002296375 -0.003384360 7 6 0.001659470 -0.000696780 0.003605050 8 6 -0.001304946 -0.001697576 -0.011154176 9 6 0.014458584 0.001504459 0.002842833 10 6 -0.005125914 0.000612940 0.002913798 11 8 0.000191625 -0.000041058 0.000070613 12 8 0.000137904 -0.000557527 0.001145915 13 8 -0.000292267 -0.000130572 -0.000724839 14 6 -0.000005907 -0.002212407 -0.004093127 15 6 -0.007190010 -0.000467974 0.001803063 16 1 -0.000706374 -0.000350033 0.000489099 17 1 -0.000303141 -0.000334891 -0.000200949 18 1 -0.000002440 0.001629568 0.000235388 19 1 -0.003347392 0.000454293 -0.000403743 20 1 0.000690615 0.001364830 0.000184948 21 1 0.004390225 -0.003066067 0.003496668 22 1 -0.005504356 0.002107919 0.000171852 23 1 -0.000310706 0.000527045 0.000016975 ------------------------------------------------------------------- Cartesian Forces: Max 0.019191693 RMS 0.004633522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014411944 RMS 0.002354163 Search for a saddle point. Step number 20 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06270 -0.00488 0.00526 0.00843 0.01192 Eigenvalues --- 0.01342 0.01496 0.01629 0.01775 0.01845 Eigenvalues --- 0.02213 0.02323 0.02833 0.03048 0.03739 Eigenvalues --- 0.03965 0.04140 0.04212 0.04673 0.04772 Eigenvalues --- 0.05225 0.05310 0.05451 0.06072 0.06262 Eigenvalues --- 0.06939 0.07176 0.07273 0.08601 0.09326 Eigenvalues --- 0.10460 0.10800 0.11499 0.12093 0.12934 Eigenvalues --- 0.13647 0.15595 0.16192 0.20800 0.22315 Eigenvalues --- 0.23739 0.27987 0.28218 0.32743 0.34483 Eigenvalues --- 0.35358 0.37472 0.39253 0.39410 0.39662 Eigenvalues --- 0.41078 0.41120 0.41763 0.42891 0.43597 Eigenvalues --- 0.44587 0.45197 0.56304 0.64814 0.71608 Eigenvalues --- 0.78086 1.40082 1.40948 Eigenvectors required to have negative eigenvalues: R9 R6 D68 R1 D9 1 -0.52891 -0.49594 -0.20283 -0.17295 -0.16202 D66 D58 D55 D75 D62 1 0.14476 0.13916 0.13144 -0.12718 -0.12614 RFO step: Lambda0=1.882709147D-05 Lambda=-8.76559288D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08864255 RMS(Int)= 0.00417782 Iteration 2 RMS(Cart)= 0.00522053 RMS(Int)= 0.00144930 Iteration 3 RMS(Cart)= 0.00001612 RMS(Int)= 0.00144926 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00144926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67500 -0.01441 0.00000 -0.06604 -0.06376 2.61125 R2 2.63134 -0.00059 0.00000 0.00021 0.00126 2.63260 R3 2.06294 0.00553 0.00000 0.03640 0.03640 2.09934 R4 2.63651 -0.00592 0.00000 -0.01046 -0.00933 2.62718 R5 2.07528 0.00013 0.00000 0.00859 0.00859 2.08387 R6 4.09693 -0.00062 0.00000 -0.05523 -0.05556 4.04137 R7 2.80983 0.00364 0.00000 0.00617 0.00506 2.81489 R8 2.08369 -0.00022 0.00000 -0.00214 -0.00214 2.08155 R9 4.06819 0.00684 0.00000 0.05656 0.05719 4.12539 R10 2.80901 0.00634 0.00000 0.01102 0.00987 2.81888 R11 2.08424 -0.00002 0.00000 -0.00166 -0.00166 2.08258 R12 2.81365 0.00112 0.00000 0.01533 0.01546 2.82912 R13 2.66208 0.00161 0.00000 -0.00014 0.00008 2.66216 R14 2.30556 0.00034 0.00000 0.00117 0.00117 2.30673 R15 2.64956 0.00475 0.00000 0.01297 0.01332 2.66288 R16 2.06777 0.00002 0.00000 -0.00447 -0.00447 2.06330 R17 2.82664 -0.00298 0.00000 -0.01975 -0.01996 2.80668 R18 2.06158 0.00033 0.00000 0.00084 0.00084 2.06241 R19 2.65909 0.00066 0.00000 0.00485 0.00485 2.66393 R20 2.30627 0.00107 0.00000 -0.00020 -0.00020 2.30607 R21 2.86413 0.00340 0.00000 0.02693 0.02418 2.88830 R22 2.12152 0.00021 0.00000 -0.00298 -0.00298 2.11854 R23 2.12879 0.00011 0.00000 0.00255 0.00255 2.13134 R24 2.12591 0.00079 0.00000 0.00169 0.00169 2.12760 R25 2.12505 -0.00019 0.00000 -0.00159 -0.00159 2.12346 A1 2.06504 0.00208 0.00000 0.00811 0.00614 2.07118 A2 2.10774 -0.00258 0.00000 -0.03050 -0.02975 2.07799 A3 2.09710 0.00058 0.00000 0.02583 0.02674 2.12383 A4 2.04501 0.00391 0.00000 0.01638 0.01461 2.05961 A5 2.06847 0.00213 0.00000 0.04812 0.04884 2.11730 A6 2.16075 -0.00607 0.00000 -0.06620 -0.06530 2.09545 A7 1.68393 -0.00335 0.00000 0.00195 -0.00028 1.68364 A8 2.08805 -0.00109 0.00000 -0.03629 -0.03568 2.05237 A9 2.10532 0.00081 0.00000 0.01245 0.01336 2.11868 A10 1.68302 0.00499 0.00000 0.03795 0.03828 1.72130 A11 1.69370 -0.00069 0.00000 -0.01740 -0.01554 1.67816 A12 2.02050 -0.00003 0.00000 0.01517 0.01364 2.03415 A13 1.73870 -0.00426 0.00000 -0.04901 -0.05147 1.68723 A14 2.10481 -0.00150 0.00000 -0.00795 -0.00671 2.09810 A15 2.09244 0.00112 0.00000 0.00134 0.00167 2.09411 A16 1.57409 0.00683 0.00000 0.08888 0.08953 1.66362 A17 1.71178 -0.00094 0.00000 -0.01519 -0.01406 1.69772 A18 2.02904 -0.00014 0.00000 -0.00108 -0.00277 2.02627 A19 1.89363 0.00103 0.00000 0.01882 0.01841 1.91204 A20 2.36204 -0.00134 0.00000 -0.01644 -0.01655 2.34550 A21 2.02735 0.00032 0.00000 -0.00174 -0.00186 2.02549 A22 1.75395 0.00056 0.00000 -0.02151 -0.01840 1.73555 A23 1.85532 0.00217 0.00000 0.07363 0.06952 1.92485 A24 1.59019 -0.00156 0.00000 -0.05318 -0.05028 1.53991 A25 1.88623 -0.00394 0.00000 -0.04035 -0.04156 1.84467 A26 2.04952 0.00278 0.00000 0.08194 0.08083 2.13035 A27 2.21744 0.00079 0.00000 -0.03661 -0.03319 2.18425 A28 1.89734 -0.00462 0.00000 -0.06659 -0.07208 1.82526 A29 1.69767 0.00060 0.00000 0.07834 0.08168 1.77935 A30 1.54743 0.00241 0.00000 -0.00982 -0.00892 1.53851 A31 1.84857 0.00361 0.00000 0.04102 0.04096 1.88953 A32 2.19460 0.00032 0.00000 -0.01248 -0.01145 2.18315 A33 2.14331 -0.00357 0.00000 -0.02905 -0.02963 2.11368 A34 1.91171 -0.00150 0.00000 -0.01711 -0.01785 1.89386 A35 2.34566 0.00034 0.00000 0.01349 0.01378 2.35944 A36 2.02577 0.00117 0.00000 0.00379 0.00408 2.02986 A37 1.88245 0.00093 0.00000 0.00238 0.00194 1.88439 A38 1.98685 -0.00072 0.00000 -0.00474 -0.00646 1.98039 A39 1.90887 0.00193 0.00000 0.04269 0.04301 1.95189 A40 1.86975 -0.00079 0.00000 -0.01610 -0.01603 1.85373 A41 1.92307 -0.00031 0.00000 0.01293 0.01170 1.93477 A42 1.90658 0.00015 0.00000 -0.01935 -0.01811 1.88848 A43 1.86404 -0.00026 0.00000 -0.01761 -0.01750 1.84654 A44 1.98120 -0.00344 0.00000 -0.01766 -0.01797 1.96323 A45 1.89580 0.00053 0.00000 -0.00753 -0.00738 1.88842 A46 1.91451 0.00230 0.00000 0.02793 0.02805 1.94256 A47 1.90613 0.00137 0.00000 0.00755 0.00842 1.91455 A48 1.91727 0.00042 0.00000 0.00981 0.00903 1.92630 A49 1.84372 -0.00100 0.00000 -0.02071 -0.02068 1.82304 D1 0.03151 -0.00032 0.00000 -0.00638 -0.00646 0.02505 D2 -2.97219 0.00039 0.00000 0.01214 0.01312 -2.95907 D3 2.99881 0.00027 0.00000 0.01866 0.01765 3.01646 D4 -0.00489 0.00098 0.00000 0.03718 0.03723 0.03235 D5 1.09156 0.00363 0.00000 0.05974 0.05884 1.15040 D6 -0.58353 -0.00150 0.00000 -0.01370 -0.01388 -0.59742 D7 2.92725 0.00014 0.00000 0.01052 0.01024 2.93749 D8 -1.87684 0.00337 0.00000 0.04067 0.03995 -1.83689 D9 2.73125 -0.00176 0.00000 -0.03277 -0.03277 2.69848 D10 -0.04115 -0.00012 0.00000 -0.00855 -0.00865 -0.04980 D11 -1.17614 -0.00220 0.00000 0.01792 0.01931 -1.15684 D12 0.59021 0.00139 0.00000 0.05532 0.05531 0.64551 D13 -2.95917 0.00052 0.00000 0.03432 0.03479 -2.92439 D14 1.81958 -0.00219 0.00000 0.00867 0.00975 1.82933 D15 -2.69726 0.00140 0.00000 0.04607 0.04575 -2.65151 D16 0.03654 0.00054 0.00000 0.02507 0.02523 0.06178 D17 -0.84593 0.00105 0.00000 -0.10927 -0.10979 -0.95572 D18 1.11780 -0.00233 0.00000 -0.13804 -0.14113 0.97667 D19 -2.90847 -0.00152 0.00000 -0.17886 -0.18044 -3.08891 D20 -2.95613 0.00184 0.00000 -0.08001 -0.08092 -3.03706 D21 -0.99240 -0.00155 0.00000 -0.10878 -0.11227 -1.10467 D22 1.26451 -0.00074 0.00000 -0.14960 -0.15158 1.11293 D23 1.28422 0.00101 0.00000 -0.09971 -0.09934 1.18488 D24 -3.03524 -0.00237 0.00000 -0.12848 -0.13068 3.11727 D25 -0.77832 -0.00156 0.00000 -0.16930 -0.16999 -0.94831 D26 -0.64404 0.00082 0.00000 -0.08398 -0.08420 -0.72825 D27 -2.80343 0.00026 0.00000 -0.13018 -0.12920 -2.93263 D28 1.46559 0.00001 0.00000 -0.12254 -0.12142 1.34418 D29 1.12282 -0.00034 0.00000 -0.06710 -0.07098 1.05184 D30 -1.03657 -0.00091 0.00000 -0.11330 -0.11598 -1.15254 D31 -3.05073 -0.00116 0.00000 -0.10566 -0.10819 3.12427 D32 2.88620 0.00144 0.00000 -0.06409 -0.06534 2.82086 D33 0.72681 0.00088 0.00000 -0.11029 -0.11033 0.61647 D34 -1.28735 0.00062 0.00000 -0.10265 -0.10255 -1.38990 D35 -0.88133 -0.00078 0.00000 -0.15326 -0.14779 -1.02912 D36 1.03114 0.00221 0.00000 -0.09402 -0.09316 0.93798 D37 -3.10688 -0.00104 0.00000 -0.12040 -0.11893 3.05737 D38 1.23259 -0.00140 0.00000 -0.14880 -0.14440 1.08819 D39 -3.13813 0.00159 0.00000 -0.08956 -0.08977 3.05529 D40 -0.99296 -0.00166 0.00000 -0.11594 -0.11554 -1.10851 D41 -3.01608 -0.00051 0.00000 -0.13677 -0.13322 3.13389 D42 -1.10361 0.00247 0.00000 -0.07753 -0.07859 -1.18220 D43 1.04155 -0.00078 0.00000 -0.10391 -0.10436 0.93719 D44 0.48650 0.00058 0.00000 -0.02979 -0.02919 0.45731 D45 -1.63740 0.00073 0.00000 -0.02228 -0.02298 -1.66038 D46 2.63856 0.00040 0.00000 -0.00851 -0.00918 2.62938 D47 -1.28167 0.00161 0.00000 -0.02523 -0.02218 -1.30385 D48 2.87762 0.00177 0.00000 -0.01772 -0.01597 2.86165 D49 0.87039 0.00143 0.00000 -0.00395 -0.00217 0.86822 D50 -3.01144 -0.00074 0.00000 -0.05260 -0.05147 -3.06291 D51 1.14785 -0.00058 0.00000 -0.04509 -0.04526 1.10259 D52 -0.85939 -0.00091 0.00000 -0.03132 -0.03145 -0.89084 D53 1.98765 0.00010 0.00000 -0.01001 -0.01202 1.97563 D54 0.04779 -0.00124 0.00000 -0.06890 -0.06735 -0.01956 D55 -2.60611 -0.00070 0.00000 -0.06273 -0.06340 -2.66951 D56 -1.17484 0.00064 0.00000 0.03141 0.02962 -1.14522 D57 -3.11470 -0.00070 0.00000 -0.02748 -0.02571 -3.14041 D58 0.51458 -0.00016 0.00000 -0.02131 -0.02176 0.49283 D59 -0.01107 0.00003 0.00000 0.03446 0.03456 0.02349 D60 -3.13630 -0.00037 0.00000 0.00228 0.00169 -3.13461 D61 -0.12359 0.00211 0.00000 0.15902 0.15847 0.03487 D62 -1.93211 0.00166 0.00000 0.07910 0.07982 -1.85229 D63 1.66219 0.00172 0.00000 0.08568 0.08590 1.74809 D64 1.74671 0.00207 0.00000 0.15014 0.14845 1.89516 D65 -0.06181 0.00163 0.00000 0.07022 0.06981 0.00800 D66 -2.75069 0.00169 0.00000 0.07680 0.07588 -2.67481 D67 -1.94304 0.00196 0.00000 0.18588 0.18532 -1.75772 D68 2.53162 0.00152 0.00000 0.10596 0.10668 2.63830 D69 -0.15726 0.00158 0.00000 0.11254 0.11276 -0.04450 D70 -1.89564 0.00223 0.00000 -0.01740 -0.01696 -1.91261 D71 1.23463 0.00267 0.00000 0.00327 0.00389 1.23853 D72 0.05700 -0.00160 0.00000 -0.05023 -0.05106 0.00594 D73 -3.09591 -0.00115 0.00000 -0.02956 -0.03020 -3.12611 D74 2.76253 -0.00047 0.00000 -0.05199 -0.05202 2.71051 D75 -0.39038 -0.00003 0.00000 -0.03132 -0.03116 -0.42154 D76 -0.02753 0.00096 0.00000 0.00913 0.00928 -0.01825 D77 3.12307 0.00061 0.00000 -0.00741 -0.00722 3.11585 D78 0.10631 -0.00142 0.00000 0.07187 0.07186 0.17818 D79 2.22443 -0.00207 0.00000 0.05578 0.05644 2.28087 D80 -2.04424 -0.00227 0.00000 0.04066 0.04140 -2.00284 D81 2.25799 0.00035 0.00000 0.13447 0.13359 2.39158 D82 -1.90707 -0.00030 0.00000 0.11839 0.11817 -1.78890 D83 0.10744 -0.00049 0.00000 0.10326 0.10313 0.21057 D84 -1.98260 -0.00005 0.00000 0.10917 0.10846 -1.87415 D85 0.13552 -0.00070 0.00000 0.09308 0.09303 0.22855 D86 2.15003 -0.00089 0.00000 0.07796 0.07800 2.22803 Item Value Threshold Converged? Maximum Force 0.014412 0.000450 NO RMS Force 0.002354 0.000300 NO Maximum Displacement 0.321151 0.001800 NO RMS Displacement 0.089029 0.001200 NO Predicted change in Energy=-7.472083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468966 1.349165 0.659348 2 6 0 -0.166628 1.323107 -0.688731 3 6 0 -0.669142 0.274190 -1.450324 4 6 0 -1.232499 0.313426 1.193220 5 1 0 0.019164 2.108171 1.307257 6 1 0 0.569428 2.019032 -1.124545 7 6 0 1.843366 -0.714036 -0.691471 8 6 0 0.466871 -1.273432 -0.508010 9 6 0 0.236670 -1.271047 0.882193 10 6 0 1.438548 -0.711805 1.552004 11 8 0 2.384506 -0.372287 0.563507 12 8 0 1.766698 -0.503390 2.708752 13 8 0 2.550741 -0.487144 -1.660068 14 6 0 -2.035444 -0.221958 -1.124911 15 6 0 -2.302935 -0.328233 0.376167 16 1 0 -2.260506 -1.191909 -1.640057 17 1 0 -2.755190 0.530315 -1.558631 18 1 0 -3.281165 0.171222 0.623569 19 1 0 -2.453633 -1.401880 0.671537 20 1 0 -0.305899 0.081702 -2.472249 21 1 0 -0.436905 -1.950213 1.407686 22 1 0 0.029063 -1.979549 -1.216431 23 1 0 -1.325781 0.204640 2.285915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381812 0.000000 3 C 2.376207 1.390242 0.000000 4 C 1.393110 2.386896 2.703190 0.000000 5 H 1.110922 2.152861 3.382530 2.191066 0.000000 6 H 2.170082 1.102735 2.164408 3.395301 2.494874 7 C 3.380590 2.861824 2.804486 3.750824 3.909920 8 C 3.019359 2.678805 2.138601 2.881000 3.864049 9 C 2.722700 3.059426 2.940900 2.183060 3.412785 10 C 2.946699 3.426127 3.798488 2.883455 3.166514 11 O 3.333899 3.309191 3.714595 3.734898 3.507231 12 O 3.553901 4.314711 4.882199 3.458209 3.440685 13 O 4.227333 3.406552 3.315308 4.805733 4.685035 14 C 2.847080 2.463728 1.489577 2.510994 3.945423 15 C 2.501460 2.902540 2.523542 1.491689 3.492154 16 H 3.867032 3.408028 2.172069 3.369019 4.977357 17 H 3.288885 2.843572 2.104502 3.152509 4.289520 18 H 3.049147 3.570618 3.336810 2.131140 3.887335 19 H 3.392242 3.808711 3.239741 2.169239 4.340429 20 H 3.382299 2.177480 1.101511 3.787868 4.300803 21 H 3.383332 3.896490 3.629067 2.408948 4.085164 22 H 3.853170 3.350269 2.370978 3.557484 4.804014 23 H 2.165592 3.382768 3.794140 1.102052 2.527860 6 7 8 9 10 6 H 0.000000 7 C 3.046331 0.000000 8 C 3.351261 1.497104 0.000000 9 C 3.868120 2.316927 1.409136 0.000000 10 C 3.921320 2.279707 2.345898 1.485230 0.000000 11 O 3.444188 1.408757 2.374349 2.350006 1.409693 12 O 4.742387 3.407605 3.553882 2.503318 1.220322 13 O 3.239337 1.220671 2.507588 3.525977 3.406589 14 C 3.436190 3.933851 2.783478 3.208047 4.412986 15 C 4.001532 4.298897 3.057286 2.755823 3.940611 16 H 4.310966 4.239097 2.954110 3.550197 4.909455 17 H 3.668487 4.842220 3.839139 4.260723 5.367154 18 H 4.614908 5.364125 4.173161 3.810800 4.890543 19 H 4.905859 4.560167 3.152329 2.701708 4.049753 20 H 2.517092 2.902362 2.508345 3.657402 4.457281 21 H 4.814541 3.336799 2.223676 1.091381 2.252067 22 H 4.035975 2.273500 1.091851 2.224702 3.355303 23 H 4.302914 4.444354 3.633774 2.566971 3.003333 11 12 13 14 15 11 O 0.000000 12 O 2.236280 0.000000 13 O 2.232736 4.438645 0.000000 14 C 4.733848 5.406706 4.624912 0.000000 15 C 4.691390 4.693991 5.265898 1.528425 0.000000 16 H 5.206113 5.966957 4.862632 1.121085 2.193831 17 H 5.633350 6.302902 5.403556 1.127857 2.164505 18 H 5.691998 5.503091 6.297584 2.182566 1.125876 19 H 4.947658 4.771659 5.596149 2.189595 1.123687 20 H 4.081690 5.610772 3.023841 2.213336 3.502809 21 H 3.341085 2.939717 4.525230 3.457780 2.678978 22 H 3.361486 4.539327 2.963603 2.712876 3.271304 23 H 4.131072 3.200551 5.574654 3.509892 2.210412 16 17 18 19 20 16 H 0.000000 17 H 1.793711 0.000000 18 H 2.832644 2.273234 0.000000 19 H 2.329131 2.966137 1.778134 0.000000 20 H 2.476917 2.652353 4.294684 4.086217 0.000000 21 H 3.631705 4.508492 3.633888 2.215801 4.381750 22 H 2.458041 3.764118 4.355345 3.172051 2.436808 23 H 4.270517 4.114585 2.566717 2.541490 4.867791 21 22 23 21 H 0.000000 22 H 2.665328 0.000000 23 H 2.490939 4.344273 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 -0.848034 -0.674887 1.437003 2 6 0 -0.866760 0.706268 1.398752 3 6 0 -1.337844 1.321050 0.244241 4 6 0 -1.270786 -1.380443 0.312624 5 1 0 -0.365627 -1.184352 2.298325 6 1 0 -0.387268 1.308018 2.188694 7 6 0 1.416472 1.172318 -0.262477 8 6 0 0.241713 0.665037 -1.039604 9 6 0 0.343399 -0.740119 -1.010307 10 6 0 1.548983 -1.103183 -0.222487 11 8 0 2.164343 0.083078 0.226237 12 8 0 2.094026 -2.148176 0.093905 13 8 0 1.828236 2.282121 0.035563 14 6 0 -2.481169 0.678640 -0.462129 15 6 0 -2.370166 -0.843714 -0.540852 16 1 0 -2.643764 1.120095 -1.479730 17 1 0 -3.403577 0.934242 0.134439 18 1 0 -3.337044 -1.312553 -0.204797 19 1 0 -2.255341 -1.172772 -1.609126 20 1 0 -1.193180 2.398733 0.068176 21 1 0 -0.058518 -1.414116 -1.768794 22 1 0 -0.215976 1.245518 -1.843159 23 1 0 -1.087391 -2.464813 0.241737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2672063 0.8485421 0.6449115 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 468.1397322789 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 -0.015507 -0.000991 -0.011499 Ang= -2.22 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) = -0.492301201471E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9990 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 0.000972160 0.009240232 0.016821827 2 6 0.008303188 0.006696359 -0.012992321 3 6 -0.002636124 -0.009397455 -0.003576128 4 6 -0.000715291 -0.003514081 0.004019156 5 1 -0.003163930 -0.005909882 -0.001098330 6 1 0.000157489 -0.000222219 0.001551620 7 6 -0.002989042 0.000615705 -0.003027734 8 6 0.007971506 0.002004136 0.002373216 9 6 -0.010771685 0.002410925 0.000851972 10 6 -0.000505878 0.000333486 -0.002978433 11 8 -0.000554770 -0.001465959 -0.000843041 12 8 -0.000264978 -0.000021766 -0.000244739 13 8 0.000464407 -0.000928840 -0.000203334 14 6 -0.005415974 -0.000765004 0.002599107 15 6 0.001704698 -0.001511829 -0.003299870 16 1 0.002772218 -0.000815248 0.001960781 17 1 -0.000683905 -0.000298711 -0.000449592 18 1 0.000881199 0.002291966 -0.001304625 19 1 0.003155973 0.000293092 -0.000225172 20 1 -0.000036644 0.002004353 -0.000758160 21 1 0.000152320 -0.000681180 0.001935853 22 1 0.001248042 -0.000519139 -0.001296422 23 1 -0.000044979 0.000161058 0.000184368 ------------------------------------------------------------------- Cartesian Forces: Max 0.016821827 RMS 0.004102680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014685489 RMS 0.002020571 Search for a saddle point. Step number 21 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 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06262 -0.00099 0.00420 0.00843 0.01316 Eigenvalues --- 0.01343 0.01490 0.01627 0.01783 0.01961 Eigenvalues --- 0.02216 0.02338 0.02829 0.03073 0.03732 Eigenvalues --- 0.03996 0.04127 0.04209 0.04677 0.04779 Eigenvalues --- 0.05241 0.05312 0.05575 0.06076 0.06296 Eigenvalues --- 0.06934 0.07166 0.07292 0.08622 0.09366 Eigenvalues --- 0.10488 0.10966 0.11577 0.12149 0.12957 Eigenvalues --- 0.13780 0.15505 0.16159 0.21114 0.22361 Eigenvalues --- 0.23901 0.28013 0.28203 0.32708 0.34838 Eigenvalues --- 0.35475 0.37545 0.39254 0.39418 0.39695 Eigenvalues --- 0.41079 0.41125 0.41730 0.42854 0.43601 Eigenvalues --- 0.44598 0.45172 0.56372 0.65127 0.71568 Eigenvalues --- 0.78166 1.40084 1.40943 Eigenvectors required to have negative eigenvalues: R9 R6 D68 R1 D9 1 0.52623 0.49953 0.19713 0.17294 0.16327 D66 D58 D55 D75 D6 1 -0.14598 -0.14508 -0.13731 0.12583 0.12572 RFO step: Lambda0=6.833739943D-06 Lambda=-4.37086602D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12250901 RMS(Int)= 0.00821505 Iteration 2 RMS(Cart)= 0.00947073 RMS(Int)= 0.00193528 Iteration 3 RMS(Cart)= 0.00010910 RMS(Int)= 0.00193207 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00193207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61125 0.01469 0.00000 0.05742 0.05777 2.66901 R2 2.63260 0.00161 0.00000 0.00298 0.00280 2.63539 R3 2.09934 -0.00607 0.00000 -0.04357 -0.04357 2.05577 R4 2.62718 0.00924 0.00000 0.02875 0.02928 2.65645 R5 2.08387 -0.00065 0.00000 -0.01119 -0.01119 2.07268 R6 4.04137 -0.00090 0.00000 -0.02307 -0.02395 4.01742 R7 2.81489 0.00215 0.00000 0.00959 0.00896 2.82385 R8 2.08155 0.00034 0.00000 0.00031 0.00031 2.08186 R9 4.12539 -0.00381 0.00000 -0.06054 -0.06018 4.06520 R10 2.81888 -0.00105 0.00000 0.00664 0.00782 2.82670 R11 2.08258 0.00017 0.00000 0.00055 0.00055 2.08312 R12 2.82912 -0.00364 0.00000 -0.02306 -0.02290 2.80622 R13 2.66216 -0.00077 0.00000 0.00012 -0.00005 2.66212 R14 2.30673 0.00026 0.00000 0.00099 0.00099 2.30773 R15 2.66288 0.00228 0.00000 -0.00470 -0.00580 2.65708 R16 2.06330 0.00068 0.00000 0.00247 0.00247 2.06577 R17 2.80668 -0.00188 0.00000 0.01621 0.01622 2.82290 R18 2.06241 0.00126 0.00000 0.00894 0.00894 2.07135 R19 2.66393 0.00099 0.00000 0.00447 0.00425 2.66818 R20 2.30607 -0.00031 0.00000 0.00163 0.00163 2.30771 R21 2.88830 -0.00209 0.00000 0.00070 0.00145 2.88975 R22 2.11854 -0.00075 0.00000 -0.00442 -0.00442 2.11412 R23 2.13134 0.00041 0.00000 -0.00127 -0.00127 2.13007 R24 2.12760 -0.00004 0.00000 -0.00077 -0.00077 2.12682 R25 2.12346 -0.00076 0.00000 -0.00198 -0.00198 2.12148 A1 2.07118 -0.00151 0.00000 -0.01746 -0.01896 2.05223 A2 2.07799 0.00371 0.00000 0.04266 0.04212 2.12011 A3 2.12383 -0.00228 0.00000 -0.03237 -0.03197 2.09186 A4 2.05961 -0.00307 0.00000 0.00166 0.00150 2.06111 A5 2.11730 0.00028 0.00000 -0.02346 -0.02376 2.09354 A6 2.09545 0.00274 0.00000 0.01824 0.01811 2.11356 A7 1.68364 0.00169 0.00000 0.04669 0.04514 1.72878 A8 2.05237 0.00049 0.00000 -0.00162 -0.00103 2.05134 A9 2.11868 -0.00123 0.00000 -0.03223 -0.03347 2.08521 A10 1.72130 -0.00312 0.00000 -0.03815 -0.03982 1.68148 A11 1.67816 0.00066 0.00000 0.01581 0.01887 1.69703 A12 2.03415 0.00100 0.00000 0.02268 0.02351 2.05766 A13 1.68723 0.00239 0.00000 -0.02290 -0.02296 1.66427 A14 2.09810 0.00091 0.00000 0.01535 0.01436 2.11246 A15 2.09411 -0.00175 0.00000 -0.00207 -0.00175 2.09236 A16 1.66362 -0.00476 0.00000 -0.03231 -0.03401 1.62961 A17 1.69772 0.00134 0.00000 0.04199 0.04379 1.74151 A18 2.02627 0.00120 0.00000 -0.00795 -0.00728 2.01899 A19 1.91204 -0.00176 0.00000 -0.01828 -0.01835 1.89369 A20 2.34550 0.00076 0.00000 0.00831 0.00838 2.35388 A21 2.02549 0.00101 0.00000 0.00987 0.00986 2.03535 A22 1.73555 -0.00036 0.00000 -0.08910 -0.08585 1.64970 A23 1.92485 -0.00120 0.00000 -0.02630 -0.03158 1.89326 A24 1.53991 0.00048 0.00000 0.04609 0.04882 1.58873 A25 1.84467 0.00295 0.00000 0.04454 0.04476 1.88943 A26 2.13035 -0.00183 0.00000 -0.02115 -0.02209 2.10826 A27 2.18425 -0.00079 0.00000 0.00465 0.00358 2.18784 A28 1.82526 0.00331 0.00000 0.03759 0.03078 1.85604 A29 1.77935 -0.00068 0.00000 0.05826 0.06279 1.84215 A30 1.53851 -0.00101 0.00000 0.01230 0.01363 1.55213 A31 1.88953 -0.00258 0.00000 -0.04214 -0.04184 1.84769 A32 2.18315 0.00072 0.00000 0.07209 0.06747 2.25062 A33 2.11368 0.00125 0.00000 -0.07904 -0.07953 2.03414 A34 1.89386 0.00037 0.00000 0.01687 0.01668 1.91053 A35 2.35944 -0.00037 0.00000 -0.01184 -0.01185 2.34759 A36 2.02986 0.00000 0.00000 -0.00517 -0.00504 2.02482 A37 1.88439 0.00102 0.00000 -0.00111 -0.00159 1.88281 A38 1.98039 0.00003 0.00000 -0.02591 -0.02944 1.95095 A39 1.95189 -0.00129 0.00000 -0.00765 -0.00685 1.94504 A40 1.85373 0.00098 0.00000 0.01396 0.01483 1.86855 A41 1.93477 0.00011 0.00000 -0.00520 -0.00479 1.92999 A42 1.88848 -0.00038 0.00000 0.00839 0.00962 1.89810 A43 1.84654 0.00067 0.00000 0.02160 0.02111 1.86764 A44 1.96323 0.00413 0.00000 0.02709 0.02611 1.98934 A45 1.88842 -0.00112 0.00000 -0.00549 -0.00489 1.88353 A46 1.94256 -0.00246 0.00000 -0.04076 -0.04049 1.90207 A47 1.91455 -0.00174 0.00000 -0.01698 -0.01651 1.89805 A48 1.92630 -0.00120 0.00000 -0.01363 -0.01335 1.91295 A49 1.82304 0.00220 0.00000 0.05141 0.05132 1.87436 D1 0.02505 -0.00002 0.00000 0.01889 0.01911 0.04416 D2 -2.95907 0.00012 0.00000 0.04279 0.04463 -2.91444 D3 3.01646 -0.00082 0.00000 -0.03658 -0.03926 2.97720 D4 0.03235 -0.00069 0.00000 -0.01268 -0.01374 0.01861 D5 1.15040 -0.00236 0.00000 -0.01137 -0.01476 1.13564 D6 -0.59742 0.00159 0.00000 0.03731 0.03662 -0.56079 D7 2.93749 0.00027 0.00000 0.02357 0.02231 2.95980 D8 -1.83689 -0.00207 0.00000 0.03886 0.03598 -1.80092 D9 2.69848 0.00188 0.00000 0.08754 0.08736 2.78583 D10 -0.04980 0.00055 0.00000 0.07380 0.07304 0.02325 D11 -1.15684 0.00107 0.00000 0.02014 0.02381 -1.13302 D12 0.64551 -0.00145 0.00000 0.00207 0.00301 0.64852 D13 -2.92439 -0.00051 0.00000 -0.02122 -0.01817 -2.94256 D14 1.82933 0.00072 0.00000 -0.00734 -0.00595 1.82338 D15 -2.65151 -0.00181 0.00000 -0.02541 -0.02676 -2.67827 D16 0.06178 -0.00086 0.00000 -0.04870 -0.04794 0.01384 D17 -0.95572 -0.00079 0.00000 -0.16901 -0.17024 -1.12595 D18 0.97667 0.00195 0.00000 -0.16863 -0.16598 0.81070 D19 -3.08891 0.00101 0.00000 -0.14960 -0.14892 3.04535 D20 -3.03706 -0.00103 0.00000 -0.17022 -0.17027 3.07586 D21 -1.10467 0.00171 0.00000 -0.16984 -0.16601 -1.27068 D22 1.11293 0.00077 0.00000 -0.15081 -0.14895 0.96398 D23 1.18488 -0.00158 0.00000 -0.18950 -0.19032 0.99456 D24 3.11727 0.00116 0.00000 -0.18911 -0.18606 2.93121 D25 -0.94831 0.00022 0.00000 -0.17009 -0.16900 -1.11732 D26 -0.72825 0.00043 0.00000 -0.06764 -0.06669 -0.79493 D27 -2.93263 0.00133 0.00000 -0.03304 -0.03187 -2.96450 D28 1.34418 0.00062 0.00000 -0.06294 -0.06222 1.28196 D29 1.05184 0.00076 0.00000 -0.03555 -0.03726 1.01458 D30 -1.15254 0.00166 0.00000 -0.00095 -0.00245 -1.15499 D31 3.12427 0.00094 0.00000 -0.03085 -0.03280 3.09147 D32 2.82086 0.00008 0.00000 -0.03224 -0.03192 2.78894 D33 0.61647 0.00098 0.00000 0.00236 0.00289 0.61937 D34 -1.38990 0.00027 0.00000 -0.02754 -0.02746 -1.41736 D35 -1.02912 -0.00073 0.00000 -0.16069 -0.16244 -1.19156 D36 0.93798 -0.00267 0.00000 -0.17220 -0.17189 0.76609 D37 3.05737 -0.00168 0.00000 -0.24517 -0.24383 2.81354 D38 1.08819 -0.00030 0.00000 -0.15537 -0.15714 0.93105 D39 3.05529 -0.00223 0.00000 -0.16687 -0.16658 2.88871 D40 -1.10851 -0.00124 0.00000 -0.23984 -0.23852 -1.34703 D41 3.13389 0.00025 0.00000 -0.16253 -0.16456 2.96933 D42 -1.18220 -0.00168 0.00000 -0.17404 -0.17400 -1.35620 D43 0.93719 -0.00069 0.00000 -0.24701 -0.24594 0.69125 D44 0.45731 0.00002 0.00000 -0.09408 -0.09449 0.36282 D45 -1.66038 0.00035 0.00000 -0.08626 -0.08695 -1.74732 D46 2.62938 -0.00033 0.00000 -0.12293 -0.12375 2.50563 D47 -1.30385 -0.00006 0.00000 -0.05059 -0.04918 -1.35303 D48 2.86165 0.00026 0.00000 -0.04277 -0.04164 2.82001 D49 0.86822 -0.00042 0.00000 -0.07944 -0.07844 0.78978 D50 -3.06291 0.00065 0.00000 -0.07983 -0.07980 3.14047 D51 1.10259 0.00098 0.00000 -0.07201 -0.07226 1.03033 D52 -0.89084 0.00030 0.00000 -0.10868 -0.10906 -0.99990 D53 1.97563 0.00013 0.00000 -0.06494 -0.07035 1.90528 D54 -0.01956 0.00065 0.00000 -0.01606 -0.01511 -0.03467 D55 -2.66951 0.00010 0.00000 -0.07106 -0.06947 -2.73898 D56 -1.14522 -0.00065 0.00000 -0.05907 -0.06422 -1.20943 D57 -3.14041 -0.00012 0.00000 -0.01018 -0.00897 3.13380 D58 0.49283 -0.00068 0.00000 -0.06519 -0.06334 0.42949 D59 0.02349 -0.00034 0.00000 0.00298 0.00052 0.02401 D60 -3.13461 0.00028 0.00000 -0.00164 -0.00428 -3.13889 D61 0.03487 -0.00149 0.00000 0.17838 0.17908 0.21396 D62 -1.85229 -0.00118 0.00000 0.11295 0.11244 -1.73985 D63 1.74809 -0.00004 0.00000 0.24835 0.25033 1.99842 D64 1.89516 -0.00100 0.00000 0.08712 0.08864 1.98380 D65 0.00800 -0.00069 0.00000 0.02169 0.02199 0.02999 D66 -2.67481 0.00045 0.00000 0.15709 0.15989 -2.51492 D67 -1.75772 -0.00075 0.00000 0.13549 0.13761 -1.62010 D68 2.63830 -0.00044 0.00000 0.07005 0.07097 2.70927 D69 -0.04450 0.00070 0.00000 0.20545 0.20886 0.16436 D70 -1.91261 -0.00196 0.00000 -0.07254 -0.06690 -1.97951 D71 1.23853 -0.00145 0.00000 -0.05388 -0.05087 1.18766 D72 0.00594 0.00053 0.00000 -0.02049 -0.02192 -0.01598 D73 -3.12611 0.00104 0.00000 -0.00183 -0.00589 -3.13200 D74 2.71051 -0.00067 0.00000 -0.10261 -0.09525 2.61526 D75 -0.42154 -0.00016 0.00000 -0.08396 -0.07922 -0.50076 D76 -0.01825 -0.00012 0.00000 0.01005 0.01275 -0.00549 D77 3.11585 -0.00052 0.00000 -0.00469 -0.00004 3.11581 D78 0.17818 0.00048 0.00000 0.11071 0.11027 0.28845 D79 2.28087 0.00058 0.00000 0.10987 0.10960 2.39047 D80 -2.00284 0.00156 0.00000 0.15450 0.15442 -1.84841 D81 2.39158 -0.00115 0.00000 0.07531 0.07483 2.46641 D82 -1.78890 -0.00105 0.00000 0.07447 0.07416 -1.71474 D83 0.21057 -0.00007 0.00000 0.11910 0.11898 0.32955 D84 -1.87415 -0.00050 0.00000 0.10329 0.10329 -1.77086 D85 0.22855 -0.00040 0.00000 0.10246 0.10262 0.33117 D86 2.22803 0.00058 0.00000 0.14708 0.14744 2.37547 Item Value Threshold Converged? Maximum Force 0.014685 0.000450 NO RMS Force 0.002021 0.000300 NO Maximum Displacement 0.494104 0.001800 NO RMS Displacement 0.126071 0.001200 NO Predicted change in Energy=-3.877071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524618 1.366943 0.760154 2 6 0 -0.131759 1.352527 -0.596413 3 6 0 -0.596267 0.303702 -1.408993 4 6 0 -1.306171 0.306299 1.217418 5 1 0 -0.081524 2.059580 1.472458 6 1 0 0.648654 2.038436 -0.947821 7 6 0 1.753241 -0.845397 -0.791086 8 6 0 0.387495 -1.320660 -0.453369 9 6 0 0.208350 -1.195203 0.935585 10 6 0 1.471648 -0.592552 1.457477 11 8 0 2.373886 -0.393050 0.389892 12 8 0 1.874136 -0.273903 2.565520 13 8 0 2.401501 -0.748613 -1.821480 14 6 0 -1.988570 -0.186244 -1.175698 15 6 0 -2.279910 -0.380135 0.312909 16 1 0 -2.190421 -1.129684 -1.742063 17 1 0 -2.687852 0.598607 -1.582586 18 1 0 -3.305611 0.025525 0.536635 19 1 0 -2.292527 -1.476380 0.554591 20 1 0 -0.160339 0.160046 -2.410498 21 1 0 -0.341990 -1.849717 1.621291 22 1 0 -0.130301 -2.037801 -1.095700 23 1 0 -1.490688 0.185757 2.297501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412382 0.000000 3 C 2.416778 1.405734 0.000000 4 C 1.394590 2.400796 2.720663 0.000000 5 H 1.087868 2.186933 3.413331 2.153787 0.000000 6 H 2.178222 1.096815 2.184448 3.392624 2.528113 7 C 3.534040 2.902067 2.687458 3.836729 4.114472 8 C 3.086713 2.726906 2.125925 2.882192 3.918521 9 C 2.670695 2.992260 2.896752 2.151212 3.311476 10 C 2.882874 3.251571 3.646396 2.929478 3.073495 11 O 3.411158 3.209064 3.541647 3.836237 3.635434 12 O 3.421366 4.082489 4.715218 3.502623 3.234893 13 O 4.438759 3.511835 3.203768 4.908622 4.990128 14 C 2.881505 2.480149 1.494317 2.536784 3.961475 15 C 2.516616 2.905777 2.503444 1.495826 3.482767 16 H 3.907574 3.422277 2.169529 3.406241 4.995198 17 H 3.279992 2.841574 2.119393 3.136002 4.273252 18 H 3.095688 3.621888 3.347147 2.130741 3.925288 19 H 3.354436 3.741182 3.146689 2.142471 4.270132 20 H 3.412087 2.171113 1.101673 3.807374 4.323400 21 H 3.334938 3.900869 3.726191 2.396073 3.920790 22 H 3.897687 3.426896 2.407886 3.496854 4.835943 23 H 2.166085 3.403349 3.814708 1.102341 2.485488 6 7 8 9 10 6 H 0.000000 7 C 3.092115 0.000000 8 C 3.405321 1.484988 0.000000 9 C 3.767958 2.343169 1.406067 0.000000 10 C 3.658535 2.280189 2.314490 1.493815 0.000000 11 O 3.267724 1.408732 2.348893 2.372926 1.411940 12 O 4.380900 3.407055 3.524131 2.506058 1.221185 13 O 3.406375 1.221196 2.501037 3.551162 3.411824 14 C 3.457757 3.818843 2.730264 3.209668 4.367129 15 C 4.001926 4.207324 2.930327 2.691375 3.928021 16 H 4.327604 4.066650 2.888400 3.595580 4.892476 17 H 3.688944 4.736552 3.796903 4.236381 5.287938 18 H 4.678849 5.302200 4.053560 3.741291 4.904301 19 H 4.823040 4.310130 2.867534 2.545310 3.970563 20 H 2.514407 2.700963 2.514551 3.628898 4.265093 21 H 4.764394 3.349360 2.261916 1.096110 2.212822 22 H 4.152631 2.249966 1.093157 2.225033 3.342709 23 H 4.305963 4.596273 3.655701 2.578488 3.175979 11 12 13 14 15 11 O 0.000000 12 O 2.235466 0.000000 13 O 2.239944 4.444011 0.000000 14 C 4.639490 5.378187 4.472809 0.000000 15 C 4.654451 4.726695 5.158197 1.529190 0.000000 16 H 5.091244 5.984001 4.608391 1.118746 2.189234 17 H 5.522250 6.227342 5.270065 1.127184 2.171924 18 H 5.696790 5.570979 6.223433 2.170605 1.125466 19 H 4.793343 4.780258 5.311239 2.179619 1.122641 20 H 3.817119 5.393344 2.781300 2.233177 3.493039 21 H 3.318766 2.878536 4.537824 3.647125 2.761715 22 H 3.344120 4.531406 2.932368 2.624467 3.058244 23 H 4.348440 3.406636 5.743534 3.528368 2.209459 16 17 18 19 20 16 H 0.000000 17 H 1.805508 0.000000 18 H 2.787583 2.280602 0.000000 19 H 2.324919 3.004892 1.811733 0.000000 20 H 2.496285 2.695569 4.312357 4.001983 0.000000 21 H 3.904780 4.664996 3.670975 2.254291 4.508600 22 H 2.342340 3.705236 4.123641 2.777386 2.561275 23 H 4.305589 4.081510 2.533825 2.538381 4.892417 21 22 23 21 H 0.000000 22 H 2.731708 0.000000 23 H 2.433089 4.278864 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 -0.919667 -0.936151 1.341830 2 6 0 -0.769182 0.458430 1.507113 3 6 0 -1.167724 1.296952 0.451587 4 6 0 -1.405382 -1.392556 0.116818 5 1 0 -0.494342 -1.641498 2.052492 6 1 0 -0.198348 0.850619 2.357606 7 6 0 1.421988 1.174049 -0.256027 8 6 0 0.243760 0.682772 -1.014719 9 6 0 0.285595 -0.722569 -1.031846 10 6 0 1.488834 -1.105048 -0.233467 11 8 0 2.143227 0.061253 0.219395 12 8 0 2.010617 -2.165523 0.073827 13 8 0 1.855489 2.275677 0.043659 14 6 0 -2.386899 0.905728 -0.318826 15 6 0 -2.378606 -0.580731 -0.677707 16 1 0 -2.508048 1.531578 -1.238188 17 1 0 -3.276345 1.114141 0.341472 18 1 0 -3.407140 -1.001599 -0.499766 19 1 0 -2.150244 -0.703230 -1.770029 20 1 0 -0.891192 2.363153 0.472280 21 1 0 -0.010855 -1.411084 -1.831546 22 1 0 -0.237452 1.310498 -1.769297 23 1 0 -1.377005 -2.469092 -0.118601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2551534 0.8682349 0.6561110 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 469.3436031537 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998834 -0.044011 -0.001330 0.019795 Ang= -5.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.484443409277E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9990 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 0.003012389 -0.008332651 -0.025344316 2 6 -0.007148493 -0.005042360 0.016252884 3 6 0.000092090 0.005160350 0.007112536 4 6 0.000828434 -0.005752454 -0.004467904 5 1 0.003327029 0.007221395 0.003156181 6 1 0.000643739 0.001240817 -0.001064952 7 6 0.001113233 0.002256876 0.002791931 8 6 -0.006857135 -0.000874648 -0.011150585 9 6 0.004397025 0.003061500 0.011617387 10 6 0.003207764 0.001712910 0.001590604 11 8 -0.000670036 -0.000712319 0.001637077 12 8 -0.000439627 -0.000036457 -0.001743855 13 8 0.000167693 -0.000876066 0.001202985 14 6 0.002752404 0.003394132 0.006261707 15 6 -0.000315783 0.002131709 -0.001779758 16 1 0.000939938 -0.000883462 0.000590080 17 1 -0.000051364 -0.001244969 -0.000457166 18 1 0.000386609 -0.000780368 -0.000112917 19 1 -0.002009324 -0.000078946 -0.000116931 20 1 -0.001422187 0.000007228 -0.000888340 21 1 -0.002692541 -0.000263580 -0.004785755 22 1 0.000379966 -0.001047989 -0.000249836 23 1 0.000358175 -0.000260649 -0.000051057 ------------------------------------------------------------------- Cartesian Forces: Max 0.025344316 RMS 0.005040131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019012184 RMS 0.002205353 Search for a saddle point. Step number 22 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 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06263 0.00041 0.00488 0.00843 0.01305 Eigenvalues --- 0.01346 0.01495 0.01622 0.01787 0.02067 Eigenvalues --- 0.02209 0.02327 0.02835 0.03074 0.03779 Eigenvalues --- 0.03994 0.04131 0.04244 0.04681 0.04782 Eigenvalues --- 0.05236 0.05329 0.05513 0.06069 0.06279 Eigenvalues --- 0.06933 0.07175 0.07273 0.08593 0.09320 Eigenvalues --- 0.10488 0.10889 0.11520 0.12000 0.12968 Eigenvalues --- 0.13871 0.15505 0.16129 0.21345 0.22395 Eigenvalues --- 0.23860 0.27952 0.28182 0.32635 0.34944 Eigenvalues --- 0.35589 0.37615 0.39256 0.39424 0.39774 Eigenvalues --- 0.41083 0.41130 0.41801 0.42966 0.43587 Eigenvalues --- 0.44615 0.45173 0.56353 0.65190 0.71412 Eigenvalues --- 0.78131 1.40087 1.40945 Eigenvectors required to have negative eigenvalues: R9 R6 D68 R1 D66 1 0.52858 0.49854 0.18805 0.17085 -0.16568 D9 D58 D64 A29 D55 1 0.15590 -0.14055 -0.13809 -0.13572 -0.13169 RFO step: Lambda0=7.135769597D-04 Lambda=-4.12119608D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04504576 RMS(Int)= 0.00095616 Iteration 2 RMS(Cart)= 0.00111613 RMS(Int)= 0.00031619 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00031619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66901 -0.01901 0.00000 -0.03542 -0.03513 2.63388 R2 2.63539 0.00255 0.00000 -0.00392 -0.00375 2.63164 R3 2.05577 0.00802 0.00000 0.03321 0.03321 2.08898 R4 2.65645 -0.00652 0.00000 -0.01964 -0.01953 2.63692 R5 2.07268 0.00158 0.00000 0.00983 0.00983 2.08251 R6 4.01742 -0.00134 0.00000 0.06618 0.06599 4.08341 R7 2.82385 -0.00333 0.00000 -0.00701 -0.00733 2.81651 R8 2.08186 0.00024 0.00000 0.00137 0.00137 2.08323 R9 4.06520 -0.00368 0.00000 0.02946 0.02957 4.09477 R10 2.82670 -0.00247 0.00000 -0.00729 -0.00703 2.81967 R11 2.08312 -0.00008 0.00000 0.00037 0.00037 2.08350 R12 2.80622 0.00159 0.00000 0.00304 0.00301 2.80923 R13 2.66212 0.00036 0.00000 0.00218 0.00214 2.66425 R14 2.30773 -0.00100 0.00000 -0.00052 -0.00052 2.30720 R15 2.65708 0.00392 0.00000 0.00779 0.00758 2.66466 R16 2.06577 0.00065 0.00000 -0.00054 -0.00054 2.06523 R17 2.82290 0.00191 0.00000 -0.00369 -0.00364 2.81926 R18 2.07135 -0.00148 0.00000 -0.00439 -0.00439 2.06696 R19 2.66818 -0.00242 0.00000 -0.00372 -0.00372 2.66446 R20 2.30771 -0.00174 0.00000 -0.00109 -0.00109 2.30662 R21 2.88975 -0.00606 0.00000 -0.00869 -0.00882 2.88093 R22 2.11412 0.00028 0.00000 0.00329 0.00329 2.11742 R23 2.13007 -0.00067 0.00000 -0.00050 -0.00050 2.12957 R24 2.12682 -0.00066 0.00000 -0.00021 -0.00021 2.12661 R25 2.12148 0.00007 0.00000 0.00096 0.00096 2.12244 A1 2.05223 0.00210 0.00000 0.01277 0.01247 2.06470 A2 2.12011 -0.00343 0.00000 -0.01682 -0.01686 2.10325 A3 2.09186 0.00160 0.00000 0.00844 0.00850 2.10036 A4 2.06111 0.00126 0.00000 -0.00244 -0.00272 2.05840 A5 2.09354 -0.00015 0.00000 0.01142 0.01149 2.10503 A6 2.11356 -0.00094 0.00000 -0.00682 -0.00673 2.10682 A7 1.72878 0.00069 0.00000 -0.02135 -0.02160 1.70718 A8 2.05134 -0.00024 0.00000 0.01825 0.01792 2.06926 A9 2.08521 0.00035 0.00000 0.00643 0.00654 2.09175 A10 1.68148 0.00037 0.00000 -0.00707 -0.00684 1.67464 A11 1.69703 -0.00045 0.00000 0.00914 0.00927 1.70630 A12 2.05766 -0.00038 0.00000 -0.01630 -0.01621 2.04145 A13 1.66427 -0.00101 0.00000 0.00336 0.00344 1.66770 A14 2.11246 -0.00114 0.00000 0.00267 0.00246 2.11492 A15 2.09236 0.00179 0.00000 0.00350 0.00365 2.09601 A16 1.62961 0.00335 0.00000 0.01032 0.01020 1.63981 A17 1.74151 -0.00176 0.00000 -0.01802 -0.01796 1.72355 A18 2.01899 -0.00087 0.00000 -0.00467 -0.00464 2.01434 A19 1.89369 0.00155 0.00000 0.00662 0.00649 1.90018 A20 2.35388 -0.00028 0.00000 0.00000 -0.00001 2.35387 A21 2.03535 -0.00127 0.00000 -0.00620 -0.00622 2.02913 A22 1.64970 0.00190 0.00000 0.02763 0.02779 1.67749 A23 1.89326 -0.00153 0.00000 -0.00170 -0.00220 1.89106 A24 1.58873 0.00075 0.00000 -0.02036 -0.01998 1.56876 A25 1.88943 -0.00301 0.00000 -0.01493 -0.01471 1.87472 A26 2.10826 0.00138 0.00000 0.01487 0.01482 2.12309 A27 2.18784 0.00122 0.00000 0.00034 0.00011 2.18795 A28 1.85604 -0.00272 0.00000 -0.00465 -0.00541 1.85064 A29 1.84215 0.00147 0.00000 -0.02456 -0.02378 1.81837 A30 1.55213 0.00049 0.00000 -0.01431 -0.01441 1.53772 A31 1.84769 0.00095 0.00000 0.01278 0.01262 1.86030 A32 2.25062 -0.00123 0.00000 -0.03448 -0.03513 2.21549 A33 2.03414 0.00082 0.00000 0.04651 0.04658 2.08073 A34 1.91053 -0.00023 0.00000 -0.00595 -0.00590 1.90463 A35 2.34759 0.00046 0.00000 0.00287 0.00283 2.35042 A36 2.02482 -0.00023 0.00000 0.00319 0.00317 2.02799 A37 1.88281 0.00073 0.00000 0.00195 0.00189 1.88469 A38 1.95095 0.00177 0.00000 0.01774 0.01683 1.96778 A39 1.94504 -0.00028 0.00000 -0.00913 -0.00889 1.93615 A40 1.86855 -0.00079 0.00000 -0.00255 -0.00234 1.86621 A41 1.92999 -0.00066 0.00000 -0.00857 -0.00808 1.92190 A42 1.89810 -0.00045 0.00000 0.00369 0.00372 1.90181 A43 1.86764 0.00033 0.00000 -0.00146 -0.00162 1.86603 A44 1.98934 -0.00350 0.00000 -0.01207 -0.01240 1.97694 A45 1.88353 0.00182 0.00000 0.00370 0.00376 1.88729 A46 1.90207 0.00112 0.00000 0.00961 0.00980 1.91187 A47 1.89805 0.00020 0.00000 0.00705 0.00715 1.90520 A48 1.91295 0.00164 0.00000 0.00474 0.00489 1.91784 A49 1.87436 -0.00119 0.00000 -0.01344 -0.01350 1.86086 D1 0.04416 -0.00008 0.00000 -0.00188 -0.00187 0.04229 D2 -2.91444 -0.00104 0.00000 -0.01416 -0.01396 -2.92840 D3 2.97720 0.00162 0.00000 0.02309 0.02278 2.99999 D4 0.01861 0.00066 0.00000 0.01081 0.01069 0.02930 D5 1.13564 0.00263 0.00000 0.01559 0.01543 1.15107 D6 -0.56079 -0.00051 0.00000 0.00088 0.00082 -0.55998 D7 2.95980 0.00036 0.00000 -0.00273 -0.00274 2.95706 D8 -1.80092 0.00158 0.00000 -0.00580 -0.00602 -1.80694 D9 2.78583 -0.00155 0.00000 -0.02051 -0.02064 2.76520 D10 0.02325 -0.00068 0.00000 -0.02412 -0.02420 -0.00095 D11 -1.13302 -0.00101 0.00000 -0.01724 -0.01680 -1.14982 D12 0.64852 -0.00025 0.00000 -0.03255 -0.03248 0.61604 D13 -2.94256 -0.00101 0.00000 -0.01679 -0.01627 -2.95882 D14 1.82338 0.00005 0.00000 -0.00281 -0.00269 1.82068 D15 -2.67827 0.00081 0.00000 -0.01812 -0.01838 -2.69664 D16 0.01384 0.00005 0.00000 -0.00236 -0.00216 0.01168 D17 -1.12595 0.00173 0.00000 0.06344 0.06339 -1.06257 D18 0.81070 -0.00110 0.00000 0.05774 0.05791 0.86861 D19 3.04535 0.00013 0.00000 0.04870 0.04890 3.09426 D20 3.07586 0.00173 0.00000 0.05090 0.05097 3.12683 D21 -1.27068 -0.00109 0.00000 0.04519 0.04549 -1.22519 D22 0.96398 0.00014 0.00000 0.03615 0.03648 1.00047 D23 0.99456 0.00214 0.00000 0.06730 0.06725 1.06180 D24 2.93121 -0.00069 0.00000 0.06160 0.06177 2.99298 D25 -1.11732 0.00054 0.00000 0.05256 0.05276 -1.06456 D26 -0.79493 0.00001 0.00000 0.06048 0.06091 -0.73403 D27 -2.96450 -0.00023 0.00000 0.06532 0.06569 -2.89882 D28 1.28196 -0.00001 0.00000 0.07353 0.07375 1.35570 D29 1.01458 0.00096 0.00000 0.03628 0.03618 1.05076 D30 -1.15499 0.00072 0.00000 0.04111 0.04097 -1.11402 D31 3.09147 0.00094 0.00000 0.04933 0.04902 3.14049 D32 2.78894 0.00056 0.00000 0.03920 0.03951 2.82845 D33 0.61937 0.00032 0.00000 0.04404 0.04430 0.66366 D34 -1.41736 0.00054 0.00000 0.05225 0.05235 -1.36501 D35 -1.19156 0.00125 0.00000 0.05152 0.05163 -1.13993 D36 0.76609 0.00181 0.00000 0.05337 0.05350 0.81959 D37 2.81354 0.00299 0.00000 0.09463 0.09512 2.90866 D38 0.93105 0.00046 0.00000 0.05616 0.05614 0.98719 D39 2.88871 0.00101 0.00000 0.05801 0.05801 2.94672 D40 -1.34703 0.00220 0.00000 0.09927 0.09963 -1.24740 D41 2.96933 0.00004 0.00000 0.05092 0.05081 3.02014 D42 -1.35620 0.00060 0.00000 0.05276 0.05268 -1.30352 D43 0.69125 0.00178 0.00000 0.09403 0.09430 0.78555 D44 0.36282 -0.00057 0.00000 0.02820 0.02819 0.39100 D45 -1.74732 0.00013 0.00000 0.02438 0.02444 -1.72288 D46 2.50563 -0.00005 0.00000 0.03317 0.03317 2.53880 D47 -1.35303 -0.00128 0.00000 0.01749 0.01743 -1.33560 D48 2.82001 -0.00058 0.00000 0.01367 0.01369 2.83370 D49 0.78978 -0.00076 0.00000 0.02246 0.02242 0.81220 D50 3.14047 -0.00085 0.00000 0.03327 0.03322 -3.10950 D51 1.03033 -0.00015 0.00000 0.02945 0.02947 1.05981 D52 -0.99990 -0.00033 0.00000 0.03824 0.03820 -0.96170 D53 1.90528 -0.00174 0.00000 0.01901 0.01843 1.92372 D54 -0.03467 -0.00019 0.00000 0.01339 0.01351 -0.02116 D55 -2.73898 0.00045 0.00000 0.01361 0.01395 -2.72503 D56 -1.20943 -0.00188 0.00000 -0.00181 -0.00245 -1.21188 D57 3.13380 -0.00033 0.00000 -0.00743 -0.00737 3.12643 D58 0.42949 0.00031 0.00000 -0.00721 -0.00694 0.42255 D59 0.02401 -0.00034 0.00000 -0.01068 -0.01107 0.01294 D60 -3.13889 -0.00022 0.00000 0.00589 0.00550 -3.13339 D61 0.21396 0.00125 0.00000 -0.05845 -0.05798 0.15597 D62 -1.73985 0.00034 0.00000 -0.03434 -0.03429 -1.77415 D63 1.99842 -0.00108 0.00000 -0.09860 -0.09775 1.90067 D64 1.98380 0.00156 0.00000 -0.03403 -0.03356 1.95024 D65 0.02999 0.00065 0.00000 -0.00992 -0.00987 0.02012 D66 -2.51492 -0.00078 0.00000 -0.07418 -0.07332 -2.58825 D67 -1.62010 0.00085 0.00000 -0.02997 -0.02961 -1.64971 D68 2.70927 -0.00006 0.00000 -0.00586 -0.00592 2.70335 D69 0.16436 -0.00148 0.00000 -0.07012 -0.06937 0.09499 D70 -1.97951 0.00109 0.00000 0.01358 0.01412 -1.96539 D71 1.18766 0.00122 0.00000 0.00806 0.00814 1.19579 D72 -0.01598 -0.00095 0.00000 0.00333 0.00314 -0.01284 D73 -3.13200 -0.00081 0.00000 -0.00218 -0.00284 -3.13484 D74 2.61526 -0.00056 0.00000 0.02768 0.02928 2.64454 D75 -0.50076 -0.00042 0.00000 0.02216 0.02330 -0.47746 D76 -0.00549 0.00081 0.00000 0.00478 0.00511 -0.00038 D77 3.11581 0.00071 0.00000 0.00918 0.00988 3.12568 D78 0.28845 -0.00092 0.00000 -0.06121 -0.06108 0.22737 D79 2.39047 -0.00075 0.00000 -0.05935 -0.05935 2.33112 D80 -1.84841 -0.00114 0.00000 -0.06878 -0.06872 -1.91713 D81 2.46641 -0.00048 0.00000 -0.06648 -0.06643 2.39999 D82 -1.71474 -0.00031 0.00000 -0.06462 -0.06470 -1.77944 D83 0.32955 -0.00070 0.00000 -0.07405 -0.07406 0.25549 D84 -1.77086 -0.00073 0.00000 -0.07099 -0.07082 -1.84168 D85 0.33117 -0.00055 0.00000 -0.06913 -0.06909 0.26208 D86 2.37547 -0.00095 0.00000 -0.07856 -0.07846 2.29701 Item Value Threshold Converged? Maximum Force 0.019012 0.000450 NO RMS Force 0.002205 0.000300 NO Maximum Displacement 0.156294 0.001800 NO RMS Displacement 0.044987 0.001200 NO Predicted change in Energy=-2.082728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499949 1.359650 0.724676 2 6 0 -0.141048 1.350847 -0.622085 3 6 0 -0.632377 0.319107 -1.422861 4 6 0 -1.283788 0.313992 1.205863 5 1 0 -0.031756 2.074905 1.425539 6 1 0 0.633366 2.037294 -1.000916 7 6 0 1.786603 -0.809383 -0.760761 8 6 0 0.417880 -1.314155 -0.474880 9 6 0 0.216645 -1.222552 0.917757 10 6 0 1.460791 -0.630462 1.489827 11 8 0 2.381861 -0.395600 0.448439 12 8 0 1.833754 -0.339053 2.614935 13 8 0 2.463960 -0.680107 -1.768291 14 6 0 -2.002766 -0.201233 -1.153273 15 6 0 -2.290451 -0.360695 0.335342 16 1 0 -2.173995 -1.172498 -1.685080 17 1 0 -2.727976 0.543328 -1.588756 18 1 0 -3.301501 0.076829 0.565071 19 1 0 -2.344769 -1.451039 0.599266 20 1 0 -0.236130 0.179381 -2.442051 21 1 0 -0.394084 -1.884333 1.538584 22 1 0 -0.083569 -2.020446 -1.141266 23 1 0 -1.440339 0.194309 2.290648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393791 0.000000 3 C 2.390018 1.395398 0.000000 4 C 1.392603 2.392136 2.708238 0.000000 5 H 1.105443 2.174619 3.399553 2.171787 0.000000 6 H 2.172849 1.102017 2.175388 3.393394 2.516245 7 C 3.484185 2.898562 2.750151 3.815348 4.050365 8 C 3.070924 2.726959 2.160846 2.893343 3.911456 9 C 2.686737 3.020172 2.928489 2.166858 3.345560 10 C 2.896636 3.309327 3.710362 2.916392 3.090443 11 O 3.385563 3.249795 3.619144 3.809750 3.589383 12 O 3.450338 4.151373 4.776900 3.482962 3.274444 13 O 4.377242 3.496374 3.271858 4.886659 4.900943 14 C 2.867317 2.481352 1.490435 2.519505 3.964336 15 C 2.513377 2.909635 2.510502 1.492106 3.496052 16 H 3.875710 3.410293 2.161071 3.370411 4.981041 17 H 3.313979 2.877279 2.114079 3.154071 4.324501 18 H 3.085417 3.608452 3.336884 2.130264 3.927333 19 H 3.364381 3.768110 3.186645 2.146852 4.297097 20 H 3.389808 2.166483 1.102398 3.797760 4.311964 21 H 3.346203 3.898577 3.698931 2.394767 3.977389 22 H 3.883319 3.411520 2.419503 3.521242 4.833537 23 H 2.166707 3.392602 3.802437 1.102539 2.503830 6 7 8 9 10 6 H 0.000000 7 C 3.080780 0.000000 8 C 3.399317 1.486581 0.000000 9 C 3.805464 2.335144 1.410079 0.000000 10 C 3.742373 2.281076 2.327051 1.491889 0.000000 11 O 3.328189 1.409863 2.356582 2.364798 1.409971 12 O 4.490249 3.408629 3.535884 2.505199 1.220610 13 O 3.365146 1.220919 2.502273 3.543942 3.409420 14 C 3.461706 3.857879 2.749243 3.202818 4.377949 15 C 4.010566 4.245601 2.983388 2.714321 3.934136 16 H 4.318810 4.083203 2.863995 3.534463 4.856490 17 H 3.725065 4.785062 3.819342 4.251086 5.329279 18 H 4.666789 5.332167 4.104891 3.766979 4.902536 19 H 4.857813 4.396547 2.967281 2.591233 3.993586 20 H 2.506938 2.809954 2.555023 3.668614 4.358331 21 H 4.783709 3.346326 2.244644 1.093787 2.239448 22 H 4.122979 2.260310 1.092872 2.228529 3.352574 23 H 4.304793 4.553202 3.657401 2.576416 3.120595 11 12 13 14 15 11 O 0.000000 12 O 2.235469 0.000000 13 O 2.236421 4.441412 0.000000 14 C 4.672067 5.379337 4.534226 0.000000 15 C 4.673811 4.712333 5.208812 1.524521 0.000000 16 H 5.090314 5.936902 4.664761 1.120488 2.180525 17 H 5.580518 6.265699 5.337155 1.126919 2.170446 18 H 5.704156 5.544884 6.265626 2.171805 1.125355 19 H 4.845383 4.770690 5.415121 2.179535 1.123147 20 H 3.942007 5.488743 2.912586 2.219644 3.496545 21 H 3.333258 2.917135 4.533652 3.559041 2.713941 22 H 3.353451 4.540072 2.946111 2.644428 3.131370 23 H 4.283800 3.333065 5.699398 3.511889 2.203166 16 17 18 19 20 16 H 0.000000 17 H 1.805611 0.000000 18 H 2.809852 2.277175 0.000000 19 H 2.307594 2.985262 1.803022 0.000000 20 H 2.481108 2.658921 4.295323 4.044037 0.000000 21 H 3.750574 4.595742 3.639637 2.207993 4.486571 22 H 2.320481 3.710266 4.203004 2.909760 2.560186 23 H 4.267649 4.102390 2.540737 2.527041 4.883521 21 22 23 21 H 0.000000 22 H 2.701212 0.000000 23 H 2.445608 4.303952 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 -0.894960 -0.850426 1.373204 2 6 0 -0.799898 0.535637 1.484760 3 6 0 -1.236546 1.309575 0.408891 4 6 0 -1.370622 -1.385533 0.178738 5 1 0 -0.441751 -1.507369 2.138078 6 1 0 -0.248670 0.994757 2.321298 7 6 0 1.428100 1.170634 -0.257212 8 6 0 0.252712 0.684179 -1.026465 9 6 0 0.303356 -0.724989 -1.028224 10 6 0 1.503733 -1.109025 -0.229886 11 8 0 2.154341 0.059235 0.217212 12 8 0 2.021924 -2.168386 0.084948 13 8 0 1.869080 2.270149 0.038160 14 6 0 -2.413765 0.839948 -0.375331 15 6 0 -2.382795 -0.660471 -0.643557 16 1 0 -2.501964 1.402237 -1.340497 17 1 0 -3.331142 1.084633 0.231706 18 1 0 -3.395183 -1.096994 -0.417852 19 1 0 -2.187014 -0.849783 -1.733185 20 1 0 -1.020065 2.390284 0.386824 21 1 0 -0.048934 -1.394404 -1.818254 22 1 0 -0.227752 1.300738 -1.790258 23 1 0 -1.296177 -2.469257 -0.009919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581341 0.8586291 0.6518116 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 468.7280803608 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.013278 0.000909 -0.004370 Ang= 1.61 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) = -0.504386085239E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 0.001034863 0.001407743 0.005249208 2 6 0.001632260 -0.000172172 -0.003839114 3 6 -0.000169306 0.001372534 -0.001284562 4 6 -0.000351622 -0.001649368 0.001031276 5 1 -0.001462382 -0.001567168 -0.002145819 6 1 -0.000861423 -0.000364429 0.000457711 7 6 0.000223080 0.000664947 0.001027269 8 6 -0.002280813 0.000031644 0.000927273 9 6 0.002306285 0.000135510 -0.000344442 10 6 0.000287329 0.000045488 -0.000275041 11 8 -0.000849222 -0.000298064 0.000465914 12 8 -0.000120600 0.000050037 -0.000678666 13 8 -0.000056667 -0.000418659 0.000469456 14 6 0.000068081 0.000186428 0.002272298 15 6 0.000515018 0.000988836 -0.001143454 16 1 0.000546812 -0.000332620 0.000100050 17 1 -0.000308692 -0.000858189 -0.000329723 18 1 0.000348390 0.000140988 -0.000184649 19 1 -0.000923937 0.000110504 -0.000121172 20 1 -0.000269460 -0.000516290 0.000068784 21 1 -0.000816143 0.000326710 -0.001261665 22 1 0.000836138 0.000353450 -0.000616041 23 1 0.000672009 0.000362142 0.000155113 ------------------------------------------------------------------- Cartesian Forces: Max 0.005249208 RMS 0.001177146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003034843 RMS 0.000483279 Search for a saddle point. Step number 23 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 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06310 -0.00234 0.00491 0.00843 0.01323 Eigenvalues --- 0.01350 0.01494 0.01634 0.01800 0.02006 Eigenvalues --- 0.02213 0.02327 0.02830 0.03081 0.03801 Eigenvalues --- 0.04003 0.04126 0.04220 0.04679 0.04789 Eigenvalues --- 0.05241 0.05334 0.05532 0.06072 0.06287 Eigenvalues --- 0.06936 0.07173 0.07274 0.08602 0.09370 Eigenvalues --- 0.10509 0.10942 0.11590 0.12078 0.12990 Eigenvalues --- 0.13856 0.15574 0.16165 0.21547 0.22469 Eigenvalues --- 0.23864 0.27997 0.28216 0.32690 0.34991 Eigenvalues --- 0.35678 0.37651 0.39257 0.39424 0.39765 Eigenvalues --- 0.41081 0.41129 0.41746 0.42900 0.43593 Eigenvalues --- 0.44594 0.45185 0.56368 0.65236 0.71506 Eigenvalues --- 0.78132 1.40087 1.40947 Eigenvectors required to have negative eigenvalues: R9 R6 D68 R1 D66 1 0.52771 0.49719 0.18718 0.17738 -0.16437 D9 D58 D64 A29 D55 1 0.15382 -0.14204 -0.13526 -0.13417 -0.13233 RFO step: Lambda0=2.335094391D-06 Lambda=-3.86828450D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09897843 RMS(Int)= 0.00476169 Iteration 2 RMS(Cart)= 0.00603819 RMS(Int)= 0.00132711 Iteration 3 RMS(Cart)= 0.00002002 RMS(Int)= 0.00132698 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63388 0.00303 0.00000 0.06283 0.06299 2.69688 R2 2.63164 -0.00004 0.00000 0.00895 0.00904 2.64068 R3 2.08898 -0.00299 0.00000 -0.06848 -0.06848 2.02050 R4 2.63692 -0.00058 0.00000 0.00022 0.00028 2.63720 R5 2.08251 -0.00099 0.00000 -0.02223 -0.02223 2.06028 R6 4.08341 -0.00015 0.00000 -0.05528 -0.05514 4.02827 R7 2.81651 0.00006 0.00000 0.00825 0.00933 2.82584 R8 2.08323 -0.00010 0.00000 -0.00263 -0.00263 2.08060 R9 4.09477 -0.00051 0.00000 -0.01944 -0.01994 4.07482 R10 2.81967 0.00010 0.00000 -0.00248 -0.00328 2.81640 R11 2.08350 0.00002 0.00000 -0.00144 -0.00144 2.08206 R12 2.80923 -0.00006 0.00000 0.01350 0.01378 2.82301 R13 2.66425 -0.00059 0.00000 -0.00818 -0.00775 2.65651 R14 2.30720 -0.00046 0.00000 -0.00089 -0.00089 2.30631 R15 2.66466 -0.00100 0.00000 -0.00892 -0.00968 2.65499 R16 2.06523 -0.00024 0.00000 -0.00111 -0.00111 2.06412 R17 2.81926 -0.00048 0.00000 -0.00898 -0.00941 2.80985 R18 2.06696 -0.00046 0.00000 -0.00354 -0.00354 2.06342 R19 2.66446 -0.00131 0.00000 -0.00735 -0.00736 2.65710 R20 2.30662 -0.00065 0.00000 -0.00054 -0.00054 2.30608 R21 2.88093 -0.00091 0.00000 -0.01339 -0.01299 2.86793 R22 2.11742 0.00016 0.00000 0.00355 0.00355 2.12097 R23 2.12957 -0.00024 0.00000 -0.00219 -0.00219 2.12737 R24 2.12661 -0.00030 0.00000 -0.00016 -0.00016 2.12645 R25 2.12244 -0.00009 0.00000 -0.00038 -0.00038 2.12206 A1 2.06470 -0.00032 0.00000 -0.00348 -0.00480 2.05990 A2 2.10325 -0.00010 0.00000 -0.01784 -0.01738 2.08587 A3 2.10036 0.00046 0.00000 0.02489 0.02541 2.12577 A4 2.05840 -0.00018 0.00000 0.00122 -0.00002 2.05838 A5 2.10503 -0.00015 0.00000 -0.02656 -0.02604 2.07899 A6 2.10682 0.00032 0.00000 0.02643 0.02712 2.13394 A7 1.70718 0.00003 0.00000 -0.01575 -0.01518 1.69201 A8 2.06926 -0.00003 0.00000 -0.00068 -0.00234 2.06693 A9 2.09175 0.00000 0.00000 0.02480 0.02486 2.11661 A10 1.67464 -0.00066 0.00000 -0.00132 -0.00272 1.67192 A11 1.70630 0.00022 0.00000 -0.02116 -0.02003 1.68627 A12 2.04145 0.00019 0.00000 -0.00801 -0.00727 2.03417 A13 1.66770 0.00009 0.00000 0.02459 0.02507 1.69277 A14 2.11492 -0.00030 0.00000 -0.03932 -0.04073 2.07419 A15 2.09601 -0.00015 0.00000 -0.01204 -0.01256 2.08345 A16 1.63981 -0.00032 0.00000 0.02911 0.02722 1.66702 A17 1.72355 0.00020 0.00000 -0.00497 -0.00400 1.71956 A18 2.01434 0.00046 0.00000 0.03336 0.03430 2.04864 A19 1.90018 0.00023 0.00000 0.00800 0.00819 1.90836 A20 2.35387 -0.00005 0.00000 -0.00644 -0.00657 2.34729 A21 2.02913 -0.00018 0.00000 -0.00150 -0.00162 2.02751 A22 1.67749 0.00024 0.00000 0.05861 0.06176 1.73925 A23 1.89106 0.00049 0.00000 0.03065 0.02678 1.91783 A24 1.56876 -0.00039 0.00000 -0.03639 -0.03539 1.53337 A25 1.87472 -0.00055 0.00000 -0.01781 -0.01875 1.85597 A26 2.12309 0.00007 0.00000 -0.04160 -0.04117 2.08192 A27 2.18795 0.00035 0.00000 0.03592 0.03539 2.22334 A28 1.85064 0.00022 0.00000 0.00858 0.00515 1.85578 A29 1.81837 -0.00016 0.00000 -0.05745 -0.05653 1.76184 A30 1.53772 -0.00031 0.00000 0.00498 0.00795 1.54567 A31 1.86030 0.00035 0.00000 0.01438 0.01587 1.87617 A32 2.21549 -0.00056 0.00000 -0.03121 -0.03284 2.18265 A33 2.08073 0.00034 0.00000 0.03752 0.03712 2.11785 A34 1.90463 0.00006 0.00000 -0.00205 -0.00291 1.90172 A35 2.35042 0.00016 0.00000 0.00529 0.00567 2.35610 A36 2.02799 -0.00022 0.00000 -0.00301 -0.00262 2.02537 A37 1.88469 -0.00010 0.00000 -0.00260 -0.00260 1.88210 A38 1.96778 0.00044 0.00000 0.02298 0.01871 1.98649 A39 1.93615 -0.00020 0.00000 -0.01147 -0.00927 1.92689 A40 1.86621 -0.00003 0.00000 0.00565 0.00588 1.87209 A41 1.92190 -0.00017 0.00000 -0.00294 -0.00248 1.91943 A42 1.90181 -0.00003 0.00000 -0.00239 -0.00050 1.90131 A43 1.86603 -0.00003 0.00000 -0.01339 -0.01404 1.85199 A44 1.97694 0.00055 0.00000 0.02551 0.01935 1.99629 A45 1.88729 0.00004 0.00000 -0.00920 -0.00649 1.88080 A46 1.91187 -0.00005 0.00000 0.01167 0.01272 1.92459 A47 1.90520 -0.00011 0.00000 -0.00735 -0.00575 1.89945 A48 1.91784 -0.00039 0.00000 -0.01142 -0.00967 1.90817 A49 1.86086 -0.00007 0.00000 -0.01148 -0.01247 1.84839 D1 0.04229 -0.00016 0.00000 -0.03252 -0.03162 0.01067 D2 -2.92840 -0.00013 0.00000 -0.04234 -0.04133 -2.96973 D3 2.99999 0.00011 0.00000 -0.00794 -0.00818 2.99180 D4 0.02930 0.00014 0.00000 -0.01776 -0.01789 0.01141 D5 1.15107 -0.00016 0.00000 -0.00825 -0.01061 1.14046 D6 -0.55998 0.00022 0.00000 -0.05084 -0.04933 -0.60931 D7 2.95706 0.00009 0.00000 -0.00177 -0.00308 2.95398 D8 -1.80694 -0.00037 0.00000 -0.02813 -0.02986 -1.83680 D9 2.76520 0.00001 0.00000 -0.07071 -0.06858 2.69662 D10 -0.00095 -0.00011 0.00000 -0.02164 -0.02234 -0.02329 D11 -1.14982 0.00057 0.00000 0.01377 0.01484 -1.13498 D12 0.61604 -0.00019 0.00000 0.00290 0.00236 0.61840 D13 -2.95882 0.00028 0.00000 0.04175 0.04170 -2.91712 D14 1.82068 0.00049 0.00000 0.01817 0.01934 1.84002 D15 -2.69664 -0.00026 0.00000 0.00730 0.00686 -2.68979 D16 0.01168 0.00021 0.00000 0.04616 0.04620 0.05787 D17 -1.06257 0.00052 0.00000 0.10103 0.09948 -0.96309 D18 0.86861 0.00014 0.00000 0.11227 0.11270 0.98130 D19 3.09426 0.00048 0.00000 0.14374 0.14277 -3.04616 D20 3.12683 0.00068 0.00000 0.10516 0.10537 -3.05099 D21 -1.22519 0.00030 0.00000 0.11640 0.11859 -1.10660 D22 1.00047 0.00064 0.00000 0.14788 0.14865 1.14912 D23 1.06180 0.00058 0.00000 0.11773 0.11703 1.17884 D24 2.99298 0.00020 0.00000 0.12896 0.13025 3.12323 D25 -1.06456 0.00054 0.00000 0.16044 0.16032 -0.90424 D26 -0.73403 0.00026 0.00000 0.10853 0.10739 -0.62664 D27 -2.89882 0.00031 0.00000 0.10405 0.10386 -2.79496 D28 1.35570 0.00047 0.00000 0.12284 0.12207 1.47777 D29 1.05076 -0.00009 0.00000 0.08933 0.08773 1.13849 D30 -1.11402 -0.00004 0.00000 0.08485 0.08420 -1.02982 D31 3.14049 0.00012 0.00000 0.10364 0.10241 -3.04028 D32 2.82845 -0.00015 0.00000 0.06273 0.06199 2.89044 D33 0.66366 -0.00010 0.00000 0.05826 0.05846 0.72212 D34 -1.36501 0.00006 0.00000 0.07705 0.07667 -1.28833 D35 -1.13993 -0.00011 0.00000 0.11657 0.11490 -1.02503 D36 0.81959 0.00030 0.00000 0.11211 0.11138 0.93097 D37 2.90866 0.00055 0.00000 0.14628 0.14596 3.05462 D38 0.98719 -0.00045 0.00000 0.08474 0.08229 1.06948 D39 2.94672 -0.00005 0.00000 0.08029 0.07877 3.02548 D40 -1.24740 0.00021 0.00000 0.11446 0.11335 -1.13405 D41 3.02014 -0.00001 0.00000 0.12413 0.12264 -3.14040 D42 -1.30352 0.00039 0.00000 0.11967 0.11912 -1.18439 D43 0.78555 0.00065 0.00000 0.15384 0.15370 0.93925 D44 0.39100 0.00030 0.00000 0.16555 0.16453 0.55554 D45 -1.72288 0.00006 0.00000 0.16490 0.16396 -1.55892 D46 2.53880 0.00014 0.00000 0.17738 0.17563 2.71444 D47 -1.33560 0.00044 0.00000 0.12486 0.12642 -1.20918 D48 2.83370 0.00020 0.00000 0.12421 0.12585 2.95955 D49 0.81220 0.00029 0.00000 0.13669 0.13752 0.94972 D50 -3.10950 0.00030 0.00000 0.11028 0.11010 -2.99940 D51 1.05981 0.00006 0.00000 0.10963 0.10952 1.16933 D52 -0.96170 0.00014 0.00000 0.12211 0.12120 -0.84050 D53 1.92372 0.00023 0.00000 0.04274 0.04033 1.96405 D54 -0.02116 -0.00026 0.00000 -0.00818 -0.00736 -0.02852 D55 -2.72503 -0.00007 0.00000 0.03015 0.02858 -2.69646 D56 -1.21188 0.00010 0.00000 0.02923 0.02746 -1.18442 D57 3.12643 -0.00039 0.00000 -0.02169 -0.02023 3.10620 D58 0.42255 -0.00020 0.00000 0.01664 0.01571 0.43826 D59 0.01294 0.00017 0.00000 0.01562 0.01450 0.02744 D60 -3.13339 0.00027 0.00000 0.02627 0.02470 -3.10868 D61 0.15597 0.00007 0.00000 -0.12781 -0.12974 0.02623 D62 -1.77415 0.00001 0.00000 -0.07290 -0.07492 -1.84906 D63 1.90067 -0.00040 0.00000 -0.12748 -0.12918 1.77150 D64 1.95024 0.00030 0.00000 -0.05698 -0.05708 1.89316 D65 0.02012 0.00024 0.00000 -0.00206 -0.00225 0.01787 D66 -2.58825 -0.00017 0.00000 -0.05665 -0.05651 -2.64476 D67 -1.64971 0.00001 0.00000 -0.12262 -0.12315 -1.77286 D68 2.70335 -0.00005 0.00000 -0.06770 -0.06833 2.63503 D69 0.09499 -0.00046 0.00000 -0.12228 -0.12259 -0.02760 D70 -1.96539 -0.00047 0.00000 0.02059 0.02319 -1.94220 D71 1.19579 -0.00034 0.00000 0.00504 0.00703 1.20282 D72 -0.01284 -0.00016 0.00000 0.01152 0.01100 -0.00183 D73 -3.13484 -0.00003 0.00000 -0.00403 -0.00516 -3.14000 D74 2.64454 -0.00011 0.00000 0.03678 0.03770 2.68225 D75 -0.47746 0.00001 0.00000 0.02122 0.02154 -0.45592 D76 -0.00038 -0.00001 0.00000 -0.01689 -0.01578 -0.01616 D77 3.12568 -0.00011 0.00000 -0.00446 -0.00295 3.12273 D78 0.22737 -0.00037 0.00000 -0.17802 -0.17969 0.04768 D79 2.33112 -0.00004 0.00000 -0.17814 -0.17931 2.15181 D80 -1.91713 -0.00041 0.00000 -0.20274 -0.20287 -2.12001 D81 2.39999 -0.00044 0.00000 -0.17844 -0.17998 2.22001 D82 -1.77944 -0.00011 0.00000 -0.17856 -0.17960 -1.95904 D83 0.25549 -0.00047 0.00000 -0.20316 -0.20317 0.05232 D84 -1.84168 -0.00059 0.00000 -0.19772 -0.19858 -2.04026 D85 0.26208 -0.00026 0.00000 -0.19783 -0.19821 0.06387 D86 2.29701 -0.00063 0.00000 -0.22244 -0.22177 2.07524 Item Value Threshold Converged? Maximum Force 0.003035 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.404812 0.001800 NO RMS Displacement 0.098816 0.001200 NO Predicted change in Energy=-3.612440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460569 1.354019 0.710233 2 6 0 -0.166168 1.346370 -0.686176 3 6 0 -0.668734 0.295384 -1.454554 4 6 0 -1.222802 0.302644 1.226273 5 1 0 0.021822 2.065287 1.346309 6 1 0 0.556327 2.061621 -1.079957 7 6 0 1.832829 -0.719685 -0.709376 8 6 0 0.452844 -1.261743 -0.526421 9 6 0 0.210081 -1.265932 0.857399 10 6 0 1.416505 -0.708897 1.524598 11 8 0 2.369168 -0.378794 0.544540 12 8 0 1.740022 -0.491541 2.681008 13 8 0 2.555395 -0.527735 -1.674022 14 6 0 -2.013268 -0.260029 -1.108310 15 6 0 -2.300359 -0.286238 0.381703 16 1 0 -2.134728 -1.288774 -1.540331 17 1 0 -2.782506 0.385371 -1.617291 18 1 0 -3.245766 0.291046 0.579636 19 1 0 -2.511823 -1.341865 0.700992 20 1 0 -0.311133 0.115294 -2.480176 21 1 0 -0.456379 -1.958785 1.375146 22 1 0 0.044014 -1.945619 -1.273592 23 1 0 -1.314409 0.186687 2.318096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427126 0.000000 3 C 2.418749 1.395546 0.000000 4 C 1.397386 2.421425 2.737494 0.000000 5 H 1.069204 2.164065 3.384414 2.161114 0.000000 6 H 2.177053 1.090251 2.181901 3.402645 2.484447 7 C 3.402236 2.874910 2.800620 3.758826 3.906617 8 C 3.034115 2.685321 2.131669 2.885660 3.842139 9 C 2.708426 3.057499 2.924918 2.156304 3.372165 10 C 2.905550 3.408298 3.772552 2.842210 3.110149 11 O 3.322273 3.304357 3.698613 3.719054 3.482297 12 O 3.483194 4.283620 4.850178 3.394894 3.357231 13 O 4.280387 3.448915 3.334772 4.834875 4.718597 14 C 2.884983 2.484048 1.495373 2.528184 3.946371 15 C 2.486605 2.891461 2.524346 1.490372 3.442770 16 H 3.853856 3.398351 2.160104 3.319385 4.922716 17 H 3.427396 2.938660 2.121936 3.244284 4.412403 18 H 2.984006 3.492837 3.283145 2.123831 3.796426 19 H 3.387554 3.827916 3.274742 2.154508 4.294704 20 H 3.425710 2.180596 1.101005 3.821519 4.307589 21 H 3.378875 3.906061 3.624027 2.392410 4.052488 22 H 3.883011 3.350585 2.358569 3.592886 4.790798 23 H 2.162621 3.418913 3.829046 1.101778 2.501804 6 7 8 9 10 6 H 0.000000 7 C 3.082604 0.000000 8 C 3.370736 1.493874 0.000000 9 C 3.865985 2.320879 1.404959 0.000000 10 C 3.898639 2.272462 2.332587 1.486910 0.000000 11 O 3.446883 1.405763 2.366190 2.355112 1.406076 12 O 4.697300 3.399318 3.540853 2.503188 1.220324 13 O 3.324749 1.220446 2.505290 3.528955 3.400156 14 C 3.463190 3.893956 2.724653 3.133549 4.347072 15 C 3.976122 4.296694 3.058828 2.736493 3.911513 16 H 4.321906 4.093392 2.779258 3.353768 4.726659 17 H 3.774434 4.831851 3.790841 4.219771 5.357293 18 H 4.510553 5.336221 4.161038 3.800554 4.861030 19 H 4.916202 4.610016 3.209706 2.727451 4.063341 20 H 2.549763 2.903360 2.509393 3.649501 4.438721 21 H 4.818378 3.334828 2.220025 1.091914 2.256602 22 H 4.044493 2.240784 1.092287 2.242917 3.353070 23 H 4.308340 4.460068 3.648618 2.562773 2.981544 11 12 13 14 15 11 O 0.000000 12 O 2.230030 0.000000 13 O 2.231341 4.430850 0.000000 14 C 4.685271 5.338512 4.611332 0.000000 15 C 4.673282 4.653346 5.278511 1.517645 0.000000 16 H 5.045773 5.785237 4.753347 1.122368 2.174104 17 H 5.638901 6.300604 5.415734 1.125758 2.163216 18 H 5.654856 5.466835 6.277169 2.161457 1.125268 19 H 4.977555 4.766728 5.655104 2.166218 1.122947 20 H 4.071491 5.586887 3.046368 2.218141 3.508362 21 H 3.342154 2.946567 4.518419 3.387805 2.680411 22 H 3.341689 4.541987 2.911661 2.664759 3.315062 23 H 4.127228 3.149801 5.605603 3.525367 2.223819 16 17 18 19 20 16 H 0.000000 17 H 1.796748 0.000000 18 H 2.867839 2.247220 0.000000 19 H 2.273444 2.903627 1.794380 0.000000 20 H 2.486003 2.631577 4.243278 4.133543 0.000000 21 H 3.430128 4.456525 3.670865 2.249427 4.380229 22 H 2.291181 3.679791 4.388597 3.285697 2.414402 23 H 4.211576 4.205003 2.600629 2.526915 4.902558 21 22 23 21 H 0.000000 22 H 2.695622 0.000000 23 H 2.495680 4.392296 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 -0.848288 -0.730635 1.429127 2 6 0 -0.850784 0.696483 1.433248 3 6 0 -1.302161 1.352805 0.287365 4 6 0 -1.285329 -1.384605 0.274135 5 1 0 -0.382115 -1.258831 2.233420 6 1 0 -0.366086 1.225477 2.254150 7 6 0 1.440501 1.151478 -0.242491 8 6 0 0.248784 0.690840 -1.016623 9 6 0 0.300497 -0.713150 -1.023537 10 6 0 1.497327 -1.120272 -0.240752 11 8 0 2.152498 0.033252 0.225274 12 8 0 2.006911 -2.186216 0.064662 13 8 0 1.902499 2.243368 0.047031 14 6 0 -2.423802 0.739905 -0.488788 15 6 0 -2.388916 -0.776973 -0.522161 16 1 0 -2.443506 1.146075 -1.534899 17 1 0 -3.384930 1.072714 -0.006291 18 1 0 -3.361866 -1.171639 -0.117395 19 1 0 -2.335894 -1.124182 -1.588765 20 1 0 -1.136488 2.431797 0.144040 21 1 0 -0.108872 -1.351975 -1.808773 22 1 0 -0.174423 1.342737 -1.784097 23 1 0 -1.128054 -2.470651 0.175730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2609964 0.8583523 0.6499310 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 468.7121221858 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999762 0.021605 -0.000033 -0.003120 Ang= 2.50 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) = -0.491102392681E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9990 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 -0.004951659 -0.016316932 -0.041310993 2 6 -0.011062734 -0.004959660 0.030830724 3 6 -0.002084734 0.000800427 0.008075266 4 6 0.003903633 0.006052702 -0.006166010 5 1 0.009741733 0.013573778 0.013184735 6 1 0.004083810 0.002886876 -0.003208703 7 6 -0.000877730 0.000257297 -0.003423158 8 6 0.008057025 0.000704519 -0.006264791 9 6 -0.008034973 0.000422346 0.003389766 10 6 -0.001126478 0.000092079 0.002215146 11 8 0.002154461 0.000121035 -0.000408589 12 8 -0.000346077 -0.000273445 0.001210600 13 8 0.000471060 0.000054013 -0.001058928 14 6 0.002800018 0.000755568 -0.004533243 15 6 -0.001889121 -0.003583058 0.003933730 16 1 0.001064713 -0.000177044 0.000149501 17 1 -0.000072639 0.000491553 -0.000533902 18 1 -0.000187858 0.001138529 0.000711848 19 1 0.000621399 -0.000316766 0.001116010 20 1 -0.000429118 0.002429137 -0.000865607 21 1 0.000183868 -0.000493483 0.002068572 22 1 -0.001171731 -0.002276237 0.001215054 23 1 -0.000846868 -0.001383234 -0.000327028 ------------------------------------------------------------------- Cartesian Forces: Max 0.041310993 RMS 0.007650904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026184773 RMS 0.003043287 Search for a saddle point. Step number 24 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 11 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06442 -0.00121 0.00463 0.00847 0.01120 Eigenvalues --- 0.01349 0.01421 0.01654 0.01705 0.02145 Eigenvalues --- 0.02230 0.02443 0.02887 0.03038 0.03856 Eigenvalues --- 0.04085 0.04130 0.04343 0.04684 0.04786 Eigenvalues --- 0.05247 0.05350 0.05633 0.06065 0.06369 Eigenvalues --- 0.06912 0.07186 0.07312 0.08622 0.09602 Eigenvalues --- 0.10590 0.11000 0.11658 0.12241 0.13005 Eigenvalues --- 0.13862 0.15596 0.16233 0.22161 0.23296 Eigenvalues --- 0.24203 0.28125 0.28228 0.32803 0.35099 Eigenvalues --- 0.36308 0.37789 0.39263 0.39433 0.39775 Eigenvalues --- 0.41082 0.41131 0.41855 0.42909 0.43613 Eigenvalues --- 0.44648 0.45197 0.56375 0.65296 0.71591 Eigenvalues --- 0.78183 1.40085 1.40953 Eigenvectors required to have negative eigenvalues: R9 R6 D68 R1 D66 1 -0.53159 -0.49578 -0.19636 -0.19220 0.16197 D9 D55 D58 D75 D74 1 -0.14570 0.12972 0.12854 -0.12717 -0.12297 RFO step: Lambda0=6.199541113D-04 Lambda=-7.37959123D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.09928566 RMS(Int)= 0.00500207 Iteration 2 RMS(Cart)= 0.00627585 RMS(Int)= 0.00170295 Iteration 3 RMS(Cart)= 0.00001862 RMS(Int)= 0.00170289 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00170289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69688 -0.02618 0.00000 -0.10136 -0.09942 2.59746 R2 2.64068 -0.00121 0.00000 -0.01877 -0.01823 2.62244 R3 2.02050 0.02127 0.00000 0.11764 0.11764 2.13814 R4 2.63720 -0.00130 0.00000 -0.00949 -0.00820 2.62900 R5 2.06028 0.00576 0.00000 0.03507 0.03507 2.09535 R6 4.02827 0.00025 0.00000 0.07962 0.07914 4.10741 R7 2.82584 -0.00381 0.00000 -0.01814 -0.02053 2.80532 R8 2.08060 0.00027 0.00000 0.00261 0.00261 2.08321 R9 4.07482 -0.00239 0.00000 0.02274 0.02315 4.09797 R10 2.81640 -0.00198 0.00000 0.00687 0.00753 2.82392 R11 2.08206 -0.00011 0.00000 0.00043 0.00043 2.08249 R12 2.82301 0.00017 0.00000 -0.01338 -0.01380 2.80921 R13 2.65651 0.00193 0.00000 0.00805 0.00879 2.66530 R14 2.30631 0.00112 0.00000 -0.00071 -0.00071 2.30560 R15 2.65499 0.00388 0.00000 -0.01122 -0.01175 2.64323 R16 2.06412 0.00103 0.00000 0.00196 0.00196 2.06608 R17 2.80985 0.00082 0.00000 0.00842 0.00824 2.81810 R18 2.06342 0.00118 0.00000 0.00193 0.00193 2.06535 R19 2.65710 0.00314 0.00000 0.01069 0.01157 2.66867 R20 2.30608 0.00101 0.00000 0.00028 0.00028 2.30636 R21 2.86793 0.00035 0.00000 0.01800 0.01594 2.88388 R22 2.12097 -0.00001 0.00000 0.00329 0.00329 2.12426 R23 2.12737 0.00057 0.00000 0.00165 0.00165 2.12902 R24 2.12645 0.00087 0.00000 0.00299 0.00299 2.12944 R25 2.12206 0.00050 0.00000 -0.00020 -0.00020 2.12186 A1 2.05990 0.00237 0.00000 0.00417 0.00161 2.06150 A2 2.08587 -0.00050 0.00000 0.02357 0.02402 2.10989 A3 2.12577 -0.00180 0.00000 -0.03521 -0.03439 2.09137 A4 2.05838 0.00256 0.00000 0.02116 0.01909 2.07746 A5 2.07899 0.00029 0.00000 0.03525 0.03499 2.11398 A6 2.13394 -0.00276 0.00000 -0.06542 -0.06496 2.06898 A7 1.69201 -0.00026 0.00000 -0.01353 -0.01478 1.67723 A8 2.06693 0.00037 0.00000 0.03983 0.03942 2.10634 A9 2.11661 0.00042 0.00000 -0.02500 -0.02455 2.09206 A10 1.67192 0.00240 0.00000 -0.01611 -0.01779 1.65412 A11 1.68627 -0.00115 0.00000 0.02478 0.02702 1.71329 A12 2.03417 -0.00114 0.00000 -0.01294 -0.01244 2.02173 A13 1.69277 -0.00031 0.00000 0.01857 0.01647 1.70924 A14 2.07419 0.00098 0.00000 0.00796 0.00734 2.08152 A15 2.08345 0.00142 0.00000 -0.00203 -0.00129 2.08216 A16 1.66702 0.00173 0.00000 -0.03698 -0.03657 1.63045 A17 1.71956 -0.00165 0.00000 0.03417 0.03569 1.75525 A18 2.04864 -0.00230 0.00000 -0.01269 -0.01294 2.03570 A19 1.90836 -0.00087 0.00000 -0.01550 -0.01666 1.89170 A20 2.34729 0.00010 0.00000 0.00875 0.00926 2.35655 A21 2.02751 0.00077 0.00000 0.00664 0.00716 2.03467 A22 1.73925 0.00062 0.00000 0.06308 0.06476 1.80401 A23 1.91783 -0.00409 0.00000 -0.08066 -0.08504 1.83279 A24 1.53337 0.00244 0.00000 -0.03445 -0.03220 1.50117 A25 1.85597 0.00141 0.00000 0.02896 0.02990 1.88588 A26 2.08192 -0.00071 0.00000 -0.00634 -0.00630 2.07563 A27 2.22334 -0.00030 0.00000 0.00856 0.00556 2.22890 A28 1.85578 -0.00088 0.00000 0.06279 0.05629 1.91208 A29 1.76184 0.00016 0.00000 -0.07935 -0.07482 1.68702 A30 1.54567 0.00072 0.00000 -0.01298 -0.01665 1.52902 A31 1.87617 -0.00112 0.00000 -0.01716 -0.01774 1.85843 A32 2.18265 0.00222 0.00000 0.06635 0.06837 2.25102 A33 2.11785 -0.00113 0.00000 -0.03706 -0.03851 2.07933 A34 1.90172 0.00005 0.00000 0.00237 0.00154 1.90326 A35 2.35610 -0.00093 0.00000 -0.00535 -0.00498 2.35112 A36 2.02537 0.00088 0.00000 0.00302 0.00338 2.02874 A37 1.88210 0.00056 0.00000 0.00192 0.00212 1.88422 A38 1.98649 -0.00169 0.00000 -0.00647 -0.01223 1.97426 A39 1.92689 -0.00017 0.00000 -0.01350 -0.01237 1.91451 A40 1.87209 0.00043 0.00000 0.01457 0.01707 1.88916 A41 1.91943 0.00197 0.00000 0.02683 0.02819 1.94761 A42 1.90131 -0.00051 0.00000 -0.01039 -0.00820 1.89312 A43 1.85199 0.00002 0.00000 -0.01203 -0.01283 1.83916 A44 1.99629 -0.00370 0.00000 -0.01650 -0.01972 1.97657 A45 1.88080 0.00047 0.00000 -0.00716 -0.00730 1.87350 A46 1.92459 0.00036 0.00000 0.00246 0.00447 1.92906 A47 1.89945 0.00039 0.00000 -0.00394 -0.00180 1.89765 A48 1.90817 0.00295 0.00000 0.02825 0.02782 1.93599 A49 1.84839 -0.00028 0.00000 -0.00297 -0.00346 1.84493 D1 0.01067 -0.00017 0.00000 -0.03412 -0.03496 -0.02429 D2 -2.96973 -0.00049 0.00000 0.03279 0.03477 -2.93496 D3 2.99180 0.00016 0.00000 -0.08850 -0.09065 2.90116 D4 0.01141 -0.00016 0.00000 -0.02159 -0.02092 -0.00951 D5 1.14046 0.00198 0.00000 -0.01477 -0.01544 1.12502 D6 -0.60931 -0.00007 0.00000 0.01566 0.01592 -0.59339 D7 2.95398 0.00023 0.00000 0.03627 0.03663 2.99060 D8 -1.83680 0.00151 0.00000 0.03512 0.03401 -1.80280 D9 2.69662 -0.00054 0.00000 0.06555 0.06536 2.76198 D10 -0.02329 -0.00025 0.00000 0.08616 0.08607 0.06279 D11 -1.13498 -0.00247 0.00000 -0.02943 -0.02721 -1.16219 D12 0.61840 0.00024 0.00000 -0.04694 -0.04836 0.57004 D13 -2.91712 -0.00104 0.00000 -0.04397 -0.04387 -2.96100 D14 1.84002 -0.00182 0.00000 -0.08837 -0.08555 1.75447 D15 -2.68979 0.00090 0.00000 -0.10588 -0.10670 -2.79649 D16 0.05787 -0.00039 0.00000 -0.10291 -0.10221 -0.04434 D17 -0.96309 -0.00151 0.00000 0.10013 0.10085 -0.86224 D18 0.98130 -0.00099 0.00000 0.13487 0.13165 1.11295 D19 -3.04616 -0.00126 0.00000 0.10925 0.11046 -2.93570 D20 -3.05099 -0.00232 0.00000 0.06503 0.06650 -2.98449 D21 -1.10660 -0.00179 0.00000 0.09977 0.09730 -1.00930 D22 1.14912 -0.00206 0.00000 0.07415 0.07612 1.22524 D23 1.17884 -0.00139 0.00000 0.07688 0.07805 1.25688 D24 3.12323 -0.00086 0.00000 0.11162 0.10885 -3.05111 D25 -0.90424 -0.00113 0.00000 0.08600 0.08766 -0.81657 D26 -0.62664 0.00128 0.00000 0.16433 0.16476 -0.46188 D27 -2.79496 0.00007 0.00000 0.14423 0.14633 -2.64863 D28 1.47777 -0.00011 0.00000 0.15738 0.15860 1.63638 D29 1.13849 0.00243 0.00000 0.14784 0.14482 1.28332 D30 -1.02982 0.00122 0.00000 0.12774 0.12639 -0.90343 D31 -3.04028 0.00104 0.00000 0.14089 0.13866 -2.90161 D32 2.89044 0.00217 0.00000 0.16495 0.16378 3.05422 D33 0.72212 0.00096 0.00000 0.14486 0.14535 0.86747 D34 -1.28833 0.00079 0.00000 0.15801 0.15762 -1.13071 D35 -1.02503 0.00239 0.00000 0.14994 0.15416 -0.87087 D36 0.93097 0.00094 0.00000 0.12044 0.12073 1.05170 D37 3.05462 -0.00005 0.00000 0.07268 0.07510 3.12972 D38 1.06948 0.00367 0.00000 0.15418 0.15721 1.22669 D39 3.02548 0.00223 0.00000 0.12469 0.12377 -3.13393 D40 -1.13405 0.00124 0.00000 0.07692 0.07815 -1.05590 D41 -3.14040 0.00138 0.00000 0.13941 0.14176 -2.99864 D42 -1.18439 -0.00007 0.00000 0.10992 0.10832 -1.07607 D43 0.93925 -0.00106 0.00000 0.06215 0.06270 1.00195 D44 0.55554 -0.00175 0.00000 0.08809 0.08925 0.64478 D45 -1.55892 -0.00019 0.00000 0.10900 0.10901 -1.44991 D46 2.71444 -0.00031 0.00000 0.11523 0.11485 2.82929 D47 -1.20918 -0.00259 0.00000 0.08636 0.09003 -1.11915 D48 2.95955 -0.00104 0.00000 0.10726 0.10979 3.06935 D49 0.94972 -0.00116 0.00000 0.11349 0.11563 1.06536 D50 -2.99940 -0.00116 0.00000 0.07032 0.07171 -2.92769 D51 1.16933 0.00039 0.00000 0.09122 0.09148 1.26081 D52 -0.84050 0.00027 0.00000 0.09746 0.09732 -0.74318 D53 1.96405 -0.00269 0.00000 -0.02246 -0.02469 1.93935 D54 -0.02852 0.00107 0.00000 0.03113 0.03158 0.00306 D55 -2.69646 0.00037 0.00000 -0.02783 -0.02699 -2.72345 D56 -1.18442 -0.00260 0.00000 -0.04209 -0.04415 -1.22857 D57 3.10620 0.00116 0.00000 0.01149 0.01212 3.11831 D58 0.43826 0.00046 0.00000 -0.04746 -0.04645 0.39181 D59 0.02744 -0.00112 0.00000 -0.00003 -0.00033 0.02712 D60 -3.10868 -0.00119 0.00000 0.01554 0.01502 -3.09366 D61 0.02623 -0.00089 0.00000 -0.16963 -0.16669 -0.14046 D62 -1.84906 -0.00024 0.00000 -0.09996 -0.09777 -1.94684 D63 1.77150 0.00030 0.00000 -0.11048 -0.10873 1.66277 D64 1.89316 -0.00123 0.00000 -0.11766 -0.11691 1.77625 D65 0.01787 -0.00058 0.00000 -0.04799 -0.04799 -0.03012 D66 -2.64476 -0.00004 0.00000 -0.05851 -0.05895 -2.70371 D67 -1.77286 -0.00053 0.00000 -0.05697 -0.05492 -1.82778 D68 2.63503 0.00011 0.00000 0.01270 0.01400 2.64902 D69 -0.02760 0.00066 0.00000 0.00218 0.00304 -0.02456 D70 -1.94220 0.00121 0.00000 0.01998 0.02292 -1.91928 D71 1.20282 0.00099 0.00000 0.00431 0.00701 1.20983 D72 -0.00183 -0.00006 0.00000 0.05056 0.04958 0.04775 D73 -3.14000 -0.00028 0.00000 0.03489 0.03367 -3.10632 D74 2.68225 0.00053 0.00000 0.09457 0.09392 2.77617 D75 -0.45592 0.00032 0.00000 0.07890 0.07801 -0.37791 D76 -0.01616 0.00074 0.00000 -0.03035 -0.02985 -0.04601 D77 3.12273 0.00091 0.00000 -0.01803 -0.01726 3.10547 D78 0.04768 0.00025 0.00000 -0.16911 -0.16745 -0.11977 D79 2.15181 -0.00131 0.00000 -0.19212 -0.19073 1.96108 D80 -2.12001 0.00018 0.00000 -0.18249 -0.18054 -2.30054 D81 2.22001 0.00032 0.00000 -0.17072 -0.17099 2.04902 D82 -1.95904 -0.00124 0.00000 -0.19373 -0.19426 -2.15331 D83 0.05232 0.00024 0.00000 -0.18409 -0.18407 -0.13175 D84 -2.04026 0.00116 0.00000 -0.17613 -0.17551 -2.21577 D85 0.06387 -0.00041 0.00000 -0.19914 -0.19879 -0.13492 D86 2.07524 0.00108 0.00000 -0.18951 -0.18860 1.88664 Item Value Threshold Converged? Maximum Force 0.026185 0.000450 NO RMS Force 0.003043 0.000300 NO Maximum Displacement 0.427618 0.001800 NO RMS Displacement 0.099366 0.001200 NO Predicted change in Energy=-6.139551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425038 1.366658 0.664371 2 6 0 -0.214943 1.354716 -0.693940 3 6 0 -0.735407 0.308118 -1.448400 4 6 0 -1.177458 0.340838 1.218782 5 1 0 0.165026 2.058869 1.337320 6 1 0 0.529942 2.027842 -1.164587 7 6 0 1.891213 -0.661998 -0.681991 8 6 0 0.525418 -1.242198 -0.593327 9 6 0 0.165138 -1.298329 0.757050 10 6 0 1.334356 -0.786731 1.528471 11 8 0 2.339765 -0.378343 0.624767 12 8 0 1.584865 -0.644819 2.714497 13 8 0 2.667419 -0.416855 -1.590828 14 6 0 -2.011943 -0.343234 -1.061147 15 6 0 -2.305921 -0.244266 0.433079 16 1 0 -2.014661 -1.410713 -1.413427 17 1 0 -2.848983 0.159085 -1.623586 18 1 0 -3.201010 0.423835 0.582236 19 1 0 -2.599890 -1.244106 0.851019 20 1 0 -0.436049 0.189559 -2.502716 21 1 0 -0.549049 -1.962038 1.250955 22 1 0 0.166553 -1.876798 -1.408100 23 1 0 -1.238979 0.248991 2.315229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374515 0.000000 3 C 2.383408 1.391208 0.000000 4 C 1.387737 2.369153 2.703763 0.000000 5 H 1.131456 2.183169 3.411179 2.183563 0.000000 6 H 2.166619 1.108811 2.153859 3.382550 2.528570 7 C 3.360529 2.916019 2.903040 3.746380 3.802691 8 C 3.048163 2.702261 2.173547 2.947800 3.841136 9 C 2.731126 3.047701 2.873267 2.168554 3.406977 10 C 2.911910 3.453293 3.787396 2.770655 3.082420 11 O 3.269669 3.356935 3.771728 3.638810 3.343236 12 O 3.505534 4.342222 4.860191 3.292281 3.349998 13 O 4.222574 3.500126 3.482111 4.821938 4.578781 14 C 2.901622 2.499417 1.484510 2.522378 4.032610 15 C 2.487226 2.863408 2.512291 1.494357 3.496808 16 H 3.815486 3.377017 2.142917 3.270682 4.935144 17 H 3.545206 3.038411 2.126053 3.302436 4.632537 18 H 2.932862 3.378129 3.196259 2.122932 3.817550 19 H 3.403073 3.850811 3.342607 2.161159 4.334847 20 H 3.378775 2.162903 1.102385 3.797646 4.312944 21 H 3.382259 3.859416 3.531975 2.387294 4.084735 22 H 3.894242 3.331403 2.364110 3.691176 4.798626 23 H 2.153372 3.365468 3.797628 1.102006 2.490622 6 7 8 9 10 6 H 0.000000 7 C 3.053063 0.000000 8 C 3.319566 1.486570 0.000000 9 C 3.858651 2.335614 1.398739 0.000000 10 C 3.977621 2.282935 2.316000 1.491273 0.000000 11 O 3.502424 1.410417 2.349862 2.364927 1.412201 12 O 4.827347 3.410320 3.524343 2.504856 1.220472 13 O 3.275215 1.220072 2.502872 3.542731 3.412315 14 C 3.477626 3.934463 2.732251 2.992946 4.254472 15 C 3.969525 4.362776 3.172674 2.705945 3.840022 16 H 4.284926 4.043690 2.674503 3.078169 4.501115 17 H 3.888453 4.902064 3.796262 4.108090 5.322627 18 H 4.420886 5.357988 4.247809 3.785150 4.788567 19 H 4.956224 4.781106 3.442919 2.767155 4.018261 20 H 2.470427 3.075116 2.572958 3.633361 4.509761 21 H 4.787296 3.373612 2.252559 1.092938 2.237314 22 H 3.929067 2.231015 1.093323 2.241094 3.342971 23 H 4.289815 4.428468 3.714356 2.606466 2.883359 11 12 13 14 15 11 O 0.000000 12 O 2.237824 0.000000 13 O 2.240022 4.445191 0.000000 14 C 4.667001 5.223358 4.709821 0.000000 15 C 4.651572 4.528082 5.372160 1.526083 0.000000 16 H 4.917423 5.530185 4.789687 1.124109 2.203410 17 H 5.680407 6.254937 5.546483 1.126631 2.165059 18 H 5.598704 5.347257 6.314066 2.168636 1.126850 19 H 5.020053 4.619943 5.864427 2.193998 1.122841 20 H 4.220048 5.656818 3.291017 2.201234 3.507637 21 H 3.353423 2.903551 4.561687 3.179057 2.589645 22 H 3.331781 4.530473 2.901578 2.686641 3.488299 23 H 4.007321 2.988713 5.564223 3.513989 2.219044 16 17 18 19 20 16 H 0.000000 17 H 1.790119 0.000000 18 H 2.958996 2.249371 0.000000 19 H 2.344774 2.855637 1.793214 0.000000 20 H 2.497887 2.568277 4.149315 4.240889 0.000000 21 H 3.090455 4.248747 3.629391 2.209372 4.328069 22 H 2.230462 3.644820 4.538153 3.627275 2.414777 23 H 4.154416 4.256109 2.623624 2.495061 4.884754 21 22 23 21 H 0.000000 22 H 2.754981 0.000000 23 H 2.548986 4.511948 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 -0.840098 -0.571004 1.480945 2 6 0 -0.884797 0.799996 1.393468 3 6 0 -1.333847 1.386986 0.214801 4 6 0 -1.276272 -1.310440 0.390624 5 1 0 -0.273727 -1.081529 2.316878 6 1 0 -0.375707 1.439001 2.143108 7 6 0 1.521633 1.103655 -0.225190 8 6 0 0.325664 0.721782 -1.021254 9 6 0 0.236386 -0.674094 -1.026964 10 6 0 1.413290 -1.176424 -0.261160 11 8 0 2.142951 -0.074961 0.237524 12 8 0 1.847209 -2.282325 0.018573 13 8 0 2.059012 2.157476 0.073576 14 6 0 -2.375651 0.726695 -0.611293 15 6 0 -2.402945 -0.789673 -0.441549 16 1 0 -2.246960 1.020042 -1.688794 17 1 0 -3.379618 1.137929 -0.307593 18 1 0 -3.362571 -1.078858 0.073504 19 1 0 -2.426292 -1.304496 -1.439138 20 1 0 -1.216868 2.472574 0.062919 21 1 0 -0.240513 -1.329422 -1.760193 22 1 0 -0.054114 1.419217 -1.772725 23 1 0 -1.117191 -2.400853 0.380089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571712 0.8580031 0.6517775 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 468.7552290800 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 0.014278 0.001119 0.017675 Ang= 2.61 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) = -0.486609236111E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9990 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 0.009911326 0.011391617 0.035046634 2 6 0.013310606 0.002050616 -0.030639221 3 6 -0.000597134 0.004082750 -0.004882262 4 6 -0.010527245 0.000117528 0.002226231 5 1 -0.010549090 -0.009591001 -0.011623763 6 1 -0.003842741 0.000209185 0.002769975 7 6 0.001092494 0.000705002 0.005354023 8 6 -0.005625899 -0.003132897 -0.008849806 9 6 0.007570511 -0.001450665 0.009352454 10 6 0.001188315 0.003855267 -0.001076120 11 8 0.000513521 -0.001458296 0.000554276 12 8 0.000538982 -0.000462093 -0.000259457 13 8 -0.000348615 0.000590448 0.000513568 14 6 -0.004678930 -0.001566878 0.002199018 15 6 -0.000213481 -0.000398914 0.000226035 16 1 -0.000148493 0.000014145 0.003090513 17 1 0.000524214 0.000924661 -0.000228814 18 1 0.000316402 0.000391289 0.000031478 19 1 0.001545938 0.000053260 -0.001552600 20 1 0.000685859 -0.000057980 -0.000203696 21 1 -0.000166554 -0.001602954 -0.003198776 22 1 -0.001230325 -0.001651769 0.001120464 23 1 0.000730339 -0.003012319 0.000029848 ------------------------------------------------------------------- Cartesian Forces: Max 0.035046634 RMS 0.007107961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024143709 RMS 0.002862911 Search for a saddle point. Step number 25 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 18 19 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06844 -0.00146 0.00306 0.00849 0.01151 Eigenvalues --- 0.01357 0.01375 0.01664 0.01951 0.02215 Eigenvalues --- 0.02307 0.02452 0.02898 0.03050 0.03878 Eigenvalues --- 0.04074 0.04114 0.04343 0.04665 0.04783 Eigenvalues --- 0.05236 0.05347 0.05793 0.06098 0.06488 Eigenvalues --- 0.06927 0.07134 0.07350 0.08676 0.09749 Eigenvalues --- 0.10571 0.10888 0.11559 0.12285 0.12950 Eigenvalues --- 0.14013 0.15641 0.16176 0.22249 0.23525 Eigenvalues --- 0.25193 0.28118 0.28277 0.32815 0.35134 Eigenvalues --- 0.36818 0.38219 0.39275 0.39486 0.39819 Eigenvalues --- 0.41085 0.41126 0.41922 0.42808 0.43630 Eigenvalues --- 0.44635 0.45210 0.56335 0.65272 0.71682 Eigenvalues --- 0.78100 1.40082 1.40951 Eigenvectors required to have negative eigenvalues: R9 R6 D68 R1 D66 1 -0.50093 -0.49985 -0.20276 -0.19116 0.16640 D9 D58 D55 D15 D75 1 -0.16334 0.15555 0.15038 0.13997 -0.13693 RFO step: Lambda0=7.380329059D-04 Lambda=-5.76763440D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05875679 RMS(Int)= 0.00277890 Iteration 2 RMS(Cart)= 0.00329029 RMS(Int)= 0.00072590 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00072590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59746 0.02414 0.00000 0.06157 0.06165 2.65911 R2 2.62244 0.00460 0.00000 0.02302 0.02241 2.64485 R3 2.13814 -0.01828 0.00000 -0.08023 -0.08023 2.05792 R4 2.62900 0.00028 0.00000 0.00476 0.00542 2.63442 R5 2.09535 -0.00363 0.00000 -0.02188 -0.02188 2.07347 R6 4.10741 0.00338 0.00000 -0.02199 -0.02170 4.08571 R7 2.80532 0.00606 0.00000 0.02279 0.02320 2.82851 R8 2.08321 0.00039 0.00000 0.00000 0.00000 2.08320 R9 4.09797 0.00349 0.00000 -0.08950 -0.08999 4.00799 R10 2.82392 -0.00062 0.00000 -0.00216 -0.00246 2.82146 R11 2.08249 0.00024 0.00000 -0.00050 -0.00050 2.08199 R12 2.80921 0.00167 0.00000 0.00577 0.00573 2.81494 R13 2.66530 0.00036 0.00000 -0.00130 -0.00110 2.66420 R14 2.30560 -0.00049 0.00000 0.00084 0.00084 2.30644 R15 2.64323 0.00373 0.00000 0.02289 0.02240 2.66564 R16 2.06608 0.00053 0.00000 0.00250 0.00250 2.06858 R17 2.81810 0.00126 0.00000 0.00134 0.00125 2.81935 R18 2.06535 -0.00036 0.00000 0.00076 0.00076 2.06612 R19 2.66867 -0.00101 0.00000 -0.01029 -0.01011 2.65856 R20 2.30636 -0.00020 0.00000 0.00036 0.00036 2.30672 R21 2.88388 0.00068 0.00000 -0.01893 -0.01866 2.86522 R22 2.12426 -0.00098 0.00000 -0.00169 -0.00169 2.12257 R23 2.12902 0.00014 0.00000 -0.00324 -0.00324 2.12579 R24 2.12944 -0.00002 0.00000 0.00163 0.00163 2.13107 R25 2.12186 -0.00103 0.00000 -0.00522 -0.00522 2.11664 A1 2.06150 -0.00044 0.00000 -0.00375 -0.00505 2.05645 A2 2.10989 -0.00076 0.00000 -0.01801 -0.01723 2.09266 A3 2.09137 0.00132 0.00000 0.02233 0.02279 2.11416 A4 2.07746 -0.00434 0.00000 -0.01729 -0.01741 2.06005 A5 2.11398 0.00009 0.00000 -0.01998 -0.02033 2.09365 A6 2.06898 0.00441 0.00000 0.04388 0.04394 2.11292 A7 1.67723 0.00092 0.00000 0.00122 0.00204 1.67927 A8 2.10634 0.00005 0.00000 0.00531 0.00418 2.11052 A9 2.09206 -0.00157 0.00000 -0.00375 -0.00395 2.08810 A10 1.65412 -0.00268 0.00000 -0.03406 -0.03453 1.61959 A11 1.71329 0.00116 0.00000 0.02266 0.02263 1.73592 A12 2.02173 0.00174 0.00000 0.00228 0.00344 2.02518 A13 1.70924 -0.00032 0.00000 -0.00812 -0.00702 1.70222 A14 2.08152 -0.00032 0.00000 -0.03144 -0.03286 2.04867 A15 2.08216 0.00012 0.00000 0.02560 0.02513 2.10730 A16 1.63045 0.00018 0.00000 0.08069 0.08024 1.71069 A17 1.75525 -0.00075 0.00000 -0.04702 -0.04672 1.70853 A18 2.03570 0.00059 0.00000 -0.00543 -0.00365 2.03205 A19 1.89170 0.00147 0.00000 0.01384 0.01359 1.90529 A20 2.35655 -0.00036 0.00000 -0.00460 -0.00448 2.35207 A21 2.03467 -0.00111 0.00000 -0.00942 -0.00931 2.02536 A22 1.80401 -0.00059 0.00000 -0.00427 -0.00415 1.79985 A23 1.83279 0.00308 0.00000 0.01574 0.01538 1.84818 A24 1.50117 -0.00053 0.00000 0.04437 0.04495 1.54612 A25 1.88588 -0.00278 0.00000 -0.02092 -0.02064 1.86524 A26 2.07563 0.00323 0.00000 0.01205 0.01132 2.08695 A27 2.22890 -0.00120 0.00000 -0.01754 -0.01915 2.20975 A28 1.91208 -0.00037 0.00000 -0.00093 -0.00226 1.90982 A29 1.68702 0.00059 0.00000 0.04156 0.04200 1.72902 A30 1.52902 0.00032 0.00000 -0.00100 -0.00145 1.52757 A31 1.85843 0.00117 0.00000 0.00668 0.00674 1.86518 A32 2.25102 -0.00318 0.00000 -0.04280 -0.04297 2.20804 A33 2.07933 0.00194 0.00000 0.02203 0.02168 2.10101 A34 1.90326 -0.00036 0.00000 0.00115 0.00082 1.90408 A35 2.35112 0.00061 0.00000 -0.00455 -0.00442 2.34670 A36 2.02874 -0.00024 0.00000 0.00353 0.00366 2.03241 A37 1.88422 0.00052 0.00000 -0.00195 -0.00200 1.88222 A38 1.97426 0.00292 0.00000 0.00965 0.00611 1.98037 A39 1.91451 0.00069 0.00000 -0.00065 0.00026 1.91477 A40 1.88916 -0.00173 0.00000 0.00282 0.00361 1.89277 A41 1.94761 -0.00375 0.00000 -0.03758 -0.03647 1.91114 A42 1.89312 0.00064 0.00000 0.01508 0.01598 1.90910 A43 1.83916 0.00114 0.00000 0.01235 0.01199 1.85115 A44 1.97657 0.00196 0.00000 -0.00455 -0.00866 1.96791 A45 1.87350 -0.00070 0.00000 -0.01710 -0.01596 1.85753 A46 1.92906 -0.00036 0.00000 0.00823 0.00956 1.93862 A47 1.89765 0.00005 0.00000 0.00097 0.00182 1.89948 A48 1.93599 -0.00186 0.00000 -0.00439 -0.00299 1.93301 A49 1.84493 0.00089 0.00000 0.01787 0.01730 1.86223 D1 -0.02429 0.00033 0.00000 -0.00988 -0.00916 -0.03345 D2 -2.93496 -0.00105 0.00000 -0.04867 -0.04765 -2.98261 D3 2.90116 0.00112 0.00000 -0.00407 -0.00360 2.89755 D4 -0.00951 -0.00026 0.00000 -0.04286 -0.04209 -0.05160 D5 1.12502 0.00001 0.00000 0.02830 0.02809 1.15311 D6 -0.59339 0.00007 0.00000 -0.05413 -0.05314 -0.64653 D7 2.99060 -0.00104 0.00000 -0.02465 -0.02459 2.96601 D8 -1.80280 -0.00050 0.00000 0.02767 0.02763 -1.77517 D9 2.76198 -0.00044 0.00000 -0.05476 -0.05361 2.70838 D10 0.06279 -0.00156 0.00000 -0.02528 -0.02505 0.03773 D11 -1.16219 0.00141 0.00000 0.02429 0.02439 -1.13780 D12 0.57004 -0.00118 0.00000 -0.01409 -0.01430 0.55573 D13 -2.96100 -0.00014 0.00000 -0.00225 -0.00256 -2.96355 D14 1.75447 0.00222 0.00000 0.05382 0.05466 1.80913 D15 -2.79649 -0.00037 0.00000 0.01544 0.01597 -2.78052 D16 -0.04434 0.00067 0.00000 0.02728 0.02771 -0.01662 D17 -0.86224 0.00367 0.00000 -0.00800 -0.00784 -0.87008 D18 1.11295 0.00153 0.00000 -0.02682 -0.02653 1.08642 D19 -2.93570 0.00050 0.00000 -0.03051 -0.03013 -2.96583 D20 -2.98449 0.00394 0.00000 -0.00758 -0.00660 -2.99110 D21 -1.00930 0.00180 0.00000 -0.02641 -0.02529 -1.03459 D22 1.22524 0.00077 0.00000 -0.03010 -0.02890 1.19634 D23 1.25688 0.00251 0.00000 -0.00677 -0.00642 1.25046 D24 -3.05111 0.00037 0.00000 -0.02559 -0.02511 -3.07622 D25 -0.81657 -0.00066 0.00000 -0.02928 -0.02871 -0.84529 D26 -0.46188 -0.00137 0.00000 0.09331 0.09310 -0.36878 D27 -2.64863 0.00086 0.00000 0.13611 0.13616 -2.51247 D28 1.63638 0.00009 0.00000 0.12028 0.11980 1.75617 D29 1.28332 -0.00193 0.00000 0.07473 0.07494 1.35825 D30 -0.90343 0.00030 0.00000 0.11753 0.11799 -0.78544 D31 -2.90161 -0.00047 0.00000 0.10170 0.10163 -2.79998 D32 3.05422 -0.00168 0.00000 0.08326 0.08334 3.13757 D33 0.86747 0.00055 0.00000 0.12605 0.12640 0.99388 D34 -1.13071 -0.00022 0.00000 0.11022 0.11004 -1.02067 D35 -0.87087 -0.00298 0.00000 -0.05339 -0.05360 -0.92447 D36 1.05170 -0.00155 0.00000 -0.02883 -0.02872 1.02298 D37 3.12972 0.00045 0.00000 -0.00605 -0.00575 3.12397 D38 1.22669 -0.00332 0.00000 -0.07089 -0.07162 1.15507 D39 -3.13393 -0.00189 0.00000 -0.04633 -0.04673 3.10252 D40 -1.05590 0.00011 0.00000 -0.02355 -0.02377 -1.07968 D41 -2.99864 -0.00279 0.00000 -0.06473 -0.06567 -3.06431 D42 -1.07607 -0.00136 0.00000 -0.04017 -0.04079 -1.11686 D43 1.00195 0.00064 0.00000 -0.01739 -0.01783 0.98413 D44 0.64478 0.00035 0.00000 0.14261 0.14167 0.78646 D45 -1.44991 -0.00043 0.00000 0.15575 0.15509 -1.29482 D46 2.82929 -0.00091 0.00000 0.13982 0.13861 2.96791 D47 -1.11915 0.00067 0.00000 0.11037 0.11098 -1.00817 D48 3.06935 -0.00011 0.00000 0.12351 0.12440 -3.08944 D49 1.06536 -0.00059 0.00000 0.10758 0.10793 1.17328 D50 -2.92769 0.00132 0.00000 0.12187 0.12197 -2.80572 D51 1.26081 0.00054 0.00000 0.13500 0.13538 1.39619 D52 -0.74318 0.00006 0.00000 0.11907 0.11891 -0.62427 D53 1.93935 0.00145 0.00000 0.00383 0.00360 1.94296 D54 0.00306 -0.00068 0.00000 -0.00396 -0.00402 -0.00097 D55 -2.72345 0.00135 0.00000 0.05666 0.05737 -2.66608 D56 -1.22857 0.00122 0.00000 -0.00515 -0.00547 -1.23404 D57 3.11831 -0.00091 0.00000 -0.01293 -0.01310 3.10522 D58 0.39181 0.00112 0.00000 0.04768 0.04830 0.44011 D59 0.02712 0.00030 0.00000 0.01699 0.01709 0.04420 D60 -3.09366 0.00047 0.00000 0.02408 0.02425 -3.06941 D61 -0.14046 0.00222 0.00000 0.04588 0.04631 -0.09415 D62 -1.94684 0.00119 0.00000 -0.00365 -0.00347 -1.95031 D63 1.66277 0.00055 0.00000 0.01981 0.01936 1.68213 D64 1.77625 0.00180 0.00000 0.03963 0.03992 1.81617 D65 -0.03012 0.00077 0.00000 -0.00990 -0.00986 -0.03998 D66 -2.70371 0.00013 0.00000 0.01356 0.01297 -2.69073 D67 -1.82778 0.00086 0.00000 -0.01886 -0.01771 -1.84549 D68 2.64902 -0.00017 0.00000 -0.06839 -0.06748 2.58154 D69 -0.02456 -0.00081 0.00000 -0.04493 -0.04465 -0.06921 D70 -1.91928 -0.00069 0.00000 0.00497 0.00547 -1.91381 D71 1.20983 0.00043 0.00000 0.01944 0.01992 1.22975 D72 0.04775 -0.00059 0.00000 0.02100 0.02107 0.06882 D73 -3.10632 0.00054 0.00000 0.03548 0.03552 -3.07081 D74 2.77617 -0.00164 0.00000 -0.01991 -0.02041 2.75575 D75 -0.37791 -0.00051 0.00000 -0.00543 -0.00597 -0.38387 D76 -0.04601 0.00019 0.00000 -0.02325 -0.02323 -0.06924 D77 3.10547 -0.00071 0.00000 -0.03466 -0.03468 3.07079 D78 -0.11977 -0.00033 0.00000 -0.15505 -0.15505 -0.27482 D79 1.96108 0.00005 0.00000 -0.17875 -0.17913 1.78195 D80 -2.30054 0.00011 0.00000 -0.15904 -0.15878 -2.45933 D81 2.04902 -0.00011 0.00000 -0.17803 -0.17815 1.87087 D82 -2.15331 0.00028 0.00000 -0.20173 -0.20224 -2.35555 D83 -0.13175 0.00033 0.00000 -0.18202 -0.18189 -0.31364 D84 -2.21577 -0.00045 0.00000 -0.17508 -0.17487 -2.39064 D85 -0.13492 -0.00006 0.00000 -0.19878 -0.19895 -0.33387 D86 1.88664 0.00000 0.00000 -0.17907 -0.17860 1.70804 Item Value Threshold Converged? Maximum Force 0.024144 0.000450 NO RMS Force 0.002863 0.000300 NO Maximum Displacement 0.299471 0.001800 NO RMS Displacement 0.058442 0.001200 NO Predicted change in Energy=-3.379367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426058 1.345188 0.694693 2 6 0 -0.214750 1.368899 -0.696286 3 6 0 -0.733326 0.321136 -1.455707 4 6 0 -1.179681 0.290832 1.223143 5 1 0 0.146090 2.008107 1.342081 6 1 0 0.490284 2.088418 -1.131189 7 6 0 1.880126 -0.649269 -0.691404 8 6 0 0.509997 -1.226461 -0.599190 9 6 0 0.177565 -1.274942 0.770815 10 6 0 1.367113 -0.779447 1.522696 11 8 0 2.348840 -0.360091 0.606409 12 8 0 1.646501 -0.671761 2.706067 13 8 0 2.654689 -0.415842 -1.605307 14 6 0 -1.998280 -0.369323 -1.051332 15 6 0 -2.337260 -0.197544 0.416478 16 1 0 -1.926740 -1.463664 -1.294045 17 1 0 -2.840312 0.034239 -1.678676 18 1 0 -3.145940 0.582309 0.514473 19 1 0 -2.752496 -1.146946 0.841668 20 1 0 -0.444339 0.220334 -2.514751 21 1 0 -0.529712 -1.960928 1.244712 22 1 0 0.156186 -1.905790 -1.381225 23 1 0 -1.238135 0.130630 2.311606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407138 0.000000 3 C 2.401524 1.394077 0.000000 4 C 1.399597 2.403649 2.715951 0.000000 5 H 1.089003 2.166502 3.383321 2.172752 0.000000 6 H 2.173918 1.097233 2.173895 3.400438 2.498396 7 C 3.349270 2.908872 2.890671 3.729839 3.768765 8 C 3.027162 2.696401 2.162066 2.911715 3.789907 9 C 2.689840 3.048966 2.886969 2.120936 3.332529 10 C 2.900884 3.470096 3.807100 2.778739 3.048603 11 O 3.258195 3.355356 3.770430 3.640676 3.316879 12 O 3.522671 4.382300 4.895895 3.333610 3.360563 13 O 4.228739 3.499329 3.470470 4.816836 4.566804 14 C 2.908614 2.515643 1.496784 2.505823 3.997365 15 C 2.471865 2.863047 2.519268 1.493053 3.447994 16 H 3.754568 3.363279 2.153111 3.157941 4.826902 17 H 3.630440 3.104833 2.138087 3.353221 4.683987 18 H 2.830587 3.267498 3.125785 2.110295 3.681752 19 H 3.412425 3.890364 3.392675 2.164827 4.313534 20 H 3.400907 2.163037 1.102383 3.810190 4.291841 21 H 3.353158 3.867095 3.541404 2.343790 4.027336 22 H 3.900936 3.366055 2.399162 3.659566 4.768133 23 H 2.179226 3.409992 3.805756 1.101741 2.526061 6 7 8 9 10 6 H 0.000000 7 C 3.101614 0.000000 8 C 3.357355 1.489600 0.000000 9 C 3.876546 2.329863 1.410594 0.000000 10 C 4.004571 2.276481 2.331710 1.491933 0.000000 11 O 3.531102 1.409835 2.363347 2.361867 1.406850 12 O 4.866206 3.405568 3.538935 2.503358 1.220664 13 O 3.343764 1.220515 2.503813 3.538383 3.402126 14 C 3.498546 3.905119 2.688972 2.979038 4.256724 15 C 3.951696 4.383812 3.193294 2.758748 3.909567 16 H 4.299514 3.939371 2.544951 2.954211 4.387671 17 H 3.951236 4.870773 3.738880 4.101408 5.349140 18 H 4.265993 5.313405 4.228211 3.815859 4.820637 19 H 4.987521 4.905016 3.567388 2.933711 4.191663 20 H 2.505495 3.079601 2.583282 3.662999 4.536728 21 H 4.804425 3.358022 2.240627 1.093341 2.251914 22 H 4.015948 2.242023 1.094646 2.242700 3.341819 23 H 4.321251 4.398848 3.656555 2.520690 2.870181 11 12 13 14 15 11 O 0.000000 12 O 2.235841 0.000000 13 O 2.233459 4.435075 0.000000 14 C 4.652488 5.243467 4.686062 0.000000 15 C 4.692763 4.619248 5.390253 1.516207 0.000000 16 H 4.807305 5.421813 4.710022 1.123214 2.167367 17 H 5.683697 6.313153 5.513891 1.124918 2.167131 18 H 5.575767 5.416942 6.255963 2.162053 1.127713 19 H 5.167022 4.801350 5.979954 2.181052 1.120077 20 H 4.228520 5.694242 3.291775 2.214503 3.514239 21 H 3.355021 2.921201 4.544261 3.156219 2.657579 22 H 3.338803 4.522148 2.917649 2.666699 3.516691 23 H 4.001862 3.020026 5.549318 3.483838 2.215239 16 17 18 19 20 16 H 0.000000 17 H 1.796182 0.000000 18 H 2.990518 2.281161 0.000000 19 H 2.311591 2.784788 1.803379 0.000000 20 H 2.554111 2.544472 4.075031 4.296812 0.000000 21 H 2.940110 4.226791 3.721015 2.401204 4.347270 22 H 2.131116 3.582065 4.548444 3.738653 2.483126 23 H 4.002084 4.301002 2.659590 2.467024 4.892023 21 22 23 21 H 0.000000 22 H 2.714598 0.000000 23 H 2.452497 4.441637 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 -0.829945 -0.603157 1.464133 2 6 0 -0.894444 0.801147 1.402446 3 6 0 -1.347075 1.384916 0.220165 4 6 0 -1.263676 -1.326771 0.347382 5 1 0 -0.276477 -1.086387 2.267930 6 1 0 -0.428558 1.406169 2.190367 7 6 0 1.496548 1.115823 -0.224105 8 6 0 0.298012 0.718803 -1.014545 9 6 0 0.246226 -0.690760 -0.999486 10 6 0 1.445719 -1.159979 -0.246548 11 8 0 2.142074 -0.043713 0.251715 12 8 0 1.920108 -2.255244 0.009132 13 8 0 2.027544 2.178274 0.056784 14 6 0 -2.364185 0.698029 -0.636594 15 6 0 -2.444031 -0.797143 -0.397912 16 1 0 -2.140988 0.893390 -1.719935 17 1 0 -3.369338 1.162121 -0.437278 18 1 0 -3.348207 -1.016257 0.239419 19 1 0 -2.590149 -1.345929 -1.363341 20 1 0 -1.250862 2.473876 0.078182 21 1 0 -0.220560 -1.332640 -1.751481 22 1 0 -0.067394 1.377018 -1.809202 23 1 0 -1.084168 -2.411356 0.274673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2627237 0.8538975 0.6483828 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 468.6065218375 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.001058 -0.000268 -0.005807 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496492577541E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 0.001408151 -0.006691811 -0.015270405 2 6 -0.003536467 -0.002665551 0.014686832 3 6 -0.001083234 -0.003546606 0.002145966 4 6 0.000366587 0.002680346 -0.002746530 5 1 0.002427255 0.005626307 0.004795937 6 1 0.000307941 0.001634105 -0.001274720 7 6 0.000783200 -0.001419751 -0.000335271 8 6 -0.000641295 0.002733104 -0.003651206 9 6 -0.001406790 0.000862877 0.004289256 10 6 -0.002485871 0.001502227 -0.000018577 11 8 0.000623828 -0.001627658 -0.000347397 12 8 0.000119913 0.000255525 0.000015369 13 8 -0.000597764 0.001050977 -0.000113619 14 6 0.001758313 0.000510797 -0.004839824 15 6 -0.000197787 0.002426437 0.003028822 16 1 -0.000558724 -0.000221111 -0.001083241 17 1 0.000267648 0.001105969 0.000178529 18 1 -0.000894846 -0.000993137 0.000327169 19 1 0.001200337 -0.000962240 -0.000392810 20 1 0.000042420 -0.000749377 0.000299216 21 1 0.001281101 -0.002688718 -0.001074720 22 1 0.000154590 0.000301005 0.001083630 23 1 0.000661494 0.000876284 0.000297596 ------------------------------------------------------------------- Cartesian Forces: Max 0.015270405 RMS 0.003261680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010922495 RMS 0.001312753 Search for a saddle point. Step number 26 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 13 14 18 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06985 -0.00093 0.00420 0.00756 0.00865 Eigenvalues --- 0.01304 0.01368 0.01714 0.02052 0.02222 Eigenvalues --- 0.02310 0.02439 0.02876 0.03078 0.03889 Eigenvalues --- 0.04061 0.04204 0.04390 0.04681 0.04796 Eigenvalues --- 0.05226 0.05359 0.05792 0.06177 0.06502 Eigenvalues --- 0.06993 0.07176 0.07386 0.08680 0.10210 Eigenvalues --- 0.10582 0.10894 0.11476 0.12395 0.12994 Eigenvalues --- 0.14007 0.15693 0.16132 0.22248 0.23562 Eigenvalues --- 0.25402 0.28072 0.28185 0.32944 0.35150 Eigenvalues --- 0.36964 0.38349 0.39277 0.39500 0.39857 Eigenvalues --- 0.41095 0.41135 0.42080 0.42886 0.43630 Eigenvalues --- 0.44653 0.45227 0.56320 0.65236 0.71707 Eigenvalues --- 0.78120 1.40080 1.40951 Eigenvectors required to have negative eigenvalues: R9 R6 D68 R1 D9 1 -0.51731 -0.48911 -0.21392 -0.18869 -0.15846 D66 D55 D58 D15 D74 1 0.15233 0.14966 0.14387 0.13013 -0.12446 RFO step: Lambda0=2.120795092D-04 Lambda=-2.81053196D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08395869 RMS(Int)= 0.00827764 Iteration 2 RMS(Cart)= 0.00782312 RMS(Int)= 0.00108668 Iteration 3 RMS(Cart)= 0.00008377 RMS(Int)= 0.00108339 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65911 -0.01092 0.00000 -0.01161 -0.01087 2.64824 R2 2.64485 -0.00113 0.00000 -0.01140 -0.01100 2.63385 R3 2.05792 0.00755 0.00000 0.00873 0.00873 2.06664 R4 2.63442 0.00141 0.00000 -0.00151 -0.00122 2.63321 R5 2.07347 0.00177 0.00000 0.00062 0.00062 2.07409 R6 4.08571 -0.00246 0.00000 -0.02227 -0.02239 4.06332 R7 2.82851 -0.00364 0.00000 -0.00010 -0.00013 2.82838 R8 2.08320 -0.00021 0.00000 -0.00046 -0.00046 2.08274 R9 4.00799 -0.00041 0.00000 0.07979 0.07964 4.08763 R10 2.82146 -0.00026 0.00000 0.00356 0.00334 2.82481 R11 2.08199 0.00013 0.00000 -0.00070 -0.00070 2.08129 R12 2.81494 -0.00027 0.00000 -0.00048 -0.00047 2.81447 R13 2.66420 -0.00006 0.00000 -0.00269 -0.00204 2.66216 R14 2.30644 -0.00009 0.00000 -0.00014 -0.00014 2.30630 R15 2.66564 0.00149 0.00000 -0.00498 -0.00607 2.65957 R16 2.06858 -0.00101 0.00000 0.00112 0.00112 2.06970 R17 2.81935 -0.00129 0.00000 -0.00009 -0.00049 2.81886 R18 2.06612 0.00039 0.00000 -0.00359 -0.00359 2.06252 R19 2.65856 0.00048 0.00000 0.00216 0.00256 2.66112 R20 2.30672 0.00006 0.00000 -0.00030 -0.00030 2.30642 R21 2.86522 0.00189 0.00000 0.00212 0.00183 2.86705 R22 2.12257 0.00041 0.00000 -0.00096 -0.00096 2.12161 R23 2.12579 0.00010 0.00000 0.00022 0.00022 2.12601 R24 2.13107 -0.00002 0.00000 -0.00308 -0.00308 2.12799 R25 2.11664 0.00022 0.00000 0.00447 0.00447 2.12111 A1 2.05645 -0.00015 0.00000 0.01169 0.01018 2.06663 A2 2.09266 0.00054 0.00000 0.00417 0.00395 2.09661 A3 2.11416 -0.00018 0.00000 -0.00304 -0.00337 2.11079 A4 2.06005 0.00241 0.00000 0.00225 0.00116 2.06121 A5 2.09365 -0.00079 0.00000 0.00653 0.00684 2.10049 A6 2.11292 -0.00151 0.00000 -0.00279 -0.00251 2.11041 A7 1.67927 -0.00117 0.00000 0.00826 0.00894 1.68820 A8 2.11052 0.00006 0.00000 -0.01905 -0.02089 2.08963 A9 2.08810 0.00085 0.00000 -0.00100 -0.00084 2.08727 A10 1.61959 0.00204 0.00000 0.03347 0.03240 1.65199 A11 1.73592 -0.00059 0.00000 -0.00694 -0.00654 1.72938 A12 2.02518 -0.00100 0.00000 0.00719 0.00822 2.03340 A13 1.70222 -0.00013 0.00000 -0.02578 -0.02483 1.67739 A14 2.04867 0.00010 0.00000 0.03300 0.03051 2.07918 A15 2.10730 -0.00012 0.00000 -0.00171 -0.00244 2.10485 A16 1.71069 0.00058 0.00000 -0.02963 -0.03032 1.68037 A17 1.70853 -0.00039 0.00000 -0.01576 -0.01541 1.69312 A18 2.03205 0.00001 0.00000 0.00131 0.00163 2.03368 A19 1.90529 -0.00023 0.00000 -0.00318 -0.00444 1.90085 A20 2.35207 -0.00001 0.00000 0.00338 0.00351 2.35558 A21 2.02536 0.00026 0.00000 0.00117 0.00129 2.02666 A22 1.79985 0.00029 0.00000 -0.05045 -0.04897 1.75088 A23 1.84818 -0.00048 0.00000 0.02902 0.02719 1.87536 A24 1.54612 0.00024 0.00000 0.01638 0.01756 1.56368 A25 1.86524 -0.00022 0.00000 0.00624 0.00641 1.87165 A26 2.08695 -0.00015 0.00000 0.02156 0.02188 2.10883 A27 2.20975 0.00036 0.00000 -0.02783 -0.02815 2.18161 A28 1.90982 -0.00119 0.00000 -0.02289 -0.02478 1.88505 A29 1.72902 -0.00086 0.00000 0.02682 0.02808 1.75710 A30 1.52757 0.00198 0.00000 -0.00901 -0.00854 1.51903 A31 1.86518 0.00025 0.00000 -0.00203 -0.00217 1.86300 A32 2.20804 -0.00041 0.00000 -0.00024 -0.00044 2.20760 A33 2.10101 0.00008 0.00000 0.00673 0.00707 2.10808 A34 1.90408 -0.00020 0.00000 0.00210 0.00052 1.90460 A35 2.34670 0.00033 0.00000 0.00298 0.00373 2.35043 A36 2.03241 -0.00013 0.00000 -0.00506 -0.00432 2.02809 A37 1.88222 0.00047 0.00000 0.00304 0.00217 1.88439 A38 1.98037 -0.00202 0.00000 0.01808 0.01205 1.99242 A39 1.91477 0.00010 0.00000 0.00592 0.00763 1.92240 A40 1.89277 0.00070 0.00000 -0.01553 -0.01355 1.87922 A41 1.91114 0.00143 0.00000 -0.00694 -0.00545 1.90569 A42 1.90910 0.00018 0.00000 -0.00814 -0.00609 1.90301 A43 1.85115 -0.00030 0.00000 0.00571 0.00481 1.85596 A44 1.96791 -0.00018 0.00000 0.01468 0.00821 1.97611 A45 1.85753 0.00013 0.00000 0.00897 0.01042 1.86796 A46 1.93862 0.00024 0.00000 -0.01598 -0.01374 1.92488 A47 1.89948 -0.00004 0.00000 0.01123 0.01314 1.91261 A48 1.93301 -0.00015 0.00000 -0.01219 -0.01053 1.92247 A49 1.86223 0.00002 0.00000 -0.00627 -0.00714 1.85510 D1 -0.03345 -0.00027 0.00000 0.02323 0.02331 -0.01014 D2 -2.98261 -0.00072 0.00000 -0.01089 -0.01121 -2.99381 D3 2.89755 0.00082 0.00000 0.08980 0.09035 2.98790 D4 -0.05160 0.00037 0.00000 0.05568 0.05583 0.00423 D5 1.15311 0.00091 0.00000 -0.00250 -0.00316 1.14995 D6 -0.64653 0.00029 0.00000 0.03777 0.03908 -0.60745 D7 2.96601 0.00033 0.00000 -0.03849 -0.03793 2.92808 D8 -1.77517 -0.00028 0.00000 -0.07087 -0.07171 -1.84688 D9 2.70838 -0.00090 0.00000 -0.03060 -0.02947 2.67891 D10 0.03773 -0.00086 0.00000 -0.10686 -0.10649 -0.06875 D11 -1.13780 -0.00095 0.00000 -0.01327 -0.01265 -1.15045 D12 0.55573 0.00075 0.00000 0.02783 0.02671 0.58245 D13 -2.96355 0.00025 0.00000 -0.00991 -0.01022 -2.97377 D14 1.80913 -0.00040 0.00000 0.02233 0.02315 1.83228 D15 -2.78052 0.00129 0.00000 0.06343 0.06251 -2.71801 D16 -0.01662 0.00080 0.00000 0.02569 0.02558 0.00896 D17 -0.87008 -0.00056 0.00000 -0.07242 -0.07225 -0.94233 D18 1.08642 -0.00087 0.00000 -0.07516 -0.07576 1.01067 D19 -2.96583 -0.00049 0.00000 -0.09348 -0.09367 -3.05950 D20 -2.99110 -0.00079 0.00000 -0.05942 -0.05787 -3.04896 D21 -1.03459 -0.00110 0.00000 -0.06216 -0.06137 -1.09596 D22 1.19634 -0.00073 0.00000 -0.08048 -0.07928 1.11706 D23 1.25046 -0.00012 0.00000 -0.07290 -0.07232 1.17815 D24 -3.07622 -0.00042 0.00000 -0.07564 -0.07582 3.13115 D25 -0.84529 -0.00005 0.00000 -0.09396 -0.09373 -0.93902 D26 -0.36878 0.00040 0.00000 -0.14734 -0.14738 -0.51616 D27 -2.51247 -0.00012 0.00000 -0.15553 -0.15473 -2.66720 D28 1.75617 -0.00020 0.00000 -0.15691 -0.15698 1.59919 D29 1.35825 0.00028 0.00000 -0.11983 -0.12080 1.23746 D30 -0.78544 -0.00023 0.00000 -0.12801 -0.12815 -0.91359 D31 -2.79998 -0.00032 0.00000 -0.12939 -0.13040 -2.93038 D32 3.13757 0.00051 0.00000 -0.10946 -0.10993 3.02764 D33 0.99388 -0.00001 0.00000 -0.11765 -0.11728 0.87660 D34 -1.02067 -0.00009 0.00000 -0.11903 -0.11953 -1.14020 D35 -0.92447 0.00048 0.00000 -0.07539 -0.07490 -0.99937 D36 1.02298 0.00001 0.00000 -0.07289 -0.07309 0.94989 D37 3.12397 0.00037 0.00000 -0.06634 -0.06606 3.05791 D38 1.15507 0.00069 0.00000 -0.05409 -0.05511 1.09996 D39 3.10252 0.00022 0.00000 -0.05158 -0.05330 3.04922 D40 -1.07968 0.00058 0.00000 -0.04504 -0.04627 -1.12594 D41 -3.06431 0.00074 0.00000 -0.06332 -0.06320 -3.12752 D42 -1.11686 0.00027 0.00000 -0.06082 -0.06140 -1.17826 D43 0.98413 0.00063 0.00000 -0.05428 -0.05436 0.92976 D44 0.78646 -0.00037 0.00000 -0.16385 -0.16382 0.62264 D45 -1.29482 -0.00030 0.00000 -0.19183 -0.19186 -1.48668 D46 2.96791 -0.00052 0.00000 -0.18129 -0.18221 2.78570 D47 -1.00817 -0.00057 0.00000 -0.12601 -0.12488 -1.13305 D48 -3.08944 -0.00050 0.00000 -0.15398 -0.15292 3.04082 D49 1.17328 -0.00072 0.00000 -0.14345 -0.14327 1.03002 D50 -2.80572 -0.00044 0.00000 -0.09220 -0.09141 -2.89714 D51 1.39619 -0.00037 0.00000 -0.12018 -0.11946 1.27673 D52 -0.62427 -0.00059 0.00000 -0.10964 -0.10980 -0.73407 D53 1.94296 -0.00052 0.00000 0.03608 0.03479 1.97774 D54 -0.00097 -0.00003 0.00000 0.02265 0.02284 0.02187 D55 -2.66608 -0.00011 0.00000 0.03183 0.03182 -2.63426 D56 -1.23404 0.00009 0.00000 0.08783 0.08680 -1.14724 D57 3.10522 0.00058 0.00000 0.07440 0.07485 -3.10312 D58 0.44011 0.00050 0.00000 0.08358 0.08383 0.52394 D59 0.04420 -0.00055 0.00000 -0.06612 -0.06643 -0.02223 D60 -3.06941 -0.00102 0.00000 -0.10708 -0.10749 3.10628 D61 -0.09415 -0.00086 0.00000 0.08932 0.08902 -0.00513 D62 -1.95031 0.00051 0.00000 0.06926 0.06848 -1.88183 D63 1.68213 0.00061 0.00000 0.05807 0.05712 1.73925 D64 1.81617 -0.00083 0.00000 0.04751 0.04803 1.86420 D65 -0.03998 0.00054 0.00000 0.02746 0.02748 -0.01250 D66 -2.69073 0.00064 0.00000 0.01627 0.01613 -2.67461 D67 -1.84549 -0.00094 0.00000 0.05617 0.05700 -1.78849 D68 2.58154 0.00042 0.00000 0.03612 0.03645 2.61799 D69 -0.06921 0.00053 0.00000 0.02493 0.02510 -0.04412 D70 -1.91381 0.00064 0.00000 -0.05457 -0.05310 -1.96692 D71 1.22975 0.00115 0.00000 -0.06920 -0.06795 1.16180 D72 0.06882 -0.00092 0.00000 -0.06938 -0.06955 -0.00073 D73 -3.07081 -0.00041 0.00000 -0.08400 -0.08439 3.12798 D74 2.75575 -0.00119 0.00000 -0.06116 -0.06131 2.69444 D75 -0.38387 -0.00068 0.00000 -0.07578 -0.07616 -0.46003 D76 -0.06924 0.00088 0.00000 0.08318 0.08370 0.01446 D77 3.07079 0.00047 0.00000 0.09485 0.09547 -3.11693 D78 -0.27482 0.00057 0.00000 0.20457 0.20483 -0.06999 D79 1.78195 0.00060 0.00000 0.23198 0.23192 2.01387 D80 -2.45933 0.00051 0.00000 0.22408 0.22496 -2.23437 D81 1.87087 0.00036 0.00000 0.21979 0.21921 2.09008 D82 -2.35555 0.00039 0.00000 0.24720 0.24629 -2.10925 D83 -0.31364 0.00029 0.00000 0.23930 0.23933 -0.07430 D84 -2.39064 0.00091 0.00000 0.21815 0.21853 -2.17211 D85 -0.33387 0.00094 0.00000 0.24556 0.24561 -0.08825 D86 1.70804 0.00084 0.00000 0.23766 0.23865 1.94670 Item Value Threshold Converged? Maximum Force 0.010922 0.000450 NO RMS Force 0.001313 0.000300 NO Maximum Displacement 0.416974 0.001800 NO RMS Displacement 0.086548 0.001200 NO Predicted change in Energy=-2.770677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444465 1.343646 0.705441 2 6 0 -0.169710 1.348608 -0.668739 3 6 0 -0.681144 0.309855 -1.444035 4 6 0 -1.223176 0.309660 1.222253 5 1 0 0.054998 2.056398 1.367655 6 1 0 0.549878 2.063594 -1.087823 7 6 0 1.853875 -0.709951 -0.721198 8 6 0 0.481818 -1.264710 -0.554255 9 6 0 0.199260 -1.270641 0.824458 10 6 0 1.408556 -0.733723 1.513238 11 8 0 2.386365 -0.418632 0.550092 12 8 0 1.706173 -0.511732 2.675898 13 8 0 2.570474 -0.454014 -1.675378 14 6 0 -2.001541 -0.299686 -1.090252 15 6 0 -2.330031 -0.253437 0.390214 16 1 0 -2.043292 -1.364253 -1.444407 17 1 0 -2.797366 0.254892 -1.660170 18 1 0 -3.232392 0.399392 0.556426 19 1 0 -2.610139 -1.276871 0.756272 20 1 0 -0.352707 0.198916 -2.490233 21 1 0 -0.487290 -1.941930 1.343360 22 1 0 0.069309 -1.970576 -1.283048 23 1 0 -1.297089 0.153279 2.309957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401387 0.000000 3 C 2.396870 1.393433 0.000000 4 C 1.393776 2.401053 2.720826 0.000000 5 H 1.093621 2.167570 3.390858 2.169323 0.000000 6 H 2.173209 1.097562 2.172073 3.399479 2.504862 7 C 3.396310 2.887094 2.826449 3.779530 3.905374 8 C 3.041110 2.695742 2.150219 2.922606 3.860786 9 C 2.695003 3.037473 2.901575 2.163080 3.374176 10 C 2.898566 3.404122 3.768469 2.845932 3.104527 11 O 3.338167 3.337994 3.730528 3.743126 3.497064 12 O 3.456931 4.262206 4.831990 3.371773 3.321621 13 O 4.241430 3.430943 3.348138 4.834381 4.678657 14 C 2.889557 2.500031 1.496714 2.514923 3.977662 15 C 2.491064 2.890488 2.529940 1.494823 3.461082 16 H 3.809305 3.386973 2.158260 3.253560 4.900139 17 H 3.509650 3.013923 2.127942 3.284728 4.533115 18 H 2.947262 3.432501 3.243259 2.118568 3.769707 19 H 3.399975 3.857394 3.328674 2.158213 4.311313 20 H 3.395756 2.161740 1.102138 3.814778 4.301135 21 H 3.347205 3.870019 3.588549 2.371888 4.035008 22 H 3.898990 3.384005 2.406131 3.625814 4.821094 23 H 2.172190 3.401827 3.807409 1.101371 2.517524 6 7 8 9 10 6 H 0.000000 7 C 3.086644 0.000000 8 C 3.371488 1.489351 0.000000 9 C 3.859647 2.332633 1.407382 0.000000 10 C 3.915077 2.278503 2.327084 1.491676 0.000000 11 O 3.495267 1.408755 2.358543 2.363181 1.408205 12 O 4.704775 3.406078 3.535521 2.504907 1.220505 13 O 3.281215 1.220441 2.505319 3.541004 3.405225 14 C 3.477764 3.894708 2.717652 3.074474 4.312228 15 C 3.980842 4.353011 3.133878 2.760540 3.933051 16 H 4.312982 4.017343 2.679264 3.191480 4.589170 17 H 3.847471 4.842172 3.779588 4.180956 5.360752 18 H 4.447324 5.360324 4.218791 3.825844 4.872149 19 H 4.954301 4.736214 3.358247 2.810233 4.125278 20 H 2.501687 2.970610 2.566445 3.667620 4.472096 21 H 4.799020 3.355775 2.235787 1.091439 2.254519 22 H 4.067381 2.255998 1.095240 2.224495 3.338054 23 H 4.313409 4.456640 3.657720 2.544271 2.956696 11 12 13 14 15 11 O 0.000000 12 O 2.233915 0.000000 13 O 2.233352 4.436659 0.000000 14 C 4.686000 5.289234 4.611888 0.000000 15 C 4.721995 4.645644 5.321827 1.517177 0.000000 16 H 4.949149 5.635795 4.708366 1.122707 2.163785 17 H 5.675382 6.298497 5.414470 1.125034 2.163533 18 H 5.677995 5.450847 6.275547 2.171463 1.126085 19 H 5.073867 4.785494 5.781760 2.175989 1.122441 20 H 4.138533 5.606506 3.104077 2.219731 3.522983 21 H 3.347776 2.938095 4.547152 3.303390 2.674918 22 H 3.337316 4.525572 2.951222 2.667858 3.391933 23 H 4.122140 3.097698 5.586568 3.501836 2.217611 16 17 18 19 20 16 H 0.000000 17 H 1.799115 0.000000 18 H 2.920228 2.263498 0.000000 19 H 2.274190 2.867149 1.799165 0.000000 20 H 2.528897 2.582343 4.197011 4.220632 0.000000 21 H 3.244457 4.379917 3.692782 2.300752 4.392922 22 H 2.203803 3.648666 4.461125 3.437949 2.518350 23 H 4.117642 4.245358 2.623136 2.486638 4.892419 21 22 23 21 H 0.000000 22 H 2.684892 0.000000 23 H 2.445401 4.391753 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 -0.844872 -0.686230 1.432920 2 6 0 -0.835567 0.715107 1.425515 3 6 0 -1.286930 1.368371 0.280451 4 6 0 -1.315307 -1.352217 0.302538 5 1 0 -0.367486 -1.234010 2.250260 6 1 0 -0.346763 1.270726 2.236071 7 6 0 1.479496 1.131799 -0.248451 8 6 0 0.284764 0.700935 -1.026358 9 6 0 0.268937 -0.706348 -1.021069 10 6 0 1.468576 -1.146676 -0.251606 11 8 0 2.177652 -0.011756 0.186811 12 8 0 1.932123 -2.229046 0.069694 13 8 0 1.948533 2.207550 0.086571 14 6 0 -2.387210 0.763402 -0.534134 15 6 0 -2.437888 -0.752000 -0.481074 16 1 0 -2.301990 1.092518 -1.604130 17 1 0 -3.361518 1.176690 -0.152534 18 1 0 -3.396050 -1.080639 0.010848 19 1 0 -2.456556 -1.174876 -1.520642 20 1 0 -1.144021 2.456832 0.182789 21 1 0 -0.177266 -1.353221 -1.778498 22 1 0 -0.122225 1.330709 -1.824665 23 1 0 -1.156587 -2.435571 0.183500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2612580 0.8564146 0.6493169 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 468.5221748640 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.012329 -0.001358 -0.001604 Ang= -1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509379880293E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 -0.001457491 -0.000858090 -0.006976594 2 6 -0.003615246 -0.000640739 0.006562924 3 6 -0.003620148 -0.001985733 0.002307993 4 6 -0.000120625 -0.001425870 -0.003251447 5 1 0.002919694 0.002247252 0.003137671 6 1 0.001431544 0.000949518 -0.000577677 7 6 -0.000511454 0.000625025 0.000168944 8 6 -0.001829122 -0.001701955 -0.003841666 9 6 0.001250574 0.002018730 0.003000385 10 6 -0.002499617 0.000975941 0.000233182 11 8 -0.000211244 0.000277848 0.000079913 12 8 0.000404953 -0.000939353 0.000410930 13 8 0.000279601 -0.001176853 -0.000258475 14 6 0.002325075 -0.000170459 -0.004468466 15 6 0.003498876 0.001161712 0.005580528 16 1 0.000614705 0.000077680 -0.001371675 17 1 0.000088237 0.000663024 -0.000532348 18 1 -0.000144707 0.000080824 -0.000377849 19 1 0.000701401 -0.000028292 -0.000032350 20 1 -0.000229972 -0.001267040 0.000179779 21 1 0.000355216 -0.001727062 0.000146458 22 1 0.000942543 0.001603147 -0.000456417 23 1 -0.000572794 0.001240744 0.000336258 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976594 RMS 0.002086886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004861218 RMS 0.000968786 Search for a saddle point. Step number 27 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 11 12 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06695 0.00103 0.00410 0.00812 0.00899 Eigenvalues --- 0.01081 0.01339 0.01735 0.02006 0.02232 Eigenvalues --- 0.02257 0.02424 0.02849 0.03061 0.03840 Eigenvalues --- 0.04027 0.04208 0.04366 0.04682 0.04812 Eigenvalues --- 0.05245 0.05357 0.05812 0.06192 0.06534 Eigenvalues --- 0.06976 0.07190 0.07396 0.08715 0.10235 Eigenvalues --- 0.10559 0.11129 0.11676 0.12470 0.12947 Eigenvalues --- 0.14103 0.15497 0.16302 0.22308 0.23550 Eigenvalues --- 0.25462 0.28216 0.28300 0.33147 0.35173 Eigenvalues --- 0.37005 0.38400 0.39278 0.39511 0.39886 Eigenvalues --- 0.41095 0.41141 0.42051 0.42918 0.43641 Eigenvalues --- 0.44691 0.45153 0.56388 0.65315 0.71717 Eigenvalues --- 0.78161 1.40088 1.40954 Eigenvectors required to have negative eigenvalues: R9 R6 D68 R1 D66 1 -0.50392 -0.49590 -0.21716 -0.18435 0.15929 D55 D9 D58 D15 D74 1 0.15914 -0.15378 0.14566 0.13178 -0.13133 RFO step: Lambda0=4.750373517D-05 Lambda=-1.59576318D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03194869 RMS(Int)= 0.00069467 Iteration 2 RMS(Cart)= 0.00081794 RMS(Int)= 0.00023320 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00023320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64824 -0.00457 0.00000 -0.00428 -0.00427 2.64397 R2 2.63385 -0.00017 0.00000 0.00038 0.00040 2.63426 R3 2.06664 0.00470 0.00000 0.02094 0.02094 2.08758 R4 2.63321 0.00187 0.00000 -0.00041 -0.00043 2.63278 R5 2.07409 0.00178 0.00000 0.01066 0.01066 2.08475 R6 4.06332 -0.00131 0.00000 -0.00006 0.00005 4.06337 R7 2.82838 -0.00486 0.00000 -0.01805 -0.01787 2.81051 R8 2.08274 -0.00011 0.00000 0.00136 0.00136 2.08410 R9 4.08763 -0.00058 0.00000 -0.00563 -0.00585 4.08178 R10 2.82481 -0.00327 0.00000 -0.01812 -0.01815 2.80665 R11 2.08129 0.00019 0.00000 0.00272 0.00272 2.08401 R12 2.81447 -0.00049 0.00000 0.00344 0.00340 2.81786 R13 2.66216 0.00051 0.00000 -0.00012 -0.00004 2.66212 R14 2.30630 0.00012 0.00000 0.00043 0.00043 2.30673 R15 2.65957 0.00216 0.00000 0.00144 0.00114 2.66070 R16 2.06970 -0.00108 0.00000 -0.00485 -0.00485 2.06486 R17 2.81886 -0.00167 0.00000 -0.00743 -0.00745 2.81140 R18 2.06252 0.00091 0.00000 0.00466 0.00466 2.06719 R19 2.66112 0.00027 0.00000 0.00269 0.00278 2.66391 R20 2.30642 0.00032 0.00000 0.00029 0.00029 2.30671 R21 2.86705 0.00324 0.00000 0.02054 0.02073 2.88778 R22 2.12161 0.00034 0.00000 -0.00031 -0.00031 2.12130 R23 2.12601 0.00053 0.00000 0.00269 0.00269 2.12869 R24 2.12799 0.00011 0.00000 0.00074 0.00074 2.12873 R25 2.12111 -0.00016 0.00000 -0.00046 -0.00046 2.12064 A1 2.06663 -0.00086 0.00000 -0.00690 -0.00728 2.05936 A2 2.09661 0.00074 0.00000 0.00397 0.00358 2.10019 A3 2.11079 0.00009 0.00000 -0.00323 -0.00355 2.10725 A4 2.06121 0.00146 0.00000 0.00099 0.00092 2.06213 A5 2.10049 -0.00077 0.00000 -0.00748 -0.00748 2.09301 A6 2.11041 -0.00071 0.00000 0.00495 0.00495 2.11536 A7 1.68820 0.00009 0.00000 -0.00243 -0.00237 1.68583 A8 2.08963 0.00047 0.00000 0.00924 0.00890 2.09853 A9 2.08727 0.00045 0.00000 0.00652 0.00655 2.09381 A10 1.65199 0.00025 0.00000 0.00807 0.00818 1.66017 A11 1.72938 -0.00055 0.00000 -0.01084 -0.01097 1.71841 A12 2.03340 -0.00084 0.00000 -0.01363 -0.01336 2.02004 A13 1.67739 0.00107 0.00000 0.02393 0.02433 1.70172 A14 2.07918 0.00013 0.00000 0.01279 0.01273 2.09191 A15 2.10485 -0.00026 0.00000 -0.01896 -0.01978 2.08507 A16 1.68037 -0.00093 0.00000 -0.03239 -0.03278 1.64759 A17 1.69312 0.00006 0.00000 0.03620 0.03636 1.72948 A18 2.03368 0.00004 0.00000 -0.00481 -0.00424 2.02943 A19 1.90085 0.00007 0.00000 0.00513 0.00477 1.90562 A20 2.35558 -0.00042 0.00000 -0.00810 -0.00814 2.34744 A21 2.02666 0.00035 0.00000 0.00340 0.00335 2.03000 A22 1.75088 0.00076 0.00000 0.01205 0.01222 1.76310 A23 1.87536 -0.00033 0.00000 0.00729 0.00725 1.88261 A24 1.56368 -0.00029 0.00000 -0.02971 -0.02969 1.53398 A25 1.87165 -0.00089 0.00000 -0.01019 -0.01018 1.86147 A26 2.10883 -0.00036 0.00000 -0.01315 -0.01308 2.09575 A27 2.18161 0.00122 0.00000 0.02995 0.02983 2.21143 A28 1.88505 -0.00069 0.00000 -0.01196 -0.01214 1.87291 A29 1.75710 -0.00053 0.00000 -0.01982 -0.01972 1.73738 A30 1.51903 0.00115 0.00000 0.03678 0.03690 1.55593 A31 1.86300 0.00079 0.00000 0.01052 0.01056 1.87356 A32 2.20760 -0.00035 0.00000 -0.00269 -0.00295 2.20465 A33 2.10808 -0.00052 0.00000 -0.01339 -0.01320 2.09489 A34 1.90460 -0.00038 0.00000 -0.00384 -0.00406 1.90054 A35 2.35043 0.00012 0.00000 0.00253 0.00257 2.35300 A36 2.02809 0.00027 0.00000 0.00149 0.00154 2.02963 A37 1.88439 0.00041 0.00000 -0.00075 -0.00088 1.88351 A38 1.99242 -0.00200 0.00000 -0.01641 -0.01710 1.97532 A39 1.92240 -0.00041 0.00000 -0.00494 -0.00457 1.91784 A40 1.87922 0.00036 0.00000 -0.00264 -0.00249 1.87673 A41 1.90569 0.00189 0.00000 0.01840 0.01870 1.92439 A42 1.90301 0.00057 0.00000 0.00594 0.00588 1.90889 A43 1.85596 -0.00032 0.00000 0.00051 0.00029 1.85625 A44 1.97611 0.00110 0.00000 0.00946 0.00855 1.98466 A45 1.86796 -0.00012 0.00000 0.01007 0.01047 1.87842 A46 1.92488 -0.00055 0.00000 -0.00222 -0.00199 1.92289 A47 1.91261 -0.00086 0.00000 -0.01770 -0.01768 1.89494 A48 1.92247 -0.00001 0.00000 -0.00312 -0.00266 1.91981 A49 1.85510 0.00038 0.00000 0.00326 0.00305 1.85815 D1 -0.01014 0.00005 0.00000 0.02607 0.02613 0.01599 D2 -2.99381 0.00026 0.00000 0.03652 0.03663 -2.95719 D3 2.98790 -0.00019 0.00000 -0.02224 -0.02241 2.96549 D4 0.00423 0.00002 0.00000 -0.01179 -0.01191 -0.00768 D5 1.14995 0.00008 0.00000 -0.01707 -0.01712 1.13284 D6 -0.60745 0.00050 0.00000 0.00386 0.00393 -0.60352 D7 2.92808 0.00076 0.00000 0.03640 0.03595 2.96402 D8 -1.84688 0.00026 0.00000 0.03104 0.03102 -1.81586 D9 2.67891 0.00069 0.00000 0.05196 0.05207 2.73097 D10 -0.06875 0.00095 0.00000 0.08451 0.08408 0.01533 D11 -1.15045 -0.00017 0.00000 -0.01084 -0.01082 -1.16127 D12 0.58245 0.00027 0.00000 -0.00088 -0.00073 0.58172 D13 -2.97377 0.00031 0.00000 0.00170 0.00189 -2.97189 D14 1.83228 -0.00039 0.00000 -0.02254 -0.02263 1.80964 D15 -2.71801 0.00005 0.00000 -0.01257 -0.01255 -2.73055 D16 0.00896 0.00009 0.00000 -0.00999 -0.00993 -0.00097 D17 -0.94233 0.00001 0.00000 0.01950 0.01950 -0.92283 D18 1.01067 -0.00076 0.00000 0.01564 0.01580 1.02647 D19 -3.05950 0.00035 0.00000 0.03790 0.03793 -3.02157 D20 -3.04896 -0.00053 0.00000 0.00898 0.00929 -3.03967 D21 -1.09596 -0.00131 0.00000 0.00512 0.00559 -1.09037 D22 1.11706 -0.00019 0.00000 0.02738 0.02771 1.14477 D23 1.17815 0.00037 0.00000 0.02309 0.02316 1.20131 D24 3.13115 -0.00040 0.00000 0.01923 0.01946 -3.13258 D25 -0.93902 0.00071 0.00000 0.04149 0.04158 -0.89744 D26 -0.51616 0.00040 0.00000 -0.04778 -0.04760 -0.56376 D27 -2.66720 -0.00030 0.00000 -0.05618 -0.05620 -2.72340 D28 1.59919 0.00010 0.00000 -0.05269 -0.05277 1.54642 D29 1.23746 0.00074 0.00000 -0.04407 -0.04371 1.19374 D30 -0.91359 0.00003 0.00000 -0.05246 -0.05231 -0.96590 D31 -2.93038 0.00043 0.00000 -0.04898 -0.04888 -2.97926 D32 3.02764 0.00008 0.00000 -0.05475 -0.05445 2.97319 D33 0.87660 -0.00063 0.00000 -0.06314 -0.06305 0.81354 D34 -1.14020 -0.00023 0.00000 -0.05966 -0.05962 -1.19982 D35 -0.99937 0.00008 0.00000 0.01723 0.01718 -0.98219 D36 0.94989 0.00050 0.00000 0.01644 0.01675 0.96664 D37 3.05791 0.00016 0.00000 0.00870 0.00891 3.06682 D38 1.09996 0.00024 0.00000 0.02877 0.02820 1.12816 D39 3.04922 0.00066 0.00000 0.02798 0.02777 3.07699 D40 -1.12594 0.00032 0.00000 0.02024 0.01993 -1.10601 D41 -3.12752 0.00011 0.00000 0.02431 0.02354 -3.10398 D42 -1.17826 0.00053 0.00000 0.02352 0.02310 -1.15515 D43 0.92976 0.00019 0.00000 0.01578 0.01527 0.94503 D44 0.62264 -0.00018 0.00000 -0.05192 -0.05222 0.57042 D45 -1.48668 0.00030 0.00000 -0.04250 -0.04256 -1.52924 D46 2.78570 0.00019 0.00000 -0.05078 -0.05096 2.73474 D47 -1.13305 -0.00091 0.00000 -0.06354 -0.06373 -1.19678 D48 3.04082 -0.00044 0.00000 -0.05411 -0.05407 2.98675 D49 1.03002 -0.00054 0.00000 -0.06239 -0.06247 0.96754 D50 -2.89714 -0.00050 0.00000 -0.08654 -0.08687 -2.98401 D51 1.27673 -0.00002 0.00000 -0.07711 -0.07720 1.19953 D52 -0.73407 -0.00013 0.00000 -0.08539 -0.08561 -0.81968 D53 1.97774 -0.00055 0.00000 -0.02292 -0.02295 1.95479 D54 0.02187 -0.00021 0.00000 -0.03254 -0.03252 -0.01065 D55 -2.63426 -0.00050 0.00000 -0.05401 -0.05384 -2.68810 D56 -1.14724 -0.00074 0.00000 -0.05813 -0.05812 -1.20537 D57 -3.10312 -0.00040 0.00000 -0.06775 -0.06769 3.11238 D58 0.52394 -0.00069 0.00000 -0.08922 -0.08902 0.43492 D59 -0.02223 -0.00001 0.00000 0.03481 0.03490 0.01267 D60 3.10628 0.00013 0.00000 0.06243 0.06276 -3.11415 D61 -0.00513 -0.00058 0.00000 -0.01832 -0.01843 -0.02355 D62 -1.88183 -0.00004 0.00000 0.00452 0.00441 -1.87742 D63 1.73925 0.00023 0.00000 0.01954 0.01931 1.75856 D64 1.86420 -0.00024 0.00000 -0.00596 -0.00595 1.85825 D65 -0.01250 0.00030 0.00000 0.01688 0.01689 0.00439 D66 -2.67461 0.00057 0.00000 0.03190 0.03179 -2.64282 D67 -1.78849 -0.00052 0.00000 0.00069 0.00087 -1.78763 D68 2.61799 0.00002 0.00000 0.02354 0.02370 2.64169 D69 -0.04412 0.00029 0.00000 0.03855 0.03860 -0.00552 D70 -1.96692 0.00040 0.00000 0.02169 0.02182 -1.94510 D71 1.16180 0.00104 0.00000 0.04014 0.04031 1.20211 D72 -0.00073 -0.00031 0.00000 0.00404 0.00394 0.00321 D73 3.12798 0.00033 0.00000 0.02249 0.02243 -3.13277 D74 2.69444 -0.00054 0.00000 -0.00692 -0.00701 2.68743 D75 -0.46003 0.00011 0.00000 0.01153 0.01148 -0.44855 D76 0.01446 0.00019 0.00000 -0.02444 -0.02435 -0.00990 D77 -3.11693 -0.00032 0.00000 -0.03908 -0.03900 3.12726 D78 -0.06999 0.00020 0.00000 0.06990 0.06981 -0.00019 D79 2.01387 0.00017 0.00000 0.07655 0.07627 2.09013 D80 -2.23437 0.00013 0.00000 0.06828 0.06820 -2.16617 D81 2.09008 -0.00032 0.00000 0.06584 0.06578 2.15586 D82 -2.10925 -0.00035 0.00000 0.07249 0.07225 -2.03701 D83 -0.07430 -0.00039 0.00000 0.06422 0.06418 -0.01013 D84 -2.17211 0.00065 0.00000 0.07988 0.08005 -2.09206 D85 -0.08825 0.00062 0.00000 0.08653 0.08651 -0.00174 D86 1.94670 0.00058 0.00000 0.07826 0.07844 2.02514 Item Value Threshold Converged? Maximum Force 0.004861 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.179536 0.001800 NO RMS Displacement 0.032082 0.001200 NO Predicted change in Energy=-9.204306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448040 1.365490 0.688842 2 6 0 -0.175282 1.352277 -0.683376 3 6 0 -0.696735 0.310316 -1.447202 4 6 0 -1.210176 0.323354 1.214494 5 1 0 0.077602 2.072483 1.355345 6 1 0 0.562873 2.055733 -1.104490 7 6 0 1.849033 -0.709039 -0.703788 8 6 0 0.471045 -1.258824 -0.554095 9 6 0 0.190442 -1.274312 0.825557 10 6 0 1.384780 -0.731614 1.527255 11 8 0 2.362513 -0.393808 0.569592 12 8 0 1.680476 -0.533453 2.694860 13 8 0 2.589674 -0.503101 -1.651982 14 6 0 -2.012639 -0.288435 -1.098151 15 6 0 -2.298464 -0.279121 0.403000 16 1 0 -2.074246 -1.335125 -1.499086 17 1 0 -2.807481 0.303609 -1.633515 18 1 0 -3.233444 0.321794 0.586475 19 1 0 -2.515132 -1.321107 0.758873 20 1 0 -0.372807 0.178360 -2.493127 21 1 0 -0.480636 -1.966475 1.342470 22 1 0 0.066261 -1.935503 -1.310530 23 1 0 -1.299256 0.214585 2.308307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399126 0.000000 3 C 2.395398 1.393208 0.000000 4 C 1.393990 2.394076 2.710796 0.000000 5 H 1.104700 2.176931 3.399868 2.176617 0.000000 6 H 2.171272 1.103204 2.179574 3.394484 2.507301 7 C 3.394060 2.889169 2.841247 3.755583 3.887783 8 C 3.045757 2.693010 2.150244 2.908213 3.859839 9 C 2.719358 3.051165 2.909221 2.159987 3.390346 10 C 2.908611 3.415156 3.776999 2.818613 3.098585 11 O 3.317915 3.325530 3.731253 3.700585 3.452653 12 O 3.487215 4.290954 4.849717 3.358790 3.339821 13 O 4.266005 3.467796 3.391764 4.831001 4.689153 14 C 2.894267 2.497970 1.487260 2.523203 3.995332 15 C 2.492091 2.889563 2.517185 1.485217 3.476016 16 H 3.837303 3.390218 2.146556 3.295555 4.938624 17 H 3.476765 2.988468 2.118963 3.265414 4.515075 18 H 2.976282 3.467964 3.251287 2.118495 3.823493 19 H 3.390513 3.834314 3.291637 2.148198 4.312134 20 H 3.397038 2.166171 1.102860 3.803769 4.312923 21 H 3.395628 3.900181 3.607318 2.406642 4.077374 22 H 3.893399 3.355766 2.375825 3.620425 4.813623 23 H 2.161439 3.392319 3.804740 1.102812 2.501131 6 7 8 9 10 6 H 0.000000 7 C 3.075506 0.000000 8 C 3.361198 1.491148 0.000000 9 C 3.866909 2.325802 1.407984 0.000000 10 C 3.920576 2.278946 2.333427 1.487731 0.000000 11 O 3.470087 1.408734 2.364017 2.357689 1.409679 12 O 4.731594 3.407352 3.541835 2.502671 1.220657 13 O 3.309879 1.220668 2.503010 3.534018 3.407570 14 C 3.482588 3.904477 2.721459 3.086450 4.316436 15 C 3.988899 4.314110 3.089665 2.713598 3.877498 16 H 4.313701 4.051740 2.716125 3.245993 4.635496 17 H 3.835243 4.855200 3.788809 4.186217 5.351374 18 H 4.503102 5.344059 4.185988 3.785196 4.829361 19 H 4.934499 4.643269 3.262671 2.706801 4.018362 20 H 2.515618 2.987605 2.556839 3.666220 4.481142 21 H 4.822311 3.345994 2.236834 1.093908 2.244728 22 H 4.027287 2.247360 1.092675 2.239523 3.352740 23 H 4.301690 4.453933 3.673996 2.575764 2.951167 11 12 13 14 15 11 O 0.000000 12 O 2.236389 0.000000 13 O 2.235831 4.441013 0.000000 14 C 4.683420 5.299628 4.640484 0.000000 15 C 4.665364 4.598833 5.307260 1.528147 0.000000 16 H 4.985011 5.685929 4.740020 1.122544 2.187086 17 H 5.662942 6.291045 5.457142 1.126457 2.178546 18 H 5.641552 5.415103 6.292841 2.168112 1.126476 19 H 4.968615 4.687384 5.704420 2.183448 1.122197 20 H 4.146035 5.624753 3.154078 2.202931 3.507847 21 H 3.339778 2.924537 4.531557 3.334588 2.652220 22 H 3.344317 4.540328 2.921639 2.660783 3.357337 23 H 4.099003 3.096415 5.596672 3.516518 2.207342 16 17 18 19 20 16 H 0.000000 17 H 1.800320 0.000000 18 H 2.904941 2.260560 0.000000 19 H 2.300642 2.906663 1.801337 0.000000 20 H 2.484683 2.585006 4.205682 4.172944 0.000000 21 H 3.318528 4.407264 3.658641 2.212750 4.395878 22 H 2.231093 3.657367 4.425164 3.365042 2.461653 23 H 4.183114 4.221449 2.591772 2.497489 4.890131 21 22 23 21 H 0.000000 22 H 2.708960 0.000000 23 H 2.521905 4.425325 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 -0.850008 -0.677858 1.450900 2 6 0 -0.856802 0.721047 1.426992 3 6 0 -1.318277 1.356563 0.276258 4 6 0 -1.287735 -1.353811 0.313055 5 1 0 -0.342102 -1.219387 2.268910 6 1 0 -0.359096 1.287588 2.232212 7 6 0 1.467574 1.138081 -0.237537 8 6 0 0.271817 0.708610 -1.018078 9 6 0 0.277816 -0.699351 -1.023461 10 6 0 1.466721 -1.140850 -0.245690 11 8 0 2.156119 -0.002708 0.219667 12 8 0 1.946200 -2.222966 0.052854 13 8 0 1.954870 2.218037 0.056178 14 6 0 -2.405756 0.744146 -0.532616 15 6 0 -2.385285 -0.783686 -0.509265 16 1 0 -2.351766 1.117500 -1.589875 17 1 0 -3.386038 1.111081 -0.116310 18 1 0 -3.359722 -1.149002 -0.078028 19 1 0 -2.331529 -1.182814 -1.556706 20 1 0 -1.189310 2.445563 0.159009 21 1 0 -0.138415 -1.346027 -1.801403 22 1 0 -0.143130 1.362898 -1.788574 23 1 0 -1.136796 -2.443652 0.237828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570833 0.8585269 0.6510875 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 468.6355686786 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000679 0.001296 -0.004131 Ang= 0.50 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) = -0.512895984391E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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 0.004016460 -0.000030374 -0.001597255 2 6 0.000427573 0.002552829 0.003643178 3 6 0.002694114 0.000823980 -0.001934315 4 6 0.001706894 0.002274873 0.002079762 5 1 -0.001920600 -0.001371087 -0.001849908 6 1 -0.001565195 -0.001343747 -0.000118237 7 6 0.000158263 -0.000373793 -0.000683310 8 6 0.001960224 0.001063200 -0.001197977 9 6 -0.003053440 0.000149846 0.002905650 10 6 0.000825877 0.000540612 -0.000650045 11 8 -0.000206414 -0.000095959 -0.000158551 12 8 0.000131170 -0.000124600 -0.000437385 13 8 -0.000003000 0.000379181 0.000339059 14 6 -0.001704736 -0.000582182 0.003639789 15 6 -0.004084906 -0.001507962 -0.005578977 16 1 -0.000454978 -0.000096271 0.000758256 17 1 -0.000051121 -0.000159648 0.000828602 18 1 -0.000024626 -0.000117796 0.000377903 19 1 -0.000127573 -0.000129447 -0.000311010 20 1 0.000795878 0.000185982 0.000068176 21 1 0.000039496 0.000244136 -0.000655149 22 1 -0.000073199 -0.001176069 0.000542025 23 1 0.000513837 -0.001105705 -0.000010284 ------------------------------------------------------------------- Cartesian Forces: Max 0.005578977 RMS 0.001594820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004113312 RMS 0.000732871 Search for a saddle point. Step number 28 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 11 24 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06912 0.00033 0.00527 0.00816 0.00885 Eigenvalues --- 0.01082 0.01341 0.01764 0.01987 0.02213 Eigenvalues --- 0.02283 0.02427 0.02833 0.03060 0.03899 Eigenvalues --- 0.04053 0.04195 0.04368 0.04688 0.04812 Eigenvalues --- 0.05241 0.05371 0.05815 0.06189 0.06601 Eigenvalues --- 0.06994 0.07211 0.07394 0.08713 0.10115 Eigenvalues --- 0.10643 0.11065 0.11725 0.12359 0.13038 Eigenvalues --- 0.14084 0.15656 0.16393 0.22313 0.23596 Eigenvalues --- 0.26119 0.28202 0.28374 0.33429 0.35169 Eigenvalues --- 0.37032 0.38492 0.39282 0.39515 0.39918 Eigenvalues --- 0.41096 0.41157 0.42141 0.42927 0.43648 Eigenvalues --- 0.44731 0.45214 0.56366 0.65321 0.71670 Eigenvalues --- 0.78158 1.40087 1.40953 Eigenvectors required to have negative eigenvalues: R9 R6 D68 R1 D66 1 -0.50421 -0.49627 -0.21433 -0.18688 0.16041 D9 D55 D58 D15 D74 1 -0.15114 0.14805 0.13146 0.13094 -0.12879 RFO step: Lambda0=4.570323978D-05 Lambda=-5.38844771D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02069732 RMS(Int)= 0.00024425 Iteration 2 RMS(Cart)= 0.00032041 RMS(Int)= 0.00006966 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64397 -0.00275 0.00000 -0.00634 -0.00636 2.63761 R2 2.63426 0.00079 0.00000 -0.00529 -0.00530 2.62896 R3 2.08758 -0.00291 0.00000 -0.00823 -0.00823 2.07935 R4 2.63278 0.00044 0.00000 -0.00374 -0.00375 2.62903 R5 2.08475 -0.00186 0.00000 -0.00653 -0.00653 2.07823 R6 4.06337 0.00006 0.00000 0.03122 0.03120 4.09457 R7 2.81051 0.00344 0.00000 0.00902 0.00905 2.81956 R8 2.08410 0.00015 0.00000 -0.00143 -0.00143 2.08268 R9 4.08178 -0.00094 0.00000 0.00851 0.00853 4.09032 R10 2.80665 0.00411 0.00000 0.01854 0.01852 2.82517 R11 2.08401 0.00006 0.00000 -0.00112 -0.00112 2.08290 R12 2.81786 -0.00009 0.00000 -0.00304 -0.00302 2.81484 R13 2.66212 -0.00037 0.00000 0.00001 0.00003 2.66215 R14 2.30673 -0.00020 0.00000 -0.00039 -0.00039 2.30634 R15 2.66070 0.00113 0.00000 -0.00182 -0.00181 2.65889 R16 2.06486 0.00038 0.00000 0.00109 0.00109 2.06594 R17 2.81140 0.00053 0.00000 0.00487 0.00485 2.81626 R18 2.06719 -0.00049 0.00000 -0.00224 -0.00224 2.06495 R19 2.66391 -0.00002 0.00000 -0.00118 -0.00119 2.66272 R20 2.30671 -0.00041 0.00000 -0.00039 -0.00039 2.30631 R21 2.88778 -0.00352 0.00000 -0.01433 -0.01431 2.87347 R22 2.12130 -0.00016 0.00000 -0.00078 -0.00078 2.12052 R23 2.12869 -0.00044 0.00000 -0.00061 -0.00061 2.12808 R24 2.12873 0.00002 0.00000 -0.00161 -0.00161 2.12713 R25 2.12064 0.00005 0.00000 0.00051 0.00051 2.12116 A1 2.05936 0.00072 0.00000 0.00741 0.00733 2.06669 A2 2.10019 -0.00043 0.00000 -0.00394 -0.00405 2.09615 A3 2.10725 -0.00019 0.00000 0.00060 0.00052 2.10777 A4 2.06213 -0.00003 0.00000 0.00033 0.00033 2.06246 A5 2.09301 0.00088 0.00000 0.00955 0.00957 2.10257 A6 2.11536 -0.00086 0.00000 -0.00997 -0.00999 2.10537 A7 1.68583 -0.00009 0.00000 0.00147 0.00147 1.68730 A8 2.09853 -0.00063 0.00000 -0.01071 -0.01069 2.08784 A9 2.09381 0.00007 0.00000 0.00253 0.00250 2.09631 A10 1.66017 0.00039 0.00000 0.00056 0.00042 1.66059 A11 1.71841 -0.00023 0.00000 -0.00887 -0.00876 1.70965 A12 2.02004 0.00053 0.00000 0.01077 0.01080 2.03084 A13 1.70172 -0.00064 0.00000 -0.01029 -0.01022 1.69149 A14 2.09191 -0.00008 0.00000 0.00440 0.00428 2.09618 A15 2.08507 0.00035 0.00000 0.00961 0.00943 2.09450 A16 1.64759 0.00079 0.00000 -0.00102 -0.00111 1.64648 A17 1.72948 -0.00050 0.00000 -0.01409 -0.01400 1.71548 A18 2.02943 -0.00012 0.00000 -0.00355 -0.00361 2.02582 A19 1.90562 -0.00030 0.00000 -0.00357 -0.00356 1.90206 A20 2.34744 0.00054 0.00000 0.00453 0.00453 2.35197 A21 2.03000 -0.00024 0.00000 -0.00093 -0.00093 2.02907 A22 1.76310 -0.00021 0.00000 -0.01889 -0.01875 1.74436 A23 1.88261 -0.00071 0.00000 -0.00312 -0.00328 1.87933 A24 1.53398 0.00077 0.00000 0.00831 0.00838 1.54236 A25 1.86147 0.00062 0.00000 0.00801 0.00797 1.86944 A26 2.09575 -0.00006 0.00000 0.00563 0.00564 2.10139 A27 2.21143 -0.00055 0.00000 -0.00784 -0.00787 2.20357 A28 1.87291 0.00033 0.00000 0.00280 0.00268 1.87558 A29 1.73738 0.00029 0.00000 0.01145 0.01149 1.74888 A30 1.55593 -0.00018 0.00000 -0.01457 -0.01450 1.54143 A31 1.87356 -0.00100 0.00000 -0.00775 -0.00771 1.86586 A32 2.20465 0.00010 0.00000 -0.00043 -0.00048 2.20416 A33 2.09489 0.00075 0.00000 0.01003 0.01004 2.10493 A34 1.90054 0.00032 0.00000 0.00297 0.00293 1.90347 A35 2.35300 0.00007 0.00000 -0.00207 -0.00205 2.35096 A36 2.02963 -0.00039 0.00000 -0.00091 -0.00089 2.02874 A37 1.88351 0.00036 0.00000 0.00027 0.00025 1.88376 A38 1.97532 0.00110 0.00000 0.01110 0.01091 1.98624 A39 1.91784 0.00027 0.00000 0.00352 0.00360 1.92144 A40 1.87673 -0.00005 0.00000 -0.00568 -0.00561 1.87112 A41 1.92439 -0.00088 0.00000 -0.00507 -0.00515 1.91924 A42 1.90889 -0.00077 0.00000 -0.00941 -0.00925 1.89964 A43 1.85625 0.00029 0.00000 0.00509 0.00504 1.86129 A44 1.98466 -0.00114 0.00000 -0.00699 -0.00722 1.97743 A45 1.87842 0.00015 0.00000 -0.00446 -0.00434 1.87408 A46 1.92289 0.00060 0.00000 -0.00487 -0.00487 1.91802 A47 1.89494 0.00066 0.00000 0.01681 0.01691 1.91185 A48 1.91981 0.00002 0.00000 -0.00198 -0.00203 1.91779 A49 1.85815 -0.00024 0.00000 0.00249 0.00242 1.86057 D1 0.01599 -0.00054 0.00000 -0.00749 -0.00756 0.00843 D2 -2.95719 -0.00037 0.00000 -0.00589 -0.00596 -2.96315 D3 2.96549 0.00000 0.00000 0.01618 0.01612 2.98161 D4 -0.00768 0.00017 0.00000 0.01779 0.01772 0.01004 D5 1.13284 0.00058 0.00000 0.01221 0.01219 1.14503 D6 -0.60352 0.00007 0.00000 0.01861 0.01873 -0.58479 D7 2.96402 -0.00030 0.00000 -0.00809 -0.00814 2.95589 D8 -1.81586 0.00007 0.00000 -0.01105 -0.01113 -1.82699 D9 2.73097 -0.00045 0.00000 -0.00465 -0.00459 2.72638 D10 0.01533 -0.00082 0.00000 -0.03134 -0.03146 -0.01613 D11 -1.16127 -0.00007 0.00000 0.00828 0.00831 -1.15296 D12 0.58172 0.00019 0.00000 0.00750 0.00737 0.58908 D13 -2.97189 0.00024 0.00000 0.01720 0.01712 -2.95477 D14 1.80964 -0.00007 0.00000 0.00865 0.00869 1.81833 D15 -2.73055 0.00020 0.00000 0.00787 0.00775 -2.72281 D16 -0.00097 0.00024 0.00000 0.01756 0.01750 0.01652 D17 -0.92283 -0.00038 0.00000 -0.02309 -0.02313 -0.94596 D18 1.02647 -0.00003 0.00000 -0.02332 -0.02328 1.00319 D19 -3.02157 -0.00047 0.00000 -0.02919 -0.02919 -3.05077 D20 -3.03967 0.00020 0.00000 -0.01252 -0.01254 -3.05222 D21 -1.09037 0.00055 0.00000 -0.01275 -0.01269 -1.10307 D22 1.14477 0.00011 0.00000 -0.01862 -0.01861 1.12616 D23 1.20131 -0.00039 0.00000 -0.02212 -0.02217 1.17914 D24 -3.13258 -0.00003 0.00000 -0.02236 -0.02232 3.12829 D25 -0.89744 -0.00048 0.00000 -0.02822 -0.02823 -0.92567 D26 -0.56376 0.00004 0.00000 -0.02377 -0.02386 -0.58762 D27 -2.72340 0.00020 0.00000 -0.02782 -0.02782 -2.75122 D28 1.54642 -0.00026 0.00000 -0.03255 -0.03256 1.51385 D29 1.19374 0.00005 0.00000 -0.02386 -0.02402 1.16972 D30 -0.96590 0.00021 0.00000 -0.02790 -0.02798 -0.99389 D31 -2.97926 -0.00025 0.00000 -0.03264 -0.03273 -3.01199 D32 2.97319 0.00010 0.00000 -0.03147 -0.03161 2.94158 D33 0.81354 0.00025 0.00000 -0.03552 -0.03557 0.77797 D34 -1.19982 -0.00021 0.00000 -0.04025 -0.04032 -1.24013 D35 -0.98219 0.00027 0.00000 -0.01911 -0.01912 -1.00131 D36 0.96664 -0.00060 0.00000 -0.02210 -0.02205 0.94459 D37 3.06682 0.00016 0.00000 -0.01368 -0.01368 3.05315 D38 1.12816 0.00023 0.00000 -0.01654 -0.01665 1.11151 D39 3.07699 -0.00064 0.00000 -0.01954 -0.01958 3.05741 D40 -1.10601 0.00012 0.00000 -0.01112 -0.01121 -1.11722 D41 -3.10398 0.00020 0.00000 -0.02281 -0.02289 -3.12687 D42 -1.15515 -0.00067 0.00000 -0.02580 -0.02582 -1.18098 D43 0.94503 0.00008 0.00000 -0.01739 -0.01745 0.92758 D44 0.57042 -0.00008 0.00000 -0.03600 -0.03591 0.53450 D45 -1.52924 -0.00031 0.00000 -0.04969 -0.04965 -1.57888 D46 2.73474 -0.00043 0.00000 -0.04757 -0.04756 2.68718 D47 -1.19678 0.00021 0.00000 -0.02421 -0.02409 -1.22087 D48 2.98675 -0.00001 0.00000 -0.03789 -0.03783 2.94892 D49 0.96754 -0.00013 0.00000 -0.03578 -0.03574 0.93181 D50 -2.98401 0.00039 0.00000 -0.00708 -0.00706 -2.99106 D51 1.19953 0.00016 0.00000 -0.02077 -0.02079 1.17873 D52 -0.81968 0.00004 0.00000 -0.01866 -0.01870 -0.83838 D53 1.95479 -0.00046 0.00000 -0.00792 -0.00806 1.94673 D54 -0.01065 0.00020 0.00000 0.00046 0.00052 -0.01013 D55 -2.68810 0.00032 0.00000 -0.00802 -0.00810 -2.69620 D56 -1.20537 -0.00035 0.00000 -0.00518 -0.00528 -1.21065 D57 3.11238 0.00031 0.00000 0.00321 0.00330 3.11568 D58 0.43492 0.00043 0.00000 -0.00528 -0.00532 0.42961 D59 0.01267 -0.00007 0.00000 0.00522 0.00516 0.01784 D60 -3.11415 -0.00017 0.00000 0.00296 0.00289 -3.11126 D61 -0.02355 0.00008 0.00000 0.02437 0.02429 0.00074 D62 -1.87742 0.00002 0.00000 0.01352 0.01345 -1.86397 D63 1.75856 0.00016 0.00000 0.00708 0.00700 1.76555 D64 1.85825 -0.00018 0.00000 0.00519 0.00516 1.86342 D65 0.00439 -0.00024 0.00000 -0.00567 -0.00568 -0.00129 D66 -2.64282 -0.00010 0.00000 -0.01210 -0.01213 -2.65495 D67 -1.78763 -0.00011 0.00000 0.01956 0.01955 -1.76808 D68 2.64169 -0.00016 0.00000 0.00871 0.00871 2.65040 D69 -0.00552 -0.00003 0.00000 0.00228 0.00225 -0.00326 D70 -1.94510 0.00003 0.00000 0.00383 0.00396 -1.94114 D71 1.20211 0.00004 0.00000 0.00544 0.00556 1.20767 D72 0.00321 0.00020 0.00000 0.00913 0.00910 0.01232 D73 -3.13277 0.00021 0.00000 0.01075 0.01070 -3.12207 D74 2.68743 -0.00010 0.00000 0.01200 0.01197 2.69940 D75 -0.44855 -0.00009 0.00000 0.01361 0.01357 -0.43498 D76 -0.00990 -0.00008 0.00000 -0.00879 -0.00876 -0.01866 D77 3.12726 -0.00009 0.00000 -0.01007 -0.01004 3.11722 D78 -0.00019 -0.00014 0.00000 0.03597 0.03596 0.03577 D79 2.09013 -0.00021 0.00000 0.03761 0.03760 2.12773 D80 -2.16617 -0.00011 0.00000 0.04909 0.04913 -2.11704 D81 2.15586 0.00035 0.00000 0.04479 0.04470 2.20056 D82 -2.03701 0.00028 0.00000 0.04643 0.04635 -1.99066 D83 -0.01013 0.00037 0.00000 0.05790 0.05788 0.04776 D84 -2.09206 -0.00026 0.00000 0.04249 0.04247 -2.04959 D85 -0.00174 -0.00033 0.00000 0.04413 0.04411 0.04237 D86 2.02514 -0.00024 0.00000 0.05560 0.05565 2.08079 Item Value Threshold Converged? Maximum Force 0.004113 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.093396 0.001800 NO RMS Displacement 0.020675 0.001200 NO Predicted change in Energy=-2.614623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451547 1.359350 0.690909 2 6 0 -0.170747 1.353120 -0.676302 3 6 0 -0.685939 0.316428 -1.447892 4 6 0 -1.222018 0.325409 1.213157 5 1 0 0.058610 2.072383 1.355803 6 1 0 0.566874 2.051790 -1.097284 7 6 0 1.844783 -0.723510 -0.711507 8 6 0 0.471403 -1.273624 -0.538433 9 6 0 0.194231 -1.268587 0.841011 10 6 0 1.398663 -0.716168 1.523041 11 8 0 2.365640 -0.385421 0.552999 12 8 0 1.707238 -0.508051 2.685350 13 8 0 2.578285 -0.528587 -1.667282 14 6 0 -2.013678 -0.270310 -1.102851 15 6 0 -2.306047 -0.291882 0.389196 16 1 0 -2.098586 -1.306561 -1.524930 17 1 0 -2.797386 0.353032 -1.618040 18 1 0 -3.252786 0.280912 0.595661 19 1 0 -2.489098 -1.346516 0.727094 20 1 0 -0.344983 0.178256 -2.486782 21 1 0 -0.480786 -1.947682 1.367531 22 1 0 0.052830 -1.959796 -1.279487 23 1 0 -1.314594 0.204103 2.304764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395763 0.000000 3 C 2.391045 1.391223 0.000000 4 C 1.391187 2.394037 2.714524 0.000000 5 H 1.100346 2.167809 3.390934 2.170778 0.000000 6 H 2.171242 1.099751 2.168858 3.393916 2.505273 7 C 3.402677 2.894131 2.833424 3.769593 3.909118 8 C 3.048880 2.707609 2.166754 2.914215 3.867078 9 C 2.710279 3.051031 2.919940 2.164503 3.383118 10 C 2.902326 3.403249 3.773362 2.837054 3.098343 11 O 3.316593 3.311641 3.715951 3.716501 3.465210 12 O 3.482145 4.276855 4.846726 3.382683 3.338310 13 O 4.278464 3.475635 3.378956 4.844434 4.717293 14 C 2.883336 2.492763 1.492048 2.519028 3.978389 15 C 2.501353 2.898417 2.523823 1.495018 3.480759 16 H 3.837938 3.392733 2.153045 3.305877 4.936536 17 H 3.441931 2.964166 2.118608 3.240097 4.467284 18 H 3.003172 3.502354 3.281169 2.123040 3.840902 19 H 3.387423 3.825219 3.278312 2.153388 4.309868 20 H 3.391764 2.165295 1.102105 3.805311 4.303030 21 H 3.375668 3.894698 3.618686 2.395871 4.056108 22 H 3.892761 3.374794 2.399029 3.613955 4.816976 23 H 2.164249 3.393431 3.806606 1.102221 2.505332 6 7 8 9 10 6 H 0.000000 7 C 3.079637 0.000000 8 C 3.373397 1.489547 0.000000 9 C 3.862739 2.330610 1.407024 0.000000 10 C 3.901227 2.278657 2.328141 1.490298 0.000000 11 O 3.449492 1.408748 2.359717 2.361769 1.409049 12 O 4.707605 3.406461 3.536406 2.503836 1.220448 13 O 3.320996 1.220462 2.503664 3.538764 3.406590 14 C 3.471517 3.904647 2.738766 3.106448 4.328761 15 C 3.994508 4.315928 3.088453 2.722035 3.897499 16 H 4.308838 4.068386 2.753018 3.294864 4.676478 17 H 3.804631 4.850823 3.807433 4.198375 5.349431 18 H 4.537827 5.357496 4.191937 3.787224 4.846667 19 H 4.920956 4.608712 3.220472 2.686876 4.018153 20 H 2.504459 2.959707 2.563300 3.668558 4.463068 21 H 4.813386 3.351010 2.234663 1.092722 2.252363 22 H 4.048489 2.249911 1.093251 2.234788 3.348438 23 H 4.304393 4.465425 3.668410 2.566698 2.969807 11 12 13 14 15 11 O 0.000000 12 O 2.235051 0.000000 13 O 2.235031 4.438981 0.000000 14 C 4.683324 5.315281 4.633726 0.000000 15 C 4.675493 4.628769 5.304887 1.520576 0.000000 16 H 5.009552 5.731351 4.743273 1.122130 2.176349 17 H 5.649387 6.289060 5.447708 1.126132 2.164792 18 H 5.657962 5.439770 6.306948 2.173517 1.125627 19 H 4.952019 4.706063 5.663957 2.175533 1.122468 20 H 4.111628 5.606566 3.117163 2.213825 3.512556 21 H 3.347576 2.932002 4.536721 3.356505 2.651488 22 H 3.344511 4.534817 2.928595 2.675074 3.336276 23 H 4.118294 3.127855 5.609678 3.510787 2.213228 16 17 18 19 20 16 H 0.000000 17 H 1.803120 0.000000 18 H 2.889490 2.261208 0.000000 19 H 2.285981 2.912586 1.802502 0.000000 20 H 2.490977 2.607593 4.238786 4.153451 0.000000 21 H 3.375596 4.424202 3.639560 2.192003 4.403838 22 H 2.261758 3.686126 4.411808 3.296039 2.487386 23 H 4.190860 4.196337 2.585250 2.504580 4.888735 21 22 23 21 H 0.000000 22 H 2.700296 0.000000 23 H 2.490747 4.404448 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 -0.854123 -0.694560 1.437493 2 6 0 -0.849966 0.701194 1.434815 3 6 0 -1.306605 1.357161 0.296092 4 6 0 -1.304048 -1.357359 0.300098 5 1 0 -0.363704 -1.246301 2.253479 6 1 0 -0.350234 1.258901 2.240223 7 6 0 1.466468 1.140319 -0.243664 8 6 0 0.278504 0.698977 -1.026423 9 6 0 0.280454 -0.708043 -1.023841 10 6 0 1.472541 -1.138328 -0.239767 11 8 0 2.153434 0.003805 0.226428 12 8 0 1.958920 -2.216589 0.060702 13 8 0 1.950218 2.222363 0.047354 14 6 0 -2.410227 0.756422 -0.508481 15 6 0 -2.395992 -0.763922 -0.530906 16 1 0 -2.384080 1.155324 -1.556989 17 1 0 -3.380555 1.104384 -0.055097 18 1 0 -3.372890 -1.155513 -0.131703 19 1 0 -2.312325 -1.129307 -1.588937 20 1 0 -1.156011 2.443357 0.185935 21 1 0 -0.141923 -1.356787 -1.795054 22 1 0 -0.143531 1.343499 -1.802100 23 1 0 -1.157362 -2.445351 0.201876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578781 0.8561205 0.6500163 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 468.5040644190 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002293 0.000012 0.000240 Ang= -0.26 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) = -0.514250010169E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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 0.000022205 0.000791398 0.002350428 2 6 0.000710843 -0.000066610 -0.002092568 3 6 -0.001995446 -0.000617490 -0.000436722 4 6 -0.003448201 -0.000993991 -0.000709561 5 1 0.000173437 0.000095285 0.000496404 6 1 0.000458311 0.000643004 -0.000024498 7 6 -0.000343685 -0.000272689 0.000221221 8 6 0.000097268 -0.000888913 -0.000673000 9 6 0.001694986 -0.000093167 -0.000003503 10 6 -0.000792034 0.000465912 0.000023201 11 8 -0.000000687 -0.000413486 0.000239972 12 8 0.000104087 -0.000042076 0.000066295 13 8 -0.000024944 0.000255068 -0.000119323 14 6 0.000482205 0.000347840 -0.001695315 15 6 0.003353679 0.001177055 0.002960734 16 1 0.000063953 -0.000042951 -0.000075341 17 1 -0.000114153 -0.000195876 -0.000549224 18 1 -0.000006245 -0.000079685 -0.000487293 19 1 -0.000530270 0.000141644 0.000180719 20 1 -0.000079390 -0.000115001 -0.000030844 21 1 0.000238180 -0.000185477 0.000170079 22 1 -0.000211643 0.000266957 0.000174842 23 1 0.000147545 -0.000176751 0.000013293 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448201 RMS 0.000942860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002492467 RMS 0.000409225 Search for a saddle point. Step number 29 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 11 24 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07266 -0.00170 0.00572 0.00887 0.00926 Eigenvalues --- 0.01041 0.01337 0.01771 0.01983 0.02249 Eigenvalues --- 0.02295 0.02457 0.02782 0.03073 0.03880 Eigenvalues --- 0.04068 0.04180 0.04370 0.04704 0.04841 Eigenvalues --- 0.05267 0.05343 0.05807 0.06193 0.06676 Eigenvalues --- 0.07176 0.07242 0.07427 0.08725 0.10091 Eigenvalues --- 0.10698 0.11126 0.11803 0.12375 0.13048 Eigenvalues --- 0.14085 0.15649 0.16471 0.22314 0.23607 Eigenvalues --- 0.26313 0.28225 0.28667 0.33692 0.35166 Eigenvalues --- 0.37057 0.38709 0.39283 0.39522 0.39981 Eigenvalues --- 0.41096 0.41171 0.42262 0.42909 0.43677 Eigenvalues --- 0.44778 0.45218 0.56376 0.65426 0.71726 Eigenvalues --- 0.78177 1.40086 1.40953 Eigenvectors required to have negative eigenvalues: R6 R9 D68 R1 D9 1 -0.49778 -0.49085 -0.21852 -0.18643 -0.15959 D55 D66 D58 D15 D6 1 0.15492 0.15248 0.14313 0.13499 -0.13373 RFO step: Lambda0=2.702860493D-05 Lambda=-1.70147727D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07148143 RMS(Int)= 0.00250257 Iteration 2 RMS(Cart)= 0.00330673 RMS(Int)= 0.00071180 Iteration 3 RMS(Cart)= 0.00000513 RMS(Int)= 0.00071179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63761 0.00249 0.00000 0.01173 0.01251 2.65012 R2 2.62896 0.00060 0.00000 0.00821 0.00875 2.63771 R3 2.07935 0.00044 0.00000 0.02000 0.02000 2.09936 R4 2.62903 0.00115 0.00000 0.01173 0.01194 2.64097 R5 2.07823 0.00073 0.00000 0.01091 0.01091 2.08913 R6 4.09457 0.00052 0.00000 -0.04021 -0.04034 4.05423 R7 2.81956 -0.00107 0.00000 -0.00871 -0.00904 2.81053 R8 2.08268 0.00002 0.00000 0.00031 0.00031 2.08299 R9 4.09032 0.00084 0.00000 -0.02488 -0.02520 4.06512 R10 2.82517 -0.00242 0.00000 -0.03903 -0.03868 2.78649 R11 2.08290 0.00002 0.00000 0.00191 0.00191 2.08481 R12 2.81484 -0.00037 0.00000 -0.00200 -0.00214 2.81270 R13 2.66215 0.00030 0.00000 0.00116 0.00148 2.66363 R14 2.30634 0.00012 0.00000 0.00073 0.00073 2.30707 R15 2.65889 0.00035 0.00000 0.00501 0.00381 2.66270 R16 2.06594 -0.00021 0.00000 0.00041 0.00041 2.06635 R17 2.81626 -0.00058 0.00000 -0.00234 -0.00244 2.81382 R18 2.06495 0.00005 0.00000 0.00086 0.00086 2.06581 R19 2.66272 -0.00006 0.00000 -0.00074 -0.00040 2.66232 R20 2.30631 0.00008 0.00000 0.00026 0.00026 2.30658 R21 2.87347 0.00186 0.00000 0.01604 0.01597 2.88944 R22 2.12052 0.00006 0.00000 -0.00098 -0.00098 2.11954 R23 2.12808 0.00022 0.00000 0.00058 0.00058 2.12866 R24 2.12713 -0.00012 0.00000 0.00034 0.00034 2.12746 R25 2.12116 0.00001 0.00000 0.00328 0.00328 2.12444 A1 2.06669 -0.00041 0.00000 -0.00542 -0.00629 2.06040 A2 2.09615 0.00050 0.00000 0.00188 0.00226 2.09841 A3 2.10777 -0.00009 0.00000 0.00478 0.00520 2.11297 A4 2.06246 -0.00026 0.00000 -0.00696 -0.00813 2.05433 A5 2.10257 -0.00018 0.00000 -0.01003 -0.00952 2.09305 A6 2.10537 0.00044 0.00000 0.01537 0.01593 2.12130 A7 1.68730 -0.00004 0.00000 0.00836 0.00866 1.69596 A8 2.08784 0.00018 0.00000 -0.01997 -0.02174 2.06610 A9 2.09631 -0.00008 0.00000 -0.00495 -0.00488 2.09143 A10 1.66059 -0.00016 0.00000 0.03419 0.03401 1.69460 A11 1.70965 0.00005 0.00000 0.01090 0.01090 1.72055 A12 2.03084 -0.00004 0.00000 0.00417 0.00429 2.03512 A13 1.69149 0.00008 0.00000 -0.01254 -0.01257 1.67892 A14 2.09618 0.00009 0.00000 0.01025 0.00931 2.10550 A15 2.09450 -0.00023 0.00000 -0.01031 -0.00993 2.08457 A16 1.64648 -0.00026 0.00000 0.00785 0.00742 1.65389 A17 1.71548 0.00007 0.00000 0.00673 0.00701 1.72249 A18 2.02582 0.00019 0.00000 -0.00034 0.00026 2.02608 A19 1.90206 -0.00007 0.00000 0.00197 0.00151 1.90357 A20 2.35197 0.00004 0.00000 0.00029 0.00050 2.35246 A21 2.02907 0.00003 0.00000 -0.00214 -0.00193 2.02714 A22 1.74436 -0.00004 0.00000 -0.02528 -0.02448 1.71988 A23 1.87933 0.00029 0.00000 0.01940 0.01765 1.89698 A24 1.54236 -0.00018 0.00000 0.00521 0.00616 1.54852 A25 1.86944 -0.00025 0.00000 -0.00382 -0.00347 1.86596 A26 2.10139 0.00028 0.00000 0.01443 0.01444 2.11584 A27 2.20357 -0.00004 0.00000 -0.01068 -0.01093 2.19264 A28 1.87558 -0.00004 0.00000 -0.01754 -0.01985 1.85574 A29 1.74888 -0.00021 0.00000 0.05224 0.05369 1.80257 A30 1.54143 0.00011 0.00000 -0.01001 -0.00915 1.53228 A31 1.86586 0.00041 0.00000 0.00281 0.00299 1.86885 A32 2.20416 -0.00026 0.00000 0.00617 0.00598 2.21015 A33 2.10493 -0.00012 0.00000 -0.01963 -0.01970 2.08523 A34 1.90347 -0.00029 0.00000 -0.00130 -0.00170 1.90177 A35 2.35096 0.00021 0.00000 0.00155 0.00172 2.35267 A36 2.02874 0.00008 0.00000 -0.00032 -0.00014 2.02860 A37 1.88376 0.00020 0.00000 0.00041 0.00045 1.88421 A38 1.98624 -0.00051 0.00000 -0.01710 -0.02089 1.96534 A39 1.92144 0.00008 0.00000 0.00842 0.00940 1.93084 A40 1.87112 0.00007 0.00000 -0.00060 0.00072 1.87184 A41 1.91924 0.00016 0.00000 -0.00301 -0.00140 1.91784 A42 1.89964 0.00042 0.00000 0.01371 0.01432 1.91396 A43 1.86129 -0.00021 0.00000 -0.00020 -0.00079 1.86050 A44 1.97743 0.00101 0.00000 0.01265 0.00934 1.98678 A45 1.87408 -0.00004 0.00000 0.02472 0.02566 1.89975 A46 1.91802 -0.00025 0.00000 0.00065 0.00181 1.91983 A47 1.91185 -0.00055 0.00000 -0.02304 -0.02230 1.88955 A48 1.91779 -0.00025 0.00000 -0.00070 0.00022 1.91800 A49 1.86057 0.00003 0.00000 -0.01577 -0.01645 1.84412 D1 0.00843 0.00003 0.00000 0.02997 0.02998 0.03841 D2 -2.96315 -0.00004 0.00000 0.03909 0.03933 -2.92382 D3 2.98161 0.00000 0.00000 0.03864 0.03842 3.02004 D4 0.01004 -0.00007 0.00000 0.04775 0.04777 0.05781 D5 1.14503 -0.00002 0.00000 0.00193 0.00121 1.14624 D6 -0.58479 0.00022 0.00000 -0.00191 -0.00180 -0.58659 D7 2.95589 0.00006 0.00000 -0.00066 -0.00082 2.95507 D8 -1.82699 -0.00005 0.00000 -0.00649 -0.00700 -1.83399 D9 2.72638 0.00019 0.00000 -0.01033 -0.01001 2.71637 D10 -0.01613 0.00003 0.00000 -0.00909 -0.00903 -0.02516 D11 -1.15296 0.00007 0.00000 -0.00299 -0.00214 -1.15510 D12 0.58908 -0.00011 0.00000 0.03769 0.03760 0.62669 D13 -2.95477 0.00005 0.00000 -0.01983 -0.01915 -2.97392 D14 1.81833 0.00007 0.00000 -0.01470 -0.01428 1.80406 D15 -2.72281 -0.00011 0.00000 0.02598 0.02547 -2.69734 D16 0.01652 0.00005 0.00000 -0.03154 -0.03129 -0.01476 D17 -0.94596 0.00034 0.00000 -0.06942 -0.06943 -1.01539 D18 1.00319 0.00014 0.00000 -0.07793 -0.07807 0.92512 D19 -3.05077 0.00009 0.00000 -0.08329 -0.08350 -3.13427 D20 -3.05222 0.00019 0.00000 -0.05695 -0.05571 -3.10793 D21 -1.10307 -0.00001 0.00000 -0.06546 -0.06436 -1.16743 D22 1.12616 -0.00006 0.00000 -0.07082 -0.06979 1.05637 D23 1.17914 0.00026 0.00000 -0.07012 -0.06982 1.10931 D24 3.12829 0.00006 0.00000 -0.07863 -0.07847 3.04982 D25 -0.92567 0.00001 0.00000 -0.08399 -0.08390 -1.00957 D26 -0.58762 0.00002 0.00000 -0.13584 -0.13480 -0.72241 D27 -2.75122 0.00011 0.00000 -0.12581 -0.12484 -2.87607 D28 1.51385 0.00028 0.00000 -0.12962 -0.12923 1.38462 D29 1.16972 -0.00010 0.00000 -0.10969 -0.10955 1.06017 D30 -0.99389 0.00000 0.00000 -0.09965 -0.09960 -1.09348 D31 -3.01199 0.00017 0.00000 -0.10346 -0.10398 -3.11598 D32 2.94158 -0.00013 0.00000 -0.07863 -0.07804 2.86353 D33 0.77797 -0.00003 0.00000 -0.06859 -0.06809 0.70988 D34 -1.24013 0.00013 0.00000 -0.07240 -0.07248 -1.31261 D35 -1.00131 -0.00050 0.00000 -0.09254 -0.09205 -1.09335 D36 0.94459 -0.00014 0.00000 -0.07366 -0.07353 0.87106 D37 3.05315 -0.00026 0.00000 -0.09176 -0.09133 2.96182 D38 1.11151 -0.00044 0.00000 -0.08264 -0.08324 1.02827 D39 3.05741 -0.00009 0.00000 -0.06377 -0.06473 2.99269 D40 -1.11722 -0.00020 0.00000 -0.08187 -0.08253 -1.19975 D41 -3.12687 -0.00029 0.00000 -0.08032 -0.08026 3.07605 D42 -1.18098 0.00006 0.00000 -0.06145 -0.06174 -1.24272 D43 0.92758 -0.00005 0.00000 -0.07955 -0.07955 0.84803 D44 0.53450 0.00003 0.00000 -0.09426 -0.09450 0.44000 D45 -1.57888 0.00013 0.00000 -0.09034 -0.09037 -1.66925 D46 2.68718 0.00024 0.00000 -0.08562 -0.08606 2.60113 D47 -1.22087 0.00008 0.00000 -0.08623 -0.08602 -1.30689 D48 2.94892 0.00017 0.00000 -0.08231 -0.08188 2.86704 D49 0.93181 0.00029 0.00000 -0.07759 -0.07757 0.85424 D50 -2.99106 0.00010 0.00000 -0.09780 -0.09780 -3.08887 D51 1.17873 0.00019 0.00000 -0.09387 -0.09367 1.08507 D52 -0.83838 0.00031 0.00000 -0.08915 -0.08936 -0.92774 D53 1.94673 0.00019 0.00000 -0.00856 -0.00969 1.93703 D54 -0.01013 -0.00003 0.00000 -0.01834 -0.01813 -0.02826 D55 -2.69620 0.00002 0.00000 -0.01447 -0.01438 -2.71058 D56 -1.21065 0.00025 0.00000 0.00098 0.00000 -1.21065 D57 3.11568 0.00002 0.00000 -0.00880 -0.00843 3.10725 D58 0.42961 0.00007 0.00000 -0.00493 -0.00468 0.42492 D59 0.01784 -0.00006 0.00000 0.00551 0.00519 0.02303 D60 -3.11126 -0.00010 0.00000 -0.00206 -0.00249 -3.11375 D61 0.00074 0.00007 0.00000 0.09775 0.09818 0.09891 D62 -1.86397 0.00014 0.00000 0.04495 0.04478 -1.81920 D63 1.76555 0.00007 0.00000 0.07314 0.07274 1.83829 D64 1.86342 0.00004 0.00000 0.07566 0.07630 1.93972 D65 -0.00129 0.00011 0.00000 0.02286 0.02290 0.02161 D66 -2.65495 0.00003 0.00000 0.05105 0.05086 -2.60409 D67 -1.76808 0.00009 0.00000 0.08013 0.08104 -1.68704 D68 2.65040 0.00016 0.00000 0.02734 0.02763 2.67803 D69 -0.00326 0.00008 0.00000 0.05552 0.05560 0.05233 D70 -1.94114 -0.00016 0.00000 -0.02298 -0.02195 -1.96309 D71 1.20767 0.00003 0.00000 -0.01074 -0.00991 1.19775 D72 0.01232 -0.00015 0.00000 -0.02035 -0.02059 -0.00827 D73 -3.12207 0.00004 0.00000 -0.00810 -0.00856 -3.13062 D74 2.69940 -0.00014 0.00000 -0.03841 -0.03815 2.66125 D75 -0.43498 0.00005 0.00000 -0.02617 -0.02612 -0.46110 D76 -0.01866 0.00013 0.00000 0.00881 0.00916 -0.00950 D77 3.11722 -0.00002 0.00000 -0.00088 -0.00035 3.11687 D78 0.03577 0.00003 0.00000 0.15372 0.15387 0.18964 D79 2.12773 0.00026 0.00000 0.17731 0.17685 2.30459 D80 -2.11704 -0.00018 0.00000 0.14434 0.14457 -1.97247 D81 2.20056 -0.00010 0.00000 0.14989 0.14995 2.35051 D82 -1.99066 0.00012 0.00000 0.17349 0.17293 -1.81773 D83 0.04776 -0.00031 0.00000 0.14051 0.14064 0.18840 D84 -2.04959 -0.00002 0.00000 0.15586 0.15652 -1.89308 D85 0.04237 0.00020 0.00000 0.17945 0.17950 0.22187 D86 2.08079 -0.00023 0.00000 0.14648 0.14721 2.22800 Item Value Threshold Converged? Maximum Force 0.002492 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.288352 0.001800 NO RMS Displacement 0.071768 0.001200 NO Predicted change in Energy=-5.468065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487540 1.355418 0.709013 2 6 0 -0.153252 1.343903 -0.652899 3 6 0 -0.654998 0.300977 -1.436274 4 6 0 -1.258758 0.302814 1.204543 5 1 0 -0.020584 2.095585 1.393318 6 1 0 0.617550 2.036854 -1.037425 7 6 0 1.817196 -0.778288 -0.736123 8 6 0 0.439256 -1.288527 -0.498799 9 6 0 0.215128 -1.232434 0.891171 10 6 0 1.442630 -0.659393 1.509235 11 8 0 2.383354 -0.391307 0.495335 12 8 0 1.791790 -0.403472 2.650474 13 8 0 2.524332 -0.637361 -1.721298 14 6 0 -2.018142 -0.214021 -1.138653 15 6 0 -2.284725 -0.338631 0.361789 16 1 0 -2.184602 -1.203854 -1.639183 17 1 0 -2.754279 0.505621 -1.595904 18 1 0 -3.283292 0.131874 0.582984 19 1 0 -2.390798 -1.421969 0.642795 20 1 0 -0.290469 0.165586 -2.467675 21 1 0 -0.419604 -1.902407 1.477083 22 1 0 -0.032902 -1.989754 -1.192351 23 1 0 -1.386928 0.190871 2.294574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402385 0.000000 3 C 2.396277 1.397541 0.000000 4 C 1.395816 2.399188 2.708956 0.000000 5 H 1.110931 2.183948 3.410233 2.186947 0.000000 6 H 2.176149 1.105521 2.189003 3.399096 2.513797 7 C 3.457300 2.897117 2.786893 3.794267 4.021331 8 C 3.050935 2.702685 2.145408 2.883920 3.904328 9 C 2.687731 3.026114 2.919840 2.151169 3.373933 10 C 2.902649 3.351844 3.741441 2.883779 3.121592 11 O 3.367304 3.280818 3.666327 3.774886 3.573503 12 O 3.472508 4.212930 4.815032 3.448971 3.333231 13 O 4.353039 3.498048 3.327139 4.874038 4.862758 14 C 2.867010 2.478083 1.487266 2.516813 3.966786 15 C 2.494041 2.898912 2.509609 1.474549 3.480775 16 H 3.865737 3.404440 2.155314 3.348733 4.976478 17 H 3.342590 2.890903 2.115264 3.181230 4.351612 18 H 3.054370 3.576810 3.318723 2.124686 3.893336 19 H 3.367589 3.786223 3.209995 2.138212 4.307480 20 H 3.397923 2.168104 1.102271 3.800211 4.324928 21 H 3.347830 3.891824 3.660322 2.375175 4.018727 22 H 3.874540 3.379166 2.386200 3.536057 4.834856 23 H 2.163116 3.396916 3.803560 1.103234 2.511393 6 7 8 9 10 6 H 0.000000 7 C 3.074892 0.000000 8 C 3.373436 1.488418 0.000000 9 C 3.817024 2.328295 1.409041 0.000000 10 C 3.799471 2.279489 2.331260 1.489007 0.000000 11 O 3.370962 1.409530 2.360683 2.359107 1.408839 12 O 4.575438 3.407370 3.539858 2.503635 1.220587 13 O 3.354836 1.220848 2.503210 3.537163 3.406891 14 C 3.467500 3.897467 2.757314 3.185097 4.380252 15 C 4.002991 4.269013 3.010480 2.707100 3.913144 16 H 4.326241 4.124441 2.862215 3.487436 4.833818 17 H 3.745105 4.825561 3.823778 4.245440 5.349131 18 H 4.633707 5.346346 4.128578 3.767659 4.880408 19 H 4.882290 4.474702 3.054545 2.624588 4.003425 20 H 2.524235 2.886421 2.554098 3.673137 4.415885 21 H 4.787089 3.341437 2.240223 1.093180 2.239204 22 H 4.081748 2.258021 1.093465 2.230721 3.353450 23 H 4.304394 4.515618 3.650548 2.561625 3.057140 11 12 13 14 15 11 O 0.000000 12 O 2.234887 0.000000 13 O 2.234698 4.438886 0.000000 14 C 4.698352 5.376705 4.599212 0.000000 15 C 4.670286 4.675496 5.249335 1.529026 0.000000 16 H 5.107115 5.903682 4.743597 1.121611 2.182321 17 H 5.618989 6.286885 5.402394 1.126438 2.183073 18 H 5.691421 5.506139 6.295230 2.164320 1.125805 19 H 4.886362 4.749964 5.510267 2.184392 1.124205 20 H 4.029751 5.554735 3.020746 2.212522 3.498165 21 H 3.332241 2.917862 4.527332 3.499720 2.677302 22 H 3.352851 4.540165 2.940781 2.664074 3.195664 23 H 4.217964 3.253331 5.666670 3.514173 2.195921 16 17 18 19 20 16 H 0.000000 17 H 1.802418 0.000000 18 H 2.815904 2.273124 0.000000 19 H 2.301633 2.976491 1.792917 0.000000 20 H 2.479820 2.635521 4.273715 4.075136 0.000000 21 H 3.648877 4.548907 3.624695 2.193732 4.455826 22 H 2.333905 3.714249 4.268273 3.041351 2.517595 23 H 4.249233 4.135763 2.555233 2.517415 4.886909 21 22 23 21 H 0.000000 22 H 2.698712 0.000000 23 H 2.446593 4.329799 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 -0.885439 -0.793569 1.395004 2 6 0 -0.827137 0.606040 1.461192 3 6 0 -1.272712 1.328133 0.350711 4 6 0 -1.339193 -1.376382 0.210631 5 1 0 -0.437334 -1.410863 2.202665 6 1 0 -0.286306 1.096833 2.291133 7 6 0 1.443510 1.161458 -0.250229 8 6 0 0.255508 0.691205 -1.013708 9 6 0 0.300670 -0.717111 -1.015639 10 6 0 1.499236 -1.117240 -0.227935 11 8 0 2.158650 0.043015 0.223516 12 8 0 2.011657 -2.182224 0.077136 13 8 0 1.906727 2.255192 0.031988 14 6 0 -2.433813 0.801778 -0.415288 15 6 0 -2.374926 -0.714434 -0.603848 16 1 0 -2.510819 1.307620 -1.413389 17 1 0 -3.364056 1.076640 0.157390 18 1 0 -3.379983 -1.143008 -0.332514 19 1 0 -2.224048 -0.959182 -1.690665 20 1 0 -1.098076 2.415178 0.297453 21 1 0 -0.073938 -1.380659 -1.799485 22 1 0 -0.206541 1.314749 -1.784014 23 1 0 -1.229387 -2.464432 0.064970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2621816 0.8552911 0.6486187 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 468.5431662774 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.013741 0.000006 -0.003689 Ang= -1.63 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) = -0.504541536515E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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 0.004929844 0.005445535 -0.004977506 2 6 0.001209941 0.001582257 0.008592649 3 6 0.003569578 0.003517133 -0.000422544 4 6 0.009864965 0.005787678 0.007049986 5 1 -0.002756617 -0.005514857 -0.004129030 6 1 -0.003292888 -0.002376715 0.000289445 7 6 0.000597306 0.000304166 -0.000419301 8 6 -0.001440273 0.001155323 -0.004126924 9 6 -0.003690305 0.001688255 0.004080078 10 6 0.000866840 -0.000014049 -0.000192371 11 8 -0.000040022 -0.000242222 -0.000248914 12 8 -0.000165642 0.000215584 -0.000288539 13 8 -0.000276964 0.000016880 0.000187912 14 6 -0.000662672 -0.003485251 0.004030357 15 6 -0.011007350 -0.005950440 -0.010844773 16 1 0.000355809 -0.000160751 0.000346288 17 1 -0.000267492 -0.000487374 0.000916656 18 1 0.000155278 0.001241486 0.000882187 19 1 0.000025224 -0.000117454 -0.000636655 20 1 0.000609708 -0.000729188 0.000140203 21 1 -0.000042936 -0.001231354 -0.000631582 22 1 0.001123135 -0.000553369 0.000087289 23 1 0.000335532 -0.000091272 0.000315087 ------------------------------------------------------------------- Cartesian Forces: Max 0.011007350 RMS 0.003407514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011945769 RMS 0.001495003 Search for a saddle point. Step number 30 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 21 23 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07289 0.00044 0.00198 0.00876 0.00934 Eigenvalues --- 0.01111 0.01343 0.01764 0.01913 0.02267 Eigenvalues --- 0.02290 0.02449 0.02818 0.03070 0.03924 Eigenvalues --- 0.04038 0.04185 0.04388 0.04710 0.04831 Eigenvalues --- 0.05252 0.05349 0.05804 0.06153 0.06675 Eigenvalues --- 0.07165 0.07310 0.07588 0.08708 0.09980 Eigenvalues --- 0.10624 0.11133 0.11812 0.12312 0.13041 Eigenvalues --- 0.14104 0.15629 0.16369 0.22320 0.23630 Eigenvalues --- 0.26509 0.28243 0.29006 0.33925 0.35182 Eigenvalues --- 0.37076 0.38788 0.39283 0.39527 0.40125 Eigenvalues --- 0.41100 0.41185 0.42384 0.42930 0.43733 Eigenvalues --- 0.44881 0.45212 0.56363 0.65393 0.71605 Eigenvalues --- 0.78174 1.40087 1.40952 Eigenvectors required to have negative eigenvalues: R9 R6 D68 D66 R1 1 0.50895 0.49239 0.19755 -0.18638 0.18609 D9 D74 D75 D55 D6 1 0.15554 0.14862 0.14362 -0.13768 0.13253 RFO step: Lambda0=2.210607054D-04 Lambda=-1.82575006D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02553383 RMS(Int)= 0.00051356 Iteration 2 RMS(Cart)= 0.00065143 RMS(Int)= 0.00018116 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00018116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65012 -0.00720 0.00000 -0.01242 -0.01232 2.63780 R2 2.63771 0.00078 0.00000 -0.00655 -0.00637 2.63134 R3 2.09936 -0.00738 0.00000 -0.02667 -0.02667 2.07269 R4 2.64097 0.00050 0.00000 -0.00795 -0.00804 2.63293 R5 2.08913 -0.00389 0.00000 -0.01122 -0.01122 2.07791 R6 4.05423 -0.00221 0.00000 0.03538 0.03531 4.08955 R7 2.81053 0.00351 0.00000 0.00731 0.00721 2.81773 R8 2.08299 0.00016 0.00000 -0.00002 -0.00002 2.08297 R9 4.06512 -0.00161 0.00000 0.01977 0.01973 4.08485 R10 2.78649 0.01195 0.00000 0.04062 0.04080 2.82729 R11 2.08481 0.00028 0.00000 -0.00180 -0.00180 2.08301 R12 2.81270 0.00024 0.00000 -0.00024 -0.00026 2.81244 R13 2.66363 -0.00033 0.00000 -0.00084 -0.00077 2.66285 R14 2.30707 -0.00031 0.00000 -0.00038 -0.00038 2.30669 R15 2.66270 0.00264 0.00000 -0.00008 -0.00035 2.66235 R16 2.06635 -0.00019 0.00000 -0.00165 -0.00165 2.06470 R17 2.81382 0.00056 0.00000 0.00300 0.00297 2.81679 R18 2.06581 0.00044 0.00000 0.00033 0.00033 2.06614 R19 2.66232 0.00010 0.00000 -0.00007 0.00000 2.66231 R20 2.30658 -0.00027 0.00000 -0.00022 -0.00022 2.30636 R21 2.88944 -0.00451 0.00000 -0.01336 -0.01328 2.87616 R22 2.11954 -0.00007 0.00000 0.00040 0.00040 2.11994 R23 2.12866 -0.00051 0.00000 -0.00022 -0.00022 2.12844 R24 2.12746 0.00055 0.00000 -0.00066 -0.00066 2.12681 R25 2.12444 -0.00005 0.00000 -0.00250 -0.00250 2.12194 A1 2.06040 0.00067 0.00000 0.00471 0.00460 2.06500 A2 2.09841 0.00008 0.00000 0.00367 0.00368 2.10209 A3 2.11297 -0.00078 0.00000 -0.01007 -0.01003 2.10294 A4 2.05433 0.00140 0.00000 0.00914 0.00876 2.06309 A5 2.09305 0.00033 0.00000 0.00805 0.00824 2.10129 A6 2.12130 -0.00169 0.00000 -0.01584 -0.01569 2.10560 A7 1.69596 0.00008 0.00000 -0.00157 -0.00124 1.69473 A8 2.06610 0.00024 0.00000 0.01766 0.01696 2.08306 A9 2.09143 0.00029 0.00000 0.00350 0.00342 2.09485 A10 1.69460 0.00003 0.00000 -0.03370 -0.03363 1.66097 A11 1.72055 -0.00054 0.00000 -0.00663 -0.00686 1.71369 A12 2.03512 -0.00034 0.00000 -0.00258 -0.00281 2.03232 A13 1.67892 -0.00007 0.00000 0.00058 0.00077 1.67969 A14 2.10550 -0.00038 0.00000 -0.00185 -0.00213 2.10336 A15 2.08457 0.00048 0.00000 0.00836 0.00840 2.09297 A16 1.65389 -0.00018 0.00000 -0.01014 -0.01023 1.64366 A17 1.72249 -0.00013 0.00000 0.00143 0.00132 1.72382 A18 2.02608 0.00003 0.00000 -0.00349 -0.00329 2.02279 A19 1.90357 0.00014 0.00000 -0.00132 -0.00139 1.90217 A20 2.35246 -0.00017 0.00000 -0.00027 -0.00023 2.35223 A21 2.02714 0.00003 0.00000 0.00156 0.00159 2.02873 A22 1.71988 0.00002 0.00000 -0.00432 -0.00431 1.71557 A23 1.89698 -0.00081 0.00000 -0.01047 -0.01055 1.88643 A24 1.54852 0.00063 0.00000 0.00164 0.00174 1.55026 A25 1.86596 -0.00006 0.00000 0.00372 0.00376 1.86973 A26 2.11584 -0.00052 0.00000 -0.00615 -0.00615 2.10969 A27 2.19264 0.00059 0.00000 0.00814 0.00802 2.20065 A28 1.85574 0.00000 0.00000 0.01077 0.01055 1.86629 A29 1.80257 -0.00018 0.00000 -0.02193 -0.02174 1.78083 A30 1.53228 0.00061 0.00000 0.00966 0.00972 1.54200 A31 1.86885 -0.00085 0.00000 -0.00413 -0.00403 1.86481 A32 2.21015 0.00018 0.00000 -0.00401 -0.00418 2.20597 A33 2.08523 0.00046 0.00000 0.00798 0.00807 2.09330 A34 1.90177 0.00037 0.00000 0.00182 0.00173 1.90350 A35 2.35267 -0.00016 0.00000 -0.00137 -0.00133 2.35134 A36 2.02860 -0.00021 0.00000 -0.00037 -0.00032 2.02827 A37 1.88421 0.00040 0.00000 0.00011 0.00011 1.88432 A38 1.96534 0.00137 0.00000 0.01419 0.01321 1.97855 A39 1.93084 -0.00004 0.00000 -0.00292 -0.00272 1.92812 A40 1.87184 -0.00028 0.00000 -0.00212 -0.00173 1.87011 A41 1.91784 -0.00022 0.00000 0.00041 0.00087 1.91871 A42 1.91396 -0.00129 0.00000 -0.00988 -0.00979 1.90417 A43 1.86050 0.00039 0.00000 -0.00070 -0.00087 1.85963 A44 1.98678 -0.00269 0.00000 -0.00474 -0.00549 1.98129 A45 1.89975 0.00024 0.00000 -0.02069 -0.02048 1.87927 A46 1.91983 0.00092 0.00000 -0.00302 -0.00273 1.91710 A47 1.88955 0.00130 0.00000 0.01740 0.01746 1.90702 A48 1.91800 0.00052 0.00000 -0.00064 -0.00040 1.91761 A49 1.84412 -0.00010 0.00000 0.01316 0.01293 1.85705 D1 0.03841 -0.00012 0.00000 -0.00974 -0.00979 0.02863 D2 -2.92382 -0.00025 0.00000 -0.01633 -0.01640 -2.94021 D3 3.02004 -0.00032 0.00000 -0.02247 -0.02255 2.99749 D4 0.05781 -0.00045 0.00000 -0.02906 -0.02915 0.02866 D5 1.14624 -0.00006 0.00000 0.00075 0.00073 1.14697 D6 -0.58659 0.00027 0.00000 0.01274 0.01276 -0.57383 D7 2.95507 -0.00014 0.00000 0.00486 0.00488 2.95995 D8 -1.83399 0.00006 0.00000 0.01226 0.01218 -1.82181 D9 2.71637 0.00039 0.00000 0.02425 0.02421 2.74058 D10 -0.02516 -0.00002 0.00000 0.01637 0.01632 -0.00883 D11 -1.15510 -0.00033 0.00000 0.00274 0.00282 -1.15229 D12 0.62669 -0.00019 0.00000 -0.03303 -0.03312 0.59356 D13 -2.97392 0.00018 0.00000 0.01061 0.01079 -2.96313 D14 1.80406 0.00003 0.00000 0.01209 0.01205 1.81611 D15 -2.69734 0.00017 0.00000 -0.02368 -0.02389 -2.72123 D16 -0.01476 0.00054 0.00000 0.01996 0.02002 0.00526 D17 -1.01539 -0.00044 0.00000 0.00990 0.00990 -1.00548 D18 0.92512 -0.00073 0.00000 0.00910 0.00920 0.93432 D19 -3.13427 -0.00002 0.00000 0.01615 0.01613 -3.11814 D20 -3.10793 -0.00071 0.00000 -0.00065 -0.00030 -3.10823 D21 -1.16743 -0.00100 0.00000 -0.00146 -0.00100 -1.16843 D22 1.05637 -0.00029 0.00000 0.00559 0.00593 1.06230 D23 1.10931 -0.00025 0.00000 0.01154 0.01151 1.12082 D24 3.04982 -0.00054 0.00000 0.01073 0.01080 3.06062 D25 -1.00957 0.00017 0.00000 0.01778 0.01773 -0.99184 D26 -0.72241 0.00088 0.00000 0.07661 0.07702 -0.64540 D27 -2.87607 0.00020 0.00000 0.06796 0.06826 -2.80780 D28 1.38462 -0.00008 0.00000 0.07155 0.07171 1.45633 D29 1.06017 0.00105 0.00000 0.05956 0.05969 1.11986 D30 -1.09348 0.00037 0.00000 0.05091 0.05094 -1.04254 D31 -3.11598 0.00009 0.00000 0.05450 0.05438 -3.06160 D32 2.86353 0.00036 0.00000 0.03300 0.03325 2.89678 D33 0.70988 -0.00032 0.00000 0.02435 0.02450 0.73438 D34 -1.31261 -0.00060 0.00000 0.02793 0.02794 -1.28467 D35 -1.09335 0.00123 0.00000 0.02159 0.02160 -1.07175 D36 0.87106 0.00022 0.00000 0.01197 0.01197 0.88304 D37 2.96182 0.00083 0.00000 0.02063 0.02063 2.98245 D38 1.02827 0.00080 0.00000 0.01799 0.01775 1.04602 D39 2.99269 -0.00021 0.00000 0.00837 0.00813 3.00081 D40 -1.19975 0.00040 0.00000 0.01703 0.01678 -1.18296 D41 3.07605 0.00077 0.00000 0.01248 0.01242 3.08847 D42 -1.24272 -0.00024 0.00000 0.00286 0.00279 -1.23993 D43 0.84803 0.00037 0.00000 0.01152 0.01145 0.85948 D44 0.44000 -0.00022 0.00000 0.03096 0.03091 0.47091 D45 -1.66925 -0.00027 0.00000 0.02673 0.02682 -1.64243 D46 2.60113 -0.00079 0.00000 0.02430 0.02430 2.62542 D47 -1.30689 0.00004 0.00000 0.03687 0.03667 -1.27022 D48 2.86704 -0.00001 0.00000 0.03264 0.03259 2.89963 D49 0.85424 -0.00052 0.00000 0.03021 0.03006 0.88430 D50 -3.08887 0.00027 0.00000 0.04118 0.04105 -3.04781 D51 1.08507 0.00022 0.00000 0.03694 0.03697 1.12203 D52 -0.92774 -0.00030 0.00000 0.03451 0.03445 -0.89330 D53 1.93703 -0.00063 0.00000 -0.00535 -0.00541 1.93162 D54 -0.02826 0.00026 0.00000 0.00662 0.00664 -0.02162 D55 -2.71058 0.00003 0.00000 -0.00724 -0.00715 -2.71773 D56 -1.21065 -0.00054 0.00000 -0.01137 -0.01144 -1.22209 D57 3.10725 0.00034 0.00000 0.00060 0.00061 3.10786 D58 0.42492 0.00012 0.00000 -0.01326 -0.01318 0.41175 D59 0.02303 -0.00022 0.00000 -0.00548 -0.00546 0.01757 D60 -3.11375 -0.00029 0.00000 -0.00071 -0.00069 -3.11444 D61 0.09891 -0.00042 0.00000 -0.01934 -0.01923 0.07968 D62 -1.81920 0.00014 0.00000 0.00249 0.00248 -1.81671 D63 1.83829 0.00047 0.00000 0.00034 0.00027 1.83856 D64 1.93972 -0.00075 0.00000 -0.02690 -0.02679 1.91292 D65 0.02161 -0.00019 0.00000 -0.00507 -0.00508 0.01653 D66 -2.60409 0.00013 0.00000 -0.00722 -0.00730 -2.61139 D67 -1.68704 -0.00090 0.00000 -0.01716 -0.01696 -1.70401 D68 2.67803 -0.00034 0.00000 0.00467 0.00475 2.68278 D69 0.05233 -0.00002 0.00000 0.00252 0.00253 0.05487 D70 -1.96309 0.00045 0.00000 0.00087 0.00086 -1.96223 D71 1.19775 0.00029 0.00000 -0.00491 -0.00491 1.19284 D72 -0.00827 0.00005 0.00000 0.00193 0.00194 -0.00633 D73 -3.13062 -0.00011 0.00000 -0.00385 -0.00383 -3.13445 D74 2.66125 -0.00030 0.00000 0.00004 0.00001 2.66126 D75 -0.46110 -0.00046 0.00000 -0.00574 -0.00576 -0.46686 D76 -0.00950 0.00011 0.00000 0.00227 0.00226 -0.00724 D77 3.11687 0.00024 0.00000 0.00682 0.00681 3.12368 D78 0.18964 -0.00082 0.00000 -0.07220 -0.07210 0.11754 D79 2.30459 -0.00134 0.00000 -0.08918 -0.08935 2.21523 D80 -1.97247 -0.00047 0.00000 -0.06426 -0.06423 -2.03670 D81 2.35051 -0.00006 0.00000 -0.06555 -0.06545 2.28507 D82 -1.81773 -0.00058 0.00000 -0.08254 -0.08270 -1.90042 D83 0.18840 0.00029 0.00000 -0.05761 -0.05757 0.13083 D84 -1.89308 -0.00048 0.00000 -0.07196 -0.07169 -1.96477 D85 0.22187 -0.00100 0.00000 -0.08895 -0.08895 0.13292 D86 2.22800 -0.00013 0.00000 -0.06402 -0.06382 2.16418 Item Value Threshold Converged? Maximum Force 0.011946 0.000450 NO RMS Force 0.001495 0.000300 NO Maximum Displacement 0.138452 0.001800 NO RMS Displacement 0.025476 0.001200 NO Predicted change in Energy=-8.950970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473209 1.359747 0.713189 2 6 0 -0.155138 1.353599 -0.645940 3 6 0 -0.661261 0.323648 -1.436061 4 6 0 -1.249996 0.318473 1.214442 5 1 0 0.010816 2.070571 1.393968 6 1 0 0.603663 2.043352 -1.042862 7 6 0 1.817925 -0.768979 -0.737913 8 6 0 0.442910 -1.291004 -0.510314 9 6 0 0.205597 -1.243688 0.877605 10 6 0 1.429159 -0.669052 1.505711 11 8 0 2.375389 -0.390707 0.499733 12 8 0 1.768335 -0.414461 2.650129 13 8 0 2.528996 -0.618530 -1.718587 14 6 0 -2.006903 -0.240023 -1.128095 15 6 0 -2.298927 -0.324645 0.363226 16 1 0 -2.125919 -1.251191 -1.599117 17 1 0 -2.768024 0.432355 -1.615129 18 1 0 -3.276800 0.188684 0.579823 19 1 0 -2.430318 -1.397891 0.666116 20 1 0 -0.297908 0.190749 -2.468192 21 1 0 -0.434980 -1.920342 1.449636 22 1 0 -0.018622 -1.982827 -1.218919 23 1 0 -1.374421 0.200245 2.303279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395865 0.000000 3 C 2.393353 1.393288 0.000000 4 C 1.392445 2.393997 2.715106 0.000000 5 H 1.096819 2.168597 3.393006 2.166038 0.000000 6 H 2.170411 1.099584 2.170719 3.392150 2.508057 7 C 3.447675 2.899444 2.797786 3.795574 3.984169 8 C 3.059856 2.714772 2.164094 2.903641 3.887568 9 C 2.695493 3.032692 2.925924 2.161610 3.359893 10 C 2.891906 3.351226 3.742904 2.870177 3.087024 11 O 3.350248 3.280052 3.671354 3.762601 3.528279 12 O 3.453125 4.205931 4.810893 3.421800 3.292749 13 O 4.340547 3.499206 3.338451 4.874568 4.822913 14 C 2.881286 2.490209 1.491081 2.524343 3.971252 15 C 2.508564 2.903575 2.517869 1.496137 3.483446 16 H 3.859432 3.402567 2.156834 3.338743 4.955633 17 H 3.398131 2.935164 2.117152 3.213075 4.411390 18 H 3.041266 3.550253 3.305004 2.127798 3.874629 19 H 3.381872 3.803766 3.242284 2.154003 4.303386 20 H 3.393887 2.166381 1.102263 3.805861 4.306428 21 H 3.361964 3.897235 3.662505 2.394131 4.016120 22 H 3.887479 3.388021 2.404156 3.568405 4.822663 23 H 2.164489 3.393342 3.808738 1.102282 2.498769 6 7 8 9 10 6 H 0.000000 7 C 3.078414 0.000000 8 C 3.380441 1.488280 0.000000 9 C 3.827699 2.331276 1.408856 0.000000 10 C 3.812323 2.279248 2.328919 1.490579 0.000000 11 O 3.382788 1.409121 2.359068 2.361855 1.408836 12 O 4.586447 3.406901 3.537440 2.504318 1.220472 13 O 3.353971 1.220647 2.502778 3.539663 3.407094 14 C 3.469312 3.880895 2.736385 3.150450 4.350577 15 C 4.001190 4.284671 3.035555 2.716959 3.914398 16 H 4.314401 4.065478 2.790334 3.401497 4.755778 17 H 3.780354 4.821165 3.807976 4.226732 5.345005 18 H 4.596836 5.348810 4.148991 3.777229 4.872272 19 H 4.895692 4.518229 3.106582 2.648878 4.016427 20 H 2.505301 2.896842 2.564701 3.674981 4.417457 21 H 4.796061 3.344636 2.237892 1.093353 2.245860 22 H 4.077788 2.253376 1.092590 2.234282 3.353458 23 H 4.301921 4.514345 3.666446 2.571759 3.041686 11 12 13 14 15 11 O 0.000000 12 O 2.234566 0.000000 13 O 2.235272 4.439137 0.000000 14 C 4.677288 5.343953 4.589807 0.000000 15 C 4.676776 4.666970 5.265848 1.521998 0.000000 16 H 5.040574 5.824211 4.699231 1.121823 2.176973 17 H 5.621812 6.283954 5.401248 1.126321 2.169560 18 H 5.682372 5.486651 6.296154 2.171039 1.125458 19 H 4.912934 4.746802 5.557788 2.176955 1.122882 20 H 4.036482 5.552734 3.034505 2.214066 3.505230 21 H 3.337705 2.926339 4.529626 3.455302 2.683437 22 H 3.349612 4.541203 2.932803 2.645539 3.233039 23 H 4.202746 3.221037 5.664138 3.516845 2.212245 16 17 18 19 20 16 H 0.000000 17 H 1.801911 0.000000 18 H 2.854040 2.266284 0.000000 19 H 2.290298 2.944135 1.800333 0.000000 20 H 2.485178 2.624416 4.261948 4.110333 0.000000 21 H 3.549920 4.513431 3.644243 2.206407 4.452513 22 H 2.262862 3.680937 4.308904 3.116373 2.522522 23 H 4.230853 4.165324 2.566999 2.519774 4.891412 21 22 23 21 H 0.000000 22 H 2.701563 0.000000 23 H 2.471466 4.360031 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 -0.874545 -0.782535 1.403418 2 6 0 -0.822393 0.610924 1.466582 3 6 0 -1.270837 1.337293 0.365429 4 6 0 -1.338956 -1.373644 0.231319 5 1 0 -0.409552 -1.392150 2.187741 6 1 0 -0.291305 1.111058 2.289320 7 6 0 1.452868 1.152884 -0.246964 8 6 0 0.264606 0.698826 -1.019518 9 6 0 0.288255 -0.709810 -1.027279 10 6 0 1.481845 -1.126159 -0.237456 11 8 0 2.154474 0.023853 0.220648 12 8 0 1.977931 -2.198514 0.068331 13 8 0 1.926786 2.240245 0.041181 14 6 0 -2.408001 0.811453 -0.443071 15 6 0 -2.393507 -0.703229 -0.591415 16 1 0 -2.426298 1.294732 -1.455294 17 1 0 -3.357247 1.121706 0.077768 18 1 0 -3.390293 -1.117118 -0.272400 19 1 0 -2.266672 -0.979665 -1.672322 20 1 0 -1.090214 2.423258 0.310328 21 1 0 -0.098192 -1.360758 -1.816168 22 1 0 -0.187404 1.339099 -1.780761 23 1 0 -1.232366 -2.460858 0.084247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577847 0.8572583 0.6506366 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 468.5870341309 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000122 -0.000502 0.003854 Ang= 0.45 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) = -0.512095085034E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 -0.001310848 -0.001773369 0.000110599 2 6 0.000161608 -0.000723932 -0.001717359 3 6 -0.000911219 0.000143364 -0.000126406 4 6 -0.002939797 -0.002172246 -0.001975977 5 1 0.001323598 0.001886698 0.001542338 6 1 0.000242924 0.000855997 -0.000245933 7 6 -0.000042717 -0.000110748 0.000220293 8 6 -0.000178028 0.000243412 0.000242851 9 6 0.000669551 -0.000264650 -0.000129832 10 6 -0.000126806 -0.000032525 0.000008419 11 8 -0.000032840 -0.000069217 0.000083286 12 8 -0.000003329 0.000022221 -0.000043925 13 8 -0.000069608 0.000196349 -0.000004112 14 6 0.000418959 0.000359783 0.000139616 15 6 0.002352741 0.001773041 0.002434159 16 1 0.000400549 -0.000063663 -0.000028300 17 1 -0.000217019 -0.000194119 -0.000148253 18 1 0.000171932 0.000264802 -0.000183543 19 1 -0.000187463 0.000234657 0.000160238 20 1 0.000151516 -0.000304892 0.000123980 21 1 -0.000349373 0.000206669 -0.000384531 22 1 0.000262428 -0.000227579 -0.000015170 23 1 0.000213241 -0.000250053 -0.000062436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002939797 RMS 0.000868116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003499687 RMS 0.000412121 Search for a saddle point. Step number 31 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 21 23 24 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07434 -0.00275 0.00229 0.00888 0.00936 Eigenvalues --- 0.01222 0.01342 0.01774 0.01899 0.02270 Eigenvalues --- 0.02286 0.02461 0.02820 0.03091 0.03937 Eigenvalues --- 0.04042 0.04197 0.04378 0.04714 0.04838 Eigenvalues --- 0.05264 0.05355 0.05816 0.06166 0.06674 Eigenvalues --- 0.07167 0.07325 0.07748 0.08718 0.10026 Eigenvalues --- 0.10621 0.11145 0.11832 0.12353 0.13036 Eigenvalues --- 0.14161 0.15643 0.16391 0.22348 0.23704 Eigenvalues --- 0.26736 0.28298 0.29303 0.34221 0.35190 Eigenvalues --- 0.37096 0.38835 0.39287 0.39534 0.40165 Eigenvalues --- 0.41103 0.41194 0.42427 0.42931 0.43779 Eigenvalues --- 0.44941 0.45218 0.56375 0.65459 0.71685 Eigenvalues --- 0.78181 1.40088 1.40953 Eigenvectors required to have negative eigenvalues: R9 R6 D68 R1 D66 1 -0.50713 -0.49429 -0.19905 -0.18763 0.18210 D9 D74 D75 D55 D6 1 -0.15727 -0.14659 -0.14138 0.13762 -0.13319 RFO step: Lambda0=3.291094405D-06 Lambda=-3.09213369D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05705070 RMS(Int)= 0.00261510 Iteration 2 RMS(Cart)= 0.00309000 RMS(Int)= 0.00068314 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00068313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63780 0.00141 0.00000 0.00617 0.00611 2.64391 R2 2.63134 0.00032 0.00000 0.00018 -0.00002 2.63132 R3 2.07269 0.00276 0.00000 0.04966 0.04966 2.12234 R4 2.63293 -0.00035 0.00000 -0.00773 -0.00759 2.62534 R5 2.07791 0.00079 0.00000 0.01071 0.01071 2.08862 R6 4.08955 0.00015 0.00000 0.02071 0.02058 4.11012 R7 2.81773 -0.00066 0.00000 -0.00511 -0.00491 2.81282 R8 2.08297 -0.00003 0.00000 -0.00048 -0.00048 2.08250 R9 4.08485 0.00003 0.00000 -0.01065 -0.01059 4.07426 R10 2.82729 -0.00350 0.00000 -0.03869 -0.03875 2.78854 R11 2.08301 -0.00006 0.00000 0.00054 0.00054 2.08355 R12 2.81244 -0.00012 0.00000 0.00128 0.00117 2.81362 R13 2.66285 0.00004 0.00000 0.00015 0.00045 2.66330 R14 2.30669 -0.00001 0.00000 -0.00045 -0.00045 2.30624 R15 2.66235 -0.00041 0.00000 -0.00838 -0.00884 2.65352 R16 2.06470 0.00004 0.00000 0.00108 0.00108 2.06577 R17 2.81679 -0.00016 0.00000 0.00262 0.00251 2.81929 R18 2.06614 -0.00012 0.00000 -0.00194 -0.00194 2.06420 R19 2.66231 -0.00006 0.00000 -0.00297 -0.00267 2.65964 R20 2.30636 -0.00004 0.00000 -0.00019 -0.00019 2.30616 R21 2.87616 0.00049 0.00000 -0.00180 -0.00166 2.87450 R22 2.11994 0.00003 0.00000 0.00261 0.00261 2.12255 R23 2.12844 0.00009 0.00000 -0.00180 -0.00180 2.12664 R24 2.12681 -0.00006 0.00000 0.00170 0.00170 2.12851 R25 2.12194 -0.00016 0.00000 -0.00091 -0.00091 2.12103 A1 2.06500 -0.00012 0.00000 -0.00060 -0.00164 2.06336 A2 2.10209 -0.00019 0.00000 -0.01816 -0.01769 2.08440 A3 2.10294 0.00032 0.00000 0.02097 0.02146 2.12440 A4 2.06309 -0.00041 0.00000 -0.00064 -0.00133 2.06176 A5 2.10129 0.00003 0.00000 -0.00838 -0.00806 2.09323 A6 2.10560 0.00038 0.00000 0.01181 0.01207 2.11768 A7 1.69473 0.00020 0.00000 0.00265 0.00346 1.69818 A8 2.08306 -0.00017 0.00000 0.01284 0.01148 2.09453 A9 2.09485 -0.00009 0.00000 0.00388 0.00364 2.09849 A10 1.66097 -0.00026 0.00000 -0.03403 -0.03471 1.62626 A11 1.71369 -0.00006 0.00000 -0.01849 -0.01841 1.69528 A12 2.03232 0.00030 0.00000 0.00315 0.00334 2.03565 A13 1.67969 -0.00004 0.00000 -0.01139 -0.01055 1.66914 A14 2.10336 0.00010 0.00000 -0.01440 -0.01557 2.08780 A15 2.09297 -0.00004 0.00000 0.00594 0.00578 2.09875 A16 1.64366 0.00012 0.00000 0.04934 0.04858 1.69225 A17 1.72382 -0.00005 0.00000 -0.02329 -0.02342 1.70040 A18 2.02279 -0.00007 0.00000 0.00305 0.00433 2.02712 A19 1.90217 -0.00008 0.00000 0.00010 -0.00018 1.90199 A20 2.35223 0.00006 0.00000 0.00137 0.00152 2.35375 A21 2.02873 0.00002 0.00000 -0.00147 -0.00133 2.02740 A22 1.71557 -0.00009 0.00000 -0.00057 -0.00015 1.71542 A23 1.88643 0.00007 0.00000 -0.00565 -0.00602 1.88041 A24 1.55026 0.00007 0.00000 0.01165 0.01167 1.56193 A25 1.86973 0.00006 0.00000 0.00101 0.00117 1.87090 A26 2.10969 0.00009 0.00000 -0.01607 -0.01591 2.09378 A27 2.20065 -0.00018 0.00000 0.01101 0.01066 2.21131 A28 1.86629 0.00006 0.00000 0.00691 0.00662 1.87290 A29 1.78083 -0.00003 0.00000 -0.00321 -0.00301 1.77782 A30 1.54200 -0.00012 0.00000 -0.01604 -0.01588 1.52612 A31 1.86481 0.00010 0.00000 -0.00010 0.00018 1.86499 A32 2.20597 -0.00019 0.00000 -0.00894 -0.00944 2.19653 A33 2.09330 0.00014 0.00000 0.01649 0.01661 2.10991 A34 1.90350 -0.00006 0.00000 0.00096 0.00062 1.90413 A35 2.35134 0.00005 0.00000 -0.00182 -0.00171 2.34963 A36 2.02827 0.00001 0.00000 0.00104 0.00115 2.02942 A37 1.88432 -0.00003 0.00000 -0.00174 -0.00160 1.88272 A38 1.97855 -0.00004 0.00000 0.00751 0.00345 1.98200 A39 1.92812 -0.00016 0.00000 -0.02194 -0.02044 1.90767 A40 1.87011 0.00007 0.00000 0.01538 0.01625 1.88636 A41 1.91871 0.00009 0.00000 -0.00564 -0.00476 1.91395 A42 1.90417 0.00005 0.00000 0.00238 0.00360 1.90776 A43 1.85963 -0.00001 0.00000 0.00297 0.00249 1.86213 A44 1.98129 0.00057 0.00000 0.00929 0.00505 1.98633 A45 1.87927 -0.00007 0.00000 -0.00441 -0.00290 1.87637 A46 1.91710 -0.00034 0.00000 -0.00889 -0.00781 1.90929 A47 1.90702 -0.00017 0.00000 -0.00368 -0.00264 1.90438 A48 1.91761 -0.00013 0.00000 -0.00736 -0.00588 1.91173 A49 1.85705 0.00011 0.00000 0.01569 0.01506 1.87211 D1 0.02863 -0.00021 0.00000 -0.04415 -0.04413 -0.01550 D2 -2.94021 -0.00027 0.00000 -0.06348 -0.06364 -3.00385 D3 2.99749 -0.00007 0.00000 -0.02762 -0.02759 2.96990 D4 0.02866 -0.00013 0.00000 -0.04695 -0.04710 -0.01844 D5 1.14697 0.00011 0.00000 0.03241 0.03236 1.17933 D6 -0.57383 -0.00003 0.00000 -0.01585 -0.01506 -0.58889 D7 2.95995 0.00000 0.00000 -0.00066 -0.00042 2.95953 D8 -1.82181 0.00002 0.00000 0.01989 0.01950 -1.80231 D9 2.74058 -0.00011 0.00000 -0.02837 -0.02792 2.71266 D10 -0.00883 -0.00008 0.00000 -0.01318 -0.01328 -0.02211 D11 -1.15229 0.00018 0.00000 0.02690 0.02681 -1.12547 D12 0.59356 -0.00005 0.00000 -0.00841 -0.00929 0.58428 D13 -2.96313 0.00015 0.00000 0.04613 0.04553 -2.91760 D14 1.81611 0.00020 0.00000 0.04420 0.04451 1.86062 D15 -2.72123 -0.00002 0.00000 0.00888 0.00841 -2.71282 D16 0.00526 0.00018 0.00000 0.06342 0.06323 0.06849 D17 -1.00548 0.00025 0.00000 0.00620 0.00622 -0.99926 D18 0.93432 0.00030 0.00000 0.00548 0.00574 0.94006 D19 -3.11814 0.00015 0.00000 0.02067 0.02047 -3.09767 D20 -3.10823 0.00044 0.00000 -0.00068 0.00055 -3.10768 D21 -1.16843 0.00049 0.00000 -0.00141 0.00007 -1.16835 D22 1.06230 0.00034 0.00000 0.01379 0.01480 1.07710 D23 1.12082 0.00019 0.00000 0.00652 0.00654 1.12736 D24 3.06062 0.00024 0.00000 0.00579 0.00606 3.06668 D25 -0.99184 0.00009 0.00000 0.02099 0.02079 -0.97105 D26 -0.64540 -0.00001 0.00000 0.11888 0.11863 -0.52676 D27 -2.80780 0.00001 0.00000 0.13767 0.13786 -2.66995 D28 1.45633 0.00007 0.00000 0.13693 0.13665 1.59298 D29 1.11986 0.00003 0.00000 0.10447 0.10414 1.22400 D30 -1.04254 0.00006 0.00000 0.12326 0.12336 -0.91918 D31 -3.06160 0.00011 0.00000 0.12252 0.12216 -2.93944 D32 2.89678 -0.00012 0.00000 0.06618 0.06575 2.96254 D33 0.73438 -0.00009 0.00000 0.08498 0.08498 0.81935 D34 -1.28467 -0.00004 0.00000 0.08424 0.08377 -1.20090 D35 -1.07175 -0.00016 0.00000 -0.00094 -0.00119 -1.07295 D36 0.88304 -0.00004 0.00000 0.00005 0.00008 0.88312 D37 2.98245 0.00008 0.00000 0.01300 0.01330 2.99575 D38 1.04602 -0.00005 0.00000 -0.00882 -0.01019 1.03583 D39 3.00081 0.00008 0.00000 -0.00782 -0.00892 2.99189 D40 -1.18296 0.00019 0.00000 0.00512 0.00430 -1.17866 D41 3.08847 -0.00010 0.00000 0.00094 0.00019 3.08866 D42 -1.23993 0.00002 0.00000 0.00193 0.00146 -1.23846 D43 0.85948 0.00014 0.00000 0.01488 0.01468 0.87417 D44 0.47091 0.00024 0.00000 0.12689 0.12654 0.59745 D45 -1.64243 0.00013 0.00000 0.12873 0.12871 -1.51372 D46 2.62542 0.00022 0.00000 0.11721 0.11657 2.74199 D47 -1.27022 0.00020 0.00000 0.11267 0.11265 -1.15756 D48 2.89963 0.00009 0.00000 0.11450 0.11482 3.01445 D49 0.88430 0.00018 0.00000 0.10299 0.10268 0.98698 D50 -3.04781 0.00021 0.00000 0.11311 0.11304 -2.93478 D51 1.12203 0.00011 0.00000 0.11495 0.11521 1.23724 D52 -0.89330 0.00019 0.00000 0.10343 0.10306 -0.79023 D53 1.93162 0.00005 0.00000 0.00454 0.00440 1.93601 D54 -0.02162 -0.00001 0.00000 0.01060 0.01064 -0.01097 D55 -2.71773 0.00010 0.00000 0.01499 0.01505 -2.70268 D56 -1.22209 0.00011 0.00000 0.00510 0.00495 -1.21714 D57 3.10786 0.00005 0.00000 0.01115 0.01120 3.11906 D58 0.41175 0.00016 0.00000 0.01554 0.01561 0.42736 D59 0.01757 0.00001 0.00000 -0.00897 -0.00900 0.00857 D60 -3.11444 -0.00003 0.00000 -0.00942 -0.00946 -3.12390 D61 0.07968 0.00009 0.00000 -0.00606 -0.00623 0.07345 D62 -1.81671 0.00005 0.00000 -0.00531 -0.00571 -1.82243 D63 1.83856 -0.00011 0.00000 -0.02568 -0.02604 1.81252 D64 1.91292 0.00004 0.00000 -0.00857 -0.00835 1.90457 D65 0.01653 0.00000 0.00000 -0.00782 -0.00784 0.00869 D66 -2.61139 -0.00016 0.00000 -0.02819 -0.02816 -2.63955 D67 -1.70401 0.00002 0.00000 -0.02237 -0.02216 -1.72617 D68 2.68278 -0.00002 0.00000 -0.02163 -0.02164 2.66114 D69 0.05487 -0.00018 0.00000 -0.04200 -0.04197 0.01290 D70 -1.96223 -0.00008 0.00000 -0.00366 -0.00352 -1.96574 D71 1.19284 -0.00009 0.00000 -0.02268 -0.02256 1.17028 D72 -0.00633 0.00001 0.00000 0.00260 0.00260 -0.00373 D73 -3.13445 0.00000 0.00000 -0.01642 -0.01644 3.13229 D74 2.66126 0.00004 0.00000 0.01287 0.01286 2.67412 D75 -0.46686 0.00003 0.00000 -0.00615 -0.00618 -0.47304 D76 -0.00724 -0.00001 0.00000 0.00406 0.00409 -0.00315 D77 3.12368 -0.00001 0.00000 0.01909 0.01917 -3.14033 D78 0.11754 -0.00016 0.00000 -0.16651 -0.16692 -0.04938 D79 2.21523 0.00001 0.00000 -0.16861 -0.16917 2.04606 D80 -2.03670 -0.00003 0.00000 -0.15600 -0.15589 -2.19259 D81 2.28507 -0.00033 0.00000 -0.19414 -0.19473 2.09034 D82 -1.90042 -0.00016 0.00000 -0.19625 -0.19698 -2.09740 D83 0.13083 -0.00019 0.00000 -0.18363 -0.18370 -0.05287 D84 -1.96477 -0.00026 0.00000 -0.19238 -0.19236 -2.15713 D85 0.13292 -0.00009 0.00000 -0.19449 -0.19460 -0.06168 D86 2.16418 -0.00013 0.00000 -0.18187 -0.18132 1.98285 Item Value Threshold Converged? Maximum Force 0.003500 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.316864 0.001800 NO RMS Displacement 0.056943 0.001200 NO Predicted change in Energy=-1.618957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461857 1.334754 0.730288 2 6 0 -0.174115 1.362454 -0.638622 3 6 0 -0.673882 0.338762 -1.433833 4 6 0 -1.248370 0.293844 1.216892 5 1 0 0.062557 2.050334 1.418968 6 1 0 0.550927 2.096446 -1.035043 7 6 0 1.819480 -0.752266 -0.745624 8 6 0 0.447979 -1.288735 -0.526509 9 6 0 0.205703 -1.256629 0.856240 10 6 0 1.426884 -0.686677 1.496283 11 8 0 2.375320 -0.393155 0.498711 12 8 0 1.753492 -0.431539 2.644122 13 8 0 2.529433 -0.577210 -1.722721 14 6 0 -1.989558 -0.278767 -1.112542 15 6 0 -2.320591 -0.266606 0.372069 16 1 0 -2.007397 -1.334672 -1.495079 17 1 0 -2.785755 0.282616 -1.675900 18 1 0 -3.244035 0.356361 0.538928 19 1 0 -2.556513 -1.309782 0.712528 20 1 0 -0.302865 0.203777 -2.462692 21 1 0 -0.451866 -1.933446 1.406423 22 1 0 0.010379 -1.981065 -1.250514 23 1 0 -1.354986 0.139286 2.303353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399099 0.000000 3 C 2.391731 1.389271 0.000000 4 C 1.392437 2.395597 2.712637 0.000000 5 H 1.123095 2.182399 3.407388 2.201050 0.000000 6 H 2.173085 1.105251 2.179138 3.399714 2.502558 7 C 3.426144 2.908249 2.807282 3.789132 3.953075 8 C 3.047956 2.725505 2.174984 2.901999 3.883659 9 C 2.678948 3.039485 2.926325 2.156006 3.357552 10 C 2.870587 3.364515 3.748377 2.862947 3.059182 11 O 3.329996 3.297774 3.683485 3.757510 3.488034 12 O 3.419111 4.208384 4.807830 3.402108 3.243449 13 O 4.315168 3.499534 3.344202 4.865373 4.781179 14 C 2.886754 2.492798 1.488481 2.510679 4.005550 15 C 2.479428 2.877966 2.517817 1.475631 3.484766 16 H 3.803523 3.371784 2.140653 3.253148 4.922868 17 H 3.506742 3.010425 2.126442 3.275962 4.562446 18 H 2.955400 3.438496 3.240029 2.108607 3.818058 19 H 3.373643 3.826522 3.296796 2.130079 4.318444 20 H 3.391093 2.164796 1.102009 3.800188 4.313999 21 H 3.337422 3.888742 3.644074 2.373006 4.016875 22 H 3.891174 3.404052 2.425575 3.584376 4.835393 23 H 2.168261 3.397913 3.803979 1.102566 2.538438 6 7 8 9 10 6 H 0.000000 7 C 3.131797 0.000000 8 C 3.424713 1.488901 0.000000 9 C 3.865131 2.329083 1.404180 0.000000 10 C 3.862730 2.276967 2.326460 1.491906 0.000000 11 O 3.446582 1.409357 2.359615 2.362341 1.407422 12 O 4.623108 3.405524 3.534409 2.504585 1.220370 13 O 3.396443 1.220408 2.503925 3.537282 3.404348 14 C 3.478751 3.855853 2.702787 3.106684 4.317921 15 C 3.976127 4.315703 3.084990 2.756216 3.934957 16 H 4.304558 3.942825 2.639907 3.229954 4.600264 17 H 3.851509 4.810882 3.774557 4.210680 5.361772 18 H 4.461728 5.340254 4.180008 3.821402 4.880773 19 H 4.930778 4.646111 3.250019 2.766462 4.107308 20 H 2.519790 2.892524 2.557375 3.661521 4.411171 21 H 4.817300 3.344474 2.227465 1.092328 2.256592 22 H 4.118825 2.244484 1.093159 2.236374 3.350645 23 H 4.313683 4.490920 3.646648 2.545283 3.012039 11 12 13 14 15 11 O 0.000000 12 O 2.234040 0.000000 13 O 2.234365 4.437637 0.000000 14 C 4.654179 5.305308 4.569756 0.000000 15 C 4.699322 4.667716 5.292197 1.521118 0.000000 16 H 4.906105 5.665061 4.605258 1.123204 2.173728 17 H 5.641126 6.306930 5.384488 1.125367 2.170760 18 H 5.669263 5.479773 6.270530 2.168975 1.126357 19 H 5.020846 4.804009 5.686294 2.171477 1.122403 20 H 4.037191 5.541821 3.029755 2.213749 3.511174 21 H 3.345059 2.941296 4.529797 3.383437 2.709313 22 H 3.342782 4.539566 2.922229 2.629943 3.317463 23 H 4.177967 3.178773 5.640155 3.499399 2.197043 16 17 18 19 20 16 H 0.000000 17 H 1.803927 0.000000 18 H 2.919939 2.262945 0.000000 19 H 2.275011 2.879734 1.810761 0.000000 20 H 2.491692 2.605763 4.205174 4.177536 0.000000 21 H 3.346180 4.456308 3.713755 2.302170 4.422666 22 H 2.132852 3.622646 4.388265 3.300467 2.518141 23 H 4.126291 4.231087 2.593998 2.464587 4.881220 21 22 23 21 H 0.000000 22 H 2.697267 0.000000 23 H 2.432350 4.357761 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 -0.860754 -0.776620 1.387517 2 6 0 -0.831538 0.619918 1.466929 3 6 0 -1.269123 1.347795 0.367480 4 6 0 -1.344030 -1.359743 0.219060 5 1 0 -0.361948 -1.385425 2.188698 6 1 0 -0.335470 1.113414 2.322474 7 6 0 1.463800 1.142699 -0.240711 8 6 0 0.274979 0.704018 -1.022433 9 6 0 0.281243 -0.700096 -1.034621 10 6 0 1.471690 -1.134246 -0.247134 11 8 0 2.157220 0.004120 0.216557 12 8 0 1.945308 -2.214697 0.065296 13 8 0 1.944079 2.222939 0.062289 14 6 0 -2.370933 0.820967 -0.483425 15 6 0 -2.428683 -0.698291 -0.531606 16 1 0 -2.263148 1.228267 -1.524614 17 1 0 -3.343820 1.217694 -0.080249 18 1 0 -3.405754 -1.044379 -0.090885 19 1 0 -2.405252 -1.041045 -1.600136 20 1 0 -1.069036 2.429557 0.302824 21 1 0 -0.132652 -1.334912 -1.821309 22 1 0 -0.150441 1.362048 -1.784673 23 1 0 -1.225245 -2.442523 0.048387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2604656 0.8595455 0.6517217 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 468.8594949300 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000598 -0.000040 0.004257 Ang= 0.49 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) = -0.504464919806E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 0.006556715 0.010623257 0.007070339 2 6 0.001905516 0.004273211 0.000971852 3 6 0.000424591 -0.000172517 -0.001544392 4 6 0.008880698 0.009128193 0.007877099 5 1 -0.007164041 -0.010350757 -0.007631609 6 1 -0.001403012 -0.003079424 0.000702490 7 6 0.000068348 -0.000151792 0.000055065 8 6 0.004090480 -0.001010772 -0.002937329 9 6 0.000073547 -0.002195382 0.000687913 10 6 -0.001922616 0.001207606 0.000771417 11 8 0.000082262 -0.000181525 0.000097371 12 8 0.000346530 -0.000648685 0.000474784 13 8 0.000086791 0.000099126 -0.000401624 14 6 -0.000709095 -0.001840386 -0.002214256 15 6 -0.006552033 -0.006130279 -0.004689782 16 1 -0.001864044 0.000039017 -0.000723982 17 1 0.000266606 0.000249548 -0.000005089 18 1 -0.000530376 -0.000745079 0.000096173 19 1 -0.001938329 -0.000551794 -0.000060086 20 1 -0.000726063 0.000658777 -0.000540297 21 1 -0.000017514 -0.000449298 0.000926328 22 1 -0.000439657 0.000435749 0.000423995 23 1 0.000484697 0.000793206 0.000593623 ------------------------------------------------------------------- Cartesian Forces: Max 0.010623257 RMS 0.003503705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014619813 RMS 0.001716789 Search for a saddle point. Step number 32 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 11 12 24 27 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06835 -0.00412 0.00128 0.00876 0.00920 Eigenvalues --- 0.01179 0.01321 0.01780 0.01823 0.02268 Eigenvalues --- 0.02343 0.02611 0.02804 0.03093 0.03893 Eigenvalues --- 0.04047 0.04207 0.04377 0.04703 0.04837 Eigenvalues --- 0.05268 0.05348 0.05811 0.06164 0.06666 Eigenvalues --- 0.07172 0.07322 0.07737 0.08714 0.09970 Eigenvalues --- 0.10615 0.11215 0.11811 0.12532 0.12998 Eigenvalues --- 0.14103 0.15609 0.16485 0.22393 0.23857 Eigenvalues --- 0.27384 0.28442 0.29534 0.34654 0.35205 Eigenvalues --- 0.37159 0.38869 0.39288 0.39546 0.40165 Eigenvalues --- 0.41104 0.41209 0.42438 0.42931 0.43790 Eigenvalues --- 0.44977 0.45212 0.56404 0.65545 0.71751 Eigenvalues --- 0.78206 1.40090 1.40956 Eigenvectors required to have negative eigenvalues: R6 R9 D68 R1 D66 1 -0.49664 -0.49406 -0.21392 -0.18156 0.17825 D9 D55 D74 D75 D58 1 -0.16059 0.15052 -0.14742 -0.14066 0.13387 RFO step: Lambda0=5.403702510D-05 Lambda=-4.40433062D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06259392 RMS(Int)= 0.00223565 Iteration 2 RMS(Cart)= 0.00259083 RMS(Int)= 0.00073408 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00073407 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64391 0.00040 0.00000 -0.01530 -0.01644 2.62748 R2 2.63132 -0.00065 0.00000 0.00830 0.00771 2.63903 R3 2.12234 -0.01462 0.00000 -0.10581 -0.10581 2.01653 R4 2.62534 0.00310 0.00000 0.01156 0.01107 2.63641 R5 2.08862 -0.00322 0.00000 -0.01644 -0.01644 2.07218 R6 4.11012 0.00204 0.00000 -0.00324 -0.00304 4.10709 R7 2.81282 0.00310 0.00000 0.00535 0.00508 2.81790 R8 2.08250 0.00018 0.00000 0.00285 0.00285 2.08535 R9 4.07426 0.00184 0.00000 -0.10080 -0.10045 3.97381 R10 2.78854 0.01258 0.00000 0.05675 0.05726 2.84579 R11 2.08355 0.00043 0.00000 0.00111 0.00111 2.08466 R12 2.81362 -0.00001 0.00000 -0.01442 -0.01477 2.79885 R13 2.66330 0.00063 0.00000 0.00394 0.00403 2.66733 R14 2.30624 0.00039 0.00000 0.00033 0.00033 2.30657 R15 2.65352 0.00327 0.00000 0.02588 0.02630 2.67981 R16 2.06577 -0.00038 0.00000 -0.00248 -0.00248 2.06329 R17 2.81929 -0.00076 0.00000 0.00159 0.00177 2.82107 R18 2.06420 0.00076 0.00000 0.00704 0.00704 2.07124 R19 2.65964 0.00053 0.00000 0.00090 0.00132 2.66096 R20 2.30616 0.00040 0.00000 0.00090 0.00090 2.30706 R21 2.87450 0.00197 0.00000 0.01529 0.01564 2.89013 R22 2.12255 0.00024 0.00000 0.00277 0.00277 2.12532 R23 2.12664 -0.00006 0.00000 -0.00196 -0.00196 2.12468 R24 2.12851 0.00004 0.00000 -0.00003 -0.00003 2.12847 R25 2.12103 0.00090 0.00000 0.00004 0.00004 2.12107 A1 2.06336 -0.00002 0.00000 -0.01654 -0.01674 2.04663 A2 2.08440 0.00178 0.00000 0.03260 0.03161 2.11601 A3 2.12440 -0.00181 0.00000 -0.02427 -0.02479 2.09961 A4 2.06176 0.00115 0.00000 0.01486 0.01508 2.07683 A5 2.09323 0.00018 0.00000 0.00921 0.00857 2.10180 A6 2.11768 -0.00137 0.00000 -0.02948 -0.02984 2.08783 A7 1.69818 -0.00110 0.00000 0.01501 0.01560 1.71379 A8 2.09453 0.00075 0.00000 0.02531 0.02555 2.12008 A9 2.09849 -0.00003 0.00000 -0.04841 -0.05121 2.04728 A10 1.62626 0.00133 0.00000 -0.02950 -0.03090 1.59535 A11 1.69528 0.00023 0.00000 0.09094 0.09256 1.78784 A12 2.03565 -0.00086 0.00000 -0.00318 -0.00312 2.03254 A13 1.66914 0.00023 0.00000 -0.00467 -0.00458 1.66456 A14 2.08780 -0.00009 0.00000 -0.00195 -0.00205 2.08575 A15 2.09875 -0.00016 0.00000 -0.00803 -0.00975 2.08900 A16 1.69225 -0.00067 0.00000 0.01369 0.01299 1.70524 A17 1.70040 0.00025 0.00000 0.06776 0.06886 1.76926 A18 2.02712 0.00032 0.00000 -0.01991 -0.02133 2.00579 A19 1.90199 -0.00014 0.00000 -0.00102 -0.00175 1.90024 A20 2.35375 -0.00009 0.00000 0.00089 0.00108 2.35482 A21 2.02740 0.00023 0.00000 -0.00013 0.00008 2.02748 A22 1.71542 0.00072 0.00000 0.02121 0.02157 1.73699 A23 1.88041 -0.00032 0.00000 -0.03924 -0.03993 1.84048 A24 1.56193 -0.00037 0.00000 -0.02298 -0.02384 1.53809 A25 1.87090 -0.00053 0.00000 0.00462 0.00538 1.87628 A26 2.09378 0.00035 0.00000 0.04176 0.04202 2.13581 A27 2.21131 0.00024 0.00000 -0.02208 -0.02460 2.18671 A28 1.87290 0.00033 0.00000 0.03455 0.03355 1.90646 A29 1.77782 -0.00108 0.00000 0.03047 0.03146 1.80928 A30 1.52612 0.00050 0.00000 0.01164 0.01169 1.53780 A31 1.86499 0.00016 0.00000 -0.00924 -0.01010 1.85489 A32 2.19653 0.00049 0.00000 0.01918 0.01691 2.21344 A33 2.10991 -0.00061 0.00000 -0.04910 -0.04933 2.06058 A34 1.90413 -0.00020 0.00000 0.00137 0.00151 1.90563 A35 2.34963 0.00003 0.00000 -0.00348 -0.00365 2.34598 A36 2.02942 0.00017 0.00000 0.00221 0.00206 2.03148 A37 1.88272 0.00072 0.00000 0.00391 0.00410 1.88681 A38 1.98200 -0.00037 0.00000 -0.02109 -0.02191 1.96010 A39 1.90767 0.00088 0.00000 0.01545 0.01542 1.92309 A40 1.88636 -0.00017 0.00000 0.01212 0.01277 1.89913 A41 1.91395 0.00012 0.00000 0.00516 0.00549 1.91945 A42 1.90776 0.00000 0.00000 0.01316 0.01353 1.92129 A43 1.86213 -0.00048 0.00000 -0.02525 -0.02543 1.83669 A44 1.98633 -0.00121 0.00000 0.00026 -0.00048 1.98585 A45 1.87637 0.00004 0.00000 -0.01953 -0.01977 1.85660 A46 1.90929 0.00164 0.00000 0.03469 0.03469 1.94397 A47 1.90438 0.00025 0.00000 -0.01070 -0.01031 1.89406 A48 1.91173 0.00013 0.00000 0.02067 0.01972 1.93144 A49 1.87211 -0.00086 0.00000 -0.02839 -0.02804 1.84407 D1 -0.01550 0.00034 0.00000 0.00203 0.00223 -0.01327 D2 -3.00385 0.00073 0.00000 0.04376 0.04516 -2.95868 D3 2.96990 -0.00022 0.00000 -0.05796 -0.05942 2.91049 D4 -0.01844 0.00018 0.00000 -0.01623 -0.01649 -0.03493 D5 1.17933 -0.00029 0.00000 0.00351 0.00268 1.18201 D6 -0.58889 0.00038 0.00000 -0.00929 -0.00934 -0.59822 D7 2.95953 0.00011 0.00000 0.07873 0.07873 3.03825 D8 -1.80231 -0.00006 0.00000 0.05958 0.05841 -1.74390 D9 2.71266 0.00060 0.00000 0.04678 0.04640 2.75905 D10 -0.02211 0.00033 0.00000 0.13479 0.13446 0.11234 D11 -1.12547 -0.00053 0.00000 0.01116 0.01196 -1.11351 D12 0.58428 0.00053 0.00000 -0.00913 -0.00951 0.57477 D13 -2.91760 -0.00010 0.00000 -0.09346 -0.09153 -3.00913 D14 1.86062 -0.00078 0.00000 -0.02755 -0.02712 1.83350 D15 -2.71282 0.00028 0.00000 -0.04784 -0.04859 -2.76141 D16 0.06849 -0.00035 0.00000 -0.13217 -0.13061 -0.06212 D17 -0.99926 0.00038 0.00000 -0.06627 -0.06590 -1.06516 D18 0.94006 0.00001 0.00000 -0.06375 -0.06320 0.87686 D19 -3.09767 0.00004 0.00000 -0.10640 -0.10600 3.07952 D20 -3.10768 -0.00047 0.00000 -0.08877 -0.08824 3.08727 D21 -1.16835 -0.00084 0.00000 -0.08626 -0.08554 -1.25390 D22 1.07710 -0.00081 0.00000 -0.12891 -0.12835 0.94875 D23 1.12736 0.00015 0.00000 -0.09211 -0.09087 1.03649 D24 3.06668 -0.00022 0.00000 -0.08960 -0.08817 2.97851 D25 -0.97105 -0.00019 0.00000 -0.13225 -0.13098 -1.10202 D26 -0.52676 0.00027 0.00000 0.04804 0.04797 -0.47879 D27 -2.66995 -0.00028 0.00000 0.04456 0.04488 -2.62507 D28 1.59298 -0.00008 0.00000 0.05966 0.05978 1.65276 D29 1.22400 -0.00010 0.00000 0.05201 0.05119 1.27519 D30 -0.91918 -0.00065 0.00000 0.04854 0.04810 -0.87108 D31 -2.93944 -0.00045 0.00000 0.06364 0.06300 -2.87644 D32 2.96254 0.00072 0.00000 0.13882 0.13905 3.10159 D33 0.81935 0.00017 0.00000 0.13535 0.13596 0.95531 D34 -1.20090 0.00037 0.00000 0.15045 0.15086 -1.05004 D35 -1.07295 0.00079 0.00000 -0.06303 -0.06415 -1.13709 D36 0.88312 0.00063 0.00000 -0.04820 -0.04844 0.83467 D37 2.99575 0.00003 0.00000 -0.09370 -0.09375 2.90200 D38 1.03583 0.00062 0.00000 -0.06339 -0.06474 0.97109 D39 2.99189 0.00045 0.00000 -0.04856 -0.04904 2.94286 D40 -1.17866 -0.00014 0.00000 -0.09406 -0.09434 -1.27300 D41 3.08866 0.00086 0.00000 -0.06705 -0.06770 3.02096 D42 -1.23846 0.00070 0.00000 -0.05222 -0.05200 -1.29046 D43 0.87417 0.00010 0.00000 -0.09772 -0.09730 0.77687 D44 0.59745 -0.00045 0.00000 0.04393 0.04414 0.64159 D45 -1.51372 -0.00003 0.00000 0.07103 0.07093 -1.44279 D46 2.74199 0.00010 0.00000 0.09711 0.09731 2.83930 D47 -1.15756 -0.00030 0.00000 0.04163 0.04218 -1.11538 D48 3.01445 0.00013 0.00000 0.06873 0.06898 3.08343 D49 0.98698 0.00026 0.00000 0.09481 0.09536 1.08233 D50 -2.93478 -0.00030 0.00000 -0.03809 -0.03753 -2.97231 D51 1.23724 0.00013 0.00000 -0.01100 -0.01074 1.22650 D52 -0.79023 0.00026 0.00000 0.01508 0.01564 -0.77460 D53 1.93601 -0.00022 0.00000 -0.06364 -0.06396 1.87205 D54 -0.01097 0.00000 0.00000 -0.03069 -0.03061 -0.04158 D55 -2.70268 -0.00016 0.00000 -0.07015 -0.07052 -2.77320 D56 -1.21714 -0.00009 0.00000 -0.09368 -0.09392 -1.31105 D57 3.11906 0.00012 0.00000 -0.06074 -0.06056 3.05850 D58 0.42736 -0.00003 0.00000 -0.10020 -0.10048 0.32688 D59 0.00857 -0.00012 0.00000 0.02042 0.02009 0.02866 D60 -3.12390 -0.00022 0.00000 0.04414 0.04371 -3.08018 D61 0.07345 -0.00134 0.00000 0.06293 0.06365 0.13710 D62 -1.82243 -0.00034 0.00000 0.01780 0.01778 -1.80464 D63 1.81252 -0.00021 0.00000 0.11375 0.11467 1.92719 D64 1.90457 -0.00088 0.00000 0.07280 0.07375 1.97832 D65 0.00869 0.00013 0.00000 0.02766 0.02788 0.03657 D66 -2.63955 0.00026 0.00000 0.12362 0.12476 -2.51478 D67 -1.72617 -0.00070 0.00000 0.13787 0.13778 -1.58838 D68 2.66114 0.00031 0.00000 0.09273 0.09192 2.75306 D69 0.01290 0.00044 0.00000 0.18868 0.18880 0.20170 D70 -1.96574 -0.00018 0.00000 -0.06356 -0.06318 -2.02892 D71 1.17028 0.00031 0.00000 -0.04152 -0.04155 1.12873 D72 -0.00373 -0.00021 0.00000 -0.01609 -0.01639 -0.02013 D73 3.13229 0.00028 0.00000 0.00595 0.00523 3.13753 D74 2.67412 0.00003 0.00000 -0.08371 -0.08191 2.59221 D75 -0.47304 0.00053 0.00000 -0.06167 -0.06028 -0.53332 D76 -0.00315 0.00020 0.00000 -0.00314 -0.00256 -0.00572 D77 -3.14033 -0.00019 0.00000 -0.02061 -0.01979 3.12307 D78 -0.04938 0.00048 0.00000 -0.05631 -0.05566 -0.10504 D79 2.04606 -0.00008 0.00000 -0.08864 -0.08814 1.95793 D80 -2.19259 -0.00090 0.00000 -0.11721 -0.11677 -2.30936 D81 2.09034 0.00146 0.00000 -0.04723 -0.04706 2.04328 D82 -2.09740 0.00089 0.00000 -0.07956 -0.07953 -2.17693 D83 -0.05287 0.00008 0.00000 -0.10813 -0.10817 -0.16104 D84 -2.15713 0.00094 0.00000 -0.06716 -0.06684 -2.22396 D85 -0.06168 0.00038 0.00000 -0.09948 -0.09931 -0.16099 D86 1.98285 -0.00044 0.00000 -0.12806 -0.12795 1.85491 Item Value Threshold Converged? Maximum Force 0.014620 0.000450 NO RMS Force 0.001717 0.000300 NO Maximum Displacement 0.333518 0.001800 NO RMS Displacement 0.062785 0.001200 NO Predicted change in Energy=-2.881074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472739 1.339570 0.781997 2 6 0 -0.185014 1.386092 -0.577513 3 6 0 -0.663293 0.369866 -1.405113 4 6 0 -1.247754 0.270070 1.235624 5 1 0 0.037599 1.967719 1.477479 6 1 0 0.554003 2.097701 -0.964666 7 6 0 1.823484 -0.818373 -0.783634 8 6 0 0.440884 -1.286043 -0.532002 9 6 0 0.209113 -1.200199 0.864391 10 6 0 1.450987 -0.624420 1.460050 11 8 0 2.395209 -0.404714 0.438789 12 8 0 1.800140 -0.334832 2.593492 13 8 0 2.546284 -0.753700 -1.765062 14 6 0 -1.964210 -0.306923 -1.134630 15 6 0 -2.329718 -0.289808 0.350346 16 1 0 -1.936210 -1.366292 -1.511241 17 1 0 -2.768151 0.199258 -1.735945 18 1 0 -3.229144 0.373684 0.489815 19 1 0 -2.650167 -1.310100 0.691158 20 1 0 -0.313784 0.362926 -2.451796 21 1 0 -0.383847 -1.890340 1.475487 22 1 0 -0.085084 -1.952098 -1.218921 23 1 0 -1.418226 0.139041 2.317621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390402 0.000000 3 C 2.400018 1.395130 0.000000 4 C 1.396516 2.379577 2.706482 0.000000 5 H 1.067103 2.147286 3.369528 2.143044 0.000000 6 H 2.163283 1.096549 2.158985 3.380509 2.499527 7 C 3.518603 2.989351 2.825280 3.833356 4.008033 8 C 3.074922 2.744836 2.173376 2.897842 3.845467 9 C 2.630996 2.987193 2.894278 2.102848 3.231254 10 C 2.831560 3.297017 3.697018 2.851961 2.952483 11 O 3.374232 3.301121 3.654364 3.789651 3.502233 12 O 3.354269 4.117972 4.749099 3.391073 3.107054 13 O 4.470324 3.667284 3.419554 4.944385 4.920741 14 C 2.934090 2.518376 1.491170 2.542505 4.000543 15 C 2.507901 2.875642 2.508740 1.505930 3.459919 16 H 3.836975 3.393252 2.155418 3.270614 4.893260 17 H 3.592946 3.069713 2.137519 3.338688 4.617984 18 H 2.935315 3.380960 3.189727 2.119640 3.766701 19 H 3.430772 3.867293 3.341303 2.181774 4.311204 20 H 3.381793 2.139250 1.103517 3.804995 4.258877 21 H 3.304716 3.871608 3.672121 2.339068 3.881010 22 H 3.871566 3.400721 2.400106 3.509219 4.759263 23 H 2.166416 3.384930 3.805516 1.103154 2.483813 6 7 8 9 10 6 H 0.000000 7 C 3.185568 0.000000 8 C 3.413168 1.481087 0.000000 9 C 3.786891 2.338369 1.418097 0.000000 10 C 3.754167 2.282650 2.329447 1.492844 0.000000 11 O 3.409076 1.411489 2.353415 2.364941 1.408120 12 O 4.486710 3.411648 3.538516 2.504001 1.220844 13 O 3.569357 1.220583 2.497306 3.546230 3.408480 14 C 3.486043 3.838151 2.665767 3.085022 4.300783 15 C 3.968035 4.337555 3.073639 2.745673 3.954382 16 H 4.301065 3.868453 2.572144 3.205249 4.566404 17 H 3.903289 4.798498 3.735439 4.193367 5.356674 18 H 4.404538 5.345253 4.155468 3.799872 4.882745 19 H 4.962012 4.736071 3.324349 2.866631 4.228572 20 H 2.444188 2.957390 2.640878 3.703226 4.403614 21 H 4.768477 3.335423 2.252857 1.096054 2.229217 22 H 4.107791 2.262175 1.091846 2.234298 3.361417 23 H 4.301098 4.587278 3.688836 2.560015 3.090418 11 12 13 14 15 11 O 0.000000 12 O 2.236457 0.000000 13 O 2.236420 4.441754 0.000000 14 C 4.635702 5.298113 4.576200 0.000000 15 C 4.727151 4.699943 5.335311 1.529393 0.000000 16 H 4.846487 5.645623 4.531274 1.124670 2.186132 17 H 5.635116 6.316531 5.399278 1.124331 2.187240 18 H 5.678191 5.497377 6.301670 2.168434 1.126339 19 H 5.132176 4.937131 5.774574 2.193263 1.122424 20 H 4.035269 5.514570 3.146180 2.215294 3.513126 21 H 3.317375 2.905054 4.514285 3.437654 2.759358 22 H 3.360691 4.550177 2.942537 2.498964 3.203777 23 H 4.285787 3.264743 5.760437 3.523495 2.210181 16 17 18 19 20 16 H 0.000000 17 H 1.787055 0.000000 18 H 2.950156 2.279681 0.000000 19 H 2.315913 2.860578 1.791893 0.000000 20 H 2.550903 2.561864 4.141560 4.258622 0.000000 21 H 3.406611 4.512717 3.767369 2.467399 4.528318 22 H 1.963489 3.477714 4.267805 3.261935 2.632798 23 H 4.146628 4.272859 2.583671 2.502613 4.900741 21 22 23 21 H 0.000000 22 H 2.711624 0.000000 23 H 2.428481 4.319405 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 -0.905827 -0.897684 1.333146 2 6 0 -0.824572 0.477044 1.524817 3 6 0 -1.215310 1.328251 0.490816 4 6 0 -1.396251 -1.344362 0.104236 5 1 0 -0.429841 -1.578866 2.002577 6 1 0 -0.292990 0.886313 2.392192 7 6 0 1.511689 1.132026 -0.221350 8 6 0 0.289770 0.754341 -0.968268 9 6 0 0.243341 -0.661982 -1.021848 10 6 0 1.426526 -1.148820 -0.252664 11 8 0 2.161031 -0.042531 0.215767 12 8 0 1.870199 -2.251777 0.025006 13 8 0 2.065416 2.185620 0.049111 14 6 0 -2.316087 0.961226 -0.445758 15 6 0 -2.467351 -0.552955 -0.598788 16 1 0 -2.143478 1.433723 -1.451659 17 1 0 -3.276406 1.409100 -0.069837 18 1 0 -3.446477 -0.863249 -0.136543 19 1 0 -2.540700 -0.836171 -1.682414 20 1 0 -1.020304 2.406471 0.621828 21 1 0 -0.118956 -1.276321 -1.854112 22 1 0 -0.193135 1.428589 -1.678424 23 1 0 -1.386446 -2.422597 -0.128703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591404 0.8545764 0.6477033 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 468.4590329627 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999544 -0.025355 -0.000063 0.016380 Ang= -3.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.474409997216E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9990 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 -0.007347354 -0.013801536 -0.015422027 2 6 0.000988594 -0.000527180 -0.000922379 3 6 -0.000575451 -0.001998644 -0.002655730 4 6 -0.009193617 -0.011348841 -0.004880140 5 1 0.009893066 0.016835388 0.015263693 6 1 0.001246847 0.003549743 -0.001024313 7 6 0.001286248 -0.002030538 0.001809454 8 6 -0.008037210 0.007579772 0.001516203 9 6 -0.002329161 0.000178333 0.002711312 10 6 0.001691446 0.000023570 -0.000444081 11 8 -0.000094355 0.000450672 0.000531961 12 8 0.000349581 0.000073662 -0.000778869 13 8 -0.000253010 0.001656018 -0.000124898 14 6 -0.000058329 0.000518404 0.006452357 15 6 0.003218760 0.005914621 0.000159406 16 1 -0.001475242 0.001070752 0.000168077 17 1 -0.000046823 0.002030442 0.001569505 18 1 -0.000385635 0.000298994 -0.000015034 19 1 0.004123014 0.000604921 -0.000392241 20 1 0.000521181 -0.004838867 0.000040819 21 1 -0.000784891 -0.001273567 -0.003117299 22 1 0.005268037 -0.003432613 -0.000329710 23 1 0.001994306 -0.001533507 -0.000116065 ------------------------------------------------------------------- Cartesian Forces: Max 0.016835388 RMS 0.004981604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024589506 RMS 0.002436339 Search for a saddle point. Step number 33 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 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06884 0.00105 0.00255 0.00889 0.00940 Eigenvalues --- 0.01279 0.01349 0.01772 0.01894 0.02272 Eigenvalues --- 0.02376 0.02606 0.02861 0.03109 0.03903 Eigenvalues --- 0.04061 0.04213 0.04400 0.04715 0.04812 Eigenvalues --- 0.05235 0.05354 0.05798 0.06185 0.06633 Eigenvalues --- 0.07162 0.07338 0.07752 0.08702 0.10081 Eigenvalues --- 0.10668 0.11093 0.11751 0.12398 0.13052 Eigenvalues --- 0.14089 0.15736 0.16490 0.22448 0.24005 Eigenvalues --- 0.27843 0.28668 0.30059 0.35012 0.35254 Eigenvalues --- 0.37153 0.38860 0.39288 0.39549 0.40129 Eigenvalues --- 0.41108 0.41217 0.42385 0.42909 0.43808 Eigenvalues --- 0.44992 0.45253 0.56379 0.65527 0.71737 Eigenvalues --- 0.78146 1.40091 1.40952 Eigenvectors required to have negative eigenvalues: R9 R6 D68 D66 R1 1 0.50392 0.49088 0.19775 -0.19296 0.18147 D9 D74 D55 D75 D6 1 0.15328 0.15026 -0.14641 0.14237 0.12884 RFO step: Lambda0=3.474282047D-04 Lambda=-5.88805986D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04462519 RMS(Int)= 0.00092041 Iteration 2 RMS(Cart)= 0.00116462 RMS(Int)= 0.00031089 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00031089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62748 0.00093 0.00000 0.01668 0.01621 2.64368 R2 2.63903 0.00502 0.00000 -0.00305 -0.00334 2.63569 R3 2.01653 0.02459 0.00000 0.06754 0.06754 2.08407 R4 2.63641 0.00146 0.00000 -0.00457 -0.00473 2.63168 R5 2.07218 0.00351 0.00000 0.00627 0.00627 2.07845 R6 4.10709 -0.00161 0.00000 0.01855 0.01853 4.12562 R7 2.81790 -0.00052 0.00000 -0.00205 -0.00215 2.81575 R8 2.08535 0.00016 0.00000 -0.00178 -0.00178 2.08357 R9 3.97381 -0.00266 0.00000 0.06647 0.06667 4.04048 R10 2.84579 -0.00944 0.00000 -0.02408 -0.02385 2.82195 R11 2.08466 -0.00024 0.00000 -0.00115 -0.00115 2.08351 R12 2.79885 0.00076 0.00000 0.00937 0.00922 2.80807 R13 2.66733 0.00002 0.00000 -0.00255 -0.00253 2.66479 R14 2.30657 0.00004 0.00000 -0.00009 -0.00009 2.30648 R15 2.67981 -0.00264 0.00000 -0.01685 -0.01669 2.66312 R16 2.06329 -0.00024 0.00000 0.00009 0.00009 2.06338 R17 2.82107 0.00141 0.00000 -0.00057 -0.00048 2.82059 R18 2.07124 -0.00051 0.00000 -0.00349 -0.00349 2.06775 R19 2.66096 -0.00057 0.00000 -0.00069 -0.00053 2.66043 R20 2.30706 -0.00061 0.00000 -0.00050 -0.00050 2.30656 R21 2.89013 -0.00488 0.00000 -0.01237 -0.01219 2.87794 R22 2.12532 -0.00110 0.00000 -0.00262 -0.00262 2.12270 R23 2.12468 0.00011 0.00000 0.00236 0.00236 2.12703 R24 2.12847 0.00048 0.00000 0.00060 0.00060 2.12907 R25 2.12107 -0.00185 0.00000 -0.00110 -0.00110 2.11997 A1 2.04663 -0.00028 0.00000 0.01158 0.01143 2.05806 A2 2.11601 -0.00081 0.00000 -0.01578 -0.01601 2.10000 A3 2.09961 0.00125 0.00000 0.01026 0.01014 2.10975 A4 2.07683 -0.00167 0.00000 -0.00911 -0.00902 2.06781 A5 2.10180 0.00008 0.00000 -0.00586 -0.00605 2.09575 A6 2.08783 0.00164 0.00000 0.01792 0.01785 2.10568 A7 1.71379 -0.00022 0.00000 -0.01717 -0.01692 1.69687 A8 2.12008 -0.00175 0.00000 -0.01693 -0.01667 2.10341 A9 2.04728 0.00070 0.00000 0.03518 0.03404 2.08132 A10 1.59535 0.00048 0.00000 0.02534 0.02455 1.61990 A11 1.78784 -0.00062 0.00000 -0.05151 -0.05065 1.73719 A12 2.03254 0.00116 0.00000 -0.00108 -0.00082 2.03172 A13 1.66456 -0.00060 0.00000 0.00682 0.00675 1.67131 A14 2.08575 -0.00093 0.00000 -0.00424 -0.00421 2.08154 A15 2.08900 0.00032 0.00000 0.00860 0.00811 2.09711 A16 1.70524 0.00208 0.00000 -0.00708 -0.00739 1.69785 A17 1.76926 -0.00111 0.00000 -0.04265 -0.04209 1.72718 A18 2.00579 0.00044 0.00000 0.01551 0.01505 2.02084 A19 1.90024 -0.00012 0.00000 0.00140 0.00111 1.90135 A20 2.35482 0.00053 0.00000 -0.00028 -0.00019 2.35463 A21 2.02748 -0.00039 0.00000 -0.00061 -0.00051 2.02696 A22 1.73699 -0.00093 0.00000 -0.00947 -0.00925 1.72774 A23 1.84048 0.00110 0.00000 0.02438 0.02372 1.86420 A24 1.53809 0.00119 0.00000 0.01015 0.01012 1.54821 A25 1.87628 0.00040 0.00000 -0.00369 -0.00331 1.87296 A26 2.13581 -0.00037 0.00000 -0.02259 -0.02255 2.11325 A27 2.18671 -0.00071 0.00000 0.01429 0.01346 2.20016 A28 1.90646 -0.00028 0.00000 -0.01640 -0.01712 1.88934 A29 1.80928 -0.00010 0.00000 -0.03447 -0.03396 1.77531 A30 1.53780 0.00091 0.00000 0.00979 0.01012 1.54792 A31 1.85489 0.00001 0.00000 0.00691 0.00651 1.86140 A32 2.21344 -0.00177 0.00000 -0.00953 -0.00996 2.20347 A33 2.06058 0.00148 0.00000 0.02547 0.02550 2.08608 A34 1.90563 0.00000 0.00000 -0.00149 -0.00139 1.90425 A35 2.34598 0.00070 0.00000 0.00360 0.00354 2.34952 A36 2.03148 -0.00070 0.00000 -0.00204 -0.00209 2.02938 A37 1.88681 -0.00030 0.00000 -0.00244 -0.00237 1.88444 A38 1.96010 0.00132 0.00000 0.01752 0.01715 1.97725 A39 1.92309 0.00031 0.00000 0.00037 0.00034 1.92343 A40 1.89913 -0.00042 0.00000 -0.01241 -0.01212 1.88701 A41 1.91945 -0.00180 0.00000 -0.00327 -0.00331 1.91614 A42 1.92129 -0.00002 0.00000 -0.01319 -0.01295 1.90834 A43 1.83669 0.00057 0.00000 0.01020 0.01013 1.84682 A44 1.98585 0.00187 0.00000 0.00009 -0.00012 1.98573 A45 1.85660 -0.00040 0.00000 0.00755 0.00746 1.86406 A46 1.94397 -0.00172 0.00000 -0.01754 -0.01750 1.92648 A47 1.89406 0.00031 0.00000 0.00756 0.00778 1.90184 A48 1.93144 -0.00123 0.00000 -0.00938 -0.00973 1.92171 A49 1.84407 0.00124 0.00000 0.01451 0.01459 1.85866 D1 -0.01327 -0.00008 0.00000 0.00535 0.00544 -0.00783 D2 -2.95868 -0.00058 0.00000 -0.01383 -0.01328 -2.97196 D3 2.91049 0.00091 0.00000 0.03788 0.03741 2.94790 D4 -0.03493 0.00041 0.00000 0.01871 0.01869 -0.01623 D5 1.18201 0.00058 0.00000 -0.00623 -0.00673 1.17528 D6 -0.59822 -0.00129 0.00000 -0.00111 -0.00120 -0.59942 D7 3.03825 -0.00102 0.00000 -0.05009 -0.05019 2.98806 D8 -1.74390 -0.00013 0.00000 -0.03502 -0.03546 -1.77936 D9 2.75905 -0.00200 0.00000 -0.02991 -0.02993 2.72912 D10 0.11234 -0.00173 0.00000 -0.07889 -0.07893 0.03341 D11 -1.11351 0.00030 0.00000 -0.01454 -0.01399 -1.12751 D12 0.57477 0.00035 0.00000 0.00113 0.00105 0.57581 D13 -3.00913 0.00093 0.00000 0.04453 0.04539 -2.96374 D14 1.83350 0.00062 0.00000 0.00179 0.00208 1.83558 D15 -2.76141 0.00067 0.00000 0.01746 0.01712 -2.74429 D16 -0.06212 0.00125 0.00000 0.06086 0.06146 -0.00066 D17 -1.06516 0.00122 0.00000 0.05465 0.05475 -1.01040 D18 0.87686 0.00163 0.00000 0.05426 0.05454 0.93140 D19 3.07952 0.00145 0.00000 0.07644 0.07653 -3.12714 D20 3.08727 0.00294 0.00000 0.06922 0.06940 -3.12652 D21 -1.25390 0.00335 0.00000 0.06883 0.06918 -1.18472 D22 0.94875 0.00317 0.00000 0.09102 0.09117 1.03992 D23 1.03649 0.00171 0.00000 0.07105 0.07161 1.10809 D24 2.97851 0.00212 0.00000 0.07066 0.07139 3.04990 D25 -1.10202 0.00193 0.00000 0.09284 0.09338 -1.00864 D26 -0.47879 -0.00166 0.00000 -0.02507 -0.02512 -0.50391 D27 -2.62507 -0.00050 0.00000 -0.03346 -0.03333 -2.65840 D28 1.65276 -0.00111 0.00000 -0.03888 -0.03881 1.61396 D29 1.27519 -0.00187 0.00000 -0.03179 -0.03230 1.24289 D30 -0.87108 -0.00070 0.00000 -0.04018 -0.04052 -0.91160 D31 -2.87644 -0.00132 0.00000 -0.04560 -0.04599 -2.92243 D32 3.10159 -0.00214 0.00000 -0.07684 -0.07678 3.02481 D33 0.95531 -0.00097 0.00000 -0.08523 -0.08500 0.87031 D34 -1.05004 -0.00159 0.00000 -0.09066 -0.09047 -1.14051 D35 -1.13709 -0.00053 0.00000 0.05607 0.05552 -1.08157 D36 0.83467 -0.00068 0.00000 0.04055 0.04059 0.87527 D37 2.90200 0.00108 0.00000 0.06616 0.06612 2.96812 D38 0.97109 -0.00121 0.00000 0.05183 0.05121 1.02230 D39 2.94286 -0.00137 0.00000 0.03631 0.03628 2.97914 D40 -1.27300 0.00039 0.00000 0.06192 0.06181 -1.21120 D41 3.02096 -0.00042 0.00000 0.05509 0.05475 3.07571 D42 -1.29046 -0.00058 0.00000 0.03957 0.03982 -1.25064 D43 0.77687 0.00118 0.00000 0.06518 0.06534 0.84221 D44 0.64159 0.00145 0.00000 -0.02070 -0.02056 0.62103 D45 -1.44279 0.00023 0.00000 -0.03520 -0.03523 -1.47802 D46 2.83930 -0.00014 0.00000 -0.04786 -0.04782 2.79148 D47 -1.11538 0.00113 0.00000 -0.02342 -0.02304 -1.13842 D48 3.08343 -0.00009 0.00000 -0.03792 -0.03772 3.04571 D49 1.08233 -0.00046 0.00000 -0.05058 -0.05030 1.03203 D50 -2.97231 0.00118 0.00000 0.02448 0.02476 -2.94755 D51 1.22650 -0.00003 0.00000 0.00998 0.01009 1.23658 D52 -0.77460 -0.00041 0.00000 -0.00267 -0.00250 -0.77710 D53 1.87205 0.00045 0.00000 0.03634 0.03589 1.90795 D54 -0.04158 -0.00050 0.00000 0.01462 0.01471 -0.02687 D55 -2.77320 0.00121 0.00000 0.03766 0.03750 -2.73570 D56 -1.31105 0.00099 0.00000 0.05266 0.05231 -1.25874 D57 3.05850 0.00005 0.00000 0.03094 0.03113 3.08963 D58 0.32688 0.00175 0.00000 0.05398 0.05392 0.38080 D59 0.02866 0.00059 0.00000 -0.00767 -0.00785 0.02081 D60 -3.08018 0.00014 0.00000 -0.02054 -0.02080 -3.10099 D61 0.13710 0.00037 0.00000 -0.05672 -0.05638 0.08072 D62 -1.80464 0.00061 0.00000 -0.01308 -0.01310 -1.81774 D63 1.92719 0.00043 0.00000 -0.06230 -0.06212 1.86507 D64 1.97832 -0.00007 0.00000 -0.05879 -0.05839 1.91993 D65 0.03657 0.00017 0.00000 -0.01515 -0.01510 0.02147 D66 -2.51478 -0.00001 0.00000 -0.06437 -0.06412 -2.57891 D67 -1.58838 -0.00173 0.00000 -0.09385 -0.09368 -1.68206 D68 2.75306 -0.00149 0.00000 -0.05021 -0.05039 2.70266 D69 0.20170 -0.00167 0.00000 -0.09943 -0.09941 0.10229 D70 -2.02892 0.00055 0.00000 0.04140 0.04169 -1.98723 D71 1.12873 0.00046 0.00000 0.03512 0.03528 1.16401 D72 -0.02013 0.00020 0.00000 0.01083 0.01072 -0.00941 D73 3.13753 0.00011 0.00000 0.00456 0.00430 -3.14136 D74 2.59221 -0.00089 0.00000 0.04169 0.04220 2.63441 D75 -0.53332 -0.00098 0.00000 0.03542 0.03579 -0.49753 D76 -0.00572 -0.00051 0.00000 -0.00194 -0.00169 -0.00741 D77 3.12307 -0.00043 0.00000 0.00312 0.00346 3.12653 D78 -0.10504 -0.00029 0.00000 0.02830 0.02853 -0.07652 D79 1.95793 0.00058 0.00000 0.04297 0.04319 2.00112 D80 -2.30936 0.00157 0.00000 0.05962 0.05983 -2.24953 D81 2.04328 -0.00027 0.00000 0.03869 0.03869 2.08197 D82 -2.17693 0.00059 0.00000 0.05337 0.05336 -2.12357 D83 -0.16104 0.00159 0.00000 0.07001 0.07000 -0.09104 D84 -2.22396 -0.00063 0.00000 0.04154 0.04162 -2.18234 D85 -0.16099 0.00023 0.00000 0.05621 0.05629 -0.10471 D86 1.85491 0.00123 0.00000 0.07286 0.07292 1.92783 Item Value Threshold Converged? Maximum Force 0.024590 0.000450 NO RMS Force 0.002436 0.000300 NO Maximum Displacement 0.228880 0.001800 NO RMS Displacement 0.044576 0.001200 NO Predicted change in Energy=-3.444015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462930 1.336583 0.744965 2 6 0 -0.178122 1.368270 -0.624348 3 6 0 -0.676361 0.347433 -1.429990 4 6 0 -1.241583 0.284068 1.225831 5 1 0 0.059404 2.016934 1.438182 6 1 0 0.558492 2.084056 -1.017741 7 6 0 1.830504 -0.768804 -0.753129 8 6 0 0.456161 -1.288679 -0.531757 9 6 0 0.208643 -1.242631 0.854836 10 6 0 1.429066 -0.661756 1.488063 11 8 0 2.379809 -0.384457 0.487458 12 8 0 1.758390 -0.399797 2.633812 13 8 0 2.553835 -0.632582 -1.726752 14 6 0 -1.986291 -0.290921 -1.118897 15 6 0 -2.327340 -0.273186 0.365261 16 1 0 -2.003389 -1.347298 -1.500395 17 1 0 -2.786604 0.255130 -1.691829 18 1 0 -3.234630 0.375447 0.524790 19 1 0 -2.608076 -1.303579 0.708785 20 1 0 -0.324634 0.262770 -2.471524 21 1 0 -0.415069 -1.938407 1.424194 22 1 0 -0.010336 -1.970597 -1.245619 23 1 0 -1.368575 0.140089 2.311534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398978 0.000000 3 C 2.398833 1.392627 0.000000 4 C 1.394747 2.393660 2.716041 0.000000 5 H 1.102842 2.175135 3.399264 2.177266 0.000000 6 H 2.170058 1.099867 2.170408 3.393206 2.507020 7 C 3.454964 2.935685 2.826392 3.802964 3.962193 8 C 3.060514 2.733179 2.183184 2.906025 3.868482 9 C 2.667475 3.025621 2.920953 2.138130 3.314714 10 C 2.850475 3.341608 3.737154 2.845297 3.008960 11 O 3.333085 3.294113 3.681365 3.755876 3.472007 12 O 3.393674 4.182314 4.795921 3.383774 3.186954 13 O 4.368966 3.561221 3.388608 4.895221 4.822751 14 C 2.905748 2.503391 1.490031 2.526450 4.006209 15 C 2.492299 2.879730 2.516709 1.493312 3.477407 16 H 3.823332 3.387236 2.153619 3.267110 4.920204 17 H 3.536519 3.030310 2.128428 3.301616 4.582651 18 H 2.941866 3.412983 3.219734 2.114720 3.792021 19 H 3.401972 3.849766 3.321403 2.157605 4.321259 20 H 3.393818 2.157697 1.102576 3.809421 4.302369 21 H 3.345027 3.897023 3.666020 2.379468 3.983723 22 H 3.886477 3.400319 2.418852 3.564765 4.807084 23 H 2.169315 3.397796 3.810664 1.102546 2.514839 6 7 8 9 10 6 H 0.000000 7 C 3.134780 0.000000 8 C 3.409105 1.485965 0.000000 9 C 3.833509 2.332487 1.409264 0.000000 10 C 3.817911 2.279376 2.327928 1.492590 0.000000 11 O 3.417072 1.410147 2.357294 2.363343 1.407841 12 O 4.576366 3.407747 3.536487 2.505363 1.220581 13 O 3.444447 1.220535 2.501741 3.540718 3.406023 14 C 3.482337 3.863946 2.702930 3.101469 4.312589 15 C 3.974583 4.334062 3.095762 2.758752 3.939830 16 H 4.309337 3.948645 2.644066 3.232824 4.602456 17 H 3.871567 4.821544 3.774208 4.207172 5.359503 18 H 4.436949 5.347706 4.184202 3.818800 4.873782 19 H 4.948142 4.703633 3.305861 2.821161 4.161457 20 H 2.492084 2.943067 2.603715 3.689890 4.428154 21 H 4.805318 3.339357 2.237618 1.094207 2.243826 22 H 4.100696 2.252896 1.091893 2.233786 3.355289 23 H 4.310066 4.522428 3.668153 2.553723 3.024543 11 12 13 14 15 11 O 0.000000 12 O 2.234554 0.000000 13 O 2.234855 4.438631 0.000000 14 C 4.653166 5.302576 4.593361 0.000000 15 C 4.710049 4.674991 5.322739 1.522942 0.000000 16 H 4.908263 5.669251 4.618479 1.123284 2.177001 17 H 5.643598 6.308493 5.413829 1.125577 2.172939 18 H 5.665754 5.475329 6.292208 2.168894 1.126654 19 H 5.076688 4.856808 5.746947 2.180026 1.121842 20 H 4.060603 5.553598 3.105145 2.212979 3.513606 21 H 3.332203 2.924795 4.521950 3.413248 2.747922 22 H 3.351446 4.543764 2.932020 2.596492 3.293121 23 H 4.201522 3.189554 5.682436 3.512150 2.208621 16 17 18 19 20 16 H 0.000000 17 H 1.793837 0.000000 18 H 2.930047 2.264642 0.000000 19 H 2.290858 2.867820 1.801542 0.000000 20 H 2.520641 2.582495 4.178357 4.216861 0.000000 21 H 3.380146 4.488361 3.756697 2.392508 4.475486 22 H 2.103729 3.586173 4.362837 3.318563 2.567013 23 H 4.140787 4.248642 2.594226 2.487840 4.897195 21 22 23 21 H 0.000000 22 H 2.700509 0.000000 23 H 2.452895 4.353522 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 -0.870939 -0.810796 1.373874 2 6 0 -0.827538 0.583073 1.485163 3 6 0 -1.258090 1.349171 0.404826 4 6 0 -1.354355 -1.356222 0.184698 5 1 0 -0.373674 -1.445184 2.126564 6 1 0 -0.309074 1.052399 2.334066 7 6 0 1.486991 1.136599 -0.233794 8 6 0 0.286256 0.725588 -1.006709 9 6 0 0.267708 -0.683271 -1.034994 10 6 0 1.449751 -1.142429 -0.247737 11 8 0 2.154973 -0.018395 0.222608 12 8 0 1.911088 -2.232806 0.049020 13 8 0 2.001952 2.204890 0.054781 14 6 0 -2.359962 0.865872 -0.474089 15 6 0 -2.447841 -0.652654 -0.549644 16 1 0 -2.247434 1.292125 -1.507246 17 1 0 -3.329982 1.276095 -0.076973 18 1 0 -3.418864 -0.986784 -0.086153 19 1 0 -2.475444 -0.984521 -1.620920 20 1 0 -1.074341 2.436323 0.408033 21 1 0 -0.115815 -1.309127 -1.846476 22 1 0 -0.160024 1.389298 -1.750049 23 1 0 -1.271343 -2.439723 -0.001699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590656 0.8561045 0.6492503 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 468.4700563469 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.017693 -0.000318 -0.010081 Ang= 2.33 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) = -0.507576570941E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 0.002024781 -0.000323926 -0.001674512 2 6 -0.000426616 -0.000811400 0.002367385 3 6 -0.000262912 0.000739387 -0.000032043 4 6 -0.001409176 0.000849575 -0.001203816 5 1 -0.001426940 -0.000545884 -0.000982494 6 1 0.000074514 0.000576616 -0.000408955 7 6 0.000210819 -0.000586462 0.000498907 8 6 -0.001240381 0.001927282 -0.000123413 9 6 0.000333972 -0.001364789 0.001133193 10 6 -0.000072874 0.000178818 0.000097506 11 8 -0.000019924 0.000032476 0.000226255 12 8 0.000084283 -0.000149706 -0.000054861 13 8 -0.000226566 0.000690739 -0.000212584 14 6 -0.000505553 -0.000290234 0.000728999 15 6 0.000657358 0.000585108 0.000846044 16 1 -0.000168300 0.000228923 -0.000283115 17 1 0.000237101 0.001006532 0.000389209 18 1 -0.000301723 -0.000380605 -0.000066904 19 1 0.001037873 -0.000122191 -0.000054328 20 1 0.000170214 -0.001652799 0.000245336 21 1 -0.001103545 0.000447757 -0.001036274 22 1 0.001313312 -0.000758297 -0.000364135 23 1 0.001020284 -0.000276920 -0.000035402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002367385 RMS 0.000815113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002153720 RMS 0.000362966 Search for a saddle point. Step number 34 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 27 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06821 -0.00018 0.00284 0.00868 0.00955 Eigenvalues --- 0.01271 0.01327 0.01780 0.01860 0.02277 Eigenvalues --- 0.02380 0.02658 0.02854 0.03105 0.03910 Eigenvalues --- 0.04055 0.04228 0.04399 0.04715 0.04829 Eigenvalues --- 0.05256 0.05355 0.05828 0.06184 0.06659 Eigenvalues --- 0.07174 0.07339 0.07769 0.08717 0.10129 Eigenvalues --- 0.10669 0.11169 0.11844 0.12486 0.13034 Eigenvalues --- 0.14136 0.15684 0.16540 0.22531 0.24040 Eigenvalues --- 0.28072 0.28797 0.30187 0.35087 0.35310 Eigenvalues --- 0.37181 0.38886 0.39291 0.39550 0.40176 Eigenvalues --- 0.41109 0.41225 0.42451 0.42944 0.43814 Eigenvalues --- 0.45037 0.45244 0.56420 0.65564 0.71822 Eigenvalues --- 0.78225 1.40091 1.40954 Eigenvectors required to have negative eigenvalues: R9 R6 D68 D66 R1 1 -0.50183 -0.49143 -0.20189 0.19347 -0.17703 D9 D74 D75 D55 D6 1 -0.15505 -0.15402 -0.14504 0.14483 -0.13104 RFO step: Lambda0=7.459067319D-06 Lambda=-2.07678381D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07544023 RMS(Int)= 0.01172101 Iteration 2 RMS(Cart)= 0.01040732 RMS(Int)= 0.00138514 Iteration 3 RMS(Cart)= 0.00016399 RMS(Int)= 0.00137519 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00137519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64368 -0.00215 0.00000 -0.03384 -0.03425 2.60943 R2 2.63569 -0.00031 0.00000 -0.00470 -0.00497 2.63073 R3 2.08407 -0.00163 0.00000 -0.06032 -0.06032 2.02375 R4 2.63168 -0.00030 0.00000 0.00250 0.00236 2.63405 R5 2.07845 0.00057 0.00000 0.01045 0.01045 2.08890 R6 4.12562 -0.00051 0.00000 -0.07920 -0.07899 4.04663 R7 2.81575 -0.00028 0.00000 0.00560 0.00597 2.82172 R8 2.08357 -0.00005 0.00000 -0.00134 -0.00134 2.08223 R9 4.04048 -0.00050 0.00000 0.04316 0.04281 4.08329 R10 2.82195 -0.00154 0.00000 -0.01141 -0.01125 2.81070 R11 2.08351 -0.00012 0.00000 -0.00004 -0.00004 2.08348 R12 2.80807 0.00003 0.00000 0.00773 0.00750 2.81557 R13 2.66479 0.00010 0.00000 -0.00260 -0.00189 2.66290 R14 2.30648 0.00011 0.00000 0.00037 0.00037 2.30685 R15 2.66312 -0.00019 0.00000 0.00310 0.00201 2.66514 R16 2.06338 0.00015 0.00000 0.00373 0.00373 2.06711 R17 2.82059 0.00004 0.00000 -0.00818 -0.00845 2.81214 R18 2.06775 -0.00019 0.00000 -0.00399 -0.00399 2.06376 R19 2.66043 -0.00015 0.00000 0.00247 0.00315 2.66358 R20 2.30656 -0.00006 0.00000 0.00009 0.00009 2.30666 R21 2.87794 -0.00067 0.00000 0.00000 0.00065 2.87859 R22 2.12270 -0.00012 0.00000 -0.00357 -0.00357 2.11913 R23 2.12703 0.00012 0.00000 0.00015 0.00015 2.12718 R24 2.12907 0.00001 0.00000 -0.00281 -0.00281 2.12626 R25 2.11997 -0.00016 0.00000 0.00301 0.00301 2.12298 A1 2.05806 0.00026 0.00000 0.00541 0.00397 2.06203 A2 2.10000 -0.00003 0.00000 0.01118 0.01182 2.11182 A3 2.10975 -0.00018 0.00000 -0.01217 -0.01169 2.09806 A4 2.06781 0.00007 0.00000 -0.00034 -0.00165 2.06616 A5 2.09575 0.00008 0.00000 0.01682 0.01738 2.11313 A6 2.10568 -0.00013 0.00000 -0.01258 -0.01206 2.09362 A7 1.69687 -0.00009 0.00000 -0.00077 0.00126 1.69813 A8 2.10341 -0.00025 0.00000 -0.02257 -0.02521 2.07820 A9 2.08132 0.00036 0.00000 0.02764 0.02707 2.10839 A10 1.61990 0.00026 0.00000 0.05721 0.05607 1.67597 A11 1.73719 -0.00044 0.00000 -0.06697 -0.06681 1.67038 A12 2.03172 -0.00001 0.00000 -0.00169 0.00157 2.03329 A13 1.67131 -0.00003 0.00000 0.02033 0.02255 1.69386 A14 2.08154 0.00000 0.00000 0.03425 0.03199 2.11353 A15 2.09711 0.00011 0.00000 -0.00857 -0.00938 2.08773 A16 1.69785 0.00021 0.00000 -0.07467 -0.07658 1.62127 A17 1.72718 -0.00044 0.00000 -0.02414 -0.02385 1.70332 A18 2.02084 0.00000 0.00000 0.00753 0.00723 2.02807 A19 1.90135 0.00001 0.00000 0.00196 0.00121 1.90257 A20 2.35463 -0.00003 0.00000 -0.00452 -0.00426 2.35037 A21 2.02696 0.00003 0.00000 0.00302 0.00328 2.03025 A22 1.72774 -0.00002 0.00000 0.00155 0.00233 1.73007 A23 1.86420 -0.00012 0.00000 0.02706 0.02639 1.89059 A24 1.54821 0.00021 0.00000 0.00043 0.00042 1.54863 A25 1.87296 -0.00002 0.00000 -0.00709 -0.00662 1.86634 A26 2.11325 -0.00017 0.00000 -0.01441 -0.01407 2.09918 A27 2.20016 0.00014 0.00000 0.00762 0.00621 2.20638 A28 1.88934 -0.00017 0.00000 -0.02866 -0.02981 1.85953 A29 1.77531 -0.00021 0.00000 0.00061 0.00155 1.77686 A30 1.54792 0.00010 0.00000 -0.02299 -0.02286 1.52506 A31 1.86140 0.00003 0.00000 0.00625 0.00668 1.86808 A32 2.20347 -0.00018 0.00000 -0.00215 -0.00441 2.19906 A33 2.08608 0.00030 0.00000 0.02560 0.02572 2.11180 A34 1.90425 0.00003 0.00000 -0.00069 -0.00143 1.90282 A35 2.34952 0.00003 0.00000 0.00142 0.00179 2.35131 A36 2.02938 -0.00006 0.00000 -0.00073 -0.00035 2.02903 A37 1.88444 -0.00006 0.00000 0.00005 0.00034 1.88478 A38 1.97725 -0.00017 0.00000 -0.00196 -0.00973 1.96752 A39 1.92343 -0.00012 0.00000 -0.01731 -0.01461 1.90883 A40 1.88701 -0.00004 0.00000 -0.02205 -0.02005 1.86696 A41 1.91614 0.00013 0.00000 0.00357 0.00576 1.92190 A42 1.90834 0.00004 0.00000 0.00374 0.00564 1.91399 A43 1.84682 0.00018 0.00000 0.03653 0.03522 1.88204 A44 1.98573 0.00007 0.00000 0.00258 -0.00541 1.98032 A45 1.86406 0.00012 0.00000 0.02625 0.02886 1.89291 A46 1.92648 -0.00023 0.00000 -0.01379 -0.01164 1.91484 A47 1.90184 -0.00010 0.00000 -0.00593 -0.00378 1.89806 A48 1.92171 0.00000 0.00000 -0.00935 -0.00704 1.91468 A49 1.85866 0.00016 0.00000 0.00138 0.00024 1.85890 D1 -0.00783 -0.00005 0.00000 0.03081 0.03118 0.02335 D2 -2.97196 -0.00017 0.00000 0.00757 0.00733 -2.96463 D3 2.94790 0.00023 0.00000 0.05586 0.05656 3.00446 D4 -0.01623 0.00011 0.00000 0.03262 0.03270 0.01647 D5 1.17528 0.00018 0.00000 -0.03573 -0.03659 1.13869 D6 -0.59942 -0.00005 0.00000 0.03186 0.03294 -0.56649 D7 2.98806 -0.00033 0.00000 -0.05372 -0.05319 2.93486 D8 -1.77936 -0.00012 0.00000 -0.06354 -0.06436 -1.84373 D9 2.72912 -0.00035 0.00000 0.00405 0.00516 2.73428 D10 0.03341 -0.00063 0.00000 -0.08153 -0.08097 -0.04755 D11 -1.12751 -0.00015 0.00000 -0.02863 -0.02826 -1.15577 D12 0.57581 0.00005 0.00000 0.03369 0.03268 0.60850 D13 -2.96374 0.00032 0.00000 0.04309 0.04294 -2.92080 D14 1.83558 0.00000 0.00000 -0.00214 -0.00159 1.83398 D15 -2.74429 0.00020 0.00000 0.06018 0.05935 -2.68494 D16 -0.00066 0.00047 0.00000 0.06957 0.06961 0.06895 D17 -1.01040 0.00021 0.00000 0.03235 0.03251 -0.97790 D18 0.93140 0.00014 0.00000 0.03304 0.03400 0.96540 D19 -3.12714 0.00035 0.00000 0.04679 0.04656 -3.08058 D20 -3.12652 0.00043 0.00000 0.04522 0.04716 -3.07936 D21 -1.18472 0.00037 0.00000 0.04591 0.04865 -1.13607 D22 1.03992 0.00057 0.00000 0.05966 0.06121 1.10113 D23 1.10809 0.00045 0.00000 0.04420 0.04531 1.15341 D24 3.04990 0.00038 0.00000 0.04489 0.04681 3.09670 D25 -1.00864 0.00059 0.00000 0.05865 0.05936 -0.94928 D26 -0.50391 -0.00013 0.00000 -0.16897 -0.16879 -0.67270 D27 -2.65840 -0.00008 0.00000 -0.15908 -0.15853 -2.81693 D28 1.61396 -0.00021 0.00000 -0.18101 -0.18152 1.43244 D29 1.24289 -0.00011 0.00000 -0.13861 -0.13855 1.10435 D30 -0.91160 -0.00007 0.00000 -0.12872 -0.12829 -1.03989 D31 -2.92243 -0.00019 0.00000 -0.15065 -0.15128 -3.07371 D32 3.02481 -0.00047 0.00000 -0.18473 -0.18458 2.84023 D33 0.87031 -0.00043 0.00000 -0.17484 -0.17432 0.69599 D34 -1.14051 -0.00055 0.00000 -0.19677 -0.19731 -1.33782 D35 -1.08157 0.00035 0.00000 0.04789 0.04686 -1.03471 D36 0.87527 0.00024 0.00000 0.04484 0.04442 0.91969 D37 2.96812 0.00055 0.00000 0.06596 0.06585 3.03397 D38 1.02230 0.00039 0.00000 0.07289 0.06925 1.09154 D39 2.97914 0.00027 0.00000 0.06985 0.06681 3.04594 D40 -1.21120 0.00058 0.00000 0.09096 0.08823 -1.12297 D41 3.07571 0.00034 0.00000 0.05694 0.05643 3.13214 D42 -1.25064 0.00023 0.00000 0.05390 0.05400 -1.19664 D43 0.84221 0.00053 0.00000 0.07501 0.07542 0.91763 D44 0.62103 -0.00016 0.00000 -0.17289 -0.17354 0.44749 D45 -1.47802 -0.00015 0.00000 -0.18506 -0.18546 -1.66349 D46 2.79148 -0.00029 0.00000 -0.19421 -0.19569 2.59579 D47 -1.13842 -0.00025 0.00000 -0.16038 -0.15979 -1.29821 D48 3.04571 -0.00025 0.00000 -0.17255 -0.17171 2.87400 D49 1.03203 -0.00038 0.00000 -0.18170 -0.18194 0.85009 D50 -2.94755 0.00014 0.00000 -0.09535 -0.09463 -3.04218 D51 1.23658 0.00014 0.00000 -0.10752 -0.10655 1.13003 D52 -0.77710 0.00000 0.00000 -0.11667 -0.11679 -0.89388 D53 1.90795 -0.00009 0.00000 0.04484 0.04448 1.95243 D54 -0.02687 0.00005 0.00000 0.01688 0.01683 -0.01004 D55 -2.73570 0.00010 0.00000 0.04342 0.04357 -2.69214 D56 -1.25874 0.00022 0.00000 0.06998 0.06964 -1.18910 D57 3.08963 0.00036 0.00000 0.04202 0.04199 3.13161 D58 0.38080 0.00042 0.00000 0.06856 0.06872 0.44952 D59 0.02081 -0.00004 0.00000 -0.00316 -0.00330 0.01751 D60 -3.10099 -0.00029 0.00000 -0.02288 -0.02315 -3.12413 D61 0.08072 -0.00025 0.00000 -0.04132 -0.04125 0.03947 D62 -1.81774 0.00005 0.00000 -0.03256 -0.03323 -1.85098 D63 1.86507 -0.00035 0.00000 -0.09666 -0.09732 1.76775 D64 1.91993 -0.00033 0.00000 -0.03142 -0.03059 1.88934 D65 0.02147 -0.00004 0.00000 -0.02266 -0.02257 -0.00110 D66 -2.57891 -0.00043 0.00000 -0.08675 -0.08666 -2.66556 D67 -1.68206 -0.00049 0.00000 -0.06697 -0.06625 -1.74830 D68 2.70266 -0.00020 0.00000 -0.05821 -0.05823 2.64443 D69 0.10229 -0.00059 0.00000 -0.12231 -0.12231 -0.02002 D70 -1.98723 0.00028 0.00000 0.05055 0.05119 -1.93604 D71 1.16401 0.00022 0.00000 0.04983 0.05032 1.21433 D72 -0.00941 0.00001 0.00000 0.02142 0.02132 0.01191 D73 -3.14136 -0.00004 0.00000 0.02070 0.02045 -3.12090 D74 2.63441 0.00020 0.00000 0.07063 0.07078 2.70519 D75 -0.49753 0.00014 0.00000 0.06991 0.06991 -0.42762 D76 -0.00741 0.00002 0.00000 -0.01098 -0.01080 -0.01821 D77 3.12653 0.00006 0.00000 -0.01039 -0.01010 3.11643 D78 -0.07652 0.00019 0.00000 0.22671 0.22600 0.14948 D79 2.00112 0.00031 0.00000 0.25744 0.25644 2.25756 D80 -2.24953 0.00045 0.00000 0.25038 0.25062 -1.99891 D81 2.08197 0.00001 0.00000 0.20541 0.20442 2.28639 D82 -2.12357 0.00013 0.00000 0.23615 0.23486 -1.88871 D83 -0.09104 0.00027 0.00000 0.22909 0.22905 0.13801 D84 -2.18234 0.00032 0.00000 0.25346 0.25383 -1.92851 D85 -0.10471 0.00044 0.00000 0.28420 0.28428 0.17957 D86 1.92783 0.00058 0.00000 0.27714 0.27846 2.20629 Item Value Threshold Converged? Maximum Force 0.002154 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.429859 0.001800 NO RMS Displacement 0.080882 0.001200 NO Predicted change in Energy=-2.206484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462155 1.375315 0.687904 2 6 0 -0.160082 1.353064 -0.659318 3 6 0 -0.667421 0.311997 -1.435001 4 6 0 -1.235095 0.339266 1.204783 5 1 0 0.003539 2.080246 1.345986 6 1 0 0.580897 2.051497 -1.089490 7 6 0 1.820511 -0.745164 -0.720824 8 6 0 0.442319 -1.274525 -0.520155 9 6 0 0.190477 -1.249070 0.867272 10 6 0 1.411639 -0.706403 1.522079 11 8 0 2.366662 -0.400452 0.531607 12 8 0 1.743082 -0.490330 2.676806 13 8 0 2.535043 -0.558585 -1.692840 14 6 0 -2.018631 -0.238073 -1.116772 15 6 0 -2.281699 -0.322998 0.381220 16 1 0 -2.127662 -1.250940 -1.585537 17 1 0 -2.773116 0.446428 -1.595633 18 1 0 -3.271064 0.164857 0.602923 19 1 0 -2.380604 -1.399202 0.687992 20 1 0 -0.292011 0.133978 -2.455533 21 1 0 -0.491832 -1.908431 1.407983 22 1 0 0.005952 -1.966018 -1.246765 23 1 0 -1.328385 0.221628 2.297040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380851 0.000000 3 C 2.383171 1.393878 0.000000 4 C 1.392120 2.378721 2.700270 0.000000 5 H 1.070920 2.139348 3.363150 2.141300 0.000000 6 H 2.168941 1.105398 2.168763 3.390169 2.503140 7 C 3.419285 2.886017 2.795969 3.771031 3.944114 8 C 3.049448 2.699348 2.141382 2.897145 3.863871 9 C 2.710258 3.037181 2.910907 2.160782 3.368747 10 C 2.922414 3.386769 3.755523 2.863442 3.127167 11 O 3.343648 3.298114 3.685212 3.738047 3.521566 12 O 3.507055 4.260265 4.833343 3.424123 3.377123 13 O 4.288485 3.462119 3.328689 4.839038 4.754619 14 C 2.877932 2.489012 1.493189 2.517313 3.940678 15 C 2.507801 2.897095 2.511527 1.487357 3.453791 16 H 3.852228 3.392652 2.144233 3.333364 4.922666 17 H 3.379041 2.920038 2.116088 3.196768 4.362602 18 H 3.059804 3.561361 3.309643 2.130217 3.865732 19 H 3.373187 3.784300 3.220295 2.145119 4.268917 20 H 3.383942 2.174848 1.101867 3.785428 4.280988 21 H 3.361902 3.875712 3.611605 2.376104 4.019799 22 H 3.889290 3.374755 2.382901 3.586729 4.805687 23 H 2.161173 3.374186 3.791197 1.102528 2.476487 6 7 8 9 10 6 H 0.000000 7 C 3.081212 0.000000 8 C 3.377242 1.489934 0.000000 9 C 3.856823 2.330876 1.410329 0.000000 10 C 3.887986 2.280196 2.330893 1.488119 0.000000 11 O 3.439326 1.409146 2.360785 2.359789 1.409506 12 O 4.690047 3.408053 3.539422 2.502135 1.220629 13 O 3.315908 1.220730 2.503448 3.539482 3.408752 14 C 3.464161 3.892676 2.736139 3.136670 4.353116 15 C 3.999458 4.268589 3.022938 2.684308 3.884496 16 H 4.299819 4.073279 2.782157 3.374914 4.741355 17 H 3.752577 4.825618 3.802283 4.209928 5.344280 18 H 4.610995 5.338968 4.137915 3.748511 4.850944 19 H 4.882340 4.479051 3.073119 2.581693 3.944209 20 H 2.510960 2.871385 2.503759 3.631343 4.407955 21 H 4.803035 3.351409 2.234322 1.092095 2.254128 22 H 4.061493 2.249383 1.093866 2.239915 3.350983 23 H 4.296785 4.467409 3.648350 2.552280 2.994919 11 12 13 14 15 11 O 0.000000 12 O 2.235801 0.000000 13 O 2.236409 4.441359 0.000000 14 C 4.687677 5.348397 4.601144 0.000000 15 C 4.651438 4.636440 5.249593 1.523285 0.000000 16 H 5.040295 5.807646 4.715049 1.121396 2.180123 17 H 5.626693 6.287074 5.403337 1.125654 2.177488 18 H 5.666446 5.465521 6.285282 2.165246 1.125166 19 H 4.853709 4.667571 5.526173 2.176332 1.123434 20 H 4.034497 5.556282 3.008916 2.216285 3.494975 21 H 3.348585 2.935262 4.538630 3.390516 2.602204 22 H 3.344632 4.537586 2.928507 2.664888 3.253182 23 H 4.142114 3.175692 5.608382 3.513101 2.208120 16 17 18 19 20 16 H 0.000000 17 H 1.815977 0.000000 18 H 2.846262 2.271757 0.000000 19 H 2.292356 2.962323 1.801787 0.000000 20 H 2.458557 2.644416 4.269645 4.073649 0.000000 21 H 3.474104 4.446496 3.559604 2.084505 4.374714 22 H 2.275612 3.696596 4.324443 3.124135 2.441288 23 H 4.228677 4.158207 2.578228 2.514615 4.865050 21 22 23 21 H 0.000000 22 H 2.701628 0.000000 23 H 2.455076 4.373193 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 -0.865666 -0.719595 1.440379 2 6 0 -0.845104 0.661101 1.442640 3 6 0 -1.295291 1.332322 0.306994 4 6 0 -1.309247 -1.367864 0.291040 5 1 0 -0.416424 -1.279188 2.235306 6 1 0 -0.351346 1.223016 2.256495 7 6 0 1.438947 1.157009 -0.250368 8 6 0 0.254475 0.687115 -1.022462 9 6 0 0.289760 -0.722728 -1.011248 10 6 0 1.494759 -1.122451 -0.234914 11 8 0 2.153846 0.037459 0.219971 12 8 0 2.007561 -2.188281 0.066711 13 8 0 1.893040 2.251537 0.042873 14 6 0 -2.426051 0.753175 -0.477598 15 6 0 -2.358392 -0.765534 -0.574248 16 1 0 -2.436341 1.204878 -1.503944 17 1 0 -3.376746 1.057633 0.042577 18 1 0 -3.355529 -1.191822 -0.274258 19 1 0 -2.189408 -1.069931 -1.642373 20 1 0 -1.108643 2.410547 0.177747 21 1 0 -0.132464 -1.381446 -1.773147 22 1 0 -0.183034 1.319572 -1.800360 23 1 0 -1.154789 -2.454280 0.184217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595827 0.8594882 0.6526202 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 469.0749512607 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999701 0.017804 0.001504 -0.016701 Ang= 2.80 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) = -0.498585117357E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 -0.010666904 -0.008810766 0.001124076 2 6 0.006667985 0.005522478 -0.017775105 3 6 -0.000053186 -0.006589864 -0.001338470 4 6 0.000338576 -0.006873047 0.005024044 5 1 0.009951373 0.014769282 0.013311999 6 1 -0.001201841 -0.001420376 0.001768232 7 6 0.000064068 0.000185974 0.000774577 8 6 0.000056908 0.001551387 -0.002434220 9 6 -0.001553501 0.002027916 0.000029535 10 6 -0.000136600 0.000116550 -0.000066135 11 8 -0.000002704 -0.000585194 -0.000204786 12 8 0.000050729 0.000081864 -0.000389634 13 8 0.000023174 -0.000177234 0.000375540 14 6 0.004635449 0.000464782 0.000017808 15 6 -0.004122976 0.000232620 -0.002744657 16 1 -0.002025114 0.000132289 -0.000071764 17 1 -0.000759142 -0.001491957 0.000239945 18 1 0.000121770 0.000482152 0.000682334 19 1 -0.001746259 0.000249601 0.000015801 20 1 -0.000830179 0.002484424 -0.001047006 21 1 0.001922726 -0.002078520 0.001164234 22 1 0.000201454 -0.000745909 0.001168801 23 1 -0.000935808 0.000471549 0.000374853 ------------------------------------------------------------------- Cartesian Forces: Max 0.017775105 RMS 0.004334310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022229482 RMS 0.002347245 Search for a saddle point. Step number 35 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 21 24 29 30 31 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07042 0.00017 0.00283 0.00788 0.00955 Eigenvalues --- 0.01282 0.01346 0.01555 0.01852 0.02274 Eigenvalues --- 0.02450 0.02756 0.02873 0.03132 0.03825 Eigenvalues --- 0.04069 0.04185 0.04372 0.04718 0.04847 Eigenvalues --- 0.05277 0.05350 0.05953 0.06126 0.06681 Eigenvalues --- 0.07187 0.07335 0.07584 0.08733 0.09820 Eigenvalues --- 0.10677 0.11289 0.12002 0.12657 0.13043 Eigenvalues --- 0.14305 0.15597 0.16726 0.23051 0.24071 Eigenvalues --- 0.28552 0.29575 0.30790 0.35130 0.35600 Eigenvalues --- 0.37255 0.39151 0.39354 0.39573 0.40661 Eigenvalues --- 0.41110 0.41254 0.42807 0.43181 0.43843 Eigenvalues --- 0.45147 0.45290 0.56476 0.65572 0.72026 Eigenvalues --- 0.78472 1.40090 1.40956 Eigenvectors required to have negative eigenvalues: R9 R6 D66 D68 R1 1 0.49661 0.48467 -0.20078 0.19357 0.17797 D74 D9 D75 D6 D55 1 0.16369 0.16344 0.15362 0.13981 -0.13415 RFO step: Lambda0=3.712499557D-06 Lambda=-3.31034208D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03357774 RMS(Int)= 0.00061012 Iteration 2 RMS(Cart)= 0.00072877 RMS(Int)= 0.00016692 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00016692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60943 0.01460 0.00000 0.03654 0.03665 2.64608 R2 2.63073 0.00561 0.00000 0.00356 0.00360 2.63433 R3 2.02375 0.02223 0.00000 0.06998 0.06998 2.09373 R4 2.63405 0.00304 0.00000 0.00488 0.00493 2.63898 R5 2.08890 -0.00239 0.00000 -0.01653 -0.01653 2.07237 R6 4.04663 0.00055 0.00000 -0.00416 -0.00426 4.04237 R7 2.82172 0.00146 0.00000 -0.00227 -0.00215 2.81957 R8 2.08223 0.00029 0.00000 0.00099 0.00099 2.08322 R9 4.08329 0.00076 0.00000 0.00639 0.00639 4.08968 R10 2.81070 0.00409 0.00000 0.01254 0.01246 2.82315 R11 2.08348 0.00040 0.00000 -0.00043 -0.00043 2.08304 R12 2.81557 -0.00031 0.00000 0.00018 0.00018 2.81575 R13 2.66290 0.00009 0.00000 -0.00123 -0.00113 2.66177 R14 2.30685 -0.00031 0.00000 -0.00012 -0.00012 2.30672 R15 2.66514 0.00199 0.00000 0.00264 0.00238 2.66752 R16 2.06711 -0.00039 0.00000 -0.00020 -0.00020 2.06691 R17 2.81214 -0.00041 0.00000 -0.00042 -0.00047 2.81166 R18 2.06376 0.00063 0.00000 0.00173 0.00173 2.06549 R19 2.66358 0.00031 0.00000 -0.00037 -0.00031 2.66327 R20 2.30666 -0.00034 0.00000 0.00009 0.00009 2.30674 R21 2.87859 0.00236 0.00000 0.00403 0.00408 2.88267 R22 2.11913 0.00011 0.00000 0.00076 0.00076 2.11990 R23 2.12718 -0.00050 0.00000 -0.00034 -0.00034 2.12684 R24 2.12626 0.00024 0.00000 -0.00042 -0.00042 2.12584 R25 2.12298 -0.00008 0.00000 -0.00132 -0.00132 2.12166 A1 2.06203 -0.00143 0.00000 0.00493 0.00470 2.06673 A2 2.11182 0.00022 0.00000 -0.00872 -0.00862 2.10320 A3 2.09806 0.00118 0.00000 0.00237 0.00245 2.10050 A4 2.06616 -0.00176 0.00000 -0.00832 -0.00853 2.05763 A5 2.11313 0.00002 0.00000 -0.00951 -0.00943 2.10370 A6 2.09362 0.00168 0.00000 0.01861 0.01872 2.11235 A7 1.69813 0.00004 0.00000 -0.00315 -0.00305 1.69508 A8 2.07820 0.00037 0.00000 0.00459 0.00423 2.08243 A9 2.10839 -0.00150 0.00000 -0.01720 -0.01719 2.09120 A10 1.67597 -0.00059 0.00000 -0.00083 -0.00088 1.67509 A11 1.67038 0.00155 0.00000 0.03089 0.03096 1.70134 A12 2.03329 0.00075 0.00000 0.00258 0.00254 2.03583 A13 1.69386 -0.00034 0.00000 -0.00558 -0.00549 1.68837 A14 2.11353 -0.00053 0.00000 -0.01106 -0.01131 2.10223 A15 2.08773 -0.00051 0.00000 0.00216 0.00215 2.08988 A16 1.62127 0.00016 0.00000 0.01172 0.01153 1.63280 A17 1.70332 0.00103 0.00000 0.01464 0.01464 1.71796 A18 2.02807 0.00075 0.00000 0.00179 0.00182 2.02989 A19 1.90257 -0.00019 0.00000 0.00093 0.00087 1.90344 A20 2.35037 0.00030 0.00000 0.00086 0.00089 2.35126 A21 2.03025 -0.00011 0.00000 -0.00179 -0.00176 2.02849 A22 1.73007 -0.00039 0.00000 0.01322 0.01351 1.74358 A23 1.89059 0.00148 0.00000 -0.00345 -0.00382 1.88677 A24 1.54863 -0.00001 0.00000 0.01127 0.01130 1.55992 A25 1.86634 -0.00015 0.00000 -0.00084 -0.00087 1.86547 A26 2.09918 0.00092 0.00000 0.00265 0.00246 2.10164 A27 2.20638 -0.00126 0.00000 -0.01193 -0.01193 2.19445 A28 1.85953 0.00082 0.00000 0.01200 0.01167 1.87120 A29 1.77686 -0.00024 0.00000 -0.02186 -0.02178 1.75508 A30 1.52506 0.00030 0.00000 0.01860 0.01862 1.54368 A31 1.86808 -0.00001 0.00000 -0.00066 -0.00049 1.86759 A32 2.19906 -0.00046 0.00000 0.00419 0.00382 2.20288 A33 2.11180 0.00002 0.00000 -0.00946 -0.00934 2.10247 A34 1.90282 -0.00029 0.00000 0.00081 0.00067 1.90349 A35 2.35131 0.00037 0.00000 0.00108 0.00115 2.35246 A36 2.02903 -0.00008 0.00000 -0.00192 -0.00185 2.02718 A37 1.88478 0.00064 0.00000 -0.00010 -0.00010 1.88469 A38 1.96752 0.00233 0.00000 0.01491 0.01426 1.98178 A39 1.90883 0.00080 0.00000 0.01144 0.01180 1.92062 A40 1.86696 -0.00046 0.00000 0.00293 0.00304 1.87001 A41 1.92190 -0.00174 0.00000 -0.01032 -0.01032 1.91157 A42 1.91399 -0.00059 0.00000 -0.00904 -0.00894 1.90505 A43 1.88204 -0.00040 0.00000 -0.01065 -0.01087 1.87117 A44 1.98032 0.00033 0.00000 -0.00030 -0.00117 1.97915 A45 1.89291 -0.00068 0.00000 -0.01138 -0.01099 1.88192 A46 1.91484 0.00050 0.00000 0.00450 0.00463 1.91947 A47 1.89806 0.00119 0.00000 0.01365 0.01378 1.91183 A48 1.91468 -0.00101 0.00000 -0.00691 -0.00650 1.90818 A49 1.85890 -0.00035 0.00000 0.00056 0.00044 1.85934 D1 0.02335 -0.00015 0.00000 -0.02516 -0.02507 -0.00172 D2 -2.96463 0.00011 0.00000 -0.03259 -0.03245 -2.99709 D3 3.00446 -0.00025 0.00000 -0.03494 -0.03492 2.96953 D4 0.01647 0.00002 0.00000 -0.04238 -0.04231 -0.02583 D5 1.13869 -0.00050 0.00000 0.00487 0.00469 1.14338 D6 -0.56649 -0.00037 0.00000 -0.00325 -0.00322 -0.56971 D7 2.93486 0.00037 0.00000 0.01928 0.01915 2.95401 D8 -1.84373 -0.00032 0.00000 0.01564 0.01559 -1.82814 D9 2.73428 -0.00019 0.00000 0.00751 0.00767 2.74196 D10 -0.04755 0.00056 0.00000 0.03004 0.03004 -0.01751 D11 -1.15577 0.00084 0.00000 0.00594 0.00599 -1.14978 D12 0.60850 0.00026 0.00000 0.00421 0.00415 0.61265 D13 -2.92080 -0.00066 0.00000 -0.02458 -0.02446 -2.94526 D14 1.83398 0.00043 0.00000 0.01077 0.01084 1.84482 D15 -2.68494 -0.00015 0.00000 0.00904 0.00901 -2.67593 D16 0.06895 -0.00107 0.00000 -0.01975 -0.01960 0.04935 D17 -0.97790 0.00164 0.00000 0.03699 0.03693 -0.94097 D18 0.96540 0.00176 0.00000 0.04056 0.04045 1.00585 D19 -3.08058 0.00074 0.00000 0.03144 0.03125 -3.04933 D20 -3.07936 0.00138 0.00000 0.03307 0.03336 -3.04600 D21 -1.13607 0.00149 0.00000 0.03664 0.03689 -1.09917 D22 1.10113 0.00047 0.00000 0.02752 0.02769 1.12883 D23 1.15341 0.00044 0.00000 0.02530 0.02538 1.17878 D24 3.09670 0.00056 0.00000 0.02887 0.02890 3.12561 D25 -0.94928 -0.00046 0.00000 0.01975 0.01970 -0.92958 D26 -0.67270 -0.00093 0.00000 0.04356 0.04359 -0.62911 D27 -2.81693 -0.00088 0.00000 0.03823 0.03815 -2.77878 D28 1.43244 -0.00057 0.00000 0.04329 0.04319 1.47563 D29 1.10435 -0.00115 0.00000 0.04043 0.04045 1.14480 D30 -1.03989 -0.00110 0.00000 0.03510 0.03502 -1.00487 D31 -3.07371 -0.00079 0.00000 0.04016 0.04006 -3.03365 D32 2.84023 0.00044 0.00000 0.07550 0.07565 2.91588 D33 0.69599 0.00049 0.00000 0.07018 0.07022 0.76621 D34 -1.33782 0.00080 0.00000 0.07523 0.07526 -1.26256 D35 -1.03471 -0.00108 0.00000 0.03388 0.03390 -1.00081 D36 0.91969 -0.00091 0.00000 0.02846 0.02842 0.94811 D37 3.03397 -0.00084 0.00000 0.02120 0.02111 3.05507 D38 1.09154 -0.00163 0.00000 0.02394 0.02366 1.11520 D39 3.04594 -0.00146 0.00000 0.01852 0.01819 3.06413 D40 -1.12297 -0.00139 0.00000 0.01126 0.01087 -1.11210 D41 3.13214 -0.00071 0.00000 0.02963 0.02965 -3.12139 D42 -1.19664 -0.00054 0.00000 0.02421 0.02418 -1.17246 D43 0.91763 -0.00047 0.00000 0.01695 0.01686 0.93449 D44 0.44749 0.00163 0.00000 0.05521 0.05494 0.50243 D45 -1.66349 0.00038 0.00000 0.04612 0.04599 -1.61749 D46 2.59579 0.00092 0.00000 0.04938 0.04912 2.64491 D47 -1.29821 0.00201 0.00000 0.05624 0.05614 -1.24206 D48 2.87400 0.00077 0.00000 0.04716 0.04720 2.92120 D49 0.85009 0.00130 0.00000 0.05042 0.05033 0.90042 D50 -3.04218 0.00067 0.00000 0.03360 0.03350 -3.00868 D51 1.13003 -0.00058 0.00000 0.02451 0.02455 1.15458 D52 -0.89388 -0.00004 0.00000 0.02777 0.02768 -0.86620 D53 1.95243 0.00101 0.00000 0.01178 0.01155 1.96398 D54 -0.01004 -0.00040 0.00000 0.01055 0.01060 0.00055 D55 -2.69214 0.00096 0.00000 0.03343 0.03351 -2.65863 D56 -1.18910 0.00057 0.00000 0.00978 0.00957 -1.17953 D57 3.13161 -0.00084 0.00000 0.00856 0.00862 3.14023 D58 0.44952 0.00051 0.00000 0.03144 0.03153 0.48105 D59 0.01751 0.00039 0.00000 -0.00955 -0.00961 0.00790 D60 -3.12413 0.00074 0.00000 -0.00797 -0.00804 -3.13218 D61 0.03947 0.00021 0.00000 -0.04014 -0.04035 -0.00088 D62 -1.85098 0.00014 0.00000 -0.02033 -0.02051 -1.87149 D63 1.76775 0.00106 0.00000 -0.00475 -0.00496 1.76279 D64 1.88934 0.00032 0.00000 -0.02697 -0.02702 1.86232 D65 -0.00110 0.00024 0.00000 -0.00716 -0.00719 -0.00829 D66 -2.66556 0.00116 0.00000 0.00842 0.00837 -2.65719 D67 -1.74830 -0.00037 0.00000 -0.04640 -0.04633 -1.79463 D68 2.64443 -0.00044 0.00000 -0.02659 -0.02649 2.61794 D69 -0.02002 0.00047 0.00000 -0.01100 -0.01094 -0.03096 D70 -1.93604 -0.00082 0.00000 -0.00242 -0.00221 -1.93825 D71 1.21433 -0.00039 0.00000 0.00162 0.00179 1.21613 D72 0.01191 -0.00002 0.00000 0.00156 0.00156 0.01347 D73 -3.12090 0.00041 0.00000 0.00560 0.00556 -3.11534 D74 2.70519 -0.00103 0.00000 -0.00874 -0.00877 2.69642 D75 -0.42762 -0.00061 0.00000 -0.00470 -0.00477 -0.43239 D76 -0.01821 -0.00024 0.00000 0.00507 0.00511 -0.01310 D77 3.11643 -0.00057 0.00000 0.00188 0.00196 3.11839 D78 0.14948 -0.00069 0.00000 -0.07041 -0.07064 0.07883 D79 2.25756 -0.00049 0.00000 -0.07541 -0.07565 2.18191 D80 -1.99891 -0.00080 0.00000 -0.07086 -0.07097 -2.06987 D81 2.28639 0.00071 0.00000 -0.05272 -0.05294 2.23345 D82 -1.88871 0.00090 0.00000 -0.05773 -0.05794 -1.94665 D83 0.13801 0.00059 0.00000 -0.05317 -0.05326 0.08474 D84 -1.92851 -0.00120 0.00000 -0.07754 -0.07752 -2.00603 D85 0.17957 -0.00100 0.00000 -0.08255 -0.08252 0.09705 D86 2.20629 -0.00131 0.00000 -0.07799 -0.07785 2.12844 Item Value Threshold Converged? Maximum Force 0.022229 0.000450 NO RMS Force 0.002347 0.000300 NO Maximum Displacement 0.148932 0.001800 NO RMS Displacement 0.033552 0.001200 NO Predicted change in Energy=-1.867050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446548 1.365212 0.686135 2 6 0 -0.162850 1.351036 -0.684997 3 6 0 -0.676639 0.300037 -1.447627 4 6 0 -1.224569 0.335574 1.213237 5 1 0 0.067140 2.079656 1.359376 6 1 0 0.553159 2.062815 -1.113178 7 6 0 1.835722 -0.717905 -0.710143 8 6 0 0.461234 -1.267374 -0.539693 9 6 0 0.186833 -1.263150 0.844961 10 6 0 1.394327 -0.723135 1.526206 11 8 0 2.362561 -0.395802 0.555833 12 8 0 1.709622 -0.525502 2.688781 13 8 0 2.561806 -0.502066 -1.667348 14 6 0 -2.015803 -0.262966 -1.107212 15 6 0 -2.299024 -0.298334 0.391294 16 1 0 -2.118025 -1.295946 -1.532582 17 1 0 -2.785786 0.383289 -1.613349 18 1 0 -3.261294 0.243669 0.605232 19 1 0 -2.452688 -1.362210 0.715466 20 1 0 -0.326171 0.151051 -2.482154 21 1 0 -0.489578 -1.941445 1.371325 22 1 0 0.051823 -1.971319 -1.269868 23 1 0 -1.314891 0.222901 2.306036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400246 0.000000 3 C 2.395931 1.396489 0.000000 4 C 1.394027 2.400355 2.716927 0.000000 5 H 1.107952 2.182486 3.405807 2.175245 0.000000 6 H 2.173383 1.096649 2.175235 3.399395 2.519925 7 C 3.390830 2.876706 2.809279 3.764916 3.903478 8 C 3.042571 2.695675 2.139130 2.912755 3.868383 9 C 2.708262 3.049101 2.906045 2.164163 3.384272 10 C 2.907875 3.408285 3.765563 2.842082 3.105623 11 O 3.318018 3.311919 3.706047 3.719489 3.470236 12 O 3.497779 4.290679 4.846197 3.395314 3.354387 13 O 4.251565 3.438422 3.343527 4.830740 4.695711 14 C 2.886109 2.493331 1.492051 2.523645 3.988808 15 C 2.507187 2.905523 2.524245 1.493948 3.491526 16 H 3.846857 3.398179 2.152202 3.316571 4.953086 17 H 3.424009 2.945872 2.117285 3.229437 4.455777 18 H 3.031040 3.534304 3.301189 2.127525 3.875314 19 H 3.385896 3.816589 3.255209 2.153722 4.314000 20 H 3.395105 2.167120 1.102393 3.807504 4.316430 21 H 3.377177 3.895593 3.606345 2.397920 4.059475 22 H 3.899585 3.380266 2.391927 3.621704 4.829447 23 H 2.164018 3.397965 3.808320 1.102299 2.500743 6 7 8 9 10 6 H 0.000000 7 C 3.088658 0.000000 8 C 3.380458 1.490029 0.000000 9 C 3.876925 2.331196 1.411588 0.000000 10 C 3.928795 2.279498 2.331265 1.487868 0.000000 11 O 3.479128 1.408547 2.361114 2.360016 1.409343 12 O 4.742539 3.406700 3.540041 2.502535 1.220676 13 O 3.304600 1.220666 2.503937 3.539977 3.407443 14 C 3.465381 3.898574 2.732513 3.108529 4.333086 15 C 3.996675 4.299456 3.069984 2.704841 3.887071 16 H 4.311891 4.079541 2.763915 3.311519 4.692645 17 H 3.770880 4.835985 3.797442 4.194105 5.343625 18 H 4.562048 5.351113 4.177478 3.770617 4.843316 19 H 4.910178 4.564860 3.174171 2.644552 3.983119 20 H 2.510410 2.927267 2.530828 3.651415 4.448737 21 H 4.826402 3.352101 2.238394 1.093012 2.248858 22 H 4.068185 2.250919 1.093761 2.234331 3.343398 23 H 4.308819 4.461929 3.670656 2.568708 2.973715 11 12 13 14 15 11 O 0.000000 12 O 2.234417 0.000000 13 O 2.234620 4.438764 0.000000 14 C 4.685449 5.325155 4.617946 0.000000 15 C 4.665506 4.625936 5.282724 1.525446 0.000000 16 H 5.024678 5.750163 4.748602 1.121801 2.174693 17 H 5.640728 6.288316 5.420656 1.125476 2.172589 18 H 5.660310 5.444520 6.295175 2.177244 1.124945 19 H 4.913863 4.681759 5.618077 2.172869 1.122734 20 H 4.093616 5.598280 3.070974 2.217371 3.514370 21 H 3.344957 2.928663 4.540516 3.360030 2.633319 22 H 3.339903 4.528751 2.935424 2.687006 3.329387 23 H 4.119424 3.139152 5.598405 3.518182 2.215049 16 17 18 19 20 16 H 0.000000 17 H 1.808939 0.000000 18 H 2.871886 2.273258 0.000000 19 H 2.273787 2.929351 1.801344 0.000000 20 H 2.491231 2.618867 4.260925 4.127566 0.000000 21 H 3.391340 4.425522 3.611652 2.149294 4.388000 22 H 2.287660 3.703267 4.404420 3.253481 2.473251 23 H 4.205581 4.189372 2.584889 2.517354 4.889734 21 22 23 21 H 0.000000 22 H 2.696276 0.000000 23 H 2.497843 4.412437 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 -0.843472 -0.683824 1.449805 2 6 0 -0.847435 0.716252 1.428344 3 6 0 -1.304078 1.350617 0.271088 4 6 0 -1.295338 -1.365835 0.321094 5 1 0 -0.343385 -1.232268 2.272412 6 1 0 -0.376723 1.287198 2.237719 7 6 0 1.449043 1.147577 -0.249627 8 6 0 0.262793 0.692413 -1.027973 9 6 0 0.280278 -0.718998 -1.014060 10 6 0 1.481215 -1.131668 -0.238686 11 8 0 2.154547 0.020381 0.214806 12 8 0 1.985052 -2.202298 0.061229 13 8 0 1.912648 2.235865 0.051583 14 6 0 -2.419242 0.736500 -0.507041 15 6 0 -2.379775 -0.788279 -0.528792 16 1 0 -2.414678 1.126714 -1.558777 17 1 0 -3.381428 1.074186 -0.030741 18 1 0 -3.361022 -1.195373 -0.158753 19 1 0 -2.266282 -1.142034 -1.588277 20 1 0 -1.150505 2.434757 0.143315 21 1 0 -0.138491 -1.377589 -1.779283 22 1 0 -0.150542 1.318289 -1.824054 23 1 0 -1.138849 -2.453995 0.240582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568634 0.8593215 0.6516055 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 468.6698951518 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006090 -0.001203 0.001735 Ang= 0.74 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) = -0.512207973611E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 0.002533310 0.002948723 -0.002851639 2 6 -0.003981490 -0.000612073 0.007311894 3 6 0.001220491 -0.001327116 0.001885652 4 6 0.000845422 -0.003576212 -0.002282601 5 1 -0.002368860 -0.002733958 -0.003526224 6 1 0.002237113 0.000757494 -0.000670130 7 6 0.000087890 -0.000017293 0.000147446 8 6 -0.001248814 0.000989649 -0.000924304 9 6 -0.001148870 0.001911864 0.000630469 10 6 0.000208141 0.000033493 0.000007446 11 8 -0.000075895 -0.000119734 -0.000109659 12 8 -0.000091421 0.000177744 0.000003570 13 8 0.000050834 -0.000285806 0.000036118 14 6 0.001170386 0.000307335 0.001860470 15 6 0.002225836 0.001674664 -0.000592699 16 1 -0.000350141 0.000222671 -0.000635232 17 1 -0.000448242 -0.000617886 -0.000208709 18 1 0.000119458 0.000346950 -0.000544802 19 1 -0.000792028 0.000330566 0.000809571 20 1 -0.000792869 0.000405132 -0.000333862 21 1 0.000903567 -0.000716096 -0.000070260 22 1 0.000002644 0.000117172 0.000170197 23 1 -0.000306459 -0.000217284 -0.000112711 ------------------------------------------------------------------- Cartesian Forces: Max 0.007311894 RMS 0.001603880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006449897 RMS 0.000785845 Search for a saddle point. Step number 36 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 11 21 24 28 29 31 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06965 -0.00185 0.00305 0.00789 0.00936 Eigenvalues --- 0.01257 0.01379 0.01739 0.01870 0.02208 Eigenvalues --- 0.02422 0.02798 0.02859 0.03132 0.03856 Eigenvalues --- 0.04102 0.04192 0.04375 0.04719 0.04846 Eigenvalues --- 0.05277 0.05347 0.06007 0.06139 0.06721 Eigenvalues --- 0.07197 0.07343 0.07691 0.08742 0.09885 Eigenvalues --- 0.10732 0.11310 0.12032 0.12575 0.13044 Eigenvalues --- 0.14319 0.15616 0.16865 0.23213 0.24132 Eigenvalues --- 0.28576 0.29862 0.31854 0.35144 0.35876 Eigenvalues --- 0.37293 0.39160 0.39360 0.39591 0.40761 Eigenvalues --- 0.41111 0.41266 0.42944 0.43328 0.43856 Eigenvalues --- 0.45195 0.45340 0.56489 0.65645 0.72093 Eigenvalues --- 0.78535 1.40091 1.40957 Eigenvectors required to have negative eigenvalues: R6 R9 D68 D66 R1 1 -0.50125 -0.48456 -0.21996 0.18883 -0.17244 D55 D74 D58 D75 D9 1 0.16786 -0.15567 0.15041 -0.14242 -0.14234 RFO step: Lambda0=1.245099058D-04 Lambda=-1.97597310D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07467159 RMS(Int)= 0.00262463 Iteration 2 RMS(Cart)= 0.00355358 RMS(Int)= 0.00069625 Iteration 3 RMS(Cart)= 0.00000600 RMS(Int)= 0.00069623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64608 -0.00645 0.00000 -0.01559 -0.01520 2.63088 R2 2.63433 -0.00009 0.00000 -0.00449 -0.00440 2.62993 R3 2.09373 -0.00500 0.00000 -0.04022 -0.04022 2.05350 R4 2.63898 -0.00024 0.00000 -0.00740 -0.00713 2.63185 R5 2.07237 0.00221 0.00000 0.02860 0.02860 2.10097 R6 4.04237 -0.00140 0.00000 0.03942 0.03907 4.08144 R7 2.81957 -0.00105 0.00000 -0.01122 -0.01170 2.80787 R8 2.08322 0.00001 0.00000 0.00192 0.00192 2.08514 R9 4.08968 -0.00152 0.00000 0.06183 0.06196 4.15163 R10 2.82315 -0.00243 0.00000 -0.03015 -0.02972 2.79343 R11 2.08304 -0.00006 0.00000 0.00126 0.00126 2.08430 R12 2.81575 0.00000 0.00000 0.00048 0.00019 2.81594 R13 2.66177 -0.00014 0.00000 0.00149 0.00175 2.66351 R14 2.30672 -0.00005 0.00000 -0.00024 -0.00024 2.30648 R15 2.66752 -0.00041 0.00000 -0.00657 -0.00728 2.66023 R16 2.06691 -0.00019 0.00000 -0.00065 -0.00065 2.06626 R17 2.81166 0.00010 0.00000 -0.00170 -0.00167 2.80999 R18 2.06549 -0.00015 0.00000 -0.00119 -0.00119 2.06431 R19 2.66327 -0.00010 0.00000 0.00288 0.00333 2.66661 R20 2.30674 0.00001 0.00000 0.00009 0.00009 2.30684 R21 2.88267 -0.00187 0.00000 -0.00349 -0.00355 2.87913 R22 2.11990 0.00007 0.00000 0.00270 0.00270 2.12260 R23 2.12684 0.00005 0.00000 0.00287 0.00287 2.12971 R24 2.12584 -0.00004 0.00000 0.00227 0.00227 2.12811 R25 2.12166 0.00003 0.00000 0.00052 0.00052 2.12218 A1 2.06673 0.00049 0.00000 -0.00539 -0.00645 2.06027 A2 2.10320 -0.00080 0.00000 -0.00494 -0.00454 2.09866 A3 2.10050 0.00032 0.00000 0.00669 0.00707 2.10757 A4 2.05763 0.00035 0.00000 0.00560 0.00467 2.06230 A5 2.10370 -0.00011 0.00000 0.00524 0.00549 2.10920 A6 2.11235 -0.00026 0.00000 -0.01422 -0.01388 2.09846 A7 1.69508 -0.00016 0.00000 -0.01532 -0.01526 1.67982 A8 2.08243 -0.00023 0.00000 0.02255 0.02152 2.10395 A9 2.09120 0.00036 0.00000 -0.01956 -0.01957 2.07163 A10 1.67509 0.00057 0.00000 -0.01022 -0.01099 1.66410 A11 1.70134 -0.00001 0.00000 0.06262 0.06358 1.76492 A12 2.03583 -0.00029 0.00000 -0.01773 -0.01710 2.01873 A13 1.68837 -0.00011 0.00000 -0.00419 -0.00431 1.68406 A14 2.10223 -0.00030 0.00000 0.00288 0.00216 2.10439 A15 2.08988 0.00028 0.00000 0.00658 0.00686 2.09674 A16 1.63280 0.00093 0.00000 0.00656 0.00593 1.63873 A17 1.71796 -0.00026 0.00000 -0.00585 -0.00528 1.71268 A18 2.02989 -0.00018 0.00000 -0.00820 -0.00770 2.02219 A19 1.90344 0.00010 0.00000 -0.00067 -0.00138 1.90206 A20 2.35126 -0.00009 0.00000 0.00108 0.00143 2.35269 A21 2.02849 0.00000 0.00000 -0.00041 -0.00005 2.02843 A22 1.74358 0.00012 0.00000 0.03881 0.03932 1.78290 A23 1.88677 -0.00022 0.00000 -0.02375 -0.02581 1.86096 A24 1.55992 0.00024 0.00000 -0.00822 -0.00751 1.55241 A25 1.86547 -0.00008 0.00000 -0.00076 -0.00014 1.86533 A26 2.10164 -0.00009 0.00000 0.00899 0.00891 2.11055 A27 2.19445 0.00009 0.00000 -0.00932 -0.00975 2.18470 A28 1.87120 -0.00064 0.00000 0.01196 0.00984 1.88105 A29 1.75508 0.00020 0.00000 -0.05176 -0.05016 1.70492 A30 1.54368 0.00050 0.00000 0.01888 0.01881 1.56250 A31 1.86759 0.00013 0.00000 0.00478 0.00458 1.87217 A32 2.20288 -0.00003 0.00000 0.01050 0.01057 2.21345 A33 2.10247 -0.00015 0.00000 -0.00818 -0.00809 2.09438 A34 1.90349 -0.00009 0.00000 -0.00348 -0.00372 1.89977 A35 2.35246 0.00002 0.00000 0.00159 0.00168 2.35414 A36 2.02718 0.00007 0.00000 0.00181 0.00192 2.02910 A37 1.88469 -0.00004 0.00000 0.00034 0.00030 1.88499 A38 1.98178 -0.00058 0.00000 0.00372 -0.00005 1.98173 A39 1.92062 0.00020 0.00000 0.00802 0.00906 1.92968 A40 1.87001 0.00033 0.00000 0.00444 0.00560 1.87561 A41 1.91157 0.00058 0.00000 0.00807 0.00894 1.92052 A42 1.90505 -0.00006 0.00000 0.00093 0.00219 1.90724 A43 1.87117 -0.00048 0.00000 -0.02740 -0.02793 1.84324 A44 1.97915 0.00006 0.00000 0.00189 -0.00094 1.97820 A45 1.88192 0.00022 0.00000 0.00330 0.00407 1.88599 A46 1.91947 -0.00032 0.00000 -0.00882 -0.00786 1.91161 A47 1.91183 -0.00043 0.00000 -0.00505 -0.00396 1.90788 A48 1.90818 0.00057 0.00000 0.00734 0.00794 1.91611 A49 1.85934 -0.00013 0.00000 0.00118 0.00076 1.86011 D1 -0.00172 0.00012 0.00000 -0.04318 -0.04331 -0.04503 D2 -2.99709 0.00029 0.00000 -0.01611 -0.01589 -3.01298 D3 2.96953 0.00030 0.00000 -0.06655 -0.06669 2.90285 D4 -0.02583 0.00047 0.00000 -0.03948 -0.03927 -0.06511 D5 1.14338 0.00050 0.00000 0.01666 0.01600 1.15938 D6 -0.56971 -0.00046 0.00000 0.01091 0.01121 -0.55849 D7 2.95401 0.00019 0.00000 0.00888 0.00885 2.96286 D8 -1.82814 0.00043 0.00000 0.04117 0.04068 -1.78746 D9 2.74196 -0.00053 0.00000 0.03542 0.03589 2.77785 D10 -0.01751 0.00013 0.00000 0.03339 0.03354 0.01602 D11 -1.14978 -0.00039 0.00000 -0.00985 -0.00888 -1.15866 D12 0.61265 0.00013 0.00000 -0.02562 -0.02621 0.58644 D13 -2.94526 -0.00038 0.00000 -0.06933 -0.06918 -3.01445 D14 1.84482 -0.00055 0.00000 -0.03535 -0.03443 1.81040 D15 -2.67593 -0.00003 0.00000 -0.05112 -0.05176 -2.72769 D16 0.04935 -0.00053 0.00000 -0.09482 -0.09473 -0.04538 D17 -0.94097 -0.00028 0.00000 0.08217 0.08243 -0.85854 D18 1.00585 -0.00039 0.00000 0.09012 0.08994 1.09579 D19 -3.04933 -0.00025 0.00000 0.07107 0.07100 -2.97833 D20 -3.04600 -0.00013 0.00000 0.06413 0.06540 -2.98060 D21 -1.09917 -0.00024 0.00000 0.07208 0.07291 -1.02627 D22 1.12883 -0.00009 0.00000 0.05303 0.05397 1.18279 D23 1.17878 0.00006 0.00000 0.07262 0.07307 1.25186 D24 3.12561 -0.00006 0.00000 0.08058 0.08058 -3.07700 D25 -0.92958 0.00009 0.00000 0.06152 0.06164 -0.86794 D26 -0.62911 0.00014 0.00000 0.12615 0.12623 -0.50288 D27 -2.77878 -0.00034 0.00000 0.10683 0.10753 -2.67125 D28 1.47563 -0.00006 0.00000 0.13266 0.13283 1.60846 D29 1.14480 0.00024 0.00000 0.10720 0.10627 1.25106 D30 -1.00487 -0.00024 0.00000 0.08788 0.08756 -0.91731 D31 -3.03365 0.00004 0.00000 0.11371 0.11286 -2.92078 D32 2.91588 0.00048 0.00000 0.16932 0.16891 3.08479 D33 0.76621 -0.00001 0.00000 0.15000 0.15021 0.91642 D34 -1.26256 0.00027 0.00000 0.17584 0.17551 -1.08705 D35 -1.00081 0.00012 0.00000 0.07648 0.07701 -0.92380 D36 0.94811 0.00013 0.00000 0.06450 0.06479 1.01290 D37 3.05507 0.00010 0.00000 0.05584 0.05617 3.11124 D38 1.11520 -0.00004 0.00000 0.07996 0.07962 1.19482 D39 3.06413 -0.00003 0.00000 0.06798 0.06740 3.13153 D40 -1.11210 -0.00007 0.00000 0.05932 0.05878 -1.05332 D41 -3.12139 -0.00008 0.00000 0.07203 0.07214 -3.04925 D42 -1.17246 -0.00007 0.00000 0.06005 0.05992 -1.11255 D43 0.93449 -0.00011 0.00000 0.05139 0.05130 0.98579 D44 0.50243 0.00024 0.00000 0.09044 0.09057 0.59300 D45 -1.61749 0.00059 0.00000 0.09328 0.09332 -1.52418 D46 2.64491 0.00079 0.00000 0.09473 0.09434 2.73925 D47 -1.24206 -0.00014 0.00000 0.09088 0.09165 -1.15042 D48 2.92120 0.00021 0.00000 0.09372 0.09439 3.01559 D49 0.90042 0.00041 0.00000 0.09517 0.09542 0.99584 D50 -3.00868 -0.00030 0.00000 0.09542 0.09580 -2.91289 D51 1.15458 0.00005 0.00000 0.09826 0.09855 1.25312 D52 -0.86620 0.00025 0.00000 0.09971 0.09957 -0.76663 D53 1.96398 -0.00034 0.00000 0.01845 0.01688 1.98086 D54 0.00055 -0.00012 0.00000 0.02906 0.02925 0.02981 D55 -2.65863 -0.00001 0.00000 0.03427 0.03440 -2.62423 D56 -1.17953 -0.00035 0.00000 0.01838 0.01708 -1.16244 D57 3.14023 -0.00013 0.00000 0.02899 0.02945 -3.11350 D58 0.48105 -0.00001 0.00000 0.03420 0.03459 0.51564 D59 0.00790 -0.00002 0.00000 -0.03206 -0.03241 -0.02451 D60 -3.13218 -0.00002 0.00000 -0.03200 -0.03257 3.11844 D61 -0.00088 0.00021 0.00000 -0.09939 -0.09838 -0.09926 D62 -1.87149 0.00020 0.00000 -0.04806 -0.04784 -1.91933 D63 1.76279 0.00035 0.00000 -0.05998 -0.06006 1.70274 D64 1.86232 0.00022 0.00000 -0.06569 -0.06488 1.79744 D65 -0.00829 0.00021 0.00000 -0.01436 -0.01434 -0.02263 D66 -2.65719 0.00036 0.00000 -0.02628 -0.02656 -2.68375 D67 -1.79463 0.00003 0.00000 -0.06454 -0.06349 -1.85812 D68 2.61794 0.00001 0.00000 -0.01320 -0.01295 2.60499 D69 -0.03096 0.00017 0.00000 -0.02512 -0.02516 -0.05613 D70 -1.93825 0.00035 0.00000 0.00148 0.00273 -1.93552 D71 1.21613 0.00035 0.00000 0.01044 0.01155 1.22767 D72 0.01347 -0.00023 0.00000 -0.00480 -0.00505 0.00842 D73 -3.11534 -0.00023 0.00000 0.00417 0.00377 -3.11157 D74 2.69642 -0.00034 0.00000 0.01233 0.01216 2.70858 D75 -0.43239 -0.00033 0.00000 0.02130 0.02098 -0.41141 D76 -0.01310 0.00016 0.00000 0.02311 0.02348 0.01038 D77 3.11839 0.00015 0.00000 0.01602 0.01652 3.13490 D78 0.07883 -0.00024 0.00000 -0.14654 -0.14639 -0.06755 D79 2.18191 -0.00022 0.00000 -0.14465 -0.14463 2.03728 D80 -2.06987 -0.00030 0.00000 -0.14190 -0.14145 -2.21132 D81 2.23345 0.00004 0.00000 -0.12733 -0.12768 2.10577 D82 -1.94665 0.00006 0.00000 -0.12544 -0.12593 -2.07258 D83 0.08474 -0.00002 0.00000 -0.12270 -0.12274 -0.03800 D84 -2.00603 -0.00024 0.00000 -0.15521 -0.15500 -2.16103 D85 0.09705 -0.00023 0.00000 -0.15332 -0.15325 -0.05620 D86 2.12844 -0.00030 0.00000 -0.15058 -0.15006 1.97838 Item Value Threshold Converged? Maximum Force 0.006450 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.306356 0.001800 NO RMS Displacement 0.074668 0.001200 NO Predicted change in Energy=-1.073873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413043 1.362301 0.665651 2 6 0 -0.186095 1.349609 -0.707871 3 6 0 -0.717464 0.299241 -1.452201 4 6 0 -1.204158 0.353649 1.207482 5 1 0 0.158203 2.026400 1.308687 6 1 0 0.534006 2.057373 -1.173264 7 6 0 1.873507 -0.662990 -0.676794 8 6 0 0.507613 -1.250634 -0.579367 9 6 0 0.180557 -1.299829 0.788963 10 6 0 1.350561 -0.774692 1.541587 11 8 0 2.356518 -0.407840 0.622515 12 8 0 1.616361 -0.621020 2.723071 13 8 0 2.621599 -0.373523 -1.596730 14 6 0 -2.014105 -0.317282 -1.069576 15 6 0 -2.308171 -0.239095 0.423298 16 1 0 -2.060683 -1.384866 -1.415612 17 1 0 -2.825230 0.221173 -1.637257 18 1 0 -3.229499 0.386891 0.589142 19 1 0 -2.541605 -1.263853 0.818934 20 1 0 -0.443087 0.212826 -2.517452 21 1 0 -0.513715 -1.991392 1.271694 22 1 0 0.138258 -1.943251 -1.340565 23 1 0 -1.269967 0.228889 2.301392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392203 0.000000 3 C 2.389156 1.392714 0.000000 4 C 1.391698 2.386832 2.704394 0.000000 5 H 1.086666 2.154784 3.372295 2.159714 0.000000 6 H 2.182117 1.111785 2.176008 3.404679 2.510432 7 C 3.336506 2.879841 2.870588 3.749143 3.757289 8 C 3.037286 2.694254 2.159806 2.949019 3.798129 9 C 2.730294 3.065040 2.895908 2.196949 3.366662 10 C 2.905909 3.454567 3.793788 2.812716 3.053208 11 O 3.287207 3.365032 3.775418 3.687881 3.350962 12 O 3.505000 4.347826 4.870987 3.346986 3.336996 13 O 4.164193 3.412096 3.409229 4.798833 4.502155 14 C 2.897484 2.500195 1.485860 2.508218 3.983453 15 C 2.492933 2.882140 2.517469 1.478221 3.464012 16 H 3.820117 3.390033 2.154481 3.261394 4.897141 17 H 3.524799 3.016978 2.117314 3.276884 4.564899 18 H 2.981560 3.445486 3.238067 2.117889 3.831743 19 H 3.383926 3.835328 3.305874 2.134490 4.284224 20 H 3.384426 2.152418 1.103408 3.804497 4.276674 21 H 3.409499 3.897217 3.564844 2.445414 4.073756 22 H 3.905830 3.368744 2.402809 3.683799 4.772532 23 H 2.166700 3.389167 3.794689 1.102966 2.501234 6 7 8 9 10 6 H 0.000000 7 C 3.072641 0.000000 8 C 3.361000 1.490129 0.000000 9 C 3.904622 2.328109 1.407734 0.000000 10 C 4.007215 2.281922 2.331422 1.486984 0.000000 11 O 3.552978 1.409470 2.360779 2.357574 1.411107 12 O 4.850434 3.409834 3.540033 2.502616 1.220725 13 O 3.232124 1.220538 2.504654 3.536702 3.409620 14 C 3.484624 3.922667 2.733223 3.039096 4.283500 15 C 3.987574 4.344690 3.155501 2.729952 3.863128 16 H 4.317424 4.067531 2.704342 3.144923 4.555647 17 H 3.856344 4.876717 3.793835 4.151476 5.341726 18 H 4.478901 5.361484 4.244161 3.809650 4.820101 19 H 4.945581 4.700155 3.354571 2.722565 3.988792 20 H 2.482721 3.085723 2.608010 3.689097 4.546225 21 H 4.844382 3.355606 2.240147 1.092383 2.242483 22 H 4.023630 2.256269 1.093418 2.225011 3.337965 23 H 4.320984 4.421139 3.694259 2.593924 2.907172 11 12 13 14 15 11 O 0.000000 12 O 2.237323 0.000000 13 O 2.235284 4.442121 0.000000 14 C 4.687613 5.258965 4.665919 0.000000 15 C 4.671990 4.564732 5.329280 1.523569 0.000000 16 H 4.961875 5.588632 4.793682 1.123229 2.180741 17 H 5.687947 6.280883 5.479348 1.126996 2.173726 18 H 5.642366 5.389981 6.292187 2.173566 1.126147 19 H 4.976238 4.618187 5.769471 2.177320 1.123008 20 H 4.252342 5.692074 3.253281 2.201239 3.511521 21 H 3.341753 2.919185 4.547037 3.245821 2.647715 22 H 3.336443 4.521750 2.949008 2.711065 3.464157 23 H 4.046659 3.038264 5.540987 3.495063 2.196386 16 17 18 19 20 16 H 0.000000 17 H 1.792489 0.000000 18 H 2.919639 2.268865 0.000000 19 H 2.288913 2.884202 1.803042 0.000000 20 H 2.526516 2.539570 4.176758 4.209017 0.000000 21 H 3.159524 4.324412 3.673906 2.201508 4.384197 22 H 2.269971 3.681714 4.527154 3.508089 2.524221 23 H 4.128626 4.234603 2.607015 2.458256 4.889299 21 22 23 21 H 0.000000 22 H 2.692821 0.000000 23 H 2.561610 4.468237 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 -0.812854 -0.575842 1.480509 2 6 0 -0.875312 0.811503 1.382515 3 6 0 -1.347080 1.366000 0.195241 4 6 0 -1.277003 -1.329229 0.406360 5 1 0 -0.252885 -1.042985 2.286150 6 1 0 -0.408581 1.459245 2.156245 7 6 0 1.479470 1.127117 -0.245021 8 6 0 0.294163 0.702923 -1.042262 9 6 0 0.270654 -0.704472 -1.022283 10 6 0 1.454211 -1.154663 -0.242768 11 8 0 2.164699 -0.020045 0.203405 12 8 0 1.924955 -2.239793 0.058998 13 8 0 1.956074 2.202160 0.081851 14 6 0 -2.401777 0.677554 -0.593071 15 6 0 -2.391246 -0.837365 -0.431297 16 1 0 -2.322332 0.949085 -1.680087 17 1 0 -3.397027 1.081280 -0.251600 18 1 0 -3.357356 -1.167946 0.043629 19 1 0 -2.346480 -1.327166 -1.440871 20 1 0 -1.286943 2.459507 0.060568 21 1 0 -0.170644 -1.362618 -1.774215 22 1 0 -0.090853 1.327878 -1.852669 23 1 0 -1.092076 -2.416016 0.371282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571769 0.8582106 0.6514512 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 468.6248728182 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.014950 0.000258 0.003571 Ang= 1.76 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) = -0.504027912366E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-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 -0.005085570 -0.007413729 0.002960532 2 6 0.005761177 0.002422950 -0.010646938 3 6 0.000381372 0.006341825 -0.004989478 4 6 0.005060367 0.004411768 0.006328046 5 1 0.003838614 0.007267250 0.006143758 6 1 -0.004308681 -0.004468594 0.003646885 7 6 0.000610135 0.000539573 0.000284293 8 6 -0.002098956 -0.002671056 0.003428126 9 6 0.002850931 -0.000383597 0.000115466 10 6 0.001481983 -0.000245996 -0.001248014 11 8 -0.001009687 0.000862638 -0.000130232 12 8 0.000010033 0.000331846 -0.000578497 13 8 -0.000017595 -0.000748075 0.000456370 14 6 -0.004217553 -0.001677088 0.000208979 15 6 -0.004889109 -0.004662352 -0.005196347 16 1 0.001171881 0.000053448 0.000506820 17 1 0.000031553 0.000587544 0.000737643 18 1 0.000083834 0.000104341 -0.000088569 19 1 -0.001442463 -0.000275307 -0.000402841 20 1 0.001740307 -0.003056281 0.000607695 21 1 -0.001021009 0.000851938 -0.000914692 22 1 -0.000105325 0.001679591 -0.001433564 23 1 0.001173761 0.000147362 0.000204560 ------------------------------------------------------------------- Cartesian Forces: Max 0.010646938 RMS 0.003204324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010094744 RMS 0.001532438 Search for a saddle point. Step number 37 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 12 19 25 27 28 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06973 -0.00030 0.00171 0.00804 0.00953 Eigenvalues --- 0.01270 0.01374 0.01744 0.01837 0.02351 Eigenvalues --- 0.02438 0.02783 0.02920 0.03057 0.03850 Eigenvalues --- 0.04089 0.04193 0.04406 0.04753 0.04858 Eigenvalues --- 0.05280 0.05304 0.06018 0.06149 0.06725 Eigenvalues --- 0.07190 0.07354 0.07737 0.08793 0.09865 Eigenvalues --- 0.10762 0.11228 0.12051 0.12554 0.13052 Eigenvalues --- 0.14309 0.15645 0.16918 0.23555 0.24151 Eigenvalues --- 0.28603 0.30111 0.32842 0.35159 0.35924 Eigenvalues --- 0.37393 0.39180 0.39367 0.39638 0.40845 Eigenvalues --- 0.41118 0.41270 0.42968 0.43525 0.43867 Eigenvalues --- 0.45192 0.45350 0.56516 0.65662 0.72172 Eigenvalues --- 0.78560 1.40095 1.40965 Eigenvectors required to have negative eigenvalues: R6 R9 D68 D66 R1 1 -0.49871 -0.48726 -0.21809 0.19543 -0.17307 D55 D74 D58 D75 D15 1 0.16919 -0.16063 0.15052 -0.14491 0.14044 RFO step: Lambda0=1.067704116D-04 Lambda=-2.13443431D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11797028 RMS(Int)= 0.00533900 Iteration 2 RMS(Cart)= 0.00728661 RMS(Int)= 0.00177497 Iteration 3 RMS(Cart)= 0.00001801 RMS(Int)= 0.00177493 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00177493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63088 0.00815 0.00000 0.00616 0.00698 2.63787 R2 2.62993 -0.00131 0.00000 0.00431 0.00456 2.63449 R3 2.05350 0.01009 0.00000 -0.00077 -0.00077 2.05273 R4 2.63185 -0.00011 0.00000 -0.00315 -0.00262 2.62923 R5 2.10097 -0.00716 0.00000 0.00053 0.00053 2.10150 R6 4.08144 0.00047 0.00000 0.04275 0.04247 4.12391 R7 2.80787 0.00382 0.00000 -0.00136 -0.00162 2.80625 R8 2.08514 0.00009 0.00000 -0.00273 -0.00273 2.08240 R9 4.15163 0.00072 0.00000 -0.09370 -0.09402 4.05762 R10 2.79343 0.00946 0.00000 0.00023 0.00064 2.79407 R11 2.08430 0.00012 0.00000 -0.00049 -0.00049 2.08382 R12 2.81594 0.00042 0.00000 -0.00915 -0.00946 2.80648 R13 2.66351 -0.00105 0.00000 0.00197 0.00214 2.66566 R14 2.30648 -0.00053 0.00000 0.00046 0.00046 2.30694 R15 2.66023 -0.00057 0.00000 -0.00444 -0.00587 2.65437 R16 2.06626 -0.00003 0.00000 -0.00150 -0.00150 2.06476 R17 2.80999 0.00034 0.00000 0.01084 0.01093 2.82092 R18 2.06431 -0.00029 0.00000 0.00309 0.00309 2.06739 R19 2.66661 -0.00107 0.00000 -0.00291 -0.00249 2.66412 R20 2.30684 -0.00052 0.00000 -0.00041 -0.00041 2.30642 R21 2.87913 0.00019 0.00000 0.00450 0.00470 2.88382 R22 2.12260 -0.00026 0.00000 -0.00156 -0.00156 2.12103 R23 2.12971 -0.00011 0.00000 -0.00070 -0.00070 2.12901 R24 2.12811 -0.00002 0.00000 0.00243 0.00243 2.13054 R25 2.12218 0.00041 0.00000 -0.00331 -0.00331 2.11887 A1 2.06027 -0.00058 0.00000 -0.00416 -0.00614 2.05414 A2 2.09866 0.00057 0.00000 -0.00596 -0.00661 2.09205 A3 2.10757 0.00001 0.00000 0.02377 0.02346 2.13103 A4 2.06230 0.00038 0.00000 0.00489 0.00423 2.06654 A5 2.10920 -0.00101 0.00000 -0.00864 -0.00852 2.10068 A6 2.09846 0.00060 0.00000 0.00318 0.00349 2.10196 A7 1.67982 -0.00066 0.00000 0.02402 0.02192 1.70174 A8 2.10395 -0.00002 0.00000 -0.01081 -0.01101 2.09294 A9 2.07163 0.00073 0.00000 0.01877 0.01790 2.08953 A10 1.66410 -0.00035 0.00000 -0.02959 -0.03090 1.63320 A11 1.76492 -0.00043 0.00000 -0.08887 -0.08521 1.67970 A12 2.01873 -0.00007 0.00000 0.03251 0.02937 2.04810 A13 1.68406 -0.00015 0.00000 0.00482 0.00395 1.68800 A14 2.10439 -0.00030 0.00000 -0.02468 -0.02520 2.07919 A15 2.09674 -0.00060 0.00000 -0.00220 -0.00248 2.09426 A16 1.63873 -0.00076 0.00000 0.06738 0.06576 1.70449 A17 1.71268 0.00057 0.00000 -0.01196 -0.00948 1.70321 A18 2.02219 0.00103 0.00000 0.00497 0.00393 2.02612 A19 1.90206 0.00046 0.00000 -0.00194 -0.00293 1.89913 A20 2.35269 -0.00017 0.00000 0.00154 0.00200 2.35469 A21 2.02843 -0.00028 0.00000 0.00039 0.00088 2.02932 A22 1.78290 -0.00027 0.00000 -0.07295 -0.06928 1.71361 A23 1.86096 0.00112 0.00000 0.01942 0.01182 1.87278 A24 1.55241 -0.00110 0.00000 -0.01762 -0.01415 1.53826 A25 1.86533 -0.00039 0.00000 0.01108 0.01120 1.87652 A26 2.11055 -0.00032 0.00000 0.02248 0.02015 2.13069 A27 2.18470 0.00088 0.00000 0.00225 0.00224 2.18694 A28 1.88105 0.00073 0.00000 0.00254 -0.00541 1.87564 A29 1.70492 -0.00006 0.00000 0.07311 0.07703 1.78194 A30 1.56250 -0.00072 0.00000 -0.03158 -0.02834 1.53416 A31 1.87217 -0.00025 0.00000 -0.00949 -0.00972 1.86245 A32 2.21345 -0.00059 0.00000 0.00410 0.00471 2.21816 A33 2.09438 0.00095 0.00000 -0.01168 -0.01226 2.08211 A34 1.89977 0.00041 0.00000 0.00265 0.00217 1.90194 A35 2.35414 0.00012 0.00000 -0.00367 -0.00366 2.35048 A36 2.02910 -0.00052 0.00000 0.00162 0.00157 2.03067 A37 1.88499 -0.00022 0.00000 -0.00042 -0.00071 1.88427 A38 1.98173 0.00104 0.00000 -0.00397 -0.00471 1.97701 A39 1.92968 -0.00061 0.00000 -0.00132 -0.00101 1.92867 A40 1.87561 -0.00027 0.00000 0.00886 0.00895 1.88456 A41 1.92052 -0.00078 0.00000 0.00723 0.00636 1.92688 A42 1.90724 -0.00008 0.00000 -0.01735 -0.01595 1.89128 A43 1.84324 0.00071 0.00000 0.00701 0.00690 1.85013 A44 1.97820 -0.00043 0.00000 0.00534 0.00499 1.98320 A45 1.88599 0.00003 0.00000 -0.02438 -0.02432 1.86167 A46 1.91161 0.00094 0.00000 0.00892 0.00899 1.92060 A47 1.90788 0.00021 0.00000 -0.00517 -0.00404 1.90383 A48 1.91611 -0.00042 0.00000 0.00359 0.00249 1.91860 A49 1.86011 -0.00033 0.00000 0.01169 0.01172 1.87183 D1 -0.04503 0.00058 0.00000 0.07562 0.07578 0.03075 D2 -3.01298 0.00066 0.00000 0.07898 0.08045 -2.93253 D3 2.90285 0.00061 0.00000 0.15668 0.15485 3.05769 D4 -0.06511 0.00069 0.00000 0.16004 0.15951 0.09441 D5 1.15938 -0.00103 0.00000 -0.00517 -0.00853 1.15086 D6 -0.55849 0.00002 0.00000 -0.08257 -0.08251 -0.64100 D7 2.96286 -0.00060 0.00000 -0.01688 -0.01791 2.94495 D8 -1.78746 -0.00112 0.00000 -0.08320 -0.08590 -1.87335 D9 2.77785 -0.00007 0.00000 -0.16060 -0.15988 2.61797 D10 0.01602 -0.00069 0.00000 -0.09491 -0.09528 -0.07926 D11 -1.15866 0.00055 0.00000 0.01096 0.01442 -1.14424 D12 0.58644 -0.00027 0.00000 -0.01144 -0.01098 0.57546 D13 -3.01445 0.00126 0.00000 0.09555 0.09660 -2.91785 D14 1.81040 0.00031 0.00000 0.00641 0.00851 1.81891 D15 -2.72769 -0.00052 0.00000 -0.01600 -0.01689 -2.74457 D16 -0.04538 0.00101 0.00000 0.09099 0.09069 0.04530 D17 -0.85854 -0.00052 0.00000 -0.16800 -0.16738 -1.02592 D18 1.09579 -0.00066 0.00000 -0.17878 -0.17912 0.91668 D19 -2.97833 0.00011 0.00000 -0.17884 -0.17954 3.12531 D20 -2.98060 -0.00031 0.00000 -0.15571 -0.15393 -3.13452 D21 -1.02627 -0.00045 0.00000 -0.16649 -0.16566 -1.19193 D22 1.18279 0.00031 0.00000 -0.16655 -0.16609 1.01671 D23 1.25186 -0.00005 0.00000 -0.16305 -0.16312 1.08873 D24 -3.07700 -0.00020 0.00000 -0.17383 -0.17486 3.03133 D25 -0.86794 0.00057 0.00000 -0.17389 -0.17528 -1.04322 D26 -0.50288 0.00003 0.00000 -0.04258 -0.04292 -0.54580 D27 -2.67125 0.00076 0.00000 -0.04815 -0.04701 -2.71826 D28 1.60846 0.00039 0.00000 -0.06074 -0.05974 1.54872 D29 1.25106 -0.00096 0.00000 -0.03475 -0.03806 1.21300 D30 -0.91731 -0.00023 0.00000 -0.04032 -0.04215 -0.95946 D31 -2.92078 -0.00061 0.00000 -0.05290 -0.05488 -2.97566 D32 3.08479 -0.00165 0.00000 -0.14349 -0.14544 2.93935 D33 0.91642 -0.00092 0.00000 -0.14906 -0.14954 0.76689 D34 -1.08705 -0.00130 0.00000 -0.16164 -0.16226 -1.24931 D35 -0.92380 -0.00066 0.00000 -0.16920 -0.16874 -1.09254 D36 1.01290 -0.00076 0.00000 -0.14992 -0.14947 0.86343 D37 3.11124 0.00009 0.00000 -0.16147 -0.16157 2.94967 D38 1.19482 -0.00112 0.00000 -0.18182 -0.18093 1.01389 D39 3.13153 -0.00121 0.00000 -0.16254 -0.16166 2.96986 D40 -1.05332 -0.00037 0.00000 -0.17409 -0.17376 -1.22708 D41 -3.04925 -0.00013 0.00000 -0.16541 -0.16500 3.06894 D42 -1.11255 -0.00022 0.00000 -0.14614 -0.14573 -1.25828 D43 0.98579 0.00062 0.00000 -0.15768 -0.15783 0.82796 D44 0.59300 -0.00010 0.00000 0.02527 0.02560 0.61860 D45 -1.52418 -0.00011 0.00000 0.04553 0.04440 -1.47978 D46 2.73925 -0.00024 0.00000 0.04033 0.03923 2.77848 D47 -1.15042 0.00059 0.00000 -0.01734 -0.01338 -1.16380 D48 3.01559 0.00058 0.00000 0.00291 0.00542 3.02101 D49 0.99584 0.00045 0.00000 -0.00229 0.00025 0.99609 D50 -2.91289 0.00016 0.00000 -0.03888 -0.03756 -2.95044 D51 1.25312 0.00016 0.00000 -0.01863 -0.01876 1.23436 D52 -0.76663 0.00002 0.00000 -0.02383 -0.02393 -0.79056 D53 1.98086 0.00064 0.00000 -0.06517 -0.07092 1.90995 D54 0.02981 -0.00035 0.00000 -0.06039 -0.05943 -0.02962 D55 -2.62423 -0.00093 0.00000 -0.12563 -0.12684 -2.75108 D56 -1.16244 0.00061 0.00000 -0.07518 -0.07972 -1.24216 D57 -3.11350 -0.00037 0.00000 -0.07040 -0.06823 3.10145 D58 0.51564 -0.00096 0.00000 -0.13564 -0.13564 0.38000 D59 -0.02451 0.00051 0.00000 0.04757 0.04554 0.02103 D60 3.11844 0.00053 0.00000 0.05548 0.05249 -3.11226 D61 -0.09926 0.00019 0.00000 0.19667 0.19701 0.09775 D62 -1.91933 0.00006 0.00000 0.11733 0.11648 -1.80285 D63 1.70274 -0.00046 0.00000 0.15833 0.15672 1.85946 D64 1.79744 0.00020 0.00000 0.12738 0.12859 1.92603 D65 -0.02263 0.00007 0.00000 0.04803 0.04806 0.02543 D66 -2.68375 -0.00045 0.00000 0.08903 0.08830 -2.59545 D67 -1.85812 0.00036 0.00000 0.20355 0.20528 -1.65284 D68 2.60499 0.00023 0.00000 0.12420 0.12475 2.72974 D69 -0.05613 -0.00029 0.00000 0.16520 0.16499 0.10886 D70 -1.93552 -0.00045 0.00000 -0.04922 -0.04360 -1.97913 D71 1.22767 -0.00072 0.00000 -0.08604 -0.08142 1.14626 D72 0.00842 0.00025 0.00000 -0.02074 -0.02171 -0.01329 D73 -3.11157 -0.00001 0.00000 -0.05756 -0.05953 3.11209 D74 2.70858 0.00026 0.00000 -0.05328 -0.05271 2.65588 D75 -0.41141 -0.00001 0.00000 -0.09010 -0.09052 -0.50193 D76 0.01038 -0.00047 0.00000 -0.01752 -0.01561 -0.00523 D77 3.13490 -0.00026 0.00000 0.01150 0.01432 -3.13396 D78 -0.06755 0.00033 0.00000 0.03158 0.03156 -0.03599 D79 2.03728 0.00024 0.00000 0.00037 0.00111 2.03839 D80 -2.21132 -0.00028 0.00000 0.01355 0.01435 -2.19697 D81 2.10577 -0.00031 0.00000 0.03254 0.03167 2.13744 D82 -2.07258 -0.00041 0.00000 0.00133 0.00122 -2.07136 D83 -0.03800 -0.00092 0.00000 0.01451 0.01446 -0.02354 D84 -2.16103 0.00006 0.00000 0.03512 0.03436 -2.12667 D85 -0.05620 -0.00003 0.00000 0.00391 0.00391 -0.05229 D86 1.97838 -0.00055 0.00000 0.01709 0.01715 1.99554 Item Value Threshold Converged? Maximum Force 0.010095 0.000450 NO RMS Force 0.001532 0.000300 NO Maximum Displacement 0.491946 0.001800 NO RMS Displacement 0.117923 0.001200 NO Predicted change in Energy=-1.846169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485490 1.340394 0.744825 2 6 0 -0.172441 1.361543 -0.615354 3 6 0 -0.664480 0.341582 -1.423670 4 6 0 -1.245280 0.271686 1.218254 5 1 0 -0.050667 2.079581 1.411523 6 1 0 0.587728 2.072949 -1.006172 7 6 0 1.824528 -0.779651 -0.761705 8 6 0 0.454626 -1.301024 -0.522673 9 6 0 0.220729 -1.256085 0.861617 10 6 0 1.443240 -0.668128 1.484619 11 8 0 2.385067 -0.390713 0.472932 12 8 0 1.771811 -0.380327 2.624288 13 8 0 2.531702 -0.633850 -1.746058 14 6 0 -1.984086 -0.269871 -1.123669 15 6 0 -2.318532 -0.282052 0.365236 16 1 0 -2.041448 -1.308167 -1.546087 17 1 0 -2.774263 0.327796 -1.660047 18 1 0 -3.232875 0.353204 0.542819 19 1 0 -2.569615 -1.324837 0.692002 20 1 0 -0.266751 0.212449 -2.443207 21 1 0 -0.404371 -1.936374 1.447562 22 1 0 -0.040096 -1.976116 -1.225044 23 1 0 -1.358671 0.114096 2.303737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395899 0.000000 3 C 2.394166 1.391329 0.000000 4 C 1.394113 2.387654 2.705915 0.000000 5 H 1.086258 2.153750 3.381675 2.175531 0.000000 6 H 2.180464 1.112067 2.177145 3.398902 2.500568 7 C 3.478563 2.931555 2.809007 3.801219 4.051479 8 C 3.076923 2.736981 2.182281 2.897227 3.927458 9 C 2.693342 3.031172 2.925521 2.147198 3.391566 10 C 2.881224 3.337645 3.730971 2.860478 3.128418 11 O 3.363147 3.285668 3.665119 3.764797 3.593898 12 O 3.404214 4.160470 4.779397 3.391885 3.292928 13 O 4.382417 3.545768 3.357228 4.885973 4.899148 14 C 2.886176 2.490372 1.485004 2.514702 3.960459 15 C 2.477188 2.875529 2.514954 1.478559 3.437330 16 H 3.831991 3.389218 2.152370 3.281981 4.918079 17 H 3.470914 2.988226 2.123028 3.259687 4.463325 18 H 2.926341 3.424086 3.234790 2.100808 3.723099 19 H 3.383758 3.830439 3.298873 2.140021 4.295680 20 H 3.388754 2.161101 1.101961 3.790425 4.288568 21 H 3.352257 3.896880 3.674332 2.373866 4.031662 22 H 3.883039 3.395468 2.408533 3.531966 4.837383 23 H 2.167131 3.388858 3.798317 1.102708 2.523896 6 7 8 9 10 6 H 0.000000 7 C 3.118776 0.000000 8 C 3.411038 1.485125 0.000000 9 C 3.834813 2.331166 1.404630 0.000000 10 C 3.801242 2.281181 2.325324 1.492768 0.000000 11 O 3.389367 1.410605 2.355100 2.363113 1.409790 12 O 4.538816 3.409866 3.533556 2.505956 1.220506 13 O 3.413682 1.220780 2.501207 3.539455 3.409281 14 C 3.480925 3.859590 2.715105 3.126530 4.325314 15 C 3.984110 4.322331 3.084978 2.764594 3.943729 16 H 4.316945 3.979994 2.697743 3.304118 4.662390 17 H 3.843968 4.814804 3.791095 4.223441 5.354262 18 H 4.466979 5.344386 4.179642 3.823457 4.878130 19 H 4.939389 4.660363 3.259146 2.796340 4.142766 20 H 2.501333 2.860972 2.549399 3.649122 4.373477 21 H 4.804138 3.344676 2.241288 1.094018 2.241314 22 H 4.103290 2.263412 1.092623 2.222753 3.354607 23 H 4.310576 4.508710 3.644064 2.540002 3.022173 11 12 13 14 15 11 O 0.000000 12 O 2.237079 0.000000 13 O 2.237082 4.443156 0.000000 14 C 4.653304 5.307179 4.572985 0.000000 15 C 4.706086 4.673743 5.301518 1.526054 0.000000 16 H 4.950979 5.726592 4.626920 1.122402 2.186972 17 H 5.628902 6.286792 5.393090 1.126626 2.163650 18 H 5.667413 5.469685 6.280412 2.173678 1.127435 19 H 5.046727 4.844977 5.696054 2.180014 1.121258 20 H 3.987457 5.494235 3.005591 2.218795 3.513074 21 H 3.334657 2.922624 4.529492 3.447312 2.751767 22 H 3.358280 4.543887 2.947418 2.588561 3.254245 23 H 4.197886 3.185455 5.665268 3.505094 2.199102 16 17 18 19 20 16 H 0.000000 17 H 1.796213 0.000000 18 H 2.922872 2.250242 0.000000 19 H 2.299627 2.881877 1.810523 0.000000 20 H 2.503326 2.629498 4.211181 4.182818 0.000000 21 H 3.469380 4.516646 3.749821 2.373421 4.446848 22 H 2.134159 3.601792 4.329539 3.240015 2.514976 23 H 4.160548 4.214399 2.582759 2.476813 4.871903 21 22 23 21 H 0.000000 22 H 2.697610 0.000000 23 H 2.418295 4.308122 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 -0.901348 -0.818840 1.369550 2 6 0 -0.821947 0.570353 1.480784 3 6 0 -1.240985 1.345543 0.404083 4 6 0 -1.363463 -1.347002 0.164956 5 1 0 -0.508739 -1.448346 2.162983 6 1 0 -0.279983 1.035929 2.332962 7 6 0 1.486240 1.136559 -0.235519 8 6 0 0.293526 0.716407 -1.014302 9 6 0 0.282524 -0.687820 -1.046102 10 6 0 1.459560 -1.144423 -0.249574 11 8 0 2.157428 -0.015327 0.225429 12 8 0 1.909241 -2.233152 0.069942 13 8 0 1.985431 2.209347 0.064876 14 6 0 -2.358412 0.877774 -0.454861 15 6 0 -2.439378 -0.642198 -0.564285 16 1 0 -2.290264 1.340440 -1.475195 17 1 0 -3.321735 1.253205 -0.007258 18 1 0 -3.414466 -0.992317 -0.119616 19 1 0 -2.436929 -0.948367 -1.642930 20 1 0 -0.996568 2.419698 0.376343 21 1 0 -0.102695 -1.326655 -1.846334 22 1 0 -0.174776 1.368461 -1.755479 23 1 0 -1.268543 -2.427114 -0.035826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588203 0.8570732 0.6502231 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 468.6140529996 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999132 -0.039847 0.001473 0.012028 Ang= -4.77 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) = -0.500307316610E-01 A.U. after 16 cycles NFock= 15 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 -0.003549688 -0.002084422 -0.006290418 2 6 0.005798879 0.004589204 -0.005306611 3 6 0.004290966 -0.000323381 -0.000897762 4 6 0.005239494 0.005794002 0.007979783 5 1 0.005585037 0.003924230 0.007779290 6 1 -0.005587975 -0.004032893 0.002730286 7 6 0.000504991 0.000225761 0.000807669 8 6 -0.002595674 -0.000942226 -0.001750642 9 6 0.000585063 -0.000380802 0.004696538 10 6 -0.000222845 0.002645452 -0.000913757 11 8 -0.000352628 -0.000892403 0.000596222 12 8 0.000591327 -0.001204558 -0.000598147 13 8 -0.000322671 0.000269607 0.000445077 14 6 -0.005535578 0.000101312 0.000701584 15 6 -0.003893054 -0.005712511 -0.005894037 16 1 0.000016913 -0.000065890 0.000540329 17 1 0.000534117 0.000326770 -0.000696286 18 1 -0.000618209 -0.001478087 -0.000614055 19 1 -0.000836513 -0.000633988 -0.000267203 20 1 -0.001568381 0.000240658 -0.000942875 21 1 -0.001040941 -0.000174845 -0.001680643 22 1 0.002579263 -0.000679333 -0.000978523 23 1 0.000398105 0.000488342 0.000554183 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979783 RMS 0.003013038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010759613 RMS 0.001490495 Search for a saddle point. Step number 38 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 32 34 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06979 -0.00033 0.00360 0.00889 0.01022 Eigenvalues --- 0.01281 0.01431 0.01727 0.01843 0.02353 Eigenvalues --- 0.02456 0.02780 0.02932 0.03107 0.03871 Eigenvalues --- 0.04097 0.04184 0.04417 0.04750 0.04856 Eigenvalues --- 0.05282 0.05308 0.06045 0.06169 0.06692 Eigenvalues --- 0.07183 0.07363 0.07756 0.08795 0.09908 Eigenvalues --- 0.10705 0.11329 0.12041 0.12703 0.12976 Eigenvalues --- 0.14278 0.15575 0.16897 0.23702 0.24164 Eigenvalues --- 0.28585 0.30129 0.33601 0.35143 0.35896 Eigenvalues --- 0.37373 0.39172 0.39361 0.39619 0.40828 Eigenvalues --- 0.41119 0.41268 0.42915 0.43583 0.43871 Eigenvalues --- 0.45196 0.45358 0.56496 0.65676 0.72053 Eigenvalues --- 0.78637 1.40092 1.40961 Eigenvectors required to have negative eigenvalues: R6 R9 D68 D66 R1 1 -0.49596 -0.48926 -0.21267 0.20088 -0.17263 D55 D74 D58 D75 D15 1 0.17194 -0.16067 0.15299 -0.14347 0.13789 RFO step: Lambda0=5.695352261D-07 Lambda=-2.94157879D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06934402 RMS(Int)= 0.01476340 Iteration 2 RMS(Cart)= 0.01324934 RMS(Int)= 0.00161311 Iteration 3 RMS(Cart)= 0.00022625 RMS(Int)= 0.00159812 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00159812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 0.00306 0.00000 0.00476 0.00489 2.64276 R2 2.63449 0.00190 0.00000 -0.00112 -0.00155 2.63294 R3 2.05273 0.00968 0.00000 0.04352 0.04352 2.09625 R4 2.62923 0.00197 0.00000 0.00879 0.00930 2.63853 R5 2.10150 -0.00736 0.00000 -0.04989 -0.04989 2.05161 R6 4.12391 0.00108 0.00000 -0.05032 -0.05061 4.07330 R7 2.80625 0.00412 0.00000 0.01960 0.01989 2.82614 R8 2.08240 0.00028 0.00000 0.00067 0.00067 2.08307 R9 4.05762 -0.00019 0.00000 0.01841 0.01849 4.07611 R10 2.79407 0.01076 0.00000 0.04974 0.04950 2.84357 R11 2.08382 0.00043 0.00000 -0.00091 -0.00091 2.08291 R12 2.80648 0.00014 0.00000 0.00544 0.00519 2.81167 R13 2.66566 -0.00035 0.00000 -0.00484 -0.00410 2.66156 R14 2.30694 -0.00051 0.00000 -0.00012 -0.00012 2.30682 R15 2.65437 0.00249 0.00000 0.01294 0.01173 2.66610 R16 2.06476 -0.00012 0.00000 -0.00127 -0.00127 2.06348 R17 2.82092 0.00005 0.00000 -0.00493 -0.00522 2.81571 R18 2.06739 -0.00020 0.00000 -0.00090 -0.00090 2.06650 R19 2.66412 -0.00106 0.00000 -0.00225 -0.00153 2.66259 R20 2.30642 -0.00068 0.00000 0.00001 0.00001 2.30643 R21 2.88382 -0.00035 0.00000 -0.00605 -0.00569 2.87813 R22 2.12103 -0.00014 0.00000 -0.00339 -0.00339 2.11764 R23 2.12901 0.00013 0.00000 0.00096 0.00096 2.12997 R24 2.13054 -0.00043 0.00000 -0.00433 -0.00433 2.12621 R25 2.11887 0.00070 0.00000 0.00307 0.00307 2.12194 A1 2.05414 -0.00067 0.00000 0.01205 0.00984 2.06398 A2 2.09205 0.00225 0.00000 0.02424 0.02483 2.11688 A3 2.13103 -0.00166 0.00000 -0.04070 -0.03984 2.09119 A4 2.06654 0.00072 0.00000 -0.00546 -0.00662 2.05991 A5 2.10068 -0.00071 0.00000 0.00001 0.00075 2.10143 A6 2.10196 -0.00002 0.00000 0.00340 0.00380 2.10576 A7 1.70174 -0.00032 0.00000 -0.00262 -0.00072 1.70103 A8 2.09294 0.00073 0.00000 -0.01506 -0.01791 2.07503 A9 2.08953 -0.00006 0.00000 0.00480 0.00391 2.09343 A10 1.63320 -0.00006 0.00000 0.04296 0.04109 1.67430 A11 1.67970 0.00066 0.00000 0.03290 0.03323 1.71293 A12 2.04810 -0.00076 0.00000 -0.01485 -0.01413 2.03397 A13 1.68800 0.00019 0.00000 0.00431 0.00654 1.69454 A14 2.07919 0.00002 0.00000 0.03189 0.02770 2.10689 A15 2.09426 -0.00017 0.00000 0.00338 0.00318 2.09744 A16 1.70449 -0.00124 0.00000 -0.08671 -0.08767 1.61682 A17 1.70321 0.00007 0.00000 0.01006 0.00942 1.71263 A18 2.02612 0.00057 0.00000 -0.00467 -0.00324 2.02288 A19 1.89913 0.00040 0.00000 0.00472 0.00405 1.90318 A20 2.35469 -0.00006 0.00000 -0.00270 -0.00237 2.35233 A21 2.02932 -0.00034 0.00000 -0.00199 -0.00166 2.02766 A22 1.71361 0.00033 0.00000 -0.00522 -0.00423 1.70938 A23 1.87278 0.00003 0.00000 0.01891 0.01819 1.89097 A24 1.53826 0.00004 0.00000 0.00446 0.00414 1.54240 A25 1.87652 -0.00083 0.00000 -0.00797 -0.00758 1.86895 A26 2.13069 -0.00041 0.00000 -0.01246 -0.01199 2.11870 A27 2.18694 0.00106 0.00000 0.01170 0.01059 2.19753 A28 1.87564 0.00057 0.00000 -0.01354 -0.01417 1.86147 A29 1.78194 -0.00038 0.00000 0.01157 0.01192 1.79386 A30 1.53416 0.00010 0.00000 0.00859 0.00876 1.54292 A31 1.86245 -0.00030 0.00000 0.00077 0.00153 1.86398 A32 2.21816 -0.00069 0.00000 -0.01350 -0.01460 2.20356 A33 2.08211 0.00086 0.00000 0.00991 0.01017 2.09228 A34 1.90194 0.00032 0.00000 0.00319 0.00230 1.90424 A35 2.35048 0.00023 0.00000 0.00145 0.00166 2.35213 A36 2.03067 -0.00054 0.00000 -0.00421 -0.00400 2.02668 A37 1.88427 0.00041 0.00000 -0.00045 -0.00009 1.88418 A38 1.97701 0.00031 0.00000 0.00006 -0.00916 1.96785 A39 1.92867 -0.00020 0.00000 0.00421 0.00778 1.93645 A40 1.88456 -0.00035 0.00000 -0.02729 -0.02517 1.85938 A41 1.92688 -0.00039 0.00000 -0.00198 0.00069 1.92757 A42 1.89128 0.00048 0.00000 0.01454 0.01715 1.90844 A43 1.85013 0.00015 0.00000 0.01084 0.00941 1.85954 A44 1.98320 -0.00054 0.00000 0.00586 -0.00400 1.97920 A45 1.86167 0.00073 0.00000 0.01779 0.02123 1.88290 A46 1.92060 0.00088 0.00000 0.00382 0.00633 1.92693 A47 1.90383 -0.00059 0.00000 -0.01504 -0.01266 1.89117 A48 1.91860 0.00006 0.00000 0.00836 0.01172 1.93032 A49 1.87183 -0.00056 0.00000 -0.02276 -0.02426 1.84757 D1 0.03075 -0.00018 0.00000 0.03669 0.03658 0.06733 D2 -2.93253 -0.00012 0.00000 0.04929 0.04875 -2.88378 D3 3.05769 -0.00116 0.00000 -0.00838 -0.00890 3.04879 D4 0.09441 -0.00109 0.00000 0.00422 0.00327 0.09768 D5 1.15086 -0.00012 0.00000 -0.03252 -0.03262 1.11824 D6 -0.64100 0.00122 0.00000 0.05860 0.06027 -0.58073 D7 2.94495 0.00005 0.00000 -0.01711 -0.01655 2.92840 D8 -1.87335 0.00061 0.00000 0.00898 0.00771 -1.86565 D9 2.61797 0.00195 0.00000 0.10010 0.10059 2.71856 D10 -0.07926 0.00077 0.00000 0.02438 0.02377 -0.05549 D11 -1.14424 0.00047 0.00000 -0.02210 -0.02190 -1.16614 D12 0.57546 0.00036 0.00000 0.02347 0.02167 0.59713 D13 -2.91785 -0.00011 0.00000 -0.06049 -0.06179 -2.97963 D14 1.81891 0.00033 0.00000 -0.03507 -0.03442 1.78449 D15 -2.74457 0.00022 0.00000 0.01050 0.00914 -2.73543 D16 0.04530 -0.00024 0.00000 -0.07346 -0.07432 -0.02901 D17 -1.02592 0.00076 0.00000 0.00336 0.00356 -1.02236 D18 0.91668 0.00000 0.00000 -0.00210 -0.00134 0.91534 D19 3.12531 0.00115 0.00000 0.01558 0.01529 3.14061 D20 -3.13452 0.00008 0.00000 0.01093 0.01374 -3.12079 D21 -1.19193 -0.00068 0.00000 0.00547 0.00884 -1.18309 D22 1.01671 0.00047 0.00000 0.02314 0.02547 1.04218 D23 1.08873 0.00078 0.00000 0.01500 0.01512 1.10386 D24 3.03133 0.00002 0.00000 0.00954 0.01023 3.04156 D25 -1.04322 0.00117 0.00000 0.02721 0.02685 -1.01637 D26 -0.54580 -0.00016 0.00000 -0.17585 -0.17562 -0.72142 D27 -2.71826 0.00027 0.00000 -0.17656 -0.17569 -2.89395 D28 1.54872 0.00040 0.00000 -0.17624 -0.17669 1.37204 D29 1.21300 -0.00044 0.00000 -0.15584 -0.15569 1.05731 D30 -0.95946 -0.00001 0.00000 -0.15655 -0.15576 -1.11522 D31 -2.97566 0.00012 0.00000 -0.15623 -0.15675 -3.13242 D32 2.93935 0.00017 0.00000 -0.09773 -0.09858 2.84077 D33 0.76689 0.00059 0.00000 -0.09844 -0.09864 0.66824 D34 -1.24931 0.00072 0.00000 -0.09812 -0.09964 -1.34895 D35 -1.09254 0.00015 0.00000 0.01026 0.00938 -1.08316 D36 0.86343 -0.00015 0.00000 0.01119 0.01095 0.87438 D37 2.94967 0.00073 0.00000 0.02421 0.02455 2.97421 D38 1.01389 -0.00006 0.00000 0.02534 0.02176 1.03565 D39 2.96986 -0.00035 0.00000 0.02628 0.02333 2.99319 D40 -1.22708 0.00052 0.00000 0.03930 0.03692 -1.19016 D41 3.06894 0.00027 0.00000 0.00357 0.00239 3.07133 D42 -1.25828 -0.00003 0.00000 0.00451 0.00396 -1.25432 D43 0.82796 0.00085 0.00000 0.01753 0.01755 0.84551 D44 0.61860 -0.00106 0.00000 -0.21294 -0.21363 0.40496 D45 -1.47978 -0.00050 0.00000 -0.20983 -0.20987 -1.68965 D46 2.77848 -0.00069 0.00000 -0.19473 -0.19622 2.58226 D47 -1.16380 -0.00054 0.00000 -0.17427 -0.17396 -1.33776 D48 3.02101 0.00002 0.00000 -0.17116 -0.17020 2.85081 D49 0.99609 -0.00017 0.00000 -0.15606 -0.15655 0.83954 D50 -2.95044 -0.00010 0.00000 -0.13857 -0.13877 -3.08922 D51 1.23436 0.00046 0.00000 -0.13546 -0.13500 1.09936 D52 -0.79056 0.00026 0.00000 -0.12036 -0.12136 -0.91192 D53 1.90995 0.00009 0.00000 0.02479 0.02454 1.93448 D54 -0.02962 0.00016 0.00000 0.00854 0.00858 -0.02104 D55 -2.75108 0.00027 0.00000 0.02459 0.02473 -2.72635 D56 -1.24216 0.00005 0.00000 0.02875 0.02851 -1.21365 D57 3.10145 0.00011 0.00000 0.01251 0.01255 3.11401 D58 0.38000 0.00023 0.00000 0.02856 0.02870 0.40870 D59 0.02103 -0.00019 0.00000 -0.00780 -0.00783 0.01319 D60 -3.11226 -0.00015 0.00000 -0.01092 -0.01097 -3.12322 D61 0.09775 -0.00042 0.00000 0.00340 0.00293 0.10068 D62 -1.80285 -0.00010 0.00000 -0.00427 -0.00517 -1.80802 D63 1.85946 -0.00013 0.00000 -0.00265 -0.00364 1.85582 D64 1.92603 -0.00038 0.00000 0.00202 0.00242 1.92845 D65 0.02543 -0.00006 0.00000 -0.00566 -0.00568 0.01975 D66 -2.59545 -0.00009 0.00000 -0.00403 -0.00415 -2.59959 D67 -1.65284 -0.00096 0.00000 -0.02229 -0.02188 -1.67472 D68 2.72974 -0.00064 0.00000 -0.02997 -0.02997 2.69977 D69 0.10886 -0.00068 0.00000 -0.02835 -0.02844 0.08042 D70 -1.97913 -0.00044 0.00000 0.01071 0.01106 -1.96806 D71 1.14626 0.00046 0.00000 0.04609 0.04646 1.19271 D72 -0.01329 -0.00008 0.00000 0.00085 0.00091 -0.01238 D73 3.11209 0.00083 0.00000 0.03623 0.03631 -3.13479 D74 2.65588 -0.00056 0.00000 -0.00865 -0.00908 2.64680 D75 -0.50193 0.00034 0.00000 0.02672 0.02632 -0.47561 D76 -0.00523 0.00018 0.00000 0.00444 0.00441 -0.00082 D77 -3.13396 -0.00055 0.00000 -0.02367 -0.02362 3.12560 D78 -0.03599 0.00070 0.00000 0.25375 0.25254 0.21655 D79 2.03839 0.00088 0.00000 0.26957 0.26806 2.30645 D80 -2.19697 -0.00011 0.00000 0.23802 0.23804 -1.95892 D81 2.13744 0.00038 0.00000 0.25782 0.25650 2.39394 D82 -2.07136 0.00055 0.00000 0.27364 0.27201 -1.79935 D83 -0.02354 -0.00043 0.00000 0.24209 0.24200 0.21847 D84 -2.12667 0.00062 0.00000 0.27805 0.27827 -1.84841 D85 -0.05229 0.00080 0.00000 0.29387 0.29378 0.24149 D86 1.99554 -0.00019 0.00000 0.26232 0.26377 2.25931 Item Value Threshold Converged? Maximum Force 0.010760 0.000450 NO RMS Force 0.001490 0.000300 NO Maximum Displacement 0.492324 0.001800 NO RMS Displacement 0.078026 0.001200 NO Predicted change in Energy=-2.591193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492235 1.379015 0.707312 2 6 0 -0.144637 1.353943 -0.647056 3 6 0 -0.648191 0.316688 -1.434485 4 6 0 -1.252084 0.326270 1.212898 5 1 0 -0.054347 2.125964 1.400735 6 1 0 0.631656 2.010789 -1.027313 7 6 0 1.809041 -0.790575 -0.740234 8 6 0 0.431110 -1.296187 -0.496448 9 6 0 0.205892 -1.231192 0.894781 10 6 0 1.438819 -0.658016 1.504276 11 8 0 2.381149 -0.405254 0.487737 12 8 0 1.791321 -0.391731 2.642029 13 8 0 2.512038 -0.652766 -1.728643 14 6 0 -2.013122 -0.218032 -1.138451 15 6 0 -2.277942 -0.362823 0.354387 16 1 0 -2.183600 -1.193708 -1.662620 17 1 0 -2.747314 0.515284 -1.578496 18 1 0 -3.281243 0.092677 0.582093 19 1 0 -2.361441 -1.446205 0.637551 20 1 0 -0.276493 0.176116 -2.462677 21 1 0 -0.429134 -1.902807 1.479170 22 1 0 -0.053816 -1.983950 -1.192280 23 1 0 -1.375064 0.204584 2.301462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398487 0.000000 3 C 2.395861 1.396248 0.000000 4 C 1.393291 2.396242 2.715403 0.000000 5 H 1.109287 2.190347 3.415348 2.169967 0.000000 6 H 2.161294 1.085667 2.161891 3.377073 2.525725 7 C 3.478273 2.902498 2.783164 3.799020 4.069664 8 C 3.075436 2.716128 2.155497 2.896096 3.942853 9 C 2.708451 3.030356 2.924187 2.156985 3.405028 10 C 2.917810 3.344180 3.733895 2.880048 3.160824 11 O 3.389419 3.280567 3.659649 3.776422 3.629362 12 O 3.477542 4.196831 4.803232 3.438060 3.359477 13 O 4.368943 3.500662 3.318647 4.876453 4.909245 14 C 2.875847 2.490745 1.495526 2.530668 3.972227 15 C 2.519385 2.915675 2.513540 1.504750 3.497611 16 H 3.885382 3.417494 2.165831 3.383290 4.993805 17 H 3.325106 2.888747 2.113409 3.172273 4.326914 18 H 3.073907 3.597206 3.324113 2.137748 3.900935 19 H 3.388313 3.795426 3.215019 2.168724 4.320362 20 H 3.397402 2.168212 1.102316 3.805808 4.333268 21 H 3.371958 3.899769 3.669268 2.391011 4.046927 22 H 3.887182 3.383348 2.388488 3.543704 4.859539 23 H 2.167946 3.395399 3.807651 1.102226 2.499461 6 7 8 9 10 6 H 0.000000 7 C 3.052260 0.000000 8 C 3.355312 1.487874 0.000000 9 C 3.792910 2.331846 1.410839 0.000000 10 C 3.766029 2.278698 2.329300 1.490008 0.000000 11 O 3.345649 1.408436 2.359032 2.362118 1.408981 12 O 4.536628 3.405744 3.538114 2.504227 1.220511 13 O 3.335000 1.220716 2.502510 3.540514 3.406405 14 C 3.460468 3.885269 2.747518 3.175619 4.369610 15 C 4.001111 4.252599 2.988988 2.686172 3.901755 16 H 4.312549 4.117584 2.864816 3.500197 4.841293 17 H 3.736010 4.813349 3.815054 4.229505 5.329524 18 H 4.645440 5.332886 4.107768 3.743063 4.867540 19 H 4.866334 4.440841 3.017748 2.589131 3.976736 20 H 2.500205 2.872413 2.556254 3.672294 4.401680 21 H 4.766966 3.342491 2.238543 1.093543 2.244858 22 H 4.056479 2.258036 1.091949 2.233812 3.355216 23 H 4.286029 4.514508 3.652790 2.557269 3.049183 11 12 13 14 15 11 O 0.000000 12 O 2.233619 0.000000 13 O 2.233995 4.437381 0.000000 14 C 4.689260 5.366189 4.584146 0.000000 15 C 4.661191 4.668301 5.231347 1.523043 0.000000 16 H 5.107115 5.913811 4.727155 1.120607 2.183480 17 H 5.605162 6.263762 5.389589 1.127133 2.174263 18 H 5.685026 5.496261 6.281504 2.159847 1.125142 19 H 4.857796 4.730251 5.475328 2.187217 1.122885 20 H 4.013227 5.536816 3.000293 2.219191 3.497443 21 H 3.335161 2.926776 4.528042 3.492767 2.656083 22 H 3.353176 4.543304 2.939957 2.638227 3.157050 23 H 4.215523 3.239995 5.664482 3.524020 2.219964 16 17 18 19 20 16 H 0.000000 17 H 1.801528 0.000000 18 H 2.810399 2.265353 0.000000 19 H 2.320812 2.984494 1.793675 0.000000 20 H 2.480638 2.646086 4.278564 4.073125 0.000000 21 H 3.667671 4.535465 3.594611 2.156528 4.459078 22 H 2.319845 3.694626 4.228127 2.993757 2.515825 23 H 4.280525 4.127188 2.569488 2.542959 4.889242 21 22 23 21 H 0.000000 22 H 2.698905 0.000000 23 H 2.451947 4.329157 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 -0.898992 -0.804652 1.408337 2 6 0 -0.820108 0.589982 1.475692 3 6 0 -1.264437 1.326081 0.375584 4 6 0 -1.338510 -1.383837 0.219797 5 1 0 -0.482165 -1.444769 2.212713 6 1 0 -0.267158 1.070975 2.276670 7 6 0 1.442438 1.161340 -0.250266 8 6 0 0.255420 0.694381 -1.016233 9 6 0 0.294149 -0.715917 -1.021529 10 6 0 1.493159 -1.116728 -0.232955 11 8 0 2.158599 0.041495 0.215303 12 8 0 2.002430 -2.182248 0.075192 13 8 0 1.904005 2.253890 0.038593 14 6 0 -2.423471 0.811868 -0.417402 15 6 0 -2.364415 -0.693953 -0.638022 16 1 0 -2.507600 1.348062 -1.397799 17 1 0 -3.351713 1.067230 0.168761 18 1 0 -3.371879 -1.128398 -0.388585 19 1 0 -2.189337 -0.927815 -1.722239 20 1 0 -1.078112 2.411503 0.328244 21 1 0 -0.080643 -1.370181 -1.813555 22 1 0 -0.218179 1.324890 -1.771558 23 1 0 -1.224888 -2.467981 0.056628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558873 0.8562539 0.6509053 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 468.4728211402 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.005186 -0.000264 -0.014055 Ang= 1.72 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) = -0.501625352298E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 0.001048981 0.002077230 0.002225891 2 6 -0.007204280 -0.007683845 0.005831416 3 6 -0.002340990 -0.000510962 0.000957504 4 6 -0.005483536 -0.007860728 -0.006289860 5 1 -0.000599609 -0.003958842 -0.004817076 6 1 0.006147350 0.007599128 -0.003918746 7 6 0.000019199 -0.000208105 -0.000308249 8 6 -0.001348465 0.001940166 0.000581888 9 6 0.000750236 0.000630864 -0.000538509 10 6 0.000482979 -0.000682038 0.000555085 11 8 -0.000262360 0.000246329 0.000284844 12 8 -0.000233065 0.000175412 -0.000055602 13 8 -0.000003419 -0.000011208 -0.000289296 14 6 0.004618675 0.002295507 0.001088510 15 6 0.002360299 0.006581167 0.003563433 16 1 0.001069008 -0.000451268 0.000656519 17 1 -0.000586044 -0.000819176 0.000476955 18 1 0.000100086 0.000825463 0.000979541 19 1 0.001056267 0.000773039 -0.000478557 20 1 0.000191490 -0.000456747 0.000337197 21 1 0.000068855 -0.000012674 -0.000190079 22 1 0.000824799 -0.001168773 -0.000201342 23 1 -0.000676455 0.000680062 -0.000451466 ------------------------------------------------------------------- Cartesian Forces: Max 0.007860728 RMS 0.002827963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010365731 RMS 0.001393815 Search for a saddle point. Step number 39 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 21 23 30 31 35 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07044 -0.00009 0.00368 0.00452 0.00900 Eigenvalues --- 0.01284 0.01420 0.01700 0.01868 0.02379 Eigenvalues --- 0.02461 0.02801 0.02952 0.03131 0.03855 Eigenvalues --- 0.04089 0.04191 0.04418 0.04773 0.04863 Eigenvalues --- 0.05278 0.05308 0.06030 0.06177 0.06748 Eigenvalues --- 0.07184 0.07374 0.07754 0.08792 0.10018 Eigenvalues --- 0.10763 0.11264 0.12159 0.12610 0.13051 Eigenvalues --- 0.14242 0.15639 0.16857 0.24049 0.24691 Eigenvalues --- 0.28642 0.30395 0.34152 0.35138 0.36107 Eigenvalues --- 0.37792 0.39210 0.39372 0.39721 0.41098 Eigenvalues --- 0.41123 0.41286 0.42968 0.43728 0.43895 Eigenvalues --- 0.45215 0.45719 0.56525 0.65666 0.72016 Eigenvalues --- 0.78702 1.40096 1.40964 Eigenvectors required to have negative eigenvalues: R6 R9 D68 D66 R1 1 -0.49731 -0.49167 -0.20994 0.20132 -0.17125 D55 D74 D58 D75 D9 1 0.16662 -0.16169 0.14746 -0.14361 -0.13445 RFO step: Lambda0=6.636676120D-06 Lambda=-2.22371050D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06500395 RMS(Int)= 0.00222459 Iteration 2 RMS(Cart)= 0.00282931 RMS(Int)= 0.00057377 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00057376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64276 -0.00314 0.00000 0.00489 0.00498 2.64773 R2 2.63294 -0.00045 0.00000 0.00114 0.00113 2.63406 R3 2.09625 -0.00591 0.00000 -0.00841 -0.00841 2.08783 R4 2.63853 -0.00210 0.00000 -0.00073 -0.00063 2.63789 R5 2.05161 0.01037 0.00000 0.00989 0.00989 2.06150 R6 4.07330 -0.00069 0.00000 -0.01224 -0.01243 4.06087 R7 2.82614 -0.00396 0.00000 -0.00571 -0.00551 2.82062 R8 2.08307 -0.00019 0.00000 0.00032 0.00032 2.08339 R9 4.07611 -0.00019 0.00000 0.01051 0.01049 4.08660 R10 2.84357 -0.00963 0.00000 -0.02002 -0.02002 2.82355 R11 2.08291 -0.00045 0.00000 0.00058 0.00058 2.08349 R12 2.81167 -0.00014 0.00000 0.00301 0.00299 2.81466 R13 2.66156 0.00049 0.00000 0.00081 0.00102 2.66258 R14 2.30682 0.00023 0.00000 0.00001 0.00001 2.30683 R15 2.66610 -0.00132 0.00000 -0.00081 -0.00137 2.66473 R16 2.06348 0.00050 0.00000 0.00203 0.00203 2.06551 R17 2.81571 0.00003 0.00000 -0.00333 -0.00344 2.81227 R18 2.06650 -0.00013 0.00000 -0.00149 -0.00149 2.06500 R19 2.66259 0.00016 0.00000 -0.00042 -0.00026 2.66233 R20 2.30643 -0.00008 0.00000 0.00040 0.00040 2.30683 R21 2.87813 -0.00117 0.00000 0.00612 0.00638 2.88451 R22 2.11764 -0.00008 0.00000 0.00242 0.00242 2.12006 R23 2.12997 -0.00034 0.00000 -0.00158 -0.00158 2.12839 R24 2.12621 0.00044 0.00000 -0.00051 -0.00051 2.12570 R25 2.12194 -0.00095 0.00000 0.00136 0.00136 2.12331 A1 2.06398 0.00093 0.00000 0.00177 0.00025 2.06423 A2 2.11688 -0.00223 0.00000 -0.01949 -0.01902 2.09786 A3 2.09119 0.00133 0.00000 0.01190 0.01218 2.10338 A4 2.05991 -0.00082 0.00000 0.00008 -0.00126 2.05865 A5 2.10143 0.00023 0.00000 0.00031 0.00068 2.10211 A6 2.10576 0.00066 0.00000 0.00580 0.00620 2.11195 A7 1.70103 0.00025 0.00000 -0.00373 -0.00339 1.69763 A8 2.07503 -0.00112 0.00000 0.00739 0.00637 2.08140 A9 2.09343 0.00030 0.00000 -0.00118 -0.00100 2.09243 A10 1.67430 0.00025 0.00000 -0.00087 -0.00143 1.67287 A11 1.71293 -0.00047 0.00000 -0.00660 -0.00646 1.70647 A12 2.03397 0.00080 0.00000 -0.00141 -0.00062 2.03335 A13 1.69454 -0.00097 0.00000 -0.02172 -0.02143 1.67311 A14 2.10689 -0.00025 0.00000 -0.00511 -0.00600 2.10089 A15 2.09744 0.00018 0.00000 -0.00664 -0.00645 2.09100 A16 1.61682 0.00176 0.00000 0.04266 0.04202 1.65884 A17 1.71263 -0.00011 0.00000 0.01254 0.01249 1.72511 A18 2.02288 -0.00015 0.00000 0.00051 0.00072 2.02360 A19 1.90318 -0.00047 0.00000 0.00104 0.00082 1.90400 A20 2.35233 0.00004 0.00000 -0.00089 -0.00080 2.35153 A21 2.02766 0.00043 0.00000 -0.00010 -0.00001 2.02765 A22 1.70938 -0.00035 0.00000 0.01662 0.01722 1.72660 A23 1.89097 -0.00024 0.00000 0.00321 0.00232 1.89329 A24 1.54240 0.00076 0.00000 0.01345 0.01379 1.55619 A25 1.86895 0.00049 0.00000 -0.00403 -0.00398 1.86497 A26 2.11870 -0.00019 0.00000 -0.00712 -0.00739 2.11131 A27 2.19753 -0.00044 0.00000 -0.00461 -0.00499 2.19254 A28 1.86147 -0.00047 0.00000 0.00223 0.00146 1.86293 A29 1.79386 0.00038 0.00000 -0.01683 -0.01639 1.77748 A30 1.54292 0.00006 0.00000 -0.02161 -0.02120 1.52172 A31 1.86398 0.00024 0.00000 0.00462 0.00474 1.86872 A32 2.20356 -0.00017 0.00000 0.00716 0.00669 2.21026 A33 2.09228 -0.00006 0.00000 0.00750 0.00709 2.09937 A34 1.90424 -0.00031 0.00000 -0.00110 -0.00144 1.90280 A35 2.35213 0.00001 0.00000 -0.00034 -0.00017 2.35196 A36 2.02668 0.00030 0.00000 0.00141 0.00158 2.02826 A37 1.88418 0.00005 0.00000 -0.00020 -0.00024 1.88395 A38 1.96785 0.00092 0.00000 0.01100 0.00794 1.97579 A39 1.93645 -0.00044 0.00000 -0.00817 -0.00703 1.92942 A40 1.85938 0.00027 0.00000 0.01043 0.01117 1.87056 A41 1.92757 -0.00031 0.00000 -0.00680 -0.00590 1.92168 A42 1.90844 -0.00082 0.00000 -0.00472 -0.00395 1.90449 A43 1.85954 0.00036 0.00000 -0.00182 -0.00228 1.85726 A44 1.97920 0.00013 0.00000 0.00777 0.00439 1.98359 A45 1.88290 -0.00029 0.00000 0.00534 0.00630 1.88920 A46 1.92693 -0.00066 0.00000 -0.01470 -0.01389 1.91304 A47 1.89117 0.00086 0.00000 0.01187 0.01267 1.90384 A48 1.93032 -0.00039 0.00000 -0.01759 -0.01657 1.91375 A49 1.84757 0.00041 0.00000 0.00873 0.00835 1.85592 D1 0.06733 -0.00068 0.00000 -0.08734 -0.08738 -0.02005 D2 -2.88378 -0.00115 0.00000 -0.12429 -0.12444 -3.00822 D3 3.04879 -0.00036 0.00000 -0.12776 -0.12732 2.92147 D4 0.09768 -0.00082 0.00000 -0.16471 -0.16437 -0.06670 D5 1.11824 0.00099 0.00000 0.05485 0.05448 1.17272 D6 -0.58073 -0.00043 0.00000 0.01888 0.01931 -0.56143 D7 2.92840 0.00030 0.00000 0.05429 0.05427 2.98267 D8 -1.86565 0.00101 0.00000 0.09761 0.09751 -1.76814 D9 2.71856 -0.00041 0.00000 0.06164 0.06233 2.78089 D10 -0.05549 0.00032 0.00000 0.09705 0.09730 0.04181 D11 -1.16614 -0.00017 0.00000 0.03622 0.03645 -1.12969 D12 0.59713 0.00000 0.00000 0.03479 0.03430 0.63142 D13 -2.97963 0.00015 0.00000 0.04672 0.04649 -2.93314 D14 1.78449 0.00024 0.00000 0.07265 0.07308 1.85757 D15 -2.73543 0.00041 0.00000 0.07121 0.07093 -2.66450 D16 -0.02901 0.00056 0.00000 0.08315 0.08313 0.05412 D17 -1.02236 -0.00010 0.00000 0.04647 0.04629 -0.97607 D18 0.91534 0.00022 0.00000 0.04976 0.04974 0.96508 D19 3.14061 0.00000 0.00000 0.05083 0.05044 -3.09214 D20 -3.12079 0.00095 0.00000 0.03979 0.04071 -3.08008 D21 -1.18309 0.00127 0.00000 0.04308 0.04416 -1.13893 D22 1.04218 0.00104 0.00000 0.04415 0.04487 1.08704 D23 1.10386 0.00016 0.00000 0.04270 0.04288 1.14674 D24 3.04156 0.00048 0.00000 0.04600 0.04633 3.08789 D25 -1.01637 0.00026 0.00000 0.04706 0.04704 -0.96933 D26 -0.72142 0.00022 0.00000 0.08809 0.08812 -0.63330 D27 -2.89395 0.00028 0.00000 0.09510 0.09538 -2.79857 D28 1.37204 -0.00008 0.00000 0.09553 0.09541 1.46745 D29 1.05731 0.00040 0.00000 0.08488 0.08473 1.14204 D30 -1.11522 0.00046 0.00000 0.09189 0.09199 -1.02323 D31 -3.13242 0.00011 0.00000 0.09232 0.09202 -3.04039 D32 2.84077 0.00017 0.00000 0.07660 0.07649 2.91727 D33 0.66824 0.00023 0.00000 0.08361 0.08375 0.75200 D34 -1.34895 -0.00012 0.00000 0.08404 0.08379 -1.26517 D35 -1.08316 -0.00023 0.00000 0.03502 0.03505 -1.04811 D36 0.87438 0.00003 0.00000 0.03396 0.03405 0.90843 D37 2.97421 0.00002 0.00000 0.03467 0.03508 3.00929 D38 1.03565 -0.00030 0.00000 0.03443 0.03308 1.06873 D39 2.99319 -0.00004 0.00000 0.03336 0.03208 3.02527 D40 -1.19016 -0.00005 0.00000 0.03408 0.03311 -1.15705 D41 3.07133 -0.00015 0.00000 0.04430 0.04417 3.11549 D42 -1.25432 0.00011 0.00000 0.04323 0.04317 -1.21115 D43 0.84551 0.00010 0.00000 0.04394 0.04420 0.88971 D44 0.40496 0.00084 0.00000 0.10301 0.10277 0.50773 D45 -1.68965 -0.00012 0.00000 0.07961 0.07957 -1.61008 D46 2.58226 -0.00010 0.00000 0.07402 0.07353 2.65579 D47 -1.33776 0.00094 0.00000 0.10318 0.10328 -1.23448 D48 2.85081 -0.00002 0.00000 0.07979 0.08008 2.93089 D49 0.83954 0.00001 0.00000 0.07420 0.07404 0.91358 D50 -3.08922 0.00020 0.00000 0.06766 0.06772 -3.02150 D51 1.09936 -0.00076 0.00000 0.04426 0.04451 1.14387 D52 -0.91192 -0.00073 0.00000 0.03867 0.03848 -0.87344 D53 1.93448 -0.00032 0.00000 0.01599 0.01537 1.94985 D54 -0.02104 -0.00006 0.00000 0.00717 0.00727 -0.01377 D55 -2.72635 0.00034 0.00000 0.04097 0.04091 -2.68543 D56 -1.21365 -0.00028 0.00000 0.02533 0.02483 -1.18882 D57 3.11401 -0.00002 0.00000 0.01652 0.01673 3.13074 D58 0.40870 0.00038 0.00000 0.05032 0.05038 0.45908 D59 0.01319 0.00009 0.00000 0.01073 0.01054 0.02373 D60 -3.12322 0.00005 0.00000 0.00334 0.00305 -3.12017 D61 0.10068 0.00063 0.00000 -0.05540 -0.05554 0.04513 D62 -1.80802 0.00029 0.00000 -0.03933 -0.03970 -1.84771 D63 1.85582 0.00025 0.00000 -0.07890 -0.07938 1.77644 D64 1.92845 0.00034 0.00000 -0.03705 -0.03685 1.89159 D65 0.01975 0.00001 0.00000 -0.02098 -0.02100 -0.00125 D66 -2.59959 -0.00003 0.00000 -0.06055 -0.06069 -2.66028 D67 -1.67472 0.00002 0.00000 -0.07361 -0.07326 -1.74799 D68 2.69977 -0.00031 0.00000 -0.05754 -0.05741 2.64235 D69 0.08042 -0.00035 0.00000 -0.09711 -0.09710 -0.01668 D70 -1.96806 0.00033 0.00000 0.03119 0.03177 -1.93629 D71 1.19271 0.00007 0.00000 0.03330 0.03377 1.22648 D72 -0.01238 0.00006 0.00000 0.02833 0.02827 0.01589 D73 -3.13479 -0.00020 0.00000 0.03043 0.03027 -3.10452 D74 2.64680 0.00004 0.00000 0.06483 0.06484 2.71165 D75 -0.47561 -0.00021 0.00000 0.06693 0.06685 -0.40876 D76 -0.00082 -0.00009 0.00000 -0.02389 -0.02368 -0.02450 D77 3.12560 0.00010 0.00000 -0.02556 -0.02528 3.10033 D78 0.21655 -0.00074 0.00000 -0.14363 -0.14393 0.07261 D79 2.30645 -0.00043 0.00000 -0.12385 -0.12421 2.18223 D80 -1.95892 0.00035 0.00000 -0.11618 -0.11613 -2.07506 D81 2.39394 -0.00088 0.00000 -0.15142 -0.15183 2.24211 D82 -1.79935 -0.00057 0.00000 -0.13164 -0.13211 -1.93146 D83 0.21847 0.00021 0.00000 -0.12397 -0.12403 0.09444 D84 -1.84841 -0.00111 0.00000 -0.16041 -0.16031 -2.00872 D85 0.24149 -0.00080 0.00000 -0.14064 -0.14059 0.10090 D86 2.25931 -0.00002 0.00000 -0.13297 -0.13251 2.12679 Item Value Threshold Converged? Maximum Force 0.010366 0.000450 NO RMS Force 0.001394 0.000300 NO Maximum Displacement 0.282586 0.001800 NO RMS Displacement 0.064896 0.001200 NO Predicted change in Energy=-1.663665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453155 1.350149 0.704414 2 6 0 -0.167725 1.353202 -0.667321 3 6 0 -0.668712 0.305771 -1.442225 4 6 0 -1.239502 0.317643 1.212854 5 1 0 0.086654 2.031951 1.385890 6 1 0 0.542713 2.069443 -1.082461 7 6 0 1.828046 -0.732350 -0.722394 8 6 0 0.456240 -1.276345 -0.520674 9 6 0 0.206863 -1.252382 0.867009 10 6 0 1.423133 -0.696368 1.519882 11 8 0 2.371031 -0.376174 0.528015 12 8 0 1.760071 -0.488854 2.674688 13 8 0 2.541159 -0.538589 -1.694038 14 6 0 -2.013433 -0.258512 -1.124119 15 6 0 -2.308864 -0.301482 0.372819 16 1 0 -2.126147 -1.282251 -1.568966 17 1 0 -2.777071 0.395112 -1.632230 18 1 0 -3.273021 0.242215 0.573128 19 1 0 -2.473050 -1.365265 0.695150 20 1 0 -0.307336 0.164202 -2.474132 21 1 0 -0.461363 -1.916182 1.421042 22 1 0 0.019867 -1.980362 -1.233861 23 1 0 -1.356036 0.203514 2.303257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401120 0.000000 3 C 2.396924 1.395913 0.000000 4 C 1.393887 2.399197 2.715765 0.000000 5 H 1.104834 2.177404 3.398310 2.174278 0.000000 6 H 2.168423 1.090901 2.169682 3.393164 2.510409 7 C 3.402419 2.887154 2.798152 3.775913 3.888273 8 C 3.037484 2.706539 2.148921 2.901974 3.836197 9 C 2.689838 3.046892 2.920109 2.162535 3.327241 10 C 2.893730 3.393438 3.762204 2.865678 3.041029 11 O 3.314714 3.296187 3.686045 3.739830 3.428322 12 O 3.487446 4.275347 4.845553 3.432905 3.288736 13 O 4.276192 3.459924 3.328608 4.845260 4.703003 14 C 2.892368 2.492574 1.492608 2.528313 3.994588 15 C 2.506292 2.899025 2.520563 1.494159 3.494243 16 H 3.859623 3.404995 2.159165 3.329312 4.961008 17 H 3.431121 2.942392 2.118787 3.234907 4.470930 18 H 3.032557 3.523616 3.293647 2.133105 3.892448 19 H 3.384308 3.815877 3.258277 2.149846 4.309326 20 H 3.395716 2.167436 1.102483 3.806093 4.306216 21 H 3.344031 3.890547 3.630202 2.374619 3.986140 22 H 3.882391 3.386562 2.396656 3.585143 4.792308 23 H 2.164779 3.399735 3.809397 1.102536 2.503218 6 7 8 9 10 6 H 0.000000 7 C 3.103509 0.000000 8 C 3.393726 1.489454 0.000000 9 C 3.866232 2.329134 1.410116 0.000000 10 C 3.898338 2.278827 2.331335 1.488189 0.000000 11 O 3.452161 1.408977 2.361457 2.359296 1.408842 12 O 4.705636 3.406475 3.539838 2.502625 1.220723 13 O 3.342102 1.220724 2.503588 3.537994 3.406488 14 C 3.457599 3.891384 2.738506 3.143579 4.358032 15 C 3.983794 4.301065 3.065042 2.734468 3.924218 16 H 4.312001 4.081019 2.787054 3.373100 4.741479 17 H 3.758537 4.827637 3.805736 4.226618 5.363661 18 H 4.543079 5.352480 4.172507 3.798656 4.881715 19 H 4.904279 4.572684 3.172834 2.687790 4.038298 20 H 2.507843 2.903834 2.544449 3.665288 4.437033 21 H 4.812577 3.352188 2.240903 1.092753 2.247007 22 H 4.086222 2.255802 1.093022 2.231272 3.346774 23 H 4.306974 4.490967 3.667276 2.573926 3.024441 11 12 13 14 15 11 O 0.000000 12 O 2.234765 0.000000 13 O 2.234467 4.438281 0.000000 14 C 4.686887 5.359415 4.598648 0.000000 15 C 4.683063 4.678669 5.277389 1.526417 0.000000 16 H 5.044096 5.808680 4.727834 1.121889 2.183076 17 H 5.636000 6.317958 5.399925 1.126296 2.173634 18 H 5.678007 5.503002 6.289228 2.172082 1.124869 19 H 4.946853 4.754575 5.615506 2.178507 1.123605 20 H 4.059378 5.586681 3.035851 2.216300 3.511140 21 H 3.345381 2.922954 4.540553 3.410958 2.668199 22 H 3.347476 4.530967 2.940643 2.666669 3.289839 23 H 4.168759 3.213636 5.631804 3.520305 2.211220 16 17 18 19 20 16 H 0.000000 17 H 1.800348 0.000000 18 H 2.868429 2.265602 0.000000 19 H 2.292041 2.933949 1.799677 0.000000 20 H 2.493917 2.619486 4.252901 4.132062 0.000000 21 H 3.480448 4.475160 3.644593 2.208464 4.418609 22 H 2.281453 3.691130 4.364421 3.211552 2.498898 23 H 4.218374 4.188569 2.582571 2.508943 4.891295 21 22 23 21 H 0.000000 22 H 2.698927 0.000000 23 H 2.464113 4.378770 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 -0.838808 -0.734006 1.423829 2 6 0 -0.847031 0.666942 1.444143 3 6 0 -1.300190 1.335185 0.305427 4 6 0 -1.305093 -1.380460 0.280328 5 1 0 -0.301827 -1.298017 2.207539 6 1 0 -0.377739 1.210579 2.265293 7 6 0 1.436256 1.160943 -0.252390 8 6 0 0.255887 0.687061 -1.027399 9 6 0 0.297220 -0.722388 -1.014313 10 6 0 1.501649 -1.116873 -0.234288 11 8 0 2.151868 0.045283 0.225541 12 8 0 2.026094 -2.179662 0.058290 13 8 0 1.887502 2.256424 0.041662 14 6 0 -2.426910 0.753311 -0.481850 15 6 0 -2.395372 -0.771667 -0.540143 16 1 0 -2.442908 1.178643 -1.519863 17 1 0 -3.383502 1.083886 0.012311 18 1 0 -3.379340 -1.174159 -0.172530 19 1 0 -2.295836 -1.106979 -1.607919 20 1 0 -1.139445 2.421287 0.205375 21 1 0 -0.112311 -1.393863 -1.772940 22 1 0 -0.184125 1.303777 -1.815275 23 1 0 -1.172326 -2.469797 0.174004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2597820 0.8559282 0.6490861 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 468.4888014224 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.013917 -0.001719 -0.004875 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.510157926774E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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 0.002121532 -0.000239706 -0.003372045 2 6 -0.005438297 -0.004117099 0.007405209 3 6 -0.001366956 0.000099116 0.001092186 4 6 -0.000921118 0.000455620 -0.002088042 5 1 -0.002753663 -0.000409664 -0.002063097 6 1 0.005097517 0.003275335 -0.002174958 7 6 -0.000103669 0.000542616 -0.000660043 8 6 -0.000158397 0.000148517 0.000287633 9 6 -0.002674386 0.001180424 0.000176342 10 6 0.000376902 0.000114109 0.000234968 11 8 0.000145161 -0.000683928 0.000003511 12 8 -0.000265496 0.000439932 -0.000264485 13 8 0.000017144 -0.000351003 0.000105297 14 6 0.001495572 0.000734906 0.002559015 15 6 0.002379606 -0.000545947 -0.001109414 16 1 0.000670398 0.000021836 0.000488577 17 1 -0.000031897 -0.000139112 0.000166753 18 1 0.000485490 0.000738319 0.000254305 19 1 -0.000223883 0.000465964 -0.000007490 20 1 -0.000412609 0.000216201 -0.000084531 21 1 0.000692477 -0.001388034 -0.000430986 22 1 0.000362972 0.000069441 -0.000340964 23 1 0.000505599 -0.000627843 -0.000177739 ------------------------------------------------------------------- Cartesian Forces: Max 0.007405209 RMS 0.001752682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006297833 RMS 0.000849321 Search for a saddle point. Step number 40 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 24 28 29 30 31 35 36 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07007 0.00109 0.00329 0.00892 0.01009 Eigenvalues --- 0.01309 0.01427 0.01725 0.01919 0.02379 Eigenvalues --- 0.02533 0.02786 0.02940 0.03133 0.03859 Eigenvalues --- 0.04078 0.04198 0.04445 0.04762 0.04870 Eigenvalues --- 0.05276 0.05294 0.06038 0.06188 0.06751 Eigenvalues --- 0.07188 0.07369 0.07746 0.08791 0.10047 Eigenvalues --- 0.10745 0.11258 0.12148 0.12598 0.13027 Eigenvalues --- 0.14253 0.15614 0.16936 0.24039 0.25153 Eigenvalues --- 0.28754 0.30524 0.34516 0.35140 0.36204 Eigenvalues --- 0.37858 0.39216 0.39379 0.39730 0.41117 Eigenvalues --- 0.41191 0.41304 0.42965 0.43886 0.44014 Eigenvalues --- 0.45212 0.45820 0.56540 0.65760 0.72196 Eigenvalues --- 0.78789 1.40093 1.40965 Eigenvectors required to have negative eigenvalues: R6 R9 D68 D66 D55 1 -0.50046 -0.49136 -0.21358 0.19393 0.16708 R1 D74 D58 D15 D75 1 -0.16702 -0.15399 0.15100 0.14423 -0.13501 RFO step: Lambda0=3.515444769D-05 Lambda=-9.53162400D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02349150 RMS(Int)= 0.00034076 Iteration 2 RMS(Cart)= 0.00039424 RMS(Int)= 0.00007953 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64773 -0.00505 0.00000 -0.00994 -0.00990 2.63783 R2 2.63406 -0.00082 0.00000 -0.00274 -0.00268 2.63139 R3 2.08783 -0.00287 0.00000 -0.00922 -0.00922 2.07862 R4 2.63789 -0.00063 0.00000 -0.00590 -0.00592 2.63197 R5 2.06150 0.00630 0.00000 0.01902 0.01902 2.08053 R6 4.06087 -0.00090 0.00000 0.02586 0.02582 4.08669 R7 2.82062 -0.00237 0.00000 -0.00403 -0.00410 2.81652 R8 2.08339 -0.00008 0.00000 -0.00028 -0.00028 2.08311 R9 4.08660 -0.00080 0.00000 0.00448 0.00449 4.09109 R10 2.82355 -0.00318 0.00000 -0.00958 -0.00950 2.81405 R11 2.08349 -0.00016 0.00000 -0.00035 -0.00035 2.08314 R12 2.81466 -0.00008 0.00000 -0.00034 -0.00035 2.81431 R13 2.66258 -0.00008 0.00000 0.00024 0.00027 2.66285 R14 2.30683 -0.00013 0.00000 -0.00031 -0.00031 2.30652 R15 2.66473 -0.00061 0.00000 -0.00384 -0.00394 2.66079 R16 2.06551 0.00003 0.00000 -0.00024 -0.00024 2.06527 R17 2.81227 0.00029 0.00000 0.00268 0.00267 2.81493 R18 2.06500 0.00020 0.00000 0.00039 0.00039 2.06539 R19 2.66233 0.00004 0.00000 0.00030 0.00033 2.66265 R20 2.30683 -0.00025 0.00000 -0.00030 -0.00030 2.30653 R21 2.88451 -0.00300 0.00000 -0.00740 -0.00738 2.87713 R22 2.12006 -0.00028 0.00000 0.00083 0.00083 2.12089 R23 2.12839 -0.00013 0.00000 -0.00022 -0.00022 2.12817 R24 2.12570 -0.00001 0.00000 0.00241 0.00241 2.12810 R25 2.12331 -0.00041 0.00000 -0.00205 -0.00205 2.12125 A1 2.06423 0.00046 0.00000 -0.00036 -0.00055 2.06368 A2 2.09786 -0.00042 0.00000 0.00241 0.00232 2.10018 A3 2.10338 0.00005 0.00000 0.00312 0.00302 2.10640 A4 2.05865 0.00001 0.00000 0.00559 0.00541 2.06406 A5 2.10211 0.00010 0.00000 -0.00093 -0.00087 2.10123 A6 2.11195 -0.00010 0.00000 -0.00641 -0.00636 2.10560 A7 1.69763 0.00053 0.00000 -0.00565 -0.00553 1.69210 A8 2.08140 -0.00037 0.00000 0.00956 0.00926 2.09065 A9 2.09243 0.00020 0.00000 -0.00060 -0.00057 2.09187 A10 1.67287 -0.00033 0.00000 -0.01854 -0.01854 1.65433 A11 1.70647 -0.00026 0.00000 0.00783 0.00780 1.71427 A12 2.03335 0.00018 0.00000 -0.00226 -0.00215 2.03121 A13 1.67311 0.00053 0.00000 0.01075 0.01077 1.68388 A14 2.10089 -0.00011 0.00000 -0.00431 -0.00434 2.09655 A15 2.09100 0.00024 0.00000 0.00540 0.00544 2.09644 A16 1.65884 -0.00028 0.00000 -0.00690 -0.00694 1.65190 A17 1.72511 -0.00033 0.00000 -0.01363 -0.01363 1.71148 A18 2.02360 -0.00011 0.00000 0.00243 0.00239 2.02598 A19 1.90400 -0.00018 0.00000 -0.00139 -0.00147 1.90253 A20 2.35153 0.00003 0.00000 0.00102 0.00103 2.35256 A21 2.02765 0.00015 0.00000 0.00040 0.00042 2.02807 A22 1.72660 0.00000 0.00000 0.00913 0.00918 1.73578 A23 1.89329 -0.00061 0.00000 -0.01220 -0.01230 1.88099 A24 1.55619 0.00041 0.00000 -0.00572 -0.00562 1.55058 A25 1.86497 0.00038 0.00000 0.00308 0.00311 1.86808 A26 2.11131 -0.00047 0.00000 -0.00700 -0.00699 2.10432 A27 2.19254 0.00013 0.00000 0.00840 0.00833 2.20087 A28 1.86293 -0.00030 0.00000 0.01079 0.01067 1.87361 A29 1.77748 0.00000 0.00000 -0.01990 -0.01977 1.75770 A30 1.52172 0.00058 0.00000 0.02087 0.02095 1.54267 A31 1.86872 -0.00018 0.00000 -0.00162 -0.00162 1.86710 A32 2.21026 -0.00008 0.00000 -0.00819 -0.00841 2.20185 A33 2.09937 0.00011 0.00000 0.00267 0.00276 2.10214 A34 1.90280 -0.00003 0.00000 0.00022 0.00012 1.90292 A35 2.35196 0.00002 0.00000 -0.00030 -0.00027 2.35169 A36 2.02826 0.00001 0.00000 0.00026 0.00028 2.02854 A37 1.88395 0.00002 0.00000 0.00021 0.00017 1.88411 A38 1.97579 0.00034 0.00000 0.00418 0.00376 1.97955 A39 1.92942 -0.00025 0.00000 -0.00709 -0.00694 1.92247 A40 1.87056 -0.00001 0.00000 0.00325 0.00334 1.87390 A41 1.92168 0.00003 0.00000 -0.00251 -0.00238 1.91929 A42 1.90449 -0.00037 0.00000 0.00149 0.00159 1.90608 A43 1.85726 0.00025 0.00000 0.00078 0.00073 1.85799 A44 1.98359 -0.00013 0.00000 0.00149 0.00120 1.98479 A45 1.88920 -0.00045 0.00000 -0.01351 -0.01343 1.87577 A46 1.91304 0.00011 0.00000 0.00727 0.00730 1.92034 A47 1.90384 0.00007 0.00000 -0.00302 -0.00300 1.90084 A48 1.91375 0.00032 0.00000 0.00606 0.00610 1.91985 A49 1.85592 0.00010 0.00000 0.00137 0.00137 1.85730 D1 -0.02005 0.00037 0.00000 0.02242 0.02242 0.00237 D2 -3.00822 0.00029 0.00000 0.03571 0.03571 -2.97250 D3 2.92147 0.00086 0.00000 0.05158 0.05159 2.97306 D4 -0.06670 0.00078 0.00000 0.06487 0.06489 -0.00181 D5 1.17272 -0.00020 0.00000 -0.01977 -0.01978 1.15294 D6 -0.56143 -0.00017 0.00000 -0.01735 -0.01729 -0.57872 D7 2.98267 -0.00020 0.00000 -0.02790 -0.02786 2.95481 D8 -1.76814 -0.00064 0.00000 -0.04894 -0.04898 -1.81712 D9 2.78089 -0.00061 0.00000 -0.04653 -0.04649 2.73441 D10 0.04181 -0.00064 0.00000 -0.05707 -0.05706 -0.01525 D11 -1.12969 -0.00045 0.00000 -0.01765 -0.01763 -1.14733 D12 0.63142 -0.00060 0.00000 -0.04045 -0.04054 0.59088 D13 -2.93314 -0.00053 0.00000 -0.02325 -0.02329 -2.95643 D14 1.85757 -0.00035 0.00000 -0.03051 -0.03045 1.82712 D15 -2.66450 -0.00051 0.00000 -0.05331 -0.05336 -2.71786 D16 0.05412 -0.00043 0.00000 -0.03611 -0.03611 0.01801 D17 -0.97607 -0.00044 0.00000 0.01241 0.01242 -0.96365 D18 0.96508 -0.00020 0.00000 0.01597 0.01592 0.98100 D19 -3.09214 -0.00004 0.00000 0.01980 0.01981 -3.07232 D20 -3.08008 -0.00009 0.00000 0.00755 0.00766 -3.07242 D21 -1.13893 0.00014 0.00000 0.01112 0.01116 -1.12777 D22 1.08704 0.00031 0.00000 0.01494 0.01505 1.10209 D23 1.14674 -0.00016 0.00000 0.01227 0.01231 1.15905 D24 3.08789 0.00007 0.00000 0.01583 0.01581 3.10370 D25 -0.96933 0.00024 0.00000 0.01966 0.01971 -0.94962 D26 -0.63330 0.00026 0.00000 0.05159 0.05163 -0.58167 D27 -2.79857 0.00016 0.00000 0.05726 0.05733 -2.74125 D28 1.46745 -0.00001 0.00000 0.05821 0.05822 1.52567 D29 1.14204 0.00060 0.00000 0.03610 0.03605 1.17809 D30 -1.02323 0.00050 0.00000 0.04177 0.04175 -0.98148 D31 -3.04039 0.00033 0.00000 0.04272 0.04264 -2.99776 D32 2.91727 0.00017 0.00000 0.03470 0.03470 2.95197 D33 0.75200 0.00007 0.00000 0.04037 0.04040 0.79240 D34 -1.26517 -0.00010 0.00000 0.04131 0.04129 -1.22388 D35 -1.04811 0.00046 0.00000 0.02178 0.02190 -1.02621 D36 0.90843 0.00016 0.00000 0.01560 0.01561 0.92403 D37 3.00929 0.00039 0.00000 0.02150 0.02136 3.03066 D38 1.06873 0.00039 0.00000 0.01798 0.01801 1.08674 D39 3.02527 0.00009 0.00000 0.01179 0.01172 3.03699 D40 -1.15705 0.00032 0.00000 0.01769 0.01748 -1.13957 D41 3.11549 0.00015 0.00000 0.01650 0.01666 3.13215 D42 -1.21115 -0.00015 0.00000 0.01032 0.01036 -1.20079 D43 0.88971 0.00008 0.00000 0.01622 0.01612 0.90583 D44 0.50773 -0.00023 0.00000 0.02909 0.02907 0.53681 D45 -1.61008 0.00009 0.00000 0.04159 0.04158 -1.56851 D46 2.65579 0.00017 0.00000 0.04353 0.04351 2.69930 D47 -1.23448 -0.00066 0.00000 0.02149 0.02148 -1.21300 D48 2.93089 -0.00034 0.00000 0.03400 0.03398 2.96487 D49 0.91358 -0.00026 0.00000 0.03593 0.03591 0.94949 D50 -3.02150 -0.00012 0.00000 0.03998 0.04000 -2.98150 D51 1.14387 0.00020 0.00000 0.05249 0.05250 1.19637 D52 -0.87344 0.00027 0.00000 0.05442 0.05443 -0.81901 D53 1.94985 -0.00043 0.00000 -0.00261 -0.00267 1.94718 D54 -0.01377 0.00012 0.00000 0.00614 0.00614 -0.00764 D55 -2.68543 -0.00004 0.00000 -0.00520 -0.00517 -2.69060 D56 -1.18882 -0.00055 0.00000 -0.01372 -0.01378 -1.20260 D57 3.13074 0.00000 0.00000 -0.00497 -0.00497 3.12577 D58 0.45908 -0.00015 0.00000 -0.01632 -0.01627 0.44281 D59 0.02373 -0.00028 0.00000 -0.01562 -0.01561 0.00812 D60 -3.12017 -0.00019 0.00000 -0.00682 -0.00683 -3.12700 D61 0.04513 -0.00004 0.00000 -0.01990 -0.01985 0.02529 D62 -1.84771 0.00017 0.00000 -0.00136 -0.00136 -1.84907 D63 1.77644 0.00045 0.00000 0.01275 0.01264 1.78908 D64 1.89159 -0.00013 0.00000 -0.01323 -0.01319 1.87840 D65 -0.00125 0.00008 0.00000 0.00530 0.00529 0.00404 D66 -2.66028 0.00037 0.00000 0.01942 0.01929 -2.64099 D67 -1.74799 -0.00016 0.00000 -0.00665 -0.00651 -1.75450 D68 2.64235 0.00004 0.00000 0.01189 0.01197 2.65433 D69 -0.01668 0.00033 0.00000 0.02600 0.02597 0.00929 D70 -1.93629 0.00014 0.00000 -0.01817 -0.01815 -1.95444 D71 1.22648 0.00016 0.00000 -0.02975 -0.02972 1.19677 D72 0.01589 -0.00025 0.00000 -0.01510 -0.01508 0.00081 D73 -3.10452 -0.00023 0.00000 -0.02668 -0.02665 -3.13117 D74 2.71165 -0.00057 0.00000 -0.03163 -0.03172 2.67992 D75 -0.40876 -0.00055 0.00000 -0.04322 -0.04329 -0.45205 D76 -0.02450 0.00033 0.00000 0.01890 0.01890 -0.00560 D77 3.10033 0.00031 0.00000 0.02806 0.02805 3.12838 D78 0.07261 0.00015 0.00000 -0.04365 -0.04368 0.02894 D79 2.18223 -0.00047 0.00000 -0.06209 -0.06213 2.12011 D80 -2.07506 -0.00014 0.00000 -0.05876 -0.05877 -2.13383 D81 2.24211 0.00009 0.00000 -0.05182 -0.05186 2.19025 D82 -1.93146 -0.00053 0.00000 -0.07026 -0.07031 -2.00177 D83 0.09444 -0.00020 0.00000 -0.06693 -0.06695 0.02748 D84 -2.00872 0.00020 0.00000 -0.05144 -0.05142 -2.06014 D85 0.10090 -0.00042 0.00000 -0.06988 -0.06987 0.03103 D86 2.12679 -0.00009 0.00000 -0.06655 -0.06651 2.06028 Item Value Threshold Converged? Maximum Force 0.006298 0.000450 NO RMS Force 0.000849 0.000300 NO Maximum Displacement 0.099599 0.001800 NO RMS Displacement 0.023489 0.001200 NO Predicted change in Energy=-5.114455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454514 1.356350 0.704175 2 6 0 -0.169370 1.355161 -0.662269 3 6 0 -0.679706 0.319739 -1.441559 4 6 0 -1.231746 0.320509 1.215949 5 1 0 0.055644 2.060852 1.377466 6 1 0 0.566978 2.060080 -1.078215 7 6 0 1.835585 -0.733582 -0.722927 8 6 0 0.462003 -1.277460 -0.534793 9 6 0 0.198385 -1.262642 0.848260 10 6 0 1.407355 -0.704004 1.515508 11 8 0 2.370602 -0.392875 0.535364 12 8 0 1.723605 -0.479830 2.672881 13 8 0 2.558737 -0.538616 -1.686674 14 6 0 -2.006747 -0.271986 -1.109551 15 6 0 -2.304688 -0.290386 0.383410 16 1 0 -2.082677 -1.310476 -1.528347 17 1 0 -2.789990 0.342406 -1.636175 18 1 0 -3.251503 0.288837 0.573787 19 1 0 -2.502562 -1.342021 0.722466 20 1 0 -0.332401 0.191914 -2.479911 21 1 0 -0.465248 -1.944887 1.385564 22 1 0 0.033044 -1.968564 -1.264718 23 1 0 -1.330424 0.189566 2.306037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395879 0.000000 3 C 2.393626 1.392779 0.000000 4 C 1.392469 2.393084 2.714239 0.000000 5 H 1.099957 2.170058 3.393982 2.170774 0.000000 6 H 2.171543 1.100968 2.171411 3.394806 2.508353 7 C 3.413062 2.895923 2.820037 3.778739 3.922844 8 C 3.051557 2.710272 2.162584 2.913312 3.868616 9 C 2.702991 3.044641 2.918603 2.164910 3.368390 10 C 2.893073 3.386581 3.761398 2.846791 3.080683 11 O 3.327095 3.307781 3.704109 3.734839 3.476916 12 O 3.462883 4.251326 4.831545 3.390766 3.303824 13 O 4.287976 3.475394 3.359221 4.850884 4.734096 14 C 2.889725 2.494719 1.490438 2.521830 3.985078 15 C 2.497554 2.891515 2.518597 1.489133 3.476728 16 H 3.840187 3.393591 2.152548 3.303839 4.937816 17 H 3.458290 2.973519 2.119360 3.250110 4.486950 18 H 2.996620 3.487754 3.267523 2.119621 3.837077 19 H 3.387631 3.825712 3.281349 2.150001 4.307318 20 H 3.392525 2.164150 1.102332 3.805882 4.303820 21 H 3.370842 3.895059 3.628656 2.397563 4.039473 22 H 3.894780 3.383942 2.403251 3.604616 4.818490 23 H 2.166694 3.393744 3.805897 1.102350 2.507018 6 7 8 9 10 6 H 0.000000 7 C 3.088711 0.000000 8 C 3.383120 1.489270 0.000000 9 C 3.858452 2.330013 1.408031 0.000000 10 C 3.882498 2.279221 2.329437 1.489599 0.000000 11 O 3.445821 1.409121 2.360186 2.360705 1.409016 12 O 4.675430 3.407117 3.537941 2.503663 1.220565 13 O 3.330247 1.220560 2.503800 3.538555 3.406905 14 C 3.473266 3.889224 2.726912 3.110793 4.328241 15 C 3.988422 4.308395 3.077660 2.725205 3.902818 16 H 4.310910 4.041570 2.731966 3.294510 4.670459 17 H 3.811950 4.836085 3.796376 4.204638 5.352176 18 H 4.521859 5.348390 4.179995 3.792644 4.855670 19 H 4.923294 4.612904 3.220794 2.705039 4.040227 20 H 2.502734 2.940017 2.563907 3.670721 4.448909 21 H 4.814090 3.347660 2.234508 1.092960 2.250182 22 H 4.068149 2.251194 1.092896 2.233907 3.349254 23 H 4.307217 4.477772 3.665416 2.563451 2.986443 11 12 13 14 15 11 O 0.000000 12 O 2.234982 0.000000 13 O 2.234746 4.439214 0.000000 14 C 4.677771 5.316532 4.609534 0.000000 15 C 4.678882 4.637317 5.291481 1.522512 0.000000 16 H 4.993255 5.729579 4.707819 1.122326 2.178231 17 H 5.646940 6.294170 5.421036 1.126180 2.171329 18 H 5.663415 5.454240 6.289137 2.167387 1.126144 19 H 4.968260 4.733706 5.662699 2.178783 1.122519 20 H 4.091466 5.588351 3.085705 2.212809 3.510148 21 H 3.342698 2.931664 4.534394 3.376450 2.669312 22 H 3.344738 4.536410 2.932903 2.657668 3.316263 23 H 4.143925 3.147977 5.621171 3.512362 2.208176 16 17 18 19 20 16 H 0.000000 17 H 1.801094 0.000000 18 H 2.888412 2.258272 0.000000 19 H 2.289860 2.912576 1.800755 0.000000 20 H 2.495219 2.602745 4.225591 4.161463 0.000000 21 H 3.392555 4.446014 3.662202 2.225712 4.418763 22 H 2.231335 3.667163 4.389101 3.281883 2.505576 23 H 4.185513 4.206510 2.588646 2.495469 4.888901 21 22 23 21 H 0.000000 22 H 2.696823 0.000000 23 H 2.480261 4.389404 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 -0.854192 -0.724333 1.426331 2 6 0 -0.841417 0.671355 1.445597 3 6 0 -1.293878 1.350654 0.317030 4 6 0 -1.316014 -1.363221 0.278502 5 1 0 -0.361772 -1.295451 2.227113 6 1 0 -0.340130 1.212554 2.262876 7 6 0 1.461933 1.144390 -0.244725 8 6 0 0.273033 0.701683 -1.024759 9 6 0 0.281711 -0.706320 -1.026332 10 6 0 1.473441 -1.134800 -0.242055 11 8 0 2.157149 0.008750 0.216381 12 8 0 1.959639 -2.212156 0.062404 13 8 0 1.938517 2.227003 0.056248 14 6 0 -2.401530 0.776382 -0.498276 15 6 0 -2.398771 -0.745655 -0.536218 16 1 0 -2.365346 1.185859 -1.542611 17 1 0 -3.370169 1.134090 -0.048760 18 1 0 -3.381023 -1.122527 -0.134535 19 1 0 -2.332242 -1.103086 -1.598228 20 1 0 -1.135019 2.438054 0.230642 21 1 0 -0.130304 -1.352842 -1.805315 22 1 0 -0.154418 1.343865 -1.798910 23 1 0 -1.177910 -2.450103 0.156887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578667 0.8578843 0.6508967 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 468.6204007750 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.001602 0.000906 0.007896 Ang= -0.93 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) = -0.514757133966E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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 -0.000311537 -0.000143810 0.001482139 2 6 0.000622139 0.000406624 -0.001782183 3 6 -0.000326703 0.000217268 -0.000494478 4 6 0.000616479 -0.000124862 0.000614242 5 1 0.000139081 0.000449246 0.000336847 6 1 -0.000002614 -0.000104694 0.000185619 7 6 -0.000040547 0.000107456 0.000141878 8 6 0.000560070 -0.000104529 -0.000154328 9 6 0.000241144 -0.000326168 0.000012195 10 6 -0.000132900 0.000123401 0.000034608 11 8 -0.000235509 -0.000036896 0.000054975 12 8 0.000034869 -0.000077204 -0.000088274 13 8 -0.000015770 -0.000081268 -0.000036158 14 6 0.000500833 -0.000200289 -0.000231496 15 6 -0.001479812 -0.000055936 -0.000353866 16 1 -0.000012859 -0.000010425 0.000001244 17 1 -0.000099598 -0.000067209 0.000139882 18 1 -0.000142680 0.000009628 0.000172078 19 1 -0.000055963 -0.000062329 -0.000080216 20 1 0.000001408 -0.000327957 0.000000607 21 1 -0.000046599 0.000071012 0.000043784 22 1 -0.000008676 0.000110239 -0.000089881 23 1 0.000195745 0.000228701 0.000090781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782183 RMS 0.000403865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001650605 RMS 0.000203951 Search for a saddle point. Step number 41 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 11 24 27 28 29 31 32 35 36 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06863 0.00129 0.00372 0.00930 0.00976 Eigenvalues --- 0.01310 0.01414 0.01720 0.01847 0.02379 Eigenvalues --- 0.02504 0.02763 0.03052 0.03151 0.03883 Eigenvalues --- 0.04072 0.04198 0.04416 0.04750 0.04864 Eigenvalues --- 0.05272 0.05307 0.06025 0.06208 0.06777 Eigenvalues --- 0.07196 0.07378 0.07804 0.08789 0.10070 Eigenvalues --- 0.10752 0.11300 0.12177 0.12645 0.13029 Eigenvalues --- 0.14280 0.15630 0.17002 0.24057 0.25299 Eigenvalues --- 0.28864 0.30581 0.34588 0.35159 0.36371 Eigenvalues --- 0.37928 0.39223 0.39387 0.39755 0.41119 Eigenvalues --- 0.41229 0.41347 0.42999 0.43902 0.44441 Eigenvalues --- 0.45226 0.45890 0.56577 0.65817 0.72224 Eigenvalues --- 0.78859 1.40097 1.40968 Eigenvectors required to have negative eigenvalues: R6 R9 D68 D66 D55 1 -0.50381 -0.48107 -0.22114 0.18954 0.16857 R1 D15 D74 D58 D75 1 -0.16047 0.15399 -0.15290 0.15197 -0.13548 RFO step: Lambda0=3.265539245D-06 Lambda=-5.83620815D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01451607 RMS(Int)= 0.00009169 Iteration 2 RMS(Cart)= 0.00012575 RMS(Int)= 0.00002753 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63783 0.00165 0.00000 0.00286 0.00290 2.64073 R2 2.63139 0.00020 0.00000 0.00054 0.00056 2.63194 R3 2.07862 0.00056 0.00000 0.00132 0.00132 2.07994 R4 2.63197 0.00038 0.00000 0.00029 0.00031 2.63228 R5 2.08053 -0.00014 0.00000 -0.00179 -0.00179 2.07874 R6 4.08669 0.00021 0.00000 -0.00210 -0.00210 4.08459 R7 2.81652 0.00027 0.00000 0.00007 0.00008 2.81660 R8 2.08311 0.00004 0.00000 0.00011 0.00011 2.08321 R9 4.09109 0.00028 0.00000 -0.00616 -0.00617 4.08492 R10 2.81405 0.00128 0.00000 0.00314 0.00312 2.81718 R11 2.08314 0.00005 0.00000 0.00000 0.00000 2.08314 R12 2.81431 -0.00017 0.00000 0.00017 0.00016 2.81448 R13 2.66285 -0.00001 0.00000 -0.00034 -0.00033 2.66253 R14 2.30652 0.00001 0.00000 -0.00002 -0.00002 2.30651 R15 2.66079 0.00030 0.00000 0.00048 0.00044 2.66123 R16 2.06527 -0.00001 0.00000 0.00024 0.00024 2.06551 R17 2.81493 -0.00018 0.00000 -0.00061 -0.00062 2.81431 R18 2.06539 0.00001 0.00000 -0.00006 -0.00006 2.06533 R19 2.66265 -0.00010 0.00000 -0.00006 -0.00005 2.66260 R20 2.30653 -0.00009 0.00000 0.00001 0.00001 2.30654 R21 2.87713 0.00049 0.00000 0.00190 0.00190 2.87903 R22 2.12089 0.00001 0.00000 0.00034 0.00034 2.12123 R23 2.12817 -0.00003 0.00000 -0.00026 -0.00026 2.12791 R24 2.12810 0.00015 0.00000 -0.00022 -0.00022 2.12789 R25 2.12125 0.00004 0.00000 -0.00014 -0.00014 2.12111 A1 2.06368 -0.00013 0.00000 -0.00030 -0.00034 2.06334 A2 2.10018 0.00007 0.00000 -0.00087 -0.00086 2.09932 A3 2.10640 0.00006 0.00000 0.00149 0.00151 2.10790 A4 2.06406 -0.00013 0.00000 -0.00066 -0.00070 2.06337 A5 2.10123 -0.00007 0.00000 -0.00211 -0.00209 2.09914 A6 2.10560 0.00018 0.00000 0.00258 0.00260 2.10819 A7 1.69210 -0.00006 0.00000 -0.00316 -0.00318 1.68893 A8 2.09065 0.00005 0.00000 0.00247 0.00243 2.09309 A9 2.09187 0.00001 0.00000 0.00257 0.00258 2.09445 A10 1.65433 0.00000 0.00000 0.00039 0.00037 1.65471 A11 1.71427 -0.00004 0.00000 -0.00226 -0.00224 1.71204 A12 2.03121 -0.00002 0.00000 -0.00304 -0.00303 2.02817 A13 1.68388 -0.00004 0.00000 0.00460 0.00459 1.68847 A14 2.09655 0.00006 0.00000 -0.00347 -0.00353 2.09302 A15 2.09644 -0.00019 0.00000 -0.00281 -0.00281 2.09363 A16 1.65190 0.00000 0.00000 0.00329 0.00328 1.65519 A17 1.71148 0.00009 0.00000 0.00085 0.00086 1.71234 A18 2.02598 0.00012 0.00000 0.00296 0.00297 2.02895 A19 1.90253 -0.00007 0.00000 0.00014 0.00013 1.90266 A20 2.35256 -0.00004 0.00000 -0.00053 -0.00052 2.35204 A21 2.02807 0.00011 0.00000 0.00038 0.00038 2.02845 A22 1.73578 0.00000 0.00000 0.01106 0.01112 1.74690 A23 1.88099 0.00009 0.00000 -0.00331 -0.00342 1.87757 A24 1.55058 -0.00009 0.00000 -0.00274 -0.00271 1.54786 A25 1.86808 -0.00002 0.00000 -0.00051 -0.00051 1.86757 A26 2.10432 0.00006 0.00000 -0.00123 -0.00123 2.10309 A27 2.20087 -0.00004 0.00000 -0.00023 -0.00023 2.20064 A28 1.87361 0.00014 0.00000 0.00452 0.00442 1.87802 A29 1.75770 -0.00009 0.00000 -0.00855 -0.00851 1.74919 A30 1.54267 -0.00006 0.00000 0.00181 0.00184 1.54451 A31 1.86710 0.00000 0.00000 0.00036 0.00038 1.86748 A32 2.20185 0.00000 0.00000 0.00094 0.00093 2.20278 A33 2.10214 0.00001 0.00000 -0.00063 -0.00064 2.10150 A34 1.90292 -0.00005 0.00000 -0.00014 -0.00016 1.90277 A35 2.35169 0.00006 0.00000 0.00035 0.00036 2.35205 A36 2.02854 -0.00001 0.00000 -0.00021 -0.00020 2.02834 A37 1.88411 0.00014 0.00000 0.00016 0.00016 1.88427 A38 1.97955 0.00035 0.00000 0.00256 0.00246 1.98201 A39 1.92247 -0.00006 0.00000 -0.00161 -0.00158 1.92090 A40 1.87390 -0.00003 0.00000 0.00190 0.00193 1.87583 A41 1.91929 -0.00016 0.00000 -0.00086 -0.00083 1.91847 A42 1.90608 -0.00017 0.00000 -0.00185 -0.00183 1.90425 A43 1.85799 0.00005 0.00000 -0.00026 -0.00028 1.85771 A44 1.98479 -0.00026 0.00000 -0.00301 -0.00313 1.98166 A45 1.87577 0.00007 0.00000 0.00004 0.00008 1.87584 A46 1.92034 0.00011 0.00000 -0.00067 -0.00064 1.91971 A47 1.90084 0.00026 0.00000 0.00352 0.00355 1.90439 A48 1.91985 -0.00008 0.00000 -0.00095 -0.00092 1.91893 A49 1.85730 -0.00008 0.00000 0.00146 0.00144 1.85874 D1 0.00237 -0.00001 0.00000 -0.00033 -0.00033 0.00204 D2 -2.97250 0.00005 0.00000 0.00069 0.00071 -2.97180 D3 2.97306 0.00000 0.00000 0.00189 0.00187 2.97494 D4 -0.00181 0.00006 0.00000 0.00291 0.00291 0.00110 D5 1.15294 -0.00008 0.00000 -0.00448 -0.00453 1.14841 D6 -0.57872 -0.00007 0.00000 -0.01041 -0.01041 -0.58913 D7 2.95481 -0.00005 0.00000 -0.00133 -0.00137 2.95344 D8 -1.81712 -0.00009 0.00000 -0.00647 -0.00650 -1.82362 D9 2.73441 -0.00007 0.00000 -0.01240 -0.01238 2.72203 D10 -0.01525 -0.00005 0.00000 -0.00332 -0.00334 -0.01859 D11 -1.14733 0.00004 0.00000 -0.00331 -0.00327 -1.15059 D12 0.59088 0.00001 0.00000 -0.00421 -0.00421 0.58667 D13 -2.95643 0.00011 0.00000 0.00065 0.00068 -2.95575 D14 1.82712 -0.00005 0.00000 -0.00479 -0.00477 1.82234 D15 -2.71786 -0.00007 0.00000 -0.00569 -0.00571 -2.72358 D16 0.01801 0.00003 0.00000 -0.00084 -0.00083 0.01718 D17 -0.96365 0.00015 0.00000 0.01753 0.01752 -0.94613 D18 0.98100 0.00015 0.00000 0.02049 0.02046 1.00146 D19 -3.07232 0.00010 0.00000 0.01844 0.01842 -3.05390 D20 -3.07242 0.00011 0.00000 0.01548 0.01550 -3.05692 D21 -1.12777 0.00011 0.00000 0.01844 0.01844 -1.10932 D22 1.10209 0.00006 0.00000 0.01638 0.01640 1.11850 D23 1.15905 0.00014 0.00000 0.01890 0.01891 1.17796 D24 3.10370 0.00014 0.00000 0.02186 0.02185 3.12556 D25 -0.94962 0.00009 0.00000 0.01981 0.01981 -0.92981 D26 -0.58167 0.00001 0.00000 0.01892 0.01894 -0.56274 D27 -2.74125 0.00001 0.00000 0.01941 0.01943 -2.72181 D28 1.52567 0.00000 0.00000 0.01950 0.01951 1.54518 D29 1.17809 -0.00005 0.00000 0.01594 0.01592 1.19401 D30 -0.98148 -0.00005 0.00000 0.01643 0.01642 -0.96506 D31 -2.99776 -0.00006 0.00000 0.01652 0.01650 -2.98126 D32 2.95197 -0.00010 0.00000 0.01301 0.01302 2.96499 D33 0.79240 -0.00010 0.00000 0.01350 0.01352 0.80591 D34 -1.22388 -0.00011 0.00000 0.01359 0.01360 -1.21028 D35 -1.02621 -0.00009 0.00000 0.02004 0.02006 -1.00615 D36 0.92403 -0.00009 0.00000 0.01840 0.01840 0.94243 D37 3.03066 -0.00010 0.00000 0.01744 0.01745 3.04811 D38 1.08674 -0.00004 0.00000 0.01785 0.01783 1.10458 D39 3.03699 -0.00004 0.00000 0.01621 0.01617 3.05316 D40 -1.13957 -0.00005 0.00000 0.01525 0.01522 -1.12435 D41 3.13215 0.00010 0.00000 0.02168 0.02168 -3.12936 D42 -1.20079 0.00010 0.00000 0.02004 0.02002 -1.18077 D43 0.90583 0.00009 0.00000 0.01908 0.01907 0.92490 D44 0.53681 0.00021 0.00000 0.02497 0.02495 0.56176 D45 -1.56851 -0.00001 0.00000 0.02240 0.02239 -1.54612 D46 2.69930 -0.00001 0.00000 0.02100 0.02097 2.72027 D47 -1.21300 0.00024 0.00000 0.01825 0.01827 -1.19473 D48 2.96487 0.00003 0.00000 0.01568 0.01571 2.98058 D49 0.94949 0.00002 0.00000 0.01427 0.01429 0.96378 D50 -2.98150 0.00011 0.00000 0.01507 0.01505 -2.96645 D51 1.19637 -0.00010 0.00000 0.01249 0.01249 1.20886 D52 -0.81901 -0.00010 0.00000 0.01109 0.01107 -0.80794 D53 1.94718 0.00006 0.00000 0.00369 0.00362 1.95080 D54 -0.00764 -0.00003 0.00000 0.00305 0.00306 -0.00457 D55 -2.69060 -0.00003 0.00000 0.00688 0.00687 -2.68373 D56 -1.20260 0.00004 0.00000 0.00225 0.00220 -1.20039 D57 3.12577 -0.00005 0.00000 0.00162 0.00164 3.12741 D58 0.44281 -0.00005 0.00000 0.00544 0.00545 0.44826 D59 0.00812 0.00004 0.00000 -0.00074 -0.00076 0.00736 D60 -3.12700 0.00005 0.00000 0.00040 0.00037 -3.12663 D61 0.02529 -0.00006 0.00000 -0.02247 -0.02249 0.00280 D62 -1.84907 -0.00001 0.00000 -0.01486 -0.01489 -1.86396 D63 1.78908 -0.00003 0.00000 -0.01601 -0.01605 1.77303 D64 1.87840 -0.00003 0.00000 -0.01158 -0.01157 1.86683 D65 0.00404 0.00002 0.00000 -0.00397 -0.00397 0.00007 D66 -2.64099 0.00000 0.00000 -0.00512 -0.00513 -2.64612 D67 -1.75450 0.00000 0.00000 -0.01602 -0.01601 -1.77051 D68 2.65433 0.00005 0.00000 -0.00842 -0.00841 2.64592 D69 0.00929 0.00003 0.00000 -0.00956 -0.00957 -0.00027 D70 -1.95444 -0.00011 0.00000 0.00207 0.00214 -1.95230 D71 1.19677 -0.00006 0.00000 0.00115 0.00121 1.19798 D72 0.00081 0.00000 0.00000 0.00367 0.00365 0.00446 D73 -3.13117 0.00006 0.00000 0.00275 0.00273 -3.12844 D74 2.67992 0.00002 0.00000 0.00525 0.00525 2.68517 D75 -0.45205 0.00007 0.00000 0.00433 0.00432 -0.44773 D76 -0.00560 -0.00003 0.00000 -0.00174 -0.00172 -0.00732 D77 3.12838 -0.00007 0.00000 -0.00101 -0.00099 3.12739 D78 0.02894 -0.00012 0.00000 -0.02770 -0.02770 0.00124 D79 2.12011 -0.00002 0.00000 -0.02713 -0.02714 2.09297 D80 -2.13383 0.00000 0.00000 -0.02388 -0.02387 -2.15770 D81 2.19025 -0.00006 0.00000 -0.02860 -0.02861 2.16164 D82 -2.00177 0.00004 0.00000 -0.02803 -0.02805 -2.02982 D83 0.02748 0.00005 0.00000 -0.02478 -0.02478 0.00270 D84 -2.06014 -0.00019 0.00000 -0.03048 -0.03047 -2.09061 D85 0.03103 -0.00009 0.00000 -0.02990 -0.02991 0.00112 D86 2.06028 -0.00008 0.00000 -0.02666 -0.02664 2.03365 Item Value Threshold Converged? Maximum Force 0.001651 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.050882 0.001800 NO RMS Displacement 0.014519 0.001200 NO Predicted change in Energy=-2.816396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449289 1.356836 0.699362 2 6 0 -0.172546 1.355027 -0.670373 3 6 0 -0.686979 0.317887 -1.444962 4 6 0 -1.222449 0.320177 1.216423 5 1 0 0.063748 2.064465 1.368315 6 1 0 0.560688 2.060189 -1.088893 7 6 0 1.844081 -0.721642 -0.716099 8 6 0 0.470156 -1.270450 -0.544859 9 6 0 0.194600 -1.267304 0.836178 10 6 0 1.398034 -0.716479 1.519013 11 8 0 2.368461 -0.393657 0.549834 12 8 0 1.705493 -0.505055 2.681148 13 8 0 2.574434 -0.515946 -1.672141 14 6 0 -2.008332 -0.280866 -1.102831 15 6 0 -2.308675 -0.280555 0.390786 16 1 0 -2.073101 -1.326566 -1.505742 17 1 0 -2.798938 0.316324 -1.637876 18 1 0 -3.245233 0.315763 0.578421 19 1 0 -2.521524 -1.326249 0.738781 20 1 0 -0.347758 0.186474 -2.485596 21 1 0 -0.475148 -1.952094 1.362474 22 1 0 0.052003 -1.959403 -1.283226 23 1 0 -1.311363 0.191208 2.307588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397413 0.000000 3 C 2.394585 1.392943 0.000000 4 C 1.392764 2.394412 2.714720 0.000000 5 H 1.100656 2.171494 3.395388 2.172536 0.000000 6 H 2.170856 1.100021 2.172343 3.394363 2.506959 7 C 3.403402 2.895070 2.831630 3.771424 3.908550 8 C 3.048950 2.705910 2.161472 2.914982 3.866143 9 C 2.705443 3.046492 2.914380 2.161646 3.376534 10 C 2.895352 3.398716 3.768600 2.834281 3.088152 11 O 3.320587 3.317155 3.717690 3.721362 3.467561 12 O 3.469467 4.268446 4.840035 3.376281 3.319833 13 O 4.274838 3.471308 3.373975 4.843473 4.712371 14 C 2.891468 2.496653 1.490480 2.521469 3.987563 15 C 2.496715 2.892098 2.521507 1.490786 3.476072 16 H 3.834044 3.391296 2.151570 3.293259 4.932081 17 H 3.473644 2.985448 2.120752 3.260729 4.504237 18 H 2.985927 3.475767 3.261709 2.121018 3.825081 19 H 3.390377 3.833099 3.292031 2.150920 4.310091 20 H 3.394704 2.165929 1.102388 3.806298 4.306834 21 H 3.374820 3.893724 3.616543 2.396458 4.052554 22 H 3.896074 3.378085 2.399647 3.615102 4.818955 23 H 2.165237 3.394058 3.806250 1.102352 2.506443 6 7 8 9 10 6 H 0.000000 7 C 3.086204 0.000000 8 C 3.375992 1.489357 0.000000 9 C 3.861623 2.329828 1.408263 0.000000 10 C 3.900283 2.279191 2.329680 1.489271 0.000000 11 O 3.460466 1.408948 2.360229 2.360281 1.408989 12 O 4.701517 3.406964 3.538221 2.503545 1.220569 13 O 3.321418 1.220550 2.503603 3.538335 3.406992 14 C 3.475715 3.896785 2.726446 3.096082 4.320551 15 C 3.987703 4.320317 3.094709 2.727349 3.899054 16 H 4.310535 4.041508 2.719301 3.260455 4.644366 17 H 3.824858 4.846099 3.794669 4.194054 5.352309 18 H 4.506439 5.352860 4.193082 3.795390 4.848728 19 H 4.930353 4.641200 3.255916 2.718508 4.042712 20 H 2.507361 2.959721 2.560872 3.666306 4.460942 21 H 4.814621 3.348627 2.235209 1.092926 2.249458 22 H 4.056309 2.250607 1.093020 2.234101 3.348015 23 H 4.305085 4.464617 3.666975 2.561295 2.964217 11 12 13 14 15 11 O 0.000000 12 O 2.234823 0.000000 13 O 2.234850 4.439178 0.000000 14 C 4.679780 5.306718 4.623972 0.000000 15 C 4.681206 4.627063 5.306207 1.523515 0.000000 16 H 4.982287 5.699360 4.720633 1.122506 2.178635 17 H 5.656161 6.294325 5.437552 1.126040 2.170734 18 H 5.658414 5.441037 6.294862 2.170829 1.126029 19 H 4.981704 4.723857 5.695430 2.178928 1.122444 20 H 4.114393 5.602614 3.113568 2.210871 3.512390 21 H 3.342936 2.930532 4.535566 3.349834 2.664591 22 H 3.343299 4.534911 2.932146 2.663646 3.345691 23 H 4.119815 3.118614 5.606936 3.512774 2.211634 16 17 18 19 20 16 H 0.000000 17 H 1.800940 0.000000 18 H 2.900840 2.260785 0.000000 19 H 2.288878 2.902327 1.801575 0.000000 20 H 2.495238 2.596878 4.219037 4.172552 0.000000 21 H 3.342365 4.421292 3.664872 2.228976 4.404242 22 H 2.228467 3.665048 4.417451 3.333532 2.492045 23 H 4.174370 4.218438 2.597187 2.495660 4.889087 21 22 23 21 H 0.000000 22 H 2.697716 0.000000 23 H 2.487216 4.402027 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 -0.850282 -0.701915 1.435146 2 6 0 -0.846817 0.695492 1.437503 3 6 0 -1.302138 1.357255 0.299503 4 6 0 -1.306488 -1.357456 0.294124 5 1 0 -0.356358 -1.259526 2.245425 6 1 0 -0.349486 1.247421 2.248725 7 6 0 1.468525 1.139467 -0.242827 8 6 0 0.277303 0.704507 -1.023843 9 6 0 0.276914 -0.703756 -1.024295 10 6 0 1.467805 -1.139723 -0.243502 11 8 0 2.157760 -0.000457 0.216154 12 8 0 1.949252 -2.219933 0.058400 13 8 0 1.950984 2.219245 0.058927 14 6 0 -2.400641 0.765092 -0.515460 15 6 0 -2.402738 -0.758416 -0.519406 16 1 0 -2.349331 1.150199 -1.568588 17 1 0 -3.375110 1.133892 -0.088420 18 1 0 -3.378643 -1.126879 -0.095395 19 1 0 -2.349644 -1.138672 -1.574141 20 1 0 -1.151375 2.444431 0.196653 21 1 0 -0.142190 -1.349032 -1.800476 22 1 0 -0.141923 1.348683 -1.801004 23 1 0 -1.158567 -2.444642 0.187704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578948 0.8574470 0.6505220 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 468.5755139506 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003195 0.000019 0.000771 Ang= 0.38 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) = -0.515017329640E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 0.000351814 0.000266473 -0.000403204 2 6 -0.000310799 0.000020088 0.000472607 3 6 0.000020179 -0.000212518 -0.000062980 4 6 -0.000256854 -0.000159391 0.000008428 5 1 -0.000009773 -0.000056300 0.000050529 6 1 0.000256308 0.000222920 -0.000250934 7 6 -0.000074660 0.000005213 0.000023064 8 6 0.000054986 -0.000040591 -0.000409028 9 6 -0.000081071 -0.000006824 0.000562883 10 6 0.000009735 0.000216733 0.000003871 11 8 -0.000051321 0.000028185 -0.000000559 12 8 0.000023459 -0.000076642 -0.000016650 13 8 0.000012005 -0.000027447 -0.000004302 14 6 -0.000177246 -0.000104529 0.000397636 15 6 0.000332208 -0.000020659 -0.000223648 16 1 -0.000048331 0.000037239 0.000012827 17 1 -0.000014036 0.000027842 0.000051742 18 1 0.000023118 -0.000032828 -0.000046460 19 1 -0.000148307 0.000012983 -0.000085035 20 1 0.000086279 0.000015658 0.000023031 21 1 -0.000024253 -0.000132835 -0.000078574 22 1 0.000030921 0.000061949 -0.000044275 23 1 -0.000004358 -0.000044720 0.000019030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562883 RMS 0.000170519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409219 RMS 0.000074895 Search for a saddle point. Step number 42 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 11 24 27 28 29 32 34 36 37 38 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06869 0.00110 0.00372 0.00926 0.01008 Eigenvalues --- 0.01341 0.01446 0.01711 0.01845 0.02383 Eigenvalues --- 0.02517 0.02754 0.03071 0.03160 0.03825 Eigenvalues --- 0.04069 0.04204 0.04427 0.04755 0.04850 Eigenvalues --- 0.05256 0.05298 0.06027 0.06212 0.06800 Eigenvalues --- 0.07194 0.07380 0.07796 0.08783 0.10060 Eigenvalues --- 0.10691 0.11300 0.12199 0.12612 0.12997 Eigenvalues --- 0.14287 0.15633 0.17019 0.24106 0.25314 Eigenvalues --- 0.28888 0.30598 0.34695 0.35160 0.36464 Eigenvalues --- 0.38008 0.39226 0.39386 0.39753 0.41119 Eigenvalues --- 0.41223 0.41365 0.43008 0.43912 0.44425 Eigenvalues --- 0.45228 0.45907 0.56560 0.65805 0.72222 Eigenvalues --- 0.78858 1.40097 1.40968 Eigenvectors required to have negative eigenvalues: R6 R9 D68 D66 D55 1 -0.50252 -0.48354 -0.21656 0.19697 0.16265 R1 D74 D15 D58 D75 1 -0.15928 -0.15775 0.14810 0.14173 -0.13841 RFO step: Lambda0=6.148631925D-07 Lambda=-6.35238751D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00270755 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64073 -0.00023 0.00000 -0.00031 -0.00031 2.64042 R2 2.63194 0.00037 0.00000 0.00017 0.00017 2.63211 R3 2.07994 -0.00001 0.00000 0.00004 0.00004 2.07998 R4 2.63228 0.00017 0.00000 0.00005 0.00005 2.63233 R5 2.07874 0.00041 0.00000 0.00181 0.00181 2.08055 R6 4.08459 -0.00009 0.00000 0.00140 0.00140 4.08599 R7 2.81660 0.00014 0.00000 0.00039 0.00039 2.81699 R8 2.08321 0.00000 0.00000 -0.00009 -0.00009 2.08312 R9 4.08492 -0.00005 0.00000 0.00159 0.00159 4.08651 R10 2.81718 -0.00004 0.00000 -0.00059 -0.00059 2.81659 R11 2.08314 0.00002 0.00000 0.00002 0.00002 2.08316 R12 2.81448 -0.00009 0.00000 0.00000 0.00000 2.81447 R13 2.66253 0.00005 0.00000 -0.00003 -0.00003 2.66250 R14 2.30651 0.00001 0.00000 0.00001 0.00001 2.30652 R15 2.66123 0.00029 0.00000 0.00002 0.00002 2.66125 R16 2.06551 -0.00002 0.00000 -0.00018 -0.00018 2.06533 R17 2.81431 0.00002 0.00000 0.00004 0.00004 2.81435 R18 2.06533 0.00006 0.00000 0.00006 0.00006 2.06540 R19 2.66260 0.00002 0.00000 -0.00003 -0.00003 2.66257 R20 2.30654 -0.00002 0.00000 -0.00001 -0.00001 2.30653 R21 2.87903 -0.00036 0.00000 -0.00156 -0.00156 2.87747 R22 2.12123 -0.00004 0.00000 -0.00012 -0.00012 2.12111 R23 2.12791 0.00000 0.00000 0.00010 0.00010 2.12801 R24 2.12789 -0.00004 0.00000 0.00023 0.00023 2.12811 R25 2.12111 -0.00001 0.00000 -0.00005 -0.00005 2.12106 A1 2.06334 -0.00003 0.00000 0.00006 0.00006 2.06340 A2 2.09932 0.00009 0.00000 0.00049 0.00049 2.09981 A3 2.10790 -0.00005 0.00000 -0.00064 -0.00064 2.10726 A4 2.06337 -0.00001 0.00000 0.00013 0.00012 2.06349 A5 2.09914 0.00012 0.00000 0.00086 0.00086 2.10000 A6 2.10819 -0.00010 0.00000 -0.00114 -0.00114 2.10706 A7 1.68893 0.00004 0.00000 -0.00014 -0.00014 1.68879 A8 2.09309 -0.00002 0.00000 -0.00023 -0.00023 2.09286 A9 2.09445 -0.00007 0.00000 -0.00077 -0.00077 2.09368 A10 1.65471 0.00001 0.00000 -0.00030 -0.00030 1.65441 A11 1.71204 -0.00003 0.00000 -0.00009 -0.00009 1.71194 A12 2.02817 0.00008 0.00000 0.00121 0.00121 2.02939 A13 1.68847 0.00001 0.00000 0.00047 0.00047 1.68894 A14 2.09302 -0.00003 0.00000 -0.00033 -0.00033 2.09269 A15 2.09363 0.00001 0.00000 0.00051 0.00051 2.09414 A16 1.65519 0.00003 0.00000 -0.00055 -0.00055 1.65464 A17 1.71234 -0.00004 0.00000 -0.00080 -0.00079 1.71155 A18 2.02895 0.00001 0.00000 0.00014 0.00014 2.02909 A19 1.90266 0.00000 0.00000 0.00009 0.00009 1.90275 A20 2.35204 0.00000 0.00000 -0.00006 -0.00006 2.35198 A21 2.02845 0.00001 0.00000 -0.00004 -0.00004 2.02841 A22 1.74690 -0.00001 0.00000 0.00112 0.00112 1.74803 A23 1.87757 -0.00001 0.00000 -0.00004 -0.00004 1.87753 A24 1.54786 0.00001 0.00000 -0.00158 -0.00158 1.54629 A25 1.86757 -0.00002 0.00000 -0.00011 -0.00011 1.86746 A26 2.10309 0.00001 0.00000 -0.00054 -0.00054 2.10255 A27 2.20064 0.00001 0.00000 0.00098 0.00098 2.20162 A28 1.87802 -0.00007 0.00000 -0.00013 -0.00013 1.87789 A29 1.74919 -0.00001 0.00000 -0.00241 -0.00241 1.74678 A30 1.54451 0.00009 0.00000 0.00167 0.00168 1.54619 A31 1.86748 -0.00001 0.00000 0.00006 0.00006 1.86754 A32 2.20278 -0.00006 0.00000 -0.00125 -0.00125 2.20153 A33 2.10150 0.00008 0.00000 0.00152 0.00152 2.10302 A34 1.90277 -0.00005 0.00000 -0.00004 -0.00004 1.90273 A35 2.35205 0.00002 0.00000 -0.00012 -0.00012 2.35193 A36 2.02834 0.00002 0.00000 0.00015 0.00015 2.02849 A37 1.88427 0.00008 0.00000 -0.00003 -0.00003 1.88424 A38 1.98201 0.00002 0.00000 0.00018 0.00017 1.98219 A39 1.92090 0.00004 0.00000 0.00038 0.00039 1.92128 A40 1.87583 -0.00002 0.00000 -0.00032 -0.00032 1.87551 A41 1.91847 -0.00003 0.00000 0.00023 0.00023 1.91869 A42 1.90425 -0.00003 0.00000 -0.00052 -0.00052 1.90374 A43 1.85771 0.00001 0.00000 0.00002 0.00001 1.85772 A44 1.98166 0.00007 0.00000 0.00055 0.00054 1.98220 A45 1.87584 -0.00001 0.00000 -0.00084 -0.00084 1.87500 A46 1.91971 0.00009 0.00000 0.00230 0.00230 1.92201 A47 1.90439 -0.00005 0.00000 -0.00074 -0.00074 1.90365 A48 1.91893 -0.00007 0.00000 -0.00011 -0.00011 1.91882 A49 1.85874 -0.00002 0.00000 -0.00134 -0.00134 1.85740 D1 0.00204 -0.00004 0.00000 -0.00258 -0.00258 -0.00054 D2 -2.97180 -0.00001 0.00000 -0.00146 -0.00146 -2.97326 D3 2.97494 -0.00002 0.00000 -0.00330 -0.00330 2.97164 D4 0.00110 0.00000 0.00000 -0.00218 -0.00218 -0.00108 D5 1.14841 0.00007 0.00000 0.00109 0.00109 1.14950 D6 -0.58913 0.00004 0.00000 0.00152 0.00152 -0.58761 D7 2.95344 0.00003 0.00000 0.00057 0.00057 2.95401 D8 -1.82362 0.00004 0.00000 0.00169 0.00169 -1.82193 D9 2.72203 0.00001 0.00000 0.00212 0.00212 2.72415 D10 -0.01859 0.00000 0.00000 0.00118 0.00118 -0.01741 D11 -1.15059 -0.00002 0.00000 0.00114 0.00115 -1.14944 D12 0.58667 0.00001 0.00000 0.00066 0.00066 0.58733 D13 -2.95575 0.00001 0.00000 0.00154 0.00154 -2.95421 D14 1.82234 -0.00002 0.00000 0.00022 0.00022 1.82256 D15 -2.72358 0.00001 0.00000 -0.00027 -0.00027 -2.72385 D16 0.01718 0.00001 0.00000 0.00061 0.00061 0.01780 D17 -0.94613 0.00008 0.00000 0.00290 0.00290 -0.94323 D18 1.00146 0.00005 0.00000 0.00323 0.00323 1.00469 D19 -3.05390 0.00007 0.00000 0.00367 0.00367 -3.05023 D20 -3.05692 0.00009 0.00000 0.00322 0.00322 -3.05370 D21 -1.10932 0.00006 0.00000 0.00355 0.00355 -1.10577 D22 1.11850 0.00008 0.00000 0.00399 0.00399 1.12249 D23 1.17796 0.00001 0.00000 0.00205 0.00205 1.18001 D24 3.12556 -0.00002 0.00000 0.00238 0.00238 3.12794 D25 -0.92981 0.00000 0.00000 0.00282 0.00282 -0.92698 D26 -0.56274 -0.00003 0.00000 0.00227 0.00227 -0.56047 D27 -2.72181 -0.00004 0.00000 0.00155 0.00155 -2.72027 D28 1.54518 -0.00006 0.00000 0.00150 0.00151 1.54668 D29 1.19401 0.00002 0.00000 0.00188 0.00188 1.19589 D30 -0.96506 0.00001 0.00000 0.00116 0.00116 -0.96391 D31 -2.98126 -0.00002 0.00000 0.00112 0.00112 -2.98014 D32 2.96499 0.00000 0.00000 0.00184 0.00184 2.96683 D33 0.80591 -0.00001 0.00000 0.00112 0.00112 0.80704 D34 -1.21028 -0.00003 0.00000 0.00108 0.00108 -1.20920 D35 -1.00615 -0.00001 0.00000 0.00352 0.00352 -1.00263 D36 0.94243 -0.00005 0.00000 0.00255 0.00255 0.94499 D37 3.04811 0.00004 0.00000 0.00424 0.00424 3.05235 D38 1.10458 -0.00003 0.00000 0.00316 0.00316 1.10773 D39 3.05316 -0.00007 0.00000 0.00219 0.00219 3.05535 D40 -1.12435 0.00002 0.00000 0.00388 0.00388 -1.12047 D41 -3.12936 -0.00002 0.00000 0.00305 0.00305 -3.12630 D42 -1.18077 -0.00006 0.00000 0.00209 0.00209 -1.17868 D43 0.92490 0.00003 0.00000 0.00378 0.00378 0.92868 D44 0.56176 -0.00001 0.00000 0.00159 0.00159 0.56335 D45 -1.54612 0.00002 0.00000 0.00276 0.00276 -1.54335 D46 2.72027 0.00000 0.00000 0.00362 0.00362 2.72389 D47 -1.19473 -0.00003 0.00000 0.00144 0.00144 -1.19329 D48 2.98058 0.00000 0.00000 0.00261 0.00261 2.98319 D49 0.96378 -0.00002 0.00000 0.00346 0.00346 0.96724 D50 -2.96645 0.00000 0.00000 0.00259 0.00259 -2.96386 D51 1.20886 0.00003 0.00000 0.00376 0.00376 1.21262 D52 -0.80794 0.00001 0.00000 0.00462 0.00462 -0.80332 D53 1.95080 -0.00004 0.00000 -0.00072 -0.00072 1.95008 D54 -0.00457 -0.00002 0.00000 -0.00109 -0.00109 -0.00566 D55 -2.68373 -0.00003 0.00000 -0.00203 -0.00203 -2.68575 D56 -1.20039 -0.00003 0.00000 -0.00152 -0.00152 -1.20192 D57 3.12741 0.00000 0.00000 -0.00189 -0.00189 3.12552 D58 0.44826 -0.00002 0.00000 -0.00283 -0.00283 0.44543 D59 0.00736 0.00001 0.00000 0.00189 0.00189 0.00925 D60 -3.12663 0.00000 0.00000 0.00253 0.00252 -3.12410 D61 0.00280 0.00000 0.00000 -0.00406 -0.00406 -0.00126 D62 -1.86396 0.00005 0.00000 -0.00131 -0.00131 -1.86527 D63 1.77303 0.00003 0.00000 -0.00253 -0.00253 1.77050 D64 1.86683 -0.00003 0.00000 -0.00285 -0.00285 1.86397 D65 0.00007 0.00002 0.00000 -0.00011 -0.00011 -0.00004 D66 -2.64612 0.00000 0.00000 -0.00133 -0.00133 -2.64745 D67 -1.77051 -0.00001 0.00000 -0.00240 -0.00240 -1.77290 D68 2.64592 0.00004 0.00000 0.00035 0.00035 2.64627 D69 -0.00027 0.00002 0.00000 -0.00087 -0.00087 -0.00115 D70 -1.95230 0.00007 0.00000 0.00237 0.00237 -1.94993 D71 1.19798 0.00010 0.00000 0.00376 0.00376 1.20175 D72 0.00446 -0.00002 0.00000 0.00127 0.00127 0.00573 D73 -3.12844 0.00002 0.00000 0.00267 0.00267 -3.12578 D74 2.68517 -0.00004 0.00000 0.00150 0.00150 2.68667 D75 -0.44773 -0.00001 0.00000 0.00289 0.00289 -0.44484 D76 -0.00732 0.00001 0.00000 -0.00196 -0.00196 -0.00928 D77 3.12739 -0.00002 0.00000 -0.00306 -0.00306 3.12433 D78 0.00124 0.00000 0.00000 -0.00314 -0.00314 -0.00191 D79 2.09297 -0.00001 0.00000 -0.00437 -0.00437 2.08859 D80 -2.15770 -0.00010 0.00000 -0.00648 -0.00648 -2.16417 D81 2.16164 0.00005 0.00000 -0.00234 -0.00234 2.15930 D82 -2.02982 0.00005 0.00000 -0.00357 -0.00357 -2.03339 D83 0.00270 -0.00005 0.00000 -0.00567 -0.00567 -0.00297 D84 -2.09061 0.00003 0.00000 -0.00249 -0.00249 -2.09310 D85 0.00112 0.00002 0.00000 -0.00372 -0.00372 -0.00260 D86 2.03365 -0.00008 0.00000 -0.00583 -0.00582 2.02782 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.009374 0.001800 NO RMS Displacement 0.002708 0.001200 NO Predicted change in Energy=-2.868686D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447904 1.356916 0.697978 2 6 0 -0.174018 1.355366 -0.672166 3 6 0 -0.688441 0.317423 -1.445736 4 6 0 -1.221124 0.320825 1.216325 5 1 0 0.067487 2.063101 1.366686 6 1 0 0.558565 2.061115 -1.093348 7 6 0 1.845173 -0.719249 -0.714328 8 6 0 0.471637 -1.269859 -0.545779 9 6 0 0.194308 -1.268962 0.834916 10 6 0 1.396278 -0.717887 1.520170 11 8 0 2.366981 -0.391125 0.552614 12 8 0 1.702718 -0.510016 2.683209 13 8 0 2.577189 -0.512879 -1.668959 14 6 0 -2.008804 -0.282615 -1.101151 15 6 0 -2.308103 -0.279345 0.391830 16 1 0 -2.072964 -1.329077 -1.502002 17 1 0 -2.800564 0.312842 -1.636536 18 1 0 -3.243074 0.320026 0.578369 19 1 0 -2.525754 -1.323667 0.740891 20 1 0 -0.349520 0.186304 -2.486456 21 1 0 -0.476534 -1.955154 1.358053 22 1 0 0.055497 -1.957441 -1.286415 23 1 0 -1.308665 0.191445 2.307563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397251 0.000000 3 C 2.394559 1.392970 0.000000 4 C 1.392852 2.394389 2.714835 0.000000 5 H 1.100680 2.171666 3.395370 2.172245 0.000000 6 H 2.172032 1.100979 2.172478 3.395657 2.508571 7 C 3.400481 2.895330 2.833522 3.769794 3.902853 8 C 3.048350 2.706409 2.162215 2.915600 3.863869 9 C 2.706737 3.048615 2.915002 2.162485 3.376611 10 C 2.895137 3.401550 3.770215 2.832320 3.085958 11 O 3.316679 3.317678 3.719012 3.717779 3.460291 12 O 3.471564 4.273211 4.842571 3.375041 3.320865 13 O 4.271968 3.471754 3.376918 4.842221 4.706317 14 C 2.891598 2.496688 1.490686 2.520967 3.987930 15 C 2.496281 2.891139 2.521128 1.490476 3.475748 16 H 3.833444 3.391291 2.151983 3.291976 4.931305 17 H 3.474917 2.985902 2.120728 3.260906 4.506491 18 H 2.983692 3.472012 3.259318 2.120205 3.823554 19 H 3.391877 3.834659 3.293970 2.152314 4.311231 20 H 3.394206 2.165446 1.102342 3.806360 4.306155 21 H 3.377326 3.895234 3.615349 2.398871 4.054924 22 H 3.895663 3.377080 2.398715 3.617176 4.817038 23 H 2.165640 3.394248 3.806285 1.102363 2.506420 6 7 8 9 10 6 H 0.000000 7 C 3.086979 0.000000 8 C 3.376800 1.489356 0.000000 9 C 3.865268 2.329741 1.408272 0.000000 10 C 3.905777 2.279142 2.329760 1.489291 0.000000 11 O 3.463097 1.408933 2.360290 2.360254 1.408973 12 O 4.709797 3.406953 3.538261 2.503495 1.220564 13 O 3.321388 1.220556 2.503578 3.538245 3.406923 14 C 3.476279 3.897874 2.726844 3.094340 4.319186 15 C 3.987642 4.320509 3.096318 2.727220 3.897167 16 H 4.311072 4.042785 2.718982 3.256581 4.641413 17 H 3.825605 4.847530 3.794996 4.192784 5.351699 18 H 4.503163 5.351767 4.194105 3.795562 4.846425 19 H 4.932971 4.646287 3.262326 2.722237 4.044327 20 H 2.506050 2.962625 2.561433 3.666751 4.463007 21 H 4.817802 3.348514 2.234554 1.092960 2.250452 22 H 4.054522 2.250188 1.092925 2.234574 3.348300 23 H 4.306787 4.461825 3.666940 2.561329 2.960336 11 12 13 14 15 11 O 0.000000 12 O 2.234909 0.000000 13 O 2.234815 4.439153 0.000000 14 C 4.679125 5.305515 4.626744 0.000000 15 C 4.679183 4.624967 5.307303 1.522689 0.000000 16 H 4.981397 5.695843 4.724190 1.122444 2.178033 17 H 5.656100 6.294191 5.440872 1.126095 2.169671 18 H 5.655008 5.438766 6.294416 2.169651 1.126149 19 H 4.984370 4.723834 5.701297 2.178106 1.122419 20 H 4.116886 5.605532 3.118138 2.211827 3.512464 21 H 3.343725 2.931485 4.535216 3.345582 2.663938 22 H 3.343402 4.535008 2.931217 2.664714 3.349495 23 H 4.114560 3.114737 5.604343 3.512017 2.211460 16 17 18 19 20 16 H 0.000000 17 H 1.800945 0.000000 18 H 2.901145 2.258687 0.000000 19 H 2.288147 2.899283 1.800747 0.000000 20 H 2.497156 2.597305 4.217071 4.175138 0.000000 21 H 3.334738 4.417294 3.665800 2.231360 4.402525 22 H 2.229722 3.665222 4.420955 3.342827 2.489936 23 H 4.172401 4.218580 2.597804 2.496264 4.889029 21 22 23 21 H 0.000000 22 H 2.697457 0.000000 23 H 2.490361 4.404013 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 -0.848644 -0.697453 1.436832 2 6 0 -0.849108 0.699797 1.436096 3 6 0 -1.304630 1.357924 0.296037 4 6 0 -1.304327 -1.356910 0.297751 5 1 0 -0.351774 -1.252355 2.247202 6 1 0 -0.353402 1.256216 2.246545 7 6 0 1.468600 1.139127 -0.242640 8 6 0 0.277852 0.704414 -1.024512 9 6 0 0.277155 -0.703858 -1.024663 10 6 0 1.467423 -1.140015 -0.242987 11 8 0 2.156404 -0.000846 0.218316 12 8 0 1.949538 -2.220336 0.057426 13 8 0 1.952015 2.218816 0.057922 14 6 0 -2.401065 0.761082 -0.518674 15 6 0 -2.401676 -0.761605 -0.516472 16 1 0 -2.348972 1.142203 -1.573147 17 1 0 -3.376650 1.130120 -0.094251 18 1 0 -3.376523 -1.128560 -0.088420 19 1 0 -2.353023 -1.145938 -1.569917 20 1 0 -1.155049 2.445029 0.191218 21 1 0 -0.142912 -1.348130 -1.801206 22 1 0 -0.140647 1.349326 -1.801320 23 1 0 -1.154182 -2.444000 0.193361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578039 0.8574073 0.6505576 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 468.5720993456 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000711 0.000028 -0.000169 Ang= 0.08 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) = -0.515038757891E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-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 0.000193539 0.000119849 -0.000014900 2 6 0.000205287 0.000174527 -0.000087125 3 6 -0.000099008 -0.000009026 0.000062009 4 6 -0.000064307 -0.000124639 0.000056331 5 1 -0.000041203 0.000003118 -0.000006068 6 1 -0.000151276 -0.000145852 0.000091166 7 6 -0.000056789 0.000048241 -0.000022592 8 6 0.000150674 -0.000054750 -0.000204746 9 6 0.000020312 -0.000060042 0.000242783 10 6 -0.000058589 0.000055585 0.000003853 11 8 -0.000026913 -0.000012218 0.000022421 12 8 0.000010230 -0.000002607 -0.000018561 13 8 -0.000006407 0.000003317 0.000000433 14 6 0.000093754 0.000013613 -0.000221258 15 6 -0.000162118 0.000036387 0.000129317 16 1 0.000000149 0.000007377 -0.000034298 17 1 -0.000001501 0.000008300 -0.000021427 18 1 -0.000028211 0.000001886 0.000005473 19 1 0.000048303 -0.000001957 0.000037939 20 1 -0.000013183 -0.000053139 0.000001765 21 1 -0.000000024 0.000009868 0.000010120 22 1 -0.000032679 -0.000004898 -0.000030909 23 1 0.000019958 -0.000012939 -0.000001727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242783 RMS 0.000083625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229028 RMS 0.000039267 Search for a saddle point. Step number 43 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 11 24 27 28 29 32 34 36 37 38 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06813 -0.00037 0.00362 0.00926 0.01029 Eigenvalues --- 0.01326 0.01436 0.01693 0.01851 0.02373 Eigenvalues --- 0.02526 0.02732 0.03109 0.03200 0.03777 Eigenvalues --- 0.04065 0.04208 0.04419 0.04738 0.04832 Eigenvalues --- 0.05242 0.05299 0.06029 0.06236 0.06810 Eigenvalues --- 0.07195 0.07392 0.07809 0.08783 0.10061 Eigenvalues --- 0.10645 0.11300 0.12209 0.12556 0.12961 Eigenvalues --- 0.14286 0.15637 0.17026 0.24123 0.25437 Eigenvalues --- 0.29027 0.30649 0.34776 0.35160 0.36546 Eigenvalues --- 0.38072 0.39225 0.39387 0.39741 0.41118 Eigenvalues --- 0.41218 0.41385 0.43004 0.43920 0.44427 Eigenvalues --- 0.45224 0.45889 0.56529 0.65795 0.72206 Eigenvalues --- 0.78851 1.40094 1.40968 Eigenvectors required to have negative eigenvalues: R6 R9 D68 D66 D74 1 -0.50094 -0.48312 -0.21532 0.20215 -0.16218 D55 R1 D15 D75 D58 1 0.16153 -0.15770 0.14681 -0.14260 0.13946 RFO step: Lambda0=1.063824748D-08 Lambda=-3.67362884D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07415558 RMS(Int)= 0.00248289 Iteration 2 RMS(Cart)= 0.00337758 RMS(Int)= 0.00068439 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00068438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64042 0.00001 0.00000 -0.00188 -0.00131 2.63911 R2 2.63211 0.00016 0.00000 0.00667 0.00685 2.63896 R3 2.07998 -0.00002 0.00000 -0.00241 -0.00241 2.07757 R4 2.63233 0.00007 0.00000 0.00272 0.00307 2.63541 R5 2.08055 -0.00023 0.00000 -0.02122 -0.02122 2.05932 R6 4.08599 0.00000 0.00000 0.00068 0.00047 4.08647 R7 2.81699 -0.00005 0.00000 -0.00621 -0.00618 2.81080 R8 2.08312 0.00000 0.00000 0.00125 0.00125 2.08437 R9 4.08651 0.00000 0.00000 -0.00333 -0.00343 4.08307 R10 2.81659 0.00007 0.00000 0.00107 0.00100 2.81759 R11 2.08316 0.00000 0.00000 -0.00033 -0.00033 2.08283 R12 2.81447 -0.00006 0.00000 -0.00090 -0.00107 2.81341 R13 2.66250 0.00004 0.00000 0.00063 0.00091 2.66341 R14 2.30652 0.00000 0.00000 0.00017 0.00017 2.30669 R15 2.66125 0.00019 0.00000 0.00614 0.00525 2.66650 R16 2.06533 0.00004 0.00000 0.00148 0.00148 2.06681 R17 2.81435 -0.00005 0.00000 -0.00467 -0.00474 2.80961 R18 2.06540 0.00000 0.00000 -0.00117 -0.00117 2.06422 R19 2.66257 0.00001 0.00000 0.00056 0.00090 2.66348 R20 2.30653 -0.00002 0.00000 0.00021 0.00021 2.30674 R21 2.87747 0.00023 0.00000 0.01522 0.01518 2.89264 R22 2.12111 0.00001 0.00000 0.00123 0.00123 2.12234 R23 2.12801 0.00002 0.00000 -0.00025 -0.00025 2.12776 R24 2.12811 0.00003 0.00000 -0.00018 -0.00018 2.12793 R25 2.12106 0.00000 0.00000 -0.00105 -0.00105 2.12002 A1 2.06340 -0.00002 0.00000 -0.00457 -0.00549 2.05790 A2 2.09981 0.00002 0.00000 0.00373 0.00415 2.10396 A3 2.10726 0.00000 0.00000 0.00220 0.00265 2.10991 A4 2.06349 0.00002 0.00000 -0.00200 -0.00276 2.06073 A5 2.10000 -0.00001 0.00000 0.00136 0.00170 2.10171 A6 2.10706 0.00000 0.00000 -0.00007 0.00030 2.10736 A7 1.68879 -0.00003 0.00000 -0.01128 -0.01148 1.67730 A8 2.09286 0.00004 0.00000 0.01876 0.01816 2.11101 A9 2.09368 0.00000 0.00000 -0.00069 -0.00055 2.09313 A10 1.65441 0.00005 0.00000 0.00361 0.00278 1.65719 A11 1.71194 -0.00002 0.00000 -0.00049 0.00021 1.71215 A12 2.02939 -0.00004 0.00000 -0.01470 -0.01413 2.01526 A13 1.68894 -0.00003 0.00000 0.01397 0.01400 1.70294 A14 2.09269 0.00000 0.00000 -0.01380 -0.01501 2.07767 A15 2.09414 -0.00001 0.00000 0.00045 0.00081 2.09496 A16 1.65464 0.00005 0.00000 0.02021 0.01974 1.67438 A17 1.71155 -0.00001 0.00000 -0.01972 -0.01922 1.69233 A18 2.02909 0.00001 0.00000 0.00761 0.00838 2.03747 A19 1.90275 -0.00002 0.00000 0.00078 0.00034 1.90309 A20 2.35198 0.00001 0.00000 -0.00036 -0.00015 2.35183 A21 2.02841 0.00001 0.00000 -0.00047 -0.00025 2.02816 A22 1.74803 -0.00004 0.00000 0.04214 0.04321 1.79123 A23 1.87753 0.00000 0.00000 -0.01704 -0.01933 1.85820 A24 1.54629 0.00001 0.00000 -0.00994 -0.00898 1.53731 A25 1.86746 -0.00001 0.00000 -0.00329 -0.00289 1.86457 A26 2.10255 0.00002 0.00000 -0.00554 -0.00568 2.09687 A27 2.20162 0.00000 0.00000 0.00317 0.00299 2.20461 A28 1.87789 -0.00002 0.00000 0.01232 0.00997 1.88785 A29 1.74678 -0.00003 0.00000 -0.04703 -0.04569 1.70109 A30 1.54619 0.00002 0.00000 0.01787 0.01867 1.56485 A31 1.86754 0.00000 0.00000 0.00262 0.00268 1.87023 A32 2.20153 0.00000 0.00000 -0.00372 -0.00383 2.19771 A33 2.10302 0.00001 0.00000 0.00717 0.00726 2.11028 A34 1.90273 -0.00002 0.00000 -0.00125 -0.00155 1.90118 A35 2.35193 0.00003 0.00000 0.00295 0.00309 2.35502 A36 2.02849 -0.00001 0.00000 -0.00173 -0.00158 2.02691 A37 1.88424 0.00006 0.00000 0.00112 0.00119 1.88543 A38 1.98219 -0.00001 0.00000 -0.00247 -0.00550 1.97669 A39 1.92128 -0.00002 0.00000 -0.00956 -0.00879 1.91249 A40 1.87551 0.00000 0.00000 0.00836 0.00943 1.88494 A41 1.91869 0.00002 0.00000 0.00224 0.00299 1.92168 A42 1.90374 0.00001 0.00000 0.00355 0.00453 1.90827 A43 1.85772 -0.00001 0.00000 -0.00181 -0.00225 1.85547 A44 1.98220 -0.00003 0.00000 -0.00768 -0.01096 1.97124 A45 1.87500 0.00002 0.00000 0.00222 0.00300 1.87800 A46 1.92201 -0.00003 0.00000 -0.00711 -0.00590 1.91611 A47 1.90365 0.00001 0.00000 0.00097 0.00211 1.90577 A48 1.91882 0.00004 0.00000 0.00388 0.00458 1.92340 A49 1.85740 0.00000 0.00000 0.00887 0.00837 1.86577 D1 -0.00054 0.00000 0.00000 -0.02756 -0.02765 -0.02819 D2 -2.97326 0.00000 0.00000 -0.02287 -0.02273 -2.99599 D3 2.97164 0.00002 0.00000 -0.01835 -0.01857 2.95307 D4 -0.00108 0.00001 0.00000 -0.01367 -0.01365 -0.01473 D5 1.14950 0.00003 0.00000 0.00092 0.00013 1.14963 D6 -0.58761 0.00000 0.00000 -0.02824 -0.02790 -0.61551 D7 2.95401 -0.00001 0.00000 -0.01362 -0.01371 2.94030 D8 -1.82193 0.00001 0.00000 -0.00848 -0.00913 -1.83106 D9 2.72415 -0.00002 0.00000 -0.03763 -0.03716 2.68699 D10 -0.01741 -0.00002 0.00000 -0.02302 -0.02297 -0.04039 D11 -1.14944 -0.00003 0.00000 -0.00525 -0.00425 -1.15370 D12 0.58733 0.00001 0.00000 -0.00376 -0.00417 0.58317 D13 -2.95421 0.00001 0.00000 0.00251 0.00273 -2.95147 D14 1.82256 -0.00003 0.00000 -0.00981 -0.00905 1.81351 D15 -2.72385 0.00002 0.00000 -0.00832 -0.00896 -2.73281 D16 0.01780 0.00002 0.00000 -0.00205 -0.00206 0.01574 D17 -0.94323 0.00005 0.00000 0.08765 0.08767 -0.85556 D18 1.00469 0.00002 0.00000 0.09597 0.09567 1.10036 D19 -3.05023 0.00002 0.00000 0.09194 0.09174 -2.95849 D20 -3.05370 0.00000 0.00000 0.06972 0.07057 -2.98313 D21 -1.10577 -0.00002 0.00000 0.07804 0.07856 -1.02721 D22 1.12249 -0.00002 0.00000 0.07401 0.07464 1.19712 D23 1.18001 0.00004 0.00000 0.08412 0.08444 1.26445 D24 3.12794 0.00001 0.00000 0.09244 0.09243 -3.06281 D25 -0.92698 0.00001 0.00000 0.08841 0.08850 -0.83848 D26 -0.56047 0.00000 0.00000 0.09674 0.09686 -0.46361 D27 -2.72027 -0.00001 0.00000 0.10296 0.10358 -2.61669 D28 1.54668 0.00001 0.00000 0.10547 0.10567 1.65235 D29 1.19589 0.00000 0.00000 0.08934 0.08859 1.28448 D30 -0.96391 -0.00001 0.00000 0.09555 0.09531 -0.86860 D31 -2.98014 0.00001 0.00000 0.09806 0.09740 -2.88275 D32 2.96683 -0.00001 0.00000 0.08794 0.08764 3.05447 D33 0.80704 -0.00002 0.00000 0.09415 0.09436 0.90139 D34 -1.20920 0.00000 0.00000 0.09666 0.09644 -1.11276 D35 -1.00263 -0.00001 0.00000 0.08840 0.08873 -0.91390 D36 0.94499 -0.00003 0.00000 0.07582 0.07600 1.02099 D37 3.05235 -0.00002 0.00000 0.08294 0.08315 3.13550 D38 1.10773 -0.00001 0.00000 0.08049 0.07991 1.18764 D39 3.05535 -0.00003 0.00000 0.06791 0.06718 3.12253 D40 -1.12047 -0.00002 0.00000 0.07502 0.07433 -1.04615 D41 -3.12630 0.00001 0.00000 0.08907 0.08904 -3.03726 D42 -1.17868 -0.00002 0.00000 0.07649 0.07631 -1.10238 D43 0.92868 0.00000 0.00000 0.08360 0.08345 1.01213 D44 0.56335 0.00000 0.00000 0.11938 0.11929 0.68265 D45 -1.54335 -0.00001 0.00000 0.12141 0.12140 -1.42195 D46 2.72389 0.00000 0.00000 0.11337 0.11290 2.83679 D47 -1.19329 0.00001 0.00000 0.09357 0.09433 -1.09896 D48 2.98319 0.00000 0.00000 0.09560 0.09644 3.07963 D49 0.96724 0.00001 0.00000 0.08756 0.08794 1.05519 D50 -2.96386 0.00000 0.00000 0.10393 0.10411 -2.85975 D51 1.21262 -0.00001 0.00000 0.10596 0.10621 1.31883 D52 -0.80332 0.00000 0.00000 0.09792 0.09772 -0.70561 D53 1.95008 -0.00001 0.00000 0.01293 0.01132 1.96140 D54 -0.00566 0.00001 0.00000 0.01563 0.01588 0.01022 D55 -2.68575 -0.00002 0.00000 0.02538 0.02532 -2.66043 D56 -1.20192 -0.00001 0.00000 0.00598 0.00466 -1.19726 D57 3.12552 0.00001 0.00000 0.00869 0.00922 3.13474 D58 0.44543 -0.00001 0.00000 0.01844 0.01866 0.46410 D59 0.00925 -0.00001 0.00000 -0.00449 -0.00496 0.00429 D60 -3.12410 -0.00002 0.00000 0.00101 0.00031 -3.12379 D61 -0.00126 0.00000 0.00000 -0.10561 -0.10538 -0.10664 D62 -1.86527 0.00005 0.00000 -0.05877 -0.05906 -1.92434 D63 1.77050 0.00002 0.00000 -0.07371 -0.07430 1.69620 D64 1.86397 -0.00005 0.00000 -0.06654 -0.06601 1.79796 D65 -0.00004 0.00000 0.00000 -0.01969 -0.01970 -0.01974 D66 -2.64745 -0.00003 0.00000 -0.03464 -0.03493 -2.68239 D67 -1.77290 -0.00001 0.00000 -0.08013 -0.07933 -1.85224 D68 2.64627 0.00003 0.00000 -0.03329 -0.03302 2.61325 D69 -0.00115 0.00001 0.00000 -0.04824 -0.04825 -0.04940 D70 -1.94993 0.00003 0.00000 0.02229 0.02375 -1.92618 D71 1.20175 0.00002 0.00000 0.02651 0.02774 1.22948 D72 0.00573 -0.00001 0.00000 0.01766 0.01739 0.02312 D73 -3.12578 -0.00001 0.00000 0.02188 0.02137 -3.10440 D74 2.68667 0.00002 0.00000 0.02798 0.02801 2.71468 D75 -0.44484 0.00001 0.00000 0.03220 0.03200 -0.41284 D76 -0.00928 0.00001 0.00000 -0.00781 -0.00735 -0.01663 D77 3.12433 0.00002 0.00000 -0.01111 -0.01046 3.11387 D78 -0.00191 -0.00001 0.00000 -0.14500 -0.14459 -0.14650 D79 2.08859 0.00000 0.00000 -0.14648 -0.14641 1.94219 D80 -2.16417 0.00003 0.00000 -0.13304 -0.13243 -2.29660 D81 2.15930 -0.00002 0.00000 -0.15763 -0.15779 2.00151 D82 -2.03339 -0.00001 0.00000 -0.15910 -0.15960 -2.19299 D83 -0.00297 0.00002 0.00000 -0.14566 -0.14562 -0.14859 D84 -2.09310 -0.00001 0.00000 -0.15650 -0.15617 -2.24927 D85 -0.00260 0.00000 0.00000 -0.15797 -0.15799 -0.16058 D86 2.02782 0.00003 0.00000 -0.14454 -0.14401 1.88381 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.286555 0.001800 NO RMS Displacement 0.074268 0.001200 NO Predicted change in Energy=-1.118882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413410 1.356206 0.674572 2 6 0 -0.195123 1.355846 -0.704823 3 6 0 -0.726953 0.306035 -1.453125 4 6 0 -1.180838 0.322311 1.215183 5 1 0 0.128216 2.057051 1.325834 6 1 0 0.505205 2.060404 -1.152806 7 6 0 1.875901 -0.656926 -0.679479 8 6 0 0.510142 -1.242496 -0.588310 9 6 0 0.180421 -1.298880 0.782519 10 6 0 1.349953 -0.775611 1.536780 11 8 0 2.347567 -0.385656 0.620673 12 8 0 1.619408 -0.631811 2.718628 13 8 0 2.637639 -0.391325 -1.595553 14 6 0 -2.015643 -0.330363 -1.070145 15 6 0 -2.323044 -0.220495 0.425361 16 1 0 -2.011288 -1.408356 -1.385187 17 1 0 -2.837480 0.167345 -1.657227 18 1 0 -3.198829 0.471664 0.573392 19 1 0 -2.625398 -1.220884 0.833260 20 1 0 -0.427427 0.174075 -2.506445 21 1 0 -0.517744 -1.999977 1.245371 22 1 0 0.148402 -1.916774 -1.369778 23 1 0 -1.219313 0.176701 2.307032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396559 0.000000 3 C 2.393379 1.394597 0.000000 4 C 1.396476 2.392958 2.706685 0.000000 5 H 1.099402 2.172511 3.394110 2.176049 0.000000 6 H 2.163113 1.089748 2.164766 3.386898 2.507147 7 C 3.335730 2.888085 2.881088 3.727238 3.800178 8 C 3.033326 2.694875 2.162465 2.925854 3.833643 9 C 2.722824 3.066070 2.897789 2.160668 3.400028 10 C 2.897843 3.457622 3.797766 2.777366 3.092105 11 O 3.264963 3.354853 3.772499 3.647506 3.374847 12 O 3.501817 4.354689 4.877344 3.318444 3.375427 13 O 4.185240 3.445366 3.439052 4.794818 4.563579 14 C 2.907869 2.508197 1.487413 2.519049 4.004571 15 C 2.488934 2.879273 2.520605 1.491004 3.465075 16 H 3.799819 3.376709 2.143191 3.232148 4.892459 17 H 3.567463 3.049862 2.124905 3.319521 4.611398 18 H 2.924246 3.381990 3.200684 2.122850 3.761496 19 H 3.399922 3.861537 3.341128 2.148039 4.309278 20 H 3.393597 2.167116 1.103002 3.800016 4.305891 21 H 3.405974 3.894725 3.555748 2.415290 4.108919 22 H 3.899666 3.357114 2.390413 3.669116 4.801877 23 H 2.169248 3.392730 3.794460 1.102187 2.512827 6 7 8 9 10 6 H 0.000000 7 C 3.080053 0.000000 8 C 3.350795 1.488792 0.000000 9 C 3.890470 2.328989 1.411051 0.000000 10 C 3.998806 2.280901 2.332224 1.486784 0.000000 11 O 3.538748 1.409415 2.360497 2.357264 1.409450 12 O 4.845356 3.407865 3.541079 2.502835 1.220675 13 O 3.279371 1.220648 2.503054 3.537910 3.408420 14 C 3.475236 3.924713 2.728321 3.032010 4.280367 15 C 3.961326 4.363746 3.177886 2.749148 3.877411 16 H 4.291739 4.021555 2.649553 3.084562 4.498466 17 H 3.874488 4.883787 3.786398 4.148482 5.350275 18 H 4.384486 5.347549 4.247865 3.820719 4.814066 19 H 4.950958 4.782062 3.442809 2.807362 4.061604 20 H 2.502074 3.055109 2.562216 3.654636 4.517594 21 H 4.825388 3.352367 2.234438 1.092338 2.252173 22 H 3.999041 2.246772 1.093710 2.239465 3.345753 23 H 4.300323 4.381156 3.658981 2.541798 2.846281 11 12 13 14 15 11 O 0.000000 12 O 2.234328 0.000000 13 O 2.235136 4.439232 0.000000 14 C 4.679693 5.259208 4.683247 0.000000 15 C 4.677610 4.579431 5.359259 1.530721 0.000000 16 H 4.906017 5.534101 4.763521 1.123094 2.187760 17 H 5.690286 6.296873 5.503894 1.125964 2.179962 18 H 5.612463 5.388423 6.285971 2.178162 1.126053 19 H 5.047096 4.681880 5.855499 2.188100 1.121864 20 H 4.218147 5.669248 3.247158 2.199965 3.513480 21 H 3.347579 2.934242 4.540380 3.223807 2.664223 22 H 3.338046 4.531010 2.928186 2.699920 3.493986 23 H 3.985309 2.980175 5.516240 3.506648 2.217357 16 17 18 19 20 16 H 0.000000 17 H 1.799843 0.000000 18 H 2.963235 2.280097 0.000000 19 H 2.309499 2.859140 1.805845 0.000000 20 H 2.503981 2.555304 4.153869 4.234456 0.000000 21 H 3.082293 4.301574 3.707936 2.284520 4.337141 22 H 2.218780 3.652625 4.548022 3.609932 2.448518 23 H 4.095377 4.281811 2.647829 2.470289 4.878182 21 22 23 21 H 0.000000 22 H 2.699941 0.000000 23 H 2.521359 4.446597 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 -0.812735 -0.587555 1.473969 2 6 0 -0.880851 0.804901 1.391476 3 6 0 -1.351871 1.369849 0.206624 4 6 0 -1.253389 -1.329725 0.376174 5 1 0 -0.288145 -1.072825 2.309434 6 1 0 -0.425949 1.426220 2.162564 7 6 0 1.484670 1.124375 -0.234341 8 6 0 0.295741 0.714737 -1.031302 9 6 0 0.265260 -0.695966 -1.024019 10 6 0 1.447268 -1.156177 -0.248398 11 8 0 2.151261 -0.029983 0.223441 12 8 0 1.918689 -2.244589 0.039993 13 8 0 1.984398 2.194014 0.075702 14 6 0 -2.398497 0.689495 -0.602134 15 6 0 -2.412709 -0.829934 -0.417097 16 1 0 -2.261022 0.944992 -1.687105 17 1 0 -3.398627 1.110946 -0.302277 18 1 0 -3.351978 -1.127702 0.127975 19 1 0 -2.438720 -1.341547 -1.415173 20 1 0 -1.252012 2.455094 0.036674 21 1 0 -0.185194 -1.331160 -1.790063 22 1 0 -0.086864 1.366805 -1.821632 23 1 0 -1.043592 -2.410344 0.320806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582226 0.8572481 0.6506630 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 468.6028590891 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015963 -0.000106 0.000191 Ang= 1.83 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) = -0.509012349497E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 -0.001872628 -0.001599849 0.000199373 2 6 -0.004780948 -0.005205010 0.003391547 3 6 0.002950153 0.000300990 -0.001885226 4 6 0.000829629 0.001217484 -0.000520370 5 1 0.000511901 0.000163833 0.000352863 6 1 0.004737981 0.004822895 -0.003214652 7 6 0.001003819 -0.000022601 0.000223936 8 6 -0.002459680 0.000344864 0.000870160 9 6 -0.001255626 0.001175728 -0.001399781 10 6 0.001345938 -0.000281611 -0.000579967 11 8 0.000152855 0.000205882 -0.000563947 12 8 -0.000342271 0.000249431 0.000189449 13 8 -0.000203377 0.000092409 0.000320416 14 6 -0.002568660 -0.000441734 0.005699550 15 6 0.002664712 -0.001717740 -0.004253913 16 1 -0.000772246 0.000001604 0.000649201 17 1 0.000231902 0.000274900 0.001003960 18 1 0.000387458 -0.000479289 -0.000162249 19 1 -0.000436125 -0.000045916 -0.001071514 20 1 0.000630833 0.000564435 0.000041889 21 1 -0.000121147 -0.000111446 0.000125746 22 1 -0.000056232 0.000073518 0.000530893 23 1 -0.000578240 0.000417223 0.000052635 ------------------------------------------------------------------- Cartesian Forces: Max 0.005699550 RMS 0.001816092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007484539 RMS 0.000870098 Search for a saddle point. Step number 44 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 12 13 18 19 25 27 37 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07135 0.00119 0.00427 0.00911 0.01030 Eigenvalues --- 0.01235 0.01388 0.01669 0.01921 0.02353 Eigenvalues --- 0.02538 0.02777 0.03089 0.03202 0.03738 Eigenvalues --- 0.04059 0.04204 0.04383 0.04716 0.04826 Eigenvalues --- 0.05146 0.05304 0.05993 0.06268 0.06825 Eigenvalues --- 0.07200 0.07383 0.07922 0.08781 0.10010 Eigenvalues --- 0.10592 0.11271 0.12211 0.12519 0.12925 Eigenvalues --- 0.14297 0.15680 0.17021 0.24099 0.25810 Eigenvalues --- 0.29163 0.30667 0.34596 0.35166 0.36546 Eigenvalues --- 0.38080 0.39224 0.39387 0.39709 0.41119 Eigenvalues --- 0.41225 0.41395 0.43007 0.43906 0.44536 Eigenvalues --- 0.45236 0.45930 0.56365 0.65753 0.72160 Eigenvalues --- 0.78674 1.40091 1.40968 Eigenvectors required to have negative eigenvalues: R9 R6 D68 D66 D55 1 -0.49635 -0.49528 -0.21689 0.19360 0.16550 D74 R1 D15 D58 D75 1 -0.16414 -0.15836 0.15087 0.14507 -0.13846 RFO step: Lambda0=2.944906520D-05 Lambda=-9.49197007D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04359451 RMS(Int)= 0.00083655 Iteration 2 RMS(Cart)= 0.00115366 RMS(Int)= 0.00024372 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00024372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63911 0.00005 0.00000 0.00153 0.00172 2.64083 R2 2.63896 -0.00161 0.00000 -0.00562 -0.00560 2.63336 R3 2.07757 0.00057 0.00000 0.00248 0.00248 2.08005 R4 2.63541 -0.00056 0.00000 -0.00365 -0.00349 2.63191 R5 2.05932 0.00748 0.00000 0.02411 0.02411 2.08344 R6 4.08647 -0.00140 0.00000 0.00417 0.00409 4.09056 R7 2.81080 0.00244 0.00000 0.00741 0.00744 2.81824 R8 2.08437 0.00006 0.00000 -0.00117 -0.00117 2.08320 R9 4.08307 -0.00111 0.00000 0.00348 0.00344 4.08651 R10 2.81759 -0.00038 0.00000 -0.00031 -0.00033 2.81726 R11 2.08283 0.00002 0.00000 0.00010 0.00010 2.08293 R12 2.81341 0.00084 0.00000 0.00169 0.00162 2.81503 R13 2.66341 -0.00064 0.00000 -0.00105 -0.00096 2.66245 R14 2.30669 -0.00035 0.00000 -0.00025 -0.00025 2.30644 R15 2.66650 -0.00154 0.00000 -0.00442 -0.00475 2.66175 R16 2.06681 -0.00041 0.00000 -0.00132 -0.00132 2.06550 R17 2.80961 0.00080 0.00000 0.00390 0.00389 2.81350 R18 2.06422 0.00020 0.00000 0.00078 0.00078 2.06500 R19 2.66348 0.00001 0.00000 -0.00112 -0.00099 2.66248 R20 2.30674 0.00014 0.00000 -0.00013 -0.00013 2.30661 R21 2.89264 -0.00562 0.00000 -0.01601 -0.01600 2.87664 R22 2.12234 -0.00019 0.00000 -0.00080 -0.00080 2.12154 R23 2.12776 -0.00057 0.00000 -0.00022 -0.00022 2.12755 R24 2.12793 -0.00062 0.00000 0.00045 0.00045 2.12838 R25 2.12002 -0.00023 0.00000 0.00038 0.00038 2.12039 A1 2.05790 0.00022 0.00000 0.00461 0.00426 2.06216 A2 2.10396 -0.00011 0.00000 -0.00306 -0.00291 2.10105 A3 2.10991 -0.00013 0.00000 -0.00274 -0.00257 2.10734 A4 2.06073 -0.00045 0.00000 0.00392 0.00369 2.06442 A5 2.10171 0.00040 0.00000 -0.00163 -0.00154 2.10017 A6 2.10736 0.00008 0.00000 -0.00138 -0.00128 2.10608 A7 1.67730 0.00047 0.00000 0.00617 0.00603 1.68334 A8 2.11101 -0.00085 0.00000 -0.01192 -0.01205 2.09896 A9 2.09313 -0.00004 0.00000 0.00123 0.00124 2.09437 A10 1.65719 -0.00080 0.00000 -0.00730 -0.00764 1.64955 A11 1.71215 0.00019 0.00000 0.00103 0.00132 1.71348 A12 2.01526 0.00093 0.00000 0.01056 0.01075 2.02601 A13 1.70294 0.00028 0.00000 -0.00899 -0.00897 1.69398 A14 2.07767 0.00011 0.00000 0.00902 0.00852 2.08619 A15 2.09496 -0.00014 0.00000 -0.00054 -0.00038 2.09458 A16 1.67438 -0.00073 0.00000 -0.01463 -0.01475 1.65963 A17 1.69233 0.00035 0.00000 0.01487 0.01505 1.70738 A18 2.03747 0.00008 0.00000 -0.00497 -0.00467 2.03281 A19 1.90309 0.00021 0.00000 0.00010 -0.00007 1.90302 A20 2.35183 0.00002 0.00000 0.00014 0.00022 2.35205 A21 2.02816 -0.00023 0.00000 -0.00018 -0.00009 2.02806 A22 1.79123 -0.00016 0.00000 -0.02884 -0.02846 1.76277 A23 1.85820 0.00005 0.00000 0.01339 0.01255 1.87074 A24 1.53731 0.00011 0.00000 0.00600 0.00635 1.54366 A25 1.86457 0.00017 0.00000 0.00165 0.00183 1.86640 A26 2.09687 -0.00001 0.00000 0.00302 0.00296 2.09983 A27 2.20461 -0.00018 0.00000 -0.00118 -0.00128 2.20333 A28 1.88785 0.00018 0.00000 -0.00343 -0.00430 1.88355 A29 1.70109 0.00028 0.00000 0.02552 0.02601 1.72710 A30 1.56485 -0.00028 0.00000 -0.01403 -0.01375 1.55110 A31 1.87023 -0.00023 0.00000 -0.00174 -0.00175 1.86848 A32 2.19771 -0.00002 0.00000 0.00243 0.00242 2.20013 A33 2.11028 0.00021 0.00000 -0.00315 -0.00309 2.10719 A34 1.90118 0.00030 0.00000 0.00128 0.00119 1.90237 A35 2.35502 -0.00045 0.00000 -0.00287 -0.00283 2.35219 A36 2.02691 0.00015 0.00000 0.00163 0.00167 2.02859 A37 1.88543 -0.00046 0.00000 -0.00104 -0.00102 1.88441 A38 1.97669 0.00056 0.00000 0.00719 0.00619 1.98288 A39 1.91249 0.00049 0.00000 0.00657 0.00679 1.91929 A40 1.88494 0.00003 0.00000 -0.00710 -0.00670 1.87824 A41 1.92168 -0.00078 0.00000 -0.00442 -0.00418 1.91751 A42 1.90827 -0.00055 0.00000 -0.00432 -0.00400 1.90426 A43 1.85547 0.00025 0.00000 0.00166 0.00150 1.85698 A44 1.97124 0.00075 0.00000 0.01043 0.00932 1.98056 A45 1.87800 -0.00046 0.00000 -0.00579 -0.00554 1.87246 A46 1.91611 0.00081 0.00000 0.00845 0.00888 1.92499 A47 1.90577 -0.00038 0.00000 -0.00361 -0.00319 1.90258 A48 1.92340 -0.00082 0.00000 -0.00391 -0.00378 1.91962 A49 1.86577 0.00007 0.00000 -0.00665 -0.00682 1.85895 D1 -0.02819 0.00012 0.00000 0.01686 0.01680 -0.01139 D2 -2.99599 -0.00006 0.00000 0.01114 0.01118 -2.98481 D3 2.95307 0.00000 0.00000 0.00834 0.00824 2.96131 D4 -0.01473 -0.00017 0.00000 0.00261 0.00262 -0.01211 D5 1.14963 -0.00040 0.00000 -0.00021 -0.00047 1.14916 D6 -0.61551 0.00027 0.00000 0.02002 0.02012 -0.59539 D7 2.94030 0.00015 0.00000 0.01168 0.01168 2.95198 D8 -1.83106 -0.00028 0.00000 0.00838 0.00815 -1.82291 D9 2.68699 0.00038 0.00000 0.02860 0.02874 2.71573 D10 -0.04039 0.00026 0.00000 0.02027 0.02030 -0.02009 D11 -1.15370 0.00020 0.00000 0.00312 0.00351 -1.15019 D12 0.58317 -0.00063 0.00000 -0.00416 -0.00429 0.57887 D13 -2.95147 -0.00031 0.00000 -0.00219 -0.00209 -2.95356 D14 1.81351 0.00040 0.00000 0.00884 0.00913 1.82264 D15 -2.73281 -0.00043 0.00000 0.00157 0.00132 -2.73148 D16 0.01574 -0.00011 0.00000 0.00353 0.00353 0.01927 D17 -0.85556 -0.00048 0.00000 -0.05437 -0.05430 -0.90986 D18 1.10036 -0.00034 0.00000 -0.05953 -0.05960 1.04076 D19 -2.95849 -0.00049 0.00000 -0.05623 -0.05626 -3.01475 D20 -2.98313 0.00045 0.00000 -0.04194 -0.04163 -3.02476 D21 -1.02721 0.00059 0.00000 -0.04710 -0.04694 -1.07414 D22 1.19712 0.00044 0.00000 -0.04380 -0.04359 1.15354 D23 1.26445 -0.00037 0.00000 -0.05145 -0.05131 1.21314 D24 -3.06281 -0.00023 0.00000 -0.05661 -0.05662 -3.11943 D25 -0.83848 -0.00038 0.00000 -0.05331 -0.05327 -0.89175 D26 -0.46361 0.00000 0.00000 -0.04968 -0.04959 -0.51320 D27 -2.61669 0.00025 0.00000 -0.05395 -0.05372 -2.67041 D28 1.65235 -0.00032 0.00000 -0.05549 -0.05540 1.59695 D29 1.28448 -0.00011 0.00000 -0.04927 -0.04949 1.23499 D30 -0.86860 0.00014 0.00000 -0.05355 -0.05362 -0.92222 D31 -2.88275 -0.00043 0.00000 -0.05509 -0.05529 -2.93804 D32 3.05447 -0.00013 0.00000 -0.04984 -0.04993 3.00454 D33 0.90139 0.00013 0.00000 -0.05412 -0.05407 0.84733 D34 -1.11276 -0.00044 0.00000 -0.05566 -0.05574 -1.16849 D35 -0.91390 -0.00020 0.00000 -0.05301 -0.05288 -0.96678 D36 1.02099 -0.00030 0.00000 -0.04558 -0.04546 0.97553 D37 3.13550 -0.00011 0.00000 -0.04901 -0.04893 3.08657 D38 1.18764 -0.00020 0.00000 -0.04867 -0.04886 1.13878 D39 3.12253 -0.00029 0.00000 -0.04124 -0.04145 3.08108 D40 -1.04615 -0.00010 0.00000 -0.04467 -0.04492 -1.09106 D41 -3.03726 -0.00020 0.00000 -0.05387 -0.05388 -3.09115 D42 -1.10238 -0.00029 0.00000 -0.04644 -0.04647 -1.14884 D43 1.01213 -0.00010 0.00000 -0.04987 -0.04994 0.96219 D44 0.68265 -0.00037 0.00000 -0.07248 -0.07248 0.61016 D45 -1.42195 -0.00005 0.00000 -0.07049 -0.07047 -1.49242 D46 2.83679 -0.00031 0.00000 -0.06385 -0.06395 2.77284 D47 -1.09896 -0.00029 0.00000 -0.05540 -0.05511 -1.15407 D48 3.07963 0.00003 0.00000 -0.05341 -0.05309 3.02654 D49 1.05519 -0.00022 0.00000 -0.04677 -0.04657 1.00861 D50 -2.85975 -0.00031 0.00000 -0.06352 -0.06347 -2.92322 D51 1.31883 0.00001 0.00000 -0.06153 -0.06145 1.25738 D52 -0.70561 -0.00025 0.00000 -0.05489 -0.05493 -0.76054 D53 1.96140 0.00003 0.00000 -0.00595 -0.00653 1.95487 D54 0.01022 -0.00002 0.00000 -0.00937 -0.00929 0.00093 D55 -2.66043 0.00006 0.00000 -0.01538 -0.01539 -2.67582 D56 -1.19726 0.00010 0.00000 -0.00145 -0.00193 -1.19919 D57 3.13474 0.00005 0.00000 -0.00487 -0.00468 3.13006 D58 0.46410 0.00013 0.00000 -0.01088 -0.01079 0.45331 D59 0.00429 0.00010 0.00000 0.00362 0.00345 0.00774 D60 -3.12379 0.00005 0.00000 0.00006 -0.00020 -3.12399 D61 -0.10664 0.00032 0.00000 0.06377 0.06387 -0.04276 D62 -1.92434 0.00003 0.00000 0.03713 0.03704 -1.88730 D63 1.69620 0.00008 0.00000 0.04345 0.04324 1.73945 D64 1.79796 0.00023 0.00000 0.03766 0.03786 1.83582 D65 -0.01974 -0.00006 0.00000 0.01103 0.01103 -0.00871 D66 -2.68239 -0.00001 0.00000 0.01734 0.01723 -2.66515 D67 -1.85224 0.00022 0.00000 0.04570 0.04601 -1.80623 D68 2.61325 -0.00007 0.00000 0.01906 0.01917 2.63242 D69 -0.04940 -0.00002 0.00000 0.02538 0.02538 -0.02402 D70 -1.92618 -0.00011 0.00000 -0.01485 -0.01429 -1.94047 D71 1.22948 -0.00031 0.00000 -0.01829 -0.01782 1.21166 D72 0.02312 0.00013 0.00000 -0.00920 -0.00931 0.01381 D73 -3.10440 -0.00007 0.00000 -0.01265 -0.01284 -3.11725 D74 2.71468 0.00001 0.00000 -0.01332 -0.01332 2.70136 D75 -0.41284 -0.00019 0.00000 -0.01677 -0.01685 -0.42969 D76 -0.01663 -0.00014 0.00000 0.00328 0.00344 -0.01319 D77 3.11387 0.00002 0.00000 0.00595 0.00620 3.12006 D78 -0.14650 0.00045 0.00000 0.08210 0.08229 -0.06421 D79 1.94219 0.00009 0.00000 0.07901 0.07907 2.02126 D80 -2.29660 -0.00052 0.00000 0.06654 0.06680 -2.22981 D81 2.00151 0.00090 0.00000 0.09249 0.09246 2.09397 D82 -2.19299 0.00054 0.00000 0.08941 0.08924 -2.10375 D83 -0.14859 -0.00007 0.00000 0.07693 0.07696 -0.07163 D84 -2.24927 0.00043 0.00000 0.08944 0.08958 -2.15969 D85 -0.16058 0.00007 0.00000 0.08636 0.08636 -0.07422 D86 1.88381 -0.00054 0.00000 0.07388 0.07408 1.95790 Item Value Threshold Converged? Maximum Force 0.007485 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.164031 0.001800 NO RMS Displacement 0.043570 0.001200 NO Predicted change in Energy=-5.476107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433738 1.355708 0.690041 2 6 0 -0.182085 1.355388 -0.684583 3 6 0 -0.703404 0.315628 -1.450660 4 6 0 -1.205043 0.321907 1.217507 5 1 0 0.095558 2.057338 1.352713 6 1 0 0.540648 2.065979 -1.118446 7 6 0 1.856934 -0.693640 -0.701542 8 6 0 0.486176 -1.260188 -0.563348 9 6 0 0.187997 -1.281915 0.813097 10 6 0 1.377695 -0.740881 1.526226 11 8 0 2.358735 -0.387239 0.578824 12 8 0 1.668407 -0.558524 2.697596 13 8 0 2.600588 -0.462349 -1.641300 14 6 0 -2.009932 -0.304389 -1.086399 15 6 0 -2.312697 -0.256877 0.404684 16 1 0 -2.044722 -1.366290 -1.449092 17 1 0 -2.816694 0.248513 -1.644047 18 1 0 -3.222662 0.384863 0.574002 19 1 0 -2.572747 -1.283248 0.776115 20 1 0 -0.380250 0.185952 -2.496608 21 1 0 -0.495883 -1.972765 1.312241 22 1 0 0.092555 -1.943007 -1.320644 23 1 0 -1.275073 0.188119 2.309353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397469 0.000000 3 C 2.395223 1.392749 0.000000 4 C 1.393512 2.394258 2.714922 0.000000 5 H 1.100714 2.172646 3.395702 2.172915 0.000000 6 H 2.173600 1.102506 2.172961 3.397926 2.510937 7 C 3.373946 2.890744 2.852215 3.753637 3.858794 8 C 3.043048 2.702315 2.164629 2.921419 3.850954 9 C 2.712703 3.055384 2.910557 2.162488 3.383835 10 C 2.894163 3.422708 3.782729 2.809869 3.082858 11 O 3.293651 3.329971 3.740257 3.689352 3.420063 12 O 3.480456 4.304243 4.857742 3.350005 3.335461 13 O 4.236463 3.458720 3.399699 4.823968 4.646301 14 C 2.897594 2.501468 1.491349 2.519540 3.995010 15 C 2.492459 2.885378 2.521882 1.490829 3.471893 16 H 3.818434 3.385472 2.151275 3.265857 4.914482 17 H 3.514589 3.014450 2.123181 3.285012 4.553419 18 H 2.955352 3.430898 3.232756 2.118691 3.796596 19 H 3.398068 3.848546 3.318038 2.154523 4.314143 20 H 3.394985 2.165707 1.102384 3.807022 4.306477 21 H 3.386699 3.893889 3.593526 2.403623 4.073472 22 H 3.898893 3.370373 2.398309 3.640853 4.811404 23 H 2.166398 3.394228 3.805360 1.102238 2.507542 6 7 8 9 10 6 H 0.000000 7 C 3.085760 0.000000 8 C 3.372609 1.489648 0.000000 9 C 3.881188 2.329281 1.408540 0.000000 10 C 3.946315 2.279222 2.330409 1.488842 0.000000 11 O 3.493486 1.408908 2.360736 2.359541 1.408926 12 O 4.766764 3.407043 3.538892 2.503247 1.220605 13 O 3.302904 1.220517 2.503851 3.537846 3.406797 14 C 3.482116 3.905417 2.723544 3.065051 4.300274 15 C 3.982106 4.335934 3.126885 2.733309 3.887301 16 H 4.309749 4.029169 2.683513 3.179568 4.577837 17 H 3.853724 4.859914 3.788540 4.172282 5.349993 18 H 4.455674 5.347193 4.213696 3.803671 4.830871 19 H 4.949739 4.706717 3.339416 2.760992 4.057440 20 H 2.506369 3.000156 2.565055 3.664927 4.486934 21 H 4.826395 3.350706 2.233839 1.092753 2.252470 22 H 4.039016 2.248831 1.093013 2.235846 3.346843 23 H 4.309641 4.433109 3.667697 2.557412 2.917792 11 12 13 14 15 11 O 0.000000 12 O 2.234970 0.000000 13 O 2.234521 4.438945 0.000000 14 C 4.676012 5.283312 4.646479 0.000000 15 C 4.676494 4.604088 5.326222 1.522253 0.000000 16 H 4.945848 5.624485 4.736344 1.122671 2.176946 17 H 5.668368 6.294228 5.463724 1.125849 2.169500 18 H 5.634550 5.414996 6.287732 2.168574 1.126292 19 H 5.016102 4.712187 5.768984 2.178047 1.122063 20 H 4.157988 5.633027 3.168161 2.210200 3.513964 21 H 3.346735 2.933162 4.537939 3.290790 2.658711 22 H 3.341252 4.532809 2.930086 2.675891 3.406615 23 H 4.065751 3.061419 5.572389 3.509090 2.214147 16 17 18 19 20 16 H 0.000000 17 H 1.800426 0.000000 18 H 2.923523 2.259014 0.000000 19 H 2.288505 2.874541 1.801620 0.000000 20 H 2.505436 2.582059 4.188975 4.204320 0.000000 21 H 3.223612 4.365762 3.679502 2.253049 4.379584 22 H 2.217443 3.656648 4.472060 3.454781 2.477681 23 H 4.139378 4.243773 2.615961 2.489919 4.888555 21 22 23 21 H 0.000000 22 H 2.698004 0.000000 23 H 2.504155 4.425944 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 -0.833085 -0.654152 1.452363 2 6 0 -0.859850 0.742664 1.419082 3 6 0 -1.322696 1.366475 0.263061 4 6 0 -1.284473 -1.347329 0.330921 5 1 0 -0.321173 -1.181769 2.271592 6 1 0 -0.378007 1.327985 2.219549 7 6 0 1.475005 1.132383 -0.240127 8 6 0 0.284589 0.707958 -1.028685 9 6 0 0.270900 -0.700511 -1.025100 10 6 0 1.458290 -1.146771 -0.245608 11 8 0 2.153483 -0.013334 0.220333 12 8 0 1.934637 -2.231028 0.049954 13 8 0 1.965271 2.207788 0.064515 14 6 0 -2.397190 0.732696 -0.554196 15 6 0 -2.405461 -0.787572 -0.476933 16 1 0 -2.308189 1.059808 -1.624461 17 1 0 -3.384566 1.125942 -0.182736 18 1 0 -3.366053 -1.125222 0.004512 19 1 0 -2.396162 -1.224166 -1.510531 20 1 0 -1.192597 2.453460 0.133491 21 1 0 -0.164317 -1.341475 -1.795724 22 1 0 -0.118564 1.356098 -1.811028 23 1 0 -1.113662 -2.433110 0.248259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575927 0.8580342 0.6510425 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 468.6131070095 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.009520 -0.000081 0.000179 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) = -0.514293258065E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 -0.000085755 -0.000414933 0.000150954 2 6 0.000514517 0.000663973 -0.000512979 3 6 -0.000257525 -0.000243309 0.000222627 4 6 -0.000205855 0.000437163 -0.000354955 5 1 -0.000041510 -0.000015663 -0.000138455 6 1 -0.000740933 -0.000848538 0.000545087 7 6 0.000009698 -0.000069749 -0.000078537 8 6 0.000099774 -0.000124547 0.000428972 9 6 0.000182760 -0.000011957 -0.000305141 10 6 -0.000019939 -0.000092795 -0.000072846 11 8 0.000070689 0.000013725 -0.000025714 12 8 -0.000036510 0.000076174 0.000023330 13 8 -0.000017066 0.000025314 -0.000032072 14 6 0.000481158 0.000170012 -0.000508355 15 6 0.000195881 0.000223033 0.000437075 16 1 -0.000073508 0.000031649 -0.000194984 17 1 0.000048321 0.000157215 0.000022781 18 1 -0.000131553 -0.000132947 0.000163577 19 1 0.000223400 -0.000044059 0.000060160 20 1 0.000071776 0.000076162 0.000050720 21 1 0.000036735 0.000007639 0.000119067 22 1 -0.000187482 0.000131807 0.000018465 23 1 -0.000137071 -0.000015370 -0.000018776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848538 RMS 0.000262609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001247116 RMS 0.000136752 Search for a saddle point. Step number 45 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 11 12 25 27 28 29 32 37 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06890 0.00076 0.00388 0.00843 0.00997 Eigenvalues --- 0.01267 0.01428 0.01666 0.01900 0.02360 Eigenvalues --- 0.02564 0.02811 0.03082 0.03233 0.03714 Eigenvalues --- 0.04062 0.04198 0.04372 0.04704 0.04827 Eigenvalues --- 0.05142 0.05312 0.05994 0.06271 0.06830 Eigenvalues --- 0.07206 0.07394 0.07919 0.08790 0.10021 Eigenvalues --- 0.10588 0.11279 0.12312 0.12451 0.12914 Eigenvalues --- 0.14306 0.15652 0.17090 0.24125 0.25942 Eigenvalues --- 0.29235 0.30761 0.34624 0.35168 0.36588 Eigenvalues --- 0.38121 0.39224 0.39387 0.39703 0.41120 Eigenvalues --- 0.41227 0.41415 0.43004 0.43918 0.44572 Eigenvalues --- 0.45231 0.45926 0.56339 0.65796 0.72154 Eigenvalues --- 0.78661 1.40092 1.40968 Eigenvectors required to have negative eigenvalues: R9 R6 D68 D66 D74 1 -0.50045 -0.49527 -0.21296 0.19558 -0.16100 D55 R1 D15 D58 D75 1 0.15845 -0.15822 0.14909 0.13343 -0.13146 RFO step: Lambda0=1.441910785D-06 Lambda=-2.38290113D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04764425 RMS(Int)= 0.00098945 Iteration 2 RMS(Cart)= 0.00134619 RMS(Int)= 0.00025822 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00025822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64083 -0.00013 0.00000 -0.00219 -0.00196 2.63887 R2 2.63336 -0.00044 0.00000 -0.00134 -0.00122 2.63213 R3 2.08005 -0.00011 0.00000 -0.00148 -0.00148 2.07857 R4 2.63191 -0.00028 0.00000 0.00176 0.00186 2.63378 R5 2.08344 -0.00125 0.00000 -0.01576 -0.01576 2.06768 R6 4.09056 0.00000 0.00000 -0.01208 -0.01214 4.07842 R7 2.81824 -0.00053 0.00000 -0.00533 -0.00538 2.81286 R8 2.08320 -0.00004 0.00000 0.00006 0.00006 2.08326 R9 4.08651 0.00014 0.00000 -0.00640 -0.00646 4.08005 R10 2.81726 -0.00042 0.00000 -0.00367 -0.00365 2.81361 R11 2.08293 -0.00001 0.00000 0.00054 0.00054 2.08347 R12 2.81503 0.00000 0.00000 -0.00176 -0.00181 2.81322 R13 2.66245 -0.00003 0.00000 0.00021 0.00032 2.66277 R14 2.30644 0.00002 0.00000 0.00020 0.00020 2.30664 R15 2.66175 -0.00025 0.00000 0.00020 -0.00012 2.66164 R16 2.06550 -0.00003 0.00000 -0.00021 -0.00021 2.06528 R17 2.81350 -0.00002 0.00000 0.00129 0.00126 2.81477 R18 2.06500 0.00003 0.00000 0.00097 0.00097 2.06597 R19 2.66248 0.00003 0.00000 0.00053 0.00064 2.66313 R20 2.30661 0.00003 0.00000 -0.00005 -0.00005 2.30656 R21 2.87664 0.00044 0.00000 0.00575 0.00571 2.88235 R22 2.12154 0.00004 0.00000 -0.00036 -0.00036 2.12118 R23 2.12755 0.00003 0.00000 0.00066 0.00066 2.12820 R24 2.12838 0.00006 0.00000 -0.00023 -0.00023 2.12816 R25 2.12039 0.00001 0.00000 0.00087 0.00087 2.12126 A1 2.06216 0.00005 0.00000 0.00128 0.00097 2.06313 A2 2.10105 -0.00011 0.00000 -0.00164 -0.00150 2.09954 A3 2.10734 0.00006 0.00000 0.00091 0.00105 2.10839 A4 2.06442 0.00006 0.00000 -0.00217 -0.00249 2.06193 A5 2.10017 -0.00007 0.00000 -0.00040 -0.00027 2.09990 A6 2.10608 0.00001 0.00000 0.00168 0.00183 2.10792 A7 1.68334 -0.00005 0.00000 0.00981 0.00975 1.69309 A8 2.09896 0.00000 0.00000 -0.00778 -0.00817 2.09079 A9 2.09437 0.00001 0.00000 -0.00329 -0.00321 2.09117 A10 1.64955 0.00007 0.00000 0.00861 0.00840 1.65795 A11 1.71348 0.00001 0.00000 -0.00280 -0.00255 1.71092 A12 2.02601 -0.00002 0.00000 0.00508 0.00528 2.03128 A13 1.69398 -0.00005 0.00000 -0.00773 -0.00780 1.68618 A14 2.08619 0.00003 0.00000 0.00895 0.00870 2.09489 A15 2.09458 0.00004 0.00000 0.00064 0.00073 2.09531 A16 1.65963 0.00002 0.00000 -0.00166 -0.00193 1.65770 A17 1.70738 0.00001 0.00000 0.00271 0.00298 1.71035 A18 2.03281 -0.00006 0.00000 -0.00688 -0.00670 2.02611 A19 1.90302 0.00001 0.00000 -0.00085 -0.00100 1.90202 A20 2.35205 -0.00003 0.00000 -0.00003 0.00004 2.35209 A21 2.02806 0.00002 0.00000 0.00090 0.00098 2.02904 A22 1.76277 -0.00003 0.00000 -0.02114 -0.02071 1.74206 A23 1.87074 0.00001 0.00000 0.00949 0.00862 1.87936 A24 1.54366 -0.00005 0.00000 0.00050 0.00088 1.54454 A25 1.86640 0.00005 0.00000 0.00259 0.00270 1.86910 A26 2.09983 -0.00003 0.00000 0.00459 0.00450 2.10433 A27 2.20333 0.00001 0.00000 -0.00233 -0.00234 2.20099 A28 1.88355 -0.00002 0.00000 -0.00706 -0.00803 1.87552 A29 1.72710 0.00002 0.00000 0.03268 0.03321 1.76031 A30 1.55110 -0.00002 0.00000 -0.00800 -0.00763 1.54347 A31 1.86848 0.00000 0.00000 -0.00235 -0.00232 1.86615 A32 2.20013 0.00005 0.00000 0.00218 0.00215 2.20228 A33 2.10719 -0.00003 0.00000 -0.00715 -0.00721 2.09998 A34 1.90237 0.00003 0.00000 0.00083 0.00071 1.90308 A35 2.35219 -0.00003 0.00000 -0.00030 -0.00025 2.35194 A36 2.02859 0.00000 0.00000 -0.00051 -0.00045 2.02814 A37 1.88441 -0.00009 0.00000 -0.00006 -0.00005 1.88436 A38 1.98288 -0.00006 0.00000 -0.00157 -0.00275 1.98013 A39 1.91929 -0.00008 0.00000 0.00065 0.00102 1.92031 A40 1.87824 0.00002 0.00000 -0.00171 -0.00137 1.87687 A41 1.91751 0.00012 0.00000 0.00248 0.00278 1.92028 A42 1.90426 0.00001 0.00000 -0.00109 -0.00069 1.90358 A43 1.85698 -0.00002 0.00000 0.00131 0.00113 1.85811 A44 1.98056 -0.00005 0.00000 0.00192 0.00081 1.98138 A45 1.87246 -0.00002 0.00000 0.00310 0.00340 1.87586 A46 1.92499 -0.00006 0.00000 -0.00661 -0.00626 1.91873 A47 1.90258 0.00008 0.00000 0.00324 0.00363 1.90621 A48 1.91962 0.00007 0.00000 -0.00103 -0.00078 1.91884 A49 1.85895 -0.00002 0.00000 -0.00052 -0.00067 1.85827 D1 -0.01139 0.00001 0.00000 0.01715 0.01719 0.00580 D2 -2.98481 0.00003 0.00000 0.02291 0.02302 -2.96179 D3 2.96131 0.00002 0.00000 0.02086 0.02080 2.98212 D4 -0.01211 0.00004 0.00000 0.02662 0.02664 0.01453 D5 1.14916 0.00000 0.00000 0.00067 0.00031 1.14947 D6 -0.59539 0.00001 0.00000 0.00521 0.00535 -0.59004 D7 2.95198 -0.00001 0.00000 -0.00077 -0.00083 2.95115 D8 -1.82291 0.00001 0.00000 -0.00280 -0.00307 -1.82597 D9 2.71573 0.00001 0.00000 0.00174 0.00197 2.71771 D10 -0.02009 -0.00001 0.00000 -0.00423 -0.00420 -0.02429 D11 -1.15019 -0.00003 0.00000 0.00046 0.00082 -1.14937 D12 0.57887 0.00002 0.00000 0.01494 0.01483 0.59370 D13 -2.95356 -0.00001 0.00000 -0.00149 -0.00138 -2.95494 D14 1.82264 -0.00006 0.00000 -0.00553 -0.00526 1.81738 D15 -2.73148 -0.00001 0.00000 0.00895 0.00876 -2.72273 D16 0.01927 -0.00004 0.00000 -0.00748 -0.00745 0.01182 D17 -0.90986 -0.00012 0.00000 -0.05456 -0.05456 -0.96442 D18 1.04076 -0.00008 0.00000 -0.05723 -0.05733 0.98343 D19 -3.01475 -0.00008 0.00000 -0.05759 -0.05770 -3.07245 D20 -3.02476 -0.00012 0.00000 -0.04975 -0.04943 -3.07420 D21 -1.07414 -0.00008 0.00000 -0.05242 -0.05221 -1.12635 D22 1.15354 -0.00008 0.00000 -0.05278 -0.05258 1.10096 D23 1.21314 -0.00012 0.00000 -0.05624 -0.05612 1.15702 D24 -3.11943 -0.00008 0.00000 -0.05891 -0.05889 3.10487 D25 -0.89175 -0.00008 0.00000 -0.05927 -0.05926 -0.95101 D26 -0.51320 -0.00002 0.00000 -0.07002 -0.06998 -0.58319 D27 -2.67041 -0.00008 0.00000 -0.07263 -0.07241 -2.74282 D28 1.59695 -0.00003 0.00000 -0.07358 -0.07353 1.52342 D29 1.23499 -0.00004 0.00000 -0.05473 -0.05507 1.17993 D30 -0.92222 -0.00010 0.00000 -0.05734 -0.05749 -0.97971 D31 -2.93804 -0.00005 0.00000 -0.05829 -0.05861 -2.99665 D32 3.00454 0.00000 0.00000 -0.05254 -0.05261 2.95192 D33 0.84733 -0.00005 0.00000 -0.05515 -0.05504 0.79229 D34 -1.16849 -0.00001 0.00000 -0.05610 -0.05616 -1.22465 D35 -0.96678 -0.00001 0.00000 -0.05857 -0.05843 -1.02521 D36 0.97553 -0.00002 0.00000 -0.04988 -0.04982 0.92571 D37 3.08657 -0.00005 0.00000 -0.05618 -0.05606 3.03050 D38 1.13878 0.00001 0.00000 -0.05111 -0.05127 1.08751 D39 3.08108 0.00001 0.00000 -0.04241 -0.04266 3.03843 D40 -1.09106 -0.00003 0.00000 -0.04871 -0.04890 -1.13996 D41 -3.09115 -0.00005 0.00000 -0.05802 -0.05801 3.13403 D42 -1.14884 -0.00005 0.00000 -0.04933 -0.04940 -1.19824 D43 0.96219 -0.00008 0.00000 -0.05562 -0.05564 0.90655 D44 0.61016 -0.00008 0.00000 -0.06135 -0.06136 0.54881 D45 -1.49242 -0.00013 0.00000 -0.06872 -0.06877 -1.56119 D46 2.77284 -0.00007 0.00000 -0.06639 -0.06660 2.70625 D47 -1.15407 -0.00003 0.00000 -0.05315 -0.05281 -1.20688 D48 3.02654 -0.00009 0.00000 -0.06052 -0.06023 2.96631 D49 1.00861 -0.00002 0.00000 -0.05819 -0.05805 0.95056 D50 -2.92322 -0.00004 0.00000 -0.05404 -0.05390 -2.97712 D51 1.25738 -0.00009 0.00000 -0.06141 -0.06132 1.19607 D52 -0.76054 -0.00003 0.00000 -0.05908 -0.05914 -0.81968 D53 1.95487 0.00002 0.00000 -0.00956 -0.01020 1.94467 D54 0.00093 0.00000 0.00000 -0.01224 -0.01213 -0.01120 D55 -2.67582 -0.00007 0.00000 -0.02058 -0.02063 -2.69645 D56 -1.19919 0.00004 0.00000 -0.00727 -0.00779 -1.20698 D57 3.13006 0.00003 0.00000 -0.00995 -0.00972 3.12034 D58 0.45331 -0.00004 0.00000 -0.01829 -0.01822 0.43509 D59 0.00774 -0.00001 0.00000 0.00400 0.00380 0.01154 D60 -3.12399 -0.00003 0.00000 0.00219 0.00190 -3.12209 D61 -0.04276 0.00003 0.00000 0.06673 0.06679 0.02403 D62 -1.88730 0.00001 0.00000 0.03375 0.03362 -1.85368 D63 1.73945 0.00000 0.00000 0.05140 0.05118 1.79063 D64 1.83582 0.00002 0.00000 0.04796 0.04816 1.88398 D65 -0.00871 0.00000 0.00000 0.01499 0.01499 0.00628 D66 -2.66515 -0.00001 0.00000 0.03263 0.03255 -2.63260 D67 -1.80623 0.00008 0.00000 0.05947 0.05975 -1.74648 D68 2.63242 0.00007 0.00000 0.02649 0.02658 2.65900 D69 -0.02402 0.00005 0.00000 0.04414 0.04414 0.02012 D70 -1.94047 0.00000 0.00000 -0.01763 -0.01703 -1.95751 D71 1.21166 -0.00004 0.00000 -0.01947 -0.01899 1.19267 D72 0.01381 -0.00001 0.00000 -0.01311 -0.01321 0.00059 D73 -3.11725 -0.00005 0.00000 -0.01495 -0.01517 -3.13241 D74 2.70136 0.00003 0.00000 -0.02659 -0.02651 2.67484 D75 -0.42969 -0.00001 0.00000 -0.02843 -0.02847 -0.45816 D76 -0.01319 0.00001 0.00000 0.00536 0.00556 -0.00762 D77 3.12006 0.00004 0.00000 0.00682 0.00711 3.12717 D78 -0.06421 0.00008 0.00000 0.08748 0.08746 0.02325 D79 2.02126 0.00007 0.00000 0.09487 0.09484 2.11610 D80 -2.22981 0.00014 0.00000 0.09554 0.09568 -2.13413 D81 2.09397 0.00003 0.00000 0.08908 0.08893 2.18290 D82 -2.10375 0.00002 0.00000 0.09648 0.09631 -2.00744 D83 -0.07163 0.00009 0.00000 0.09715 0.09715 0.02552 D84 -2.15969 0.00008 0.00000 0.09144 0.09147 -2.06822 D85 -0.07422 0.00008 0.00000 0.09884 0.09885 0.02463 D86 1.95790 0.00014 0.00000 0.09951 0.09969 2.05759 Item Value Threshold Converged? Maximum Force 0.001247 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.174455 0.001800 NO RMS Displacement 0.047659 0.001200 NO Predicted change in Energy=-1.454954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457565 1.356733 0.704485 2 6 0 -0.170592 1.356106 -0.662142 3 6 0 -0.679854 0.317997 -1.440265 4 6 0 -1.230499 0.316729 1.215405 5 1 0 0.044647 2.068011 1.376579 6 1 0 0.565779 2.053841 -1.072173 7 6 0 1.839188 -0.735761 -0.723892 8 6 0 0.463776 -1.273739 -0.536748 9 6 0 0.198293 -1.259336 0.846408 10 6 0 1.408033 -0.703406 1.514320 11 8 0 2.372753 -0.394066 0.534698 12 8 0 1.724099 -0.479144 2.671741 13 8 0 2.564922 -0.547710 -1.687152 14 6 0 -2.006053 -0.271805 -1.110169 15 6 0 -2.307866 -0.288480 0.384852 16 1 0 -2.079622 -1.310723 -1.528740 17 1 0 -2.790526 0.340830 -1.637045 18 1 0 -3.252055 0.293848 0.578925 19 1 0 -2.507163 -1.339986 0.723481 20 1 0 -0.330732 0.188609 -2.477903 21 1 0 -0.463301 -1.944003 1.383767 22 1 0 0.031366 -1.960832 -1.268429 23 1 0 -1.326667 0.184373 2.305725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396432 0.000000 3 C 2.393395 1.393734 0.000000 4 C 1.392866 2.393510 2.712157 0.000000 5 H 1.099929 2.170143 3.394417 2.172318 0.000000 6 H 2.165573 1.094168 2.168006 3.387800 2.503631 7 C 3.419630 2.901541 2.822972 3.780422 3.936178 8 C 3.051051 2.708179 2.158207 2.910361 3.873472 9 C 2.700761 3.041765 2.913416 2.159071 3.372822 10 C 2.894903 3.386833 3.759270 2.844623 3.091690 11 O 3.332390 3.311213 3.704851 3.735240 3.491513 12 O 3.464130 4.251208 4.829391 3.388802 3.314513 13 O 4.299099 3.486861 3.367339 4.855648 4.751866 14 C 2.888412 2.493941 1.488501 2.521141 3.982968 15 C 2.496498 2.892887 2.519780 1.488897 3.474319 16 H 3.838448 3.392251 2.149397 3.301506 4.936522 17 H 3.457966 2.974101 2.119948 3.251266 4.483669 18 H 2.992435 3.487701 3.270158 2.119509 3.827814 19 H 3.387256 3.827326 3.281732 2.148619 4.307286 20 H 3.392373 2.164644 1.102415 3.803488 4.304660 21 H 3.369913 3.893859 3.624734 2.393293 4.044048 22 H 3.890717 3.377936 2.393413 3.598475 4.819525 23 H 2.166503 3.393773 3.803770 1.102526 2.508367 6 7 8 9 10 6 H 0.000000 7 C 3.086220 0.000000 8 C 3.371925 1.488691 0.000000 9 C 3.846186 2.330774 1.408478 0.000000 10 C 3.873210 2.279591 2.328902 1.489510 0.000000 11 O 3.440848 1.409075 2.359240 2.360960 1.409268 12 O 4.666327 3.407260 3.537542 2.503723 1.220580 13 O 3.338090 1.220624 2.503070 3.539247 3.407647 14 C 3.467621 3.892345 2.726305 3.108465 4.327842 15 C 3.983368 4.315951 3.082545 2.726981 3.905864 16 H 4.304288 4.041713 2.730255 3.291332 4.668275 17 H 3.810285 4.840160 3.795783 4.202512 5.352516 18 H 4.516588 5.355202 4.184430 3.793261 4.856533 19 H 4.917866 4.620686 3.227854 2.709447 4.044678 20 H 2.501780 2.939314 2.556909 3.664349 4.444867 21 H 4.803479 3.347167 2.235420 1.093265 2.249004 22 H 4.054839 2.250675 1.092900 2.234389 3.349630 23 H 4.299588 4.477484 3.662162 2.557226 2.982123 11 12 13 14 15 11 O 0.000000 12 O 2.234938 0.000000 13 O 2.235431 4.439779 0.000000 14 C 4.679154 5.316002 4.615501 0.000000 15 C 4.684207 4.639284 5.301364 1.525273 0.000000 16 H 4.992162 5.727466 4.709467 1.122481 2.181493 17 H 5.649423 6.294429 5.428889 1.126196 2.171879 18 H 5.666891 5.453394 6.299250 2.173827 1.126172 19 H 4.974332 4.737124 5.671410 2.180458 1.122522 20 H 4.089511 5.584538 3.090674 2.211194 3.511700 21 H 3.341620 2.930770 4.533245 3.375803 2.672267 22 H 3.344863 4.537145 2.931066 2.651215 3.316942 23 H 4.142081 3.143468 5.623475 3.512548 2.208188 16 17 18 19 20 16 H 0.000000 17 H 1.801316 0.000000 18 H 2.896808 2.264009 0.000000 19 H 2.292629 2.911618 1.801437 0.000000 20 H 2.491490 2.603997 4.229587 4.162008 0.000000 21 H 3.390610 4.445418 3.665092 2.231185 4.413400 22 H 2.224113 3.660137 4.390576 3.285922 2.492798 23 H 4.183942 4.208657 2.588618 2.494140 4.886205 21 22 23 21 H 0.000000 22 H 2.697984 0.000000 23 H 2.474953 4.384145 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 -0.861309 -0.726163 1.424255 2 6 0 -0.842286 0.669944 1.447625 3 6 0 -1.289881 1.352433 0.317864 4 6 0 -1.319629 -1.359161 0.271289 5 1 0 -0.380532 -1.301181 2.229272 6 1 0 -0.337368 1.201894 2.259592 7 6 0 1.468929 1.141237 -0.242081 8 6 0 0.276122 0.704819 -1.018582 9 6 0 0.278421 -0.703646 -1.024136 10 6 0 1.469491 -1.138354 -0.242458 11 8 0 2.158492 0.001654 0.217645 12 8 0 1.951692 -2.218100 0.059942 13 8 0 1.952729 2.221676 0.055426 14 6 0 -2.398717 0.785728 -0.497589 15 6 0 -2.404646 -0.738998 -0.538001 16 1 0 -2.357980 1.197715 -1.540935 17 1 0 -3.367414 1.145659 -0.049938 18 1 0 -3.385789 -1.116703 -0.134317 19 1 0 -2.339975 -1.094058 -1.600924 20 1 0 -1.125171 2.439159 0.232909 21 1 0 -0.132724 -1.346637 -1.806920 22 1 0 -0.153002 1.351207 -1.788301 23 1 0 -1.182318 -2.445945 0.146351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585869 0.8569392 0.6500787 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 468.5872111557 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.011270 0.000420 0.000742 Ang= -1.30 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) = -0.514427916759E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 0.000172988 0.000802138 -0.000227459 2 6 -0.002162371 -0.002438067 0.001678630 3 6 0.001280923 0.000318444 -0.000605285 4 6 0.000837114 -0.000687352 0.001206296 5 1 0.000314552 0.000142244 0.000449196 6 1 0.002742888 0.003017874 -0.001823477 7 6 0.000105502 0.000122711 0.000273591 8 6 -0.000638756 0.000394539 -0.001415439 9 6 -0.000525801 0.000186046 0.001024958 10 6 0.000186144 0.000263758 0.000024474 11 8 -0.000130904 -0.000087428 0.000085456 12 8 0.000016139 -0.000100857 -0.000137594 13 8 -0.000065918 0.000048493 0.000146653 14 6 -0.001640117 -0.000652901 0.001551865 15 6 -0.000552961 -0.000714070 -0.001848994 16 1 -0.000268069 -0.000007295 0.000263589 17 1 0.000024045 -0.000055206 0.000100681 18 1 0.000081780 -0.000090629 -0.000384404 19 1 -0.000231413 -0.000046773 -0.000225919 20 1 -0.000043430 -0.000164239 -0.000122028 21 1 0.000056426 -0.000065623 -0.000172732 22 1 0.000323681 -0.000477287 0.000072806 23 1 0.000117559 0.000291481 0.000085136 ------------------------------------------------------------------- Cartesian Forces: Max 0.003017874 RMS 0.000885550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004453745 RMS 0.000454038 Search for a saddle point. Step number 46 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 11 24 27 28 29 31 32 34 35 36 38 40 41 42 43 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07313 0.00126 0.00264 0.00627 0.00883 Eigenvalues --- 0.01280 0.01430 0.01664 0.01864 0.02366 Eigenvalues --- 0.02561 0.02815 0.03090 0.03291 0.03744 Eigenvalues --- 0.04066 0.04184 0.04393 0.04713 0.04811 Eigenvalues --- 0.05156 0.05319 0.05985 0.06270 0.06925 Eigenvalues --- 0.07203 0.07397 0.07936 0.08811 0.10008 Eigenvalues --- 0.10577 0.11288 0.12320 0.12418 0.12906 Eigenvalues --- 0.14301 0.15638 0.17185 0.24188 0.27045 Eigenvalues --- 0.29625 0.31375 0.34782 0.35177 0.36649 Eigenvalues --- 0.38140 0.39231 0.39392 0.39710 0.41120 Eigenvalues --- 0.41259 0.41434 0.43007 0.43924 0.44626 Eigenvalues --- 0.45230 0.45911 0.56352 0.65859 0.72151 Eigenvalues --- 0.78686 1.40094 1.40968 Eigenvectors required to have negative eigenvalues: R9 R6 D66 D68 D74 1 -0.50745 -0.49027 0.21298 -0.19323 -0.17119 R1 D55 D75 D9 D15 1 -0.15402 0.14431 -0.13818 -0.13345 0.13188 RFO step: Lambda0=1.300879742D-05 Lambda=-1.36428645D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01454886 RMS(Int)= 0.00008143 Iteration 2 RMS(Cart)= 0.00011530 RMS(Int)= 0.00002256 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63887 0.00045 0.00000 0.00193 0.00195 2.64082 R2 2.63213 0.00106 0.00000 0.00033 0.00034 2.63247 R3 2.07857 0.00051 0.00000 0.00115 0.00115 2.07971 R4 2.63378 0.00082 0.00000 -0.00126 -0.00125 2.63252 R5 2.06768 0.00445 0.00000 0.01329 0.01329 2.08097 R6 4.07842 -0.00023 0.00000 0.00778 0.00778 4.08620 R7 2.81286 0.00177 0.00000 0.00408 0.00407 2.81693 R8 2.08326 0.00012 0.00000 -0.00010 -0.00010 2.08316 R9 4.08005 -0.00045 0.00000 0.00558 0.00558 4.08563 R10 2.81361 0.00173 0.00000 0.00357 0.00357 2.81718 R11 2.08347 0.00004 0.00000 -0.00031 -0.00031 2.08316 R12 2.81322 0.00004 0.00000 0.00089 0.00089 2.81411 R13 2.66277 0.00003 0.00000 -0.00021 -0.00020 2.66256 R14 2.30664 -0.00015 0.00000 -0.00010 -0.00010 2.30655 R15 2.66164 0.00074 0.00000 0.00008 0.00005 2.66169 R16 2.06528 0.00012 0.00000 0.00009 0.00009 2.06537 R17 2.81477 0.00006 0.00000 -0.00044 -0.00044 2.81433 R18 2.06597 -0.00008 0.00000 -0.00054 -0.00054 2.06543 R19 2.66313 -0.00015 0.00000 -0.00052 -0.00051 2.66262 R20 2.30656 -0.00014 0.00000 -0.00002 -0.00002 2.30654 R21 2.88235 -0.00140 0.00000 -0.00411 -0.00412 2.87823 R22 2.12118 -0.00007 0.00000 -0.00012 -0.00012 2.12106 R23 2.12820 -0.00009 0.00000 -0.00018 -0.00018 2.12802 R24 2.12816 -0.00018 0.00000 -0.00018 -0.00018 2.12798 R25 2.12126 0.00002 0.00000 -0.00024 -0.00024 2.12102 A1 2.06313 -0.00014 0.00000 0.00010 0.00008 2.06321 A2 2.09954 0.00023 0.00000 0.00055 0.00056 2.10010 A3 2.10839 -0.00009 0.00000 -0.00121 -0.00121 2.10719 A4 2.06193 -0.00011 0.00000 0.00128 0.00125 2.06319 A5 2.09990 0.00015 0.00000 -0.00007 -0.00007 2.09984 A6 2.10792 -0.00002 0.00000 -0.00058 -0.00057 2.10735 A7 1.69309 0.00009 0.00000 -0.00380 -0.00381 1.68928 A8 2.09079 0.00003 0.00000 0.00204 0.00201 2.09280 A9 2.09117 -0.00006 0.00000 0.00279 0.00279 2.09396 A10 1.65795 -0.00018 0.00000 -0.00299 -0.00300 1.65495 A11 1.71092 0.00004 0.00000 0.00034 0.00037 1.71129 A12 2.03128 0.00005 0.00000 -0.00228 -0.00227 2.02901 A13 1.68618 0.00010 0.00000 0.00290 0.00288 1.68906 A14 2.09489 -0.00005 0.00000 -0.00191 -0.00192 2.09297 A15 2.09531 -0.00018 0.00000 -0.00122 -0.00122 2.09409 A16 1.65770 -0.00012 0.00000 -0.00248 -0.00251 1.65519 A17 1.71035 0.00006 0.00000 0.00044 0.00048 1.71083 A18 2.02611 0.00021 0.00000 0.00276 0.00277 2.02888 A19 1.90202 0.00005 0.00000 0.00069 0.00068 1.90269 A20 2.35209 0.00004 0.00000 0.00000 0.00000 2.35209 A21 2.02904 -0.00010 0.00000 -0.00069 -0.00068 2.02836 A22 1.74206 -0.00002 0.00000 0.00400 0.00404 1.74609 A23 1.87936 0.00003 0.00000 -0.00159 -0.00167 1.87769 A24 1.54454 0.00018 0.00000 0.00111 0.00115 1.54569 A25 1.86910 -0.00020 0.00000 -0.00147 -0.00147 1.86764 A26 2.10433 0.00017 0.00000 -0.00068 -0.00069 2.10364 A27 2.20099 -0.00005 0.00000 0.00053 0.00053 2.20152 A28 1.87552 0.00003 0.00000 0.00212 0.00202 1.87754 A29 1.76031 -0.00007 0.00000 -0.01251 -0.01245 1.74786 A30 1.54347 0.00009 0.00000 0.00275 0.00279 1.54627 A31 1.86615 -0.00001 0.00000 0.00117 0.00116 1.86732 A32 2.20228 -0.00010 0.00000 -0.00038 -0.00038 2.20189 A33 2.09998 0.00009 0.00000 0.00254 0.00253 2.10250 A34 1.90308 -0.00002 0.00000 -0.00029 -0.00030 1.90278 A35 2.35194 0.00004 0.00000 0.00011 0.00011 2.35205 A36 2.02814 -0.00001 0.00000 0.00017 0.00017 2.02831 A37 1.88436 0.00018 0.00000 -0.00005 -0.00005 1.88430 A38 1.98013 0.00012 0.00000 0.00195 0.00187 1.98200 A39 1.92031 0.00025 0.00000 0.00116 0.00118 1.92149 A40 1.87687 -0.00005 0.00000 -0.00149 -0.00147 1.87540 A41 1.92028 -0.00030 0.00000 -0.00137 -0.00135 1.91893 A42 1.90358 -0.00004 0.00000 -0.00009 -0.00006 1.90351 A43 1.85811 0.00001 0.00000 -0.00030 -0.00031 1.85780 A44 1.98138 0.00017 0.00000 0.00052 0.00045 1.98183 A45 1.87586 0.00012 0.00000 -0.00043 -0.00042 1.87545 A46 1.91873 0.00018 0.00000 0.00214 0.00216 1.92089 A47 1.90621 -0.00029 0.00000 -0.00238 -0.00235 1.90386 A48 1.91884 -0.00020 0.00000 0.00002 0.00002 1.91886 A49 1.85827 0.00002 0.00000 0.00005 0.00004 1.85831 D1 0.00580 0.00000 0.00000 -0.00430 -0.00429 0.00151 D2 -2.96179 -0.00010 0.00000 -0.00825 -0.00823 -2.97001 D3 2.98212 -0.00004 0.00000 -0.00824 -0.00824 2.97388 D4 0.01453 -0.00014 0.00000 -0.01218 -0.01218 0.00235 D5 1.14947 -0.00002 0.00000 -0.00049 -0.00053 1.14894 D6 -0.59004 0.00007 0.00000 0.00108 0.00109 -0.58895 D7 2.95115 0.00007 0.00000 0.00152 0.00151 2.95266 D8 -1.82597 0.00000 0.00000 0.00329 0.00326 -1.82271 D9 2.71771 0.00009 0.00000 0.00486 0.00488 2.72259 D10 -0.02429 0.00009 0.00000 0.00530 0.00531 -0.01899 D11 -1.14937 0.00008 0.00000 -0.00067 -0.00063 -1.15001 D12 0.59370 -0.00007 0.00000 -0.00601 -0.00601 0.58769 D13 -2.95494 -0.00001 0.00000 0.00054 0.00056 -2.95438 D14 1.81738 0.00020 0.00000 0.00335 0.00337 1.82076 D15 -2.72273 0.00005 0.00000 -0.00199 -0.00201 -2.72473 D16 0.01182 0.00010 0.00000 0.00456 0.00457 0.01638 D17 -0.96442 0.00032 0.00000 0.01886 0.01886 -0.94556 D18 0.98343 0.00009 0.00000 0.01840 0.01839 1.00182 D19 -3.07245 0.00011 0.00000 0.01906 0.01905 -3.05341 D20 -3.07420 0.00031 0.00000 0.01803 0.01804 -3.05615 D21 -1.12635 0.00008 0.00000 0.01756 0.01757 -1.10878 D22 1.10096 0.00010 0.00000 0.01822 0.01823 1.11918 D23 1.15702 0.00029 0.00000 0.02091 0.02092 1.17794 D24 3.10487 0.00007 0.00000 0.02045 0.02045 3.12532 D25 -0.95101 0.00009 0.00000 0.02111 0.02111 -0.92991 D26 -0.58319 -0.00003 0.00000 0.01924 0.01924 -0.56394 D27 -2.74282 0.00008 0.00000 0.01873 0.01875 -2.72407 D28 1.52342 -0.00004 0.00000 0.01931 0.01931 1.54274 D29 1.17993 -0.00002 0.00000 0.01341 0.01338 1.19330 D30 -0.97971 0.00009 0.00000 0.01290 0.01288 -0.96682 D31 -2.99665 -0.00003 0.00000 0.01348 0.01345 -2.98320 D32 2.95192 -0.00006 0.00000 0.01180 0.01180 2.96372 D33 0.79229 0.00005 0.00000 0.01129 0.01130 0.80360 D34 -1.22465 -0.00007 0.00000 0.01187 0.01187 -1.21278 D35 -1.02521 -0.00008 0.00000 0.01936 0.01937 -1.00583 D36 0.92571 -0.00011 0.00000 0.01615 0.01616 0.94187 D37 3.03050 0.00000 0.00000 0.01829 0.01830 3.04881 D38 1.08751 -0.00013 0.00000 0.01744 0.01743 1.10495 D39 3.03843 -0.00016 0.00000 0.01423 0.01422 3.05265 D40 -1.13996 -0.00006 0.00000 0.01637 0.01636 -1.12360 D41 3.13403 0.00007 0.00000 0.01984 0.01984 -3.12931 D42 -1.19824 0.00004 0.00000 0.01663 0.01663 -1.18161 D43 0.90655 0.00014 0.00000 0.01877 0.01877 0.92533 D44 0.54881 0.00001 0.00000 0.01268 0.01268 0.56149 D45 -1.56119 0.00018 0.00000 0.01565 0.01564 -1.54555 D46 2.70625 0.00000 0.00000 0.01471 0.01470 2.72094 D47 -1.20688 -0.00003 0.00000 0.01116 0.01120 -1.19568 D48 2.96631 0.00015 0.00000 0.01413 0.01416 2.98046 D49 0.95056 -0.00003 0.00000 0.01319 0.01321 0.96377 D50 -2.97712 -0.00008 0.00000 0.01143 0.01144 -2.96568 D51 1.19607 0.00010 0.00000 0.01439 0.01440 1.21047 D52 -0.81968 -0.00008 0.00000 0.01346 0.01346 -0.80623 D53 1.94467 -0.00005 0.00000 0.00407 0.00400 1.94867 D54 -0.01120 -0.00001 0.00000 0.00465 0.00466 -0.00654 D55 -2.69645 0.00019 0.00000 0.00766 0.00765 -2.68880 D56 -1.20698 -0.00006 0.00000 0.00328 0.00322 -1.20376 D57 3.12034 -0.00002 0.00000 0.00386 0.00389 3.12422 D58 0.43509 0.00018 0.00000 0.00687 0.00688 0.44196 D59 0.01154 0.00001 0.00000 -0.00153 -0.00155 0.00999 D60 -3.12209 0.00002 0.00000 -0.00090 -0.00094 -3.12303 D61 0.02403 0.00002 0.00000 -0.02164 -0.02163 0.00240 D62 -1.85368 0.00010 0.00000 -0.00891 -0.00891 -1.86259 D63 1.79063 0.00012 0.00000 -0.01646 -0.01648 1.77415 D64 1.88398 -0.00008 0.00000 -0.01841 -0.01839 1.86559 D65 0.00628 0.00000 0.00000 -0.00567 -0.00567 0.00060 D66 -2.63260 0.00002 0.00000 -0.01323 -0.01324 -2.64584 D67 -1.74648 -0.00022 0.00000 -0.02208 -0.02206 -1.76854 D68 2.65900 -0.00014 0.00000 -0.00935 -0.00934 2.64966 D69 0.02012 -0.00012 0.00000 -0.01691 -0.01691 0.00321 D70 -1.95751 0.00001 0.00000 0.00732 0.00738 -1.95013 D71 1.19267 0.00006 0.00000 0.00898 0.00903 1.20170 D72 0.00059 0.00001 0.00000 0.00494 0.00493 0.00552 D73 -3.13241 0.00006 0.00000 0.00660 0.00657 -3.12584 D74 2.67484 -0.00008 0.00000 0.01098 0.01100 2.68584 D75 -0.45816 -0.00002 0.00000 0.01264 0.01264 -0.44552 D76 -0.00762 -0.00001 0.00000 -0.00201 -0.00199 -0.00962 D77 3.12717 -0.00005 0.00000 -0.00333 -0.00329 3.12388 D78 0.02325 -0.00002 0.00000 -0.02127 -0.02127 0.00198 D79 2.11610 0.00004 0.00000 -0.02316 -0.02316 2.09294 D80 -2.13413 -0.00022 0.00000 -0.02446 -0.02445 -2.15858 D81 2.18290 0.00017 0.00000 -0.01939 -0.01940 2.16350 D82 -2.00744 0.00023 0.00000 -0.02127 -0.02128 -2.02872 D83 0.02552 -0.00003 0.00000 -0.02258 -0.02258 0.00294 D84 -2.06822 -0.00001 0.00000 -0.02058 -0.02058 -2.08880 D85 0.02463 0.00005 0.00000 -0.02246 -0.02246 0.00217 D86 2.05759 -0.00021 0.00000 -0.02377 -0.02376 2.03383 Item Value Threshold Converged? Maximum Force 0.004454 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.057660 0.001800 NO RMS Displacement 0.014546 0.001200 NO Predicted change in Energy=-6.293087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449158 1.357021 0.698966 2 6 0 -0.172929 1.355277 -0.670925 3 6 0 -0.687139 0.317544 -1.445097 4 6 0 -1.222160 0.319972 1.216241 5 1 0 0.063927 2.063967 1.368408 6 1 0 0.561955 2.059876 -1.090605 7 6 0 1.843809 -0.721033 -0.715676 8 6 0 0.470629 -1.271174 -0.544438 9 6 0 0.194901 -1.268207 0.836812 10 6 0 1.397527 -0.715345 1.519439 11 8 0 2.366866 -0.389947 0.550019 12 8 0 1.705607 -0.505236 2.681647 13 8 0 2.575080 -0.517198 -1.671442 14 6 0 -2.008748 -0.280874 -1.102595 15 6 0 -2.308392 -0.280930 0.390732 16 1 0 -2.075120 -1.325996 -1.506489 17 1 0 -2.799130 0.317926 -1.636294 18 1 0 -3.244709 0.315851 0.578373 19 1 0 -2.522396 -1.326507 0.738208 20 1 0 -0.347054 0.185742 -2.485372 21 1 0 -0.474218 -1.954291 1.362332 22 1 0 0.051635 -1.958357 -1.283868 23 1 0 -1.310420 0.190003 2.307349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397464 0.000000 3 C 2.394609 1.393070 0.000000 4 C 1.393045 2.394606 2.714585 0.000000 5 H 1.100537 2.171916 3.395571 2.172256 0.000000 6 H 2.172307 1.101202 2.172930 3.395861 2.508942 7 C 3.402531 2.894875 2.831324 3.770432 3.907379 8 C 3.049503 2.707104 2.162322 2.915008 3.866206 9 C 2.706591 3.048154 2.915426 2.162023 3.376853 10 C 2.894499 3.398750 3.768444 2.833121 3.086402 11 O 3.317239 3.314674 3.715908 3.718729 3.463377 12 O 3.470164 4.269677 4.840683 3.376419 3.319716 13 O 4.275225 3.472572 3.374923 4.843408 4.712642 14 C 2.891477 2.496710 1.490657 2.521257 3.987495 15 C 2.496926 2.892143 2.521289 1.490787 3.475959 16 H 3.834887 3.392009 2.152088 3.293935 4.932788 17 H 3.472106 2.984119 2.120627 3.259416 4.502664 18 H 2.985579 3.475196 3.261226 2.120754 3.824545 19 H 3.391338 3.833747 3.292095 2.151748 4.310630 20 H 3.394455 2.165722 1.102362 3.806017 4.306768 21 H 3.377198 3.895914 3.617765 2.398547 4.054138 22 H 3.895402 3.377321 2.398230 3.614399 4.818071 23 H 2.165779 3.394387 3.805995 1.102361 2.506428 6 7 8 9 10 6 H 0.000000 7 C 3.084992 0.000000 8 C 3.376763 1.489161 0.000000 9 C 3.863393 2.329918 1.408506 0.000000 10 C 3.900302 2.279241 2.329737 1.489277 0.000000 11 O 3.457018 1.408967 2.360108 2.360301 1.408999 12 O 4.702937 3.406974 3.538284 2.503552 1.220568 13 O 3.321348 1.220572 2.503464 3.538447 3.406995 14 C 3.476746 3.896876 2.727552 3.097127 4.320479 15 C 3.989063 4.319561 3.094848 2.727669 3.898273 16 H 4.311757 4.043435 2.722018 3.263035 4.646333 17 H 3.824795 4.846014 3.795880 4.194794 5.351470 18 H 4.507528 5.351889 4.193220 3.795649 4.847611 19 H 4.932075 4.641565 3.256754 2.719710 4.043469 20 H 2.506801 2.958707 2.560943 3.666687 4.460272 21 H 4.817062 3.348476 2.234985 1.092979 2.250134 22 H 4.055117 2.250711 1.092947 2.234752 3.348886 23 H 4.306774 4.462940 3.666042 2.560244 2.961999 11 12 13 14 15 11 O 0.000000 12 O 2.234814 0.000000 13 O 2.234823 4.439088 0.000000 14 C 4.678570 5.307283 4.625032 0.000000 15 C 4.679240 4.627180 5.306288 1.523093 0.000000 16 H 4.983638 5.701581 4.722894 1.122415 2.178538 17 H 5.654074 6.294034 5.438823 1.126099 2.169859 18 H 5.655858 5.440917 6.294886 2.170100 1.126076 19 H 4.981710 4.725193 5.696109 2.178472 1.122394 20 H 4.112222 5.602584 3.113756 2.211567 3.512350 21 H 3.343469 2.931210 4.535112 3.351264 2.666146 22 H 3.344151 4.535691 2.931711 2.663078 3.344813 23 H 4.116671 3.117672 5.606071 3.512422 2.211594 16 17 18 19 20 16 H 0.000000 17 H 1.800977 0.000000 18 H 2.900043 2.259047 0.000000 19 H 2.288825 2.901552 1.801284 0.000000 20 H 2.495952 2.598284 4.218989 4.172586 0.000000 21 H 3.344813 4.422662 3.666573 2.231294 4.404626 22 H 2.229916 3.665041 4.416543 3.333716 2.489924 23 H 4.174731 4.217220 2.597435 2.496175 4.888585 21 22 23 21 H 0.000000 22 H 2.697946 0.000000 23 H 2.488028 4.400850 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 -0.849597 -0.701576 1.435439 2 6 0 -0.847144 0.695884 1.437708 3 6 0 -1.302571 1.357084 0.299267 4 6 0 -1.305599 -1.357494 0.294207 5 1 0 -0.355015 -1.259456 2.244969 6 1 0 -0.348330 1.249474 2.248490 7 6 0 1.467857 1.139647 -0.242811 8 6 0 0.277550 0.704403 -1.024689 9 6 0 0.277548 -0.704103 -1.025287 10 6 0 1.467591 -1.139594 -0.242925 11 8 0 2.155705 -0.000057 0.218846 12 8 0 1.950334 -2.219574 0.057721 13 8 0 1.951302 2.219514 0.057127 14 6 0 -2.401311 0.764101 -0.515103 15 6 0 -2.402206 -0.758987 -0.519236 16 1 0 -2.352236 1.149834 -1.568012 17 1 0 -3.375618 1.131306 -0.086167 18 1 0 -3.377732 -1.127725 -0.094468 19 1 0 -2.350480 -1.138982 -1.574080 20 1 0 -1.151230 2.444125 0.196123 21 1 0 -0.140837 -1.348664 -1.802524 22 1 0 -0.143429 1.349280 -1.800217 23 1 0 -1.156532 -2.444448 0.186925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577366 0.8574779 0.6506041 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 468.5736182921 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004196 -0.000276 -0.001062 Ang= 0.50 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) = -0.515036962648E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 0.000113984 -0.000061226 -0.000294713 2 6 0.000208487 0.000129608 0.000138871 3 6 -0.000059902 0.000034579 0.000051492 4 6 -0.000127887 -0.000062965 -0.000104311 5 1 0.000039126 0.000027180 0.000028923 6 1 -0.000319808 -0.000215749 0.000123312 7 6 0.000011421 -0.000001690 0.000016209 8 6 -0.000092182 0.000021172 -0.000052189 9 6 0.000019250 -0.000022392 0.000058405 10 6 0.000022705 0.000066870 -0.000001587 11 8 -0.000029587 -0.000024656 0.000017819 12 8 -0.000012303 -0.000004278 -0.000018164 13 8 -0.000024952 0.000027397 -0.000001301 14 6 0.000011733 0.000076709 0.000076961 15 6 0.000234245 0.000058075 0.000002010 16 1 0.000006430 0.000010660 0.000003932 17 1 -0.000002685 -0.000002553 -0.000022533 18 1 -0.000002746 -0.000026650 -0.000000845 19 1 -0.000051901 -0.000000144 -0.000003887 20 1 0.000014974 -0.000016230 0.000010305 21 1 -0.000018395 0.000004538 -0.000038824 22 1 0.000069416 -0.000045505 0.000010785 23 1 -0.000009423 0.000027250 -0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319808 RMS 0.000085001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398464 RMS 0.000045690 Search for a saddle point. Step number 47 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 11 24 27 28 29 32 34 36 37 38 40 41 42 43 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06787 -0.00007 0.00380 0.00643 0.01084 Eigenvalues --- 0.01285 0.01462 0.01711 0.01872 0.02344 Eigenvalues --- 0.02548 0.02796 0.03019 0.03298 0.03731 Eigenvalues --- 0.04050 0.04170 0.04394 0.04694 0.04792 Eigenvalues --- 0.05148 0.05335 0.06000 0.06270 0.06925 Eigenvalues --- 0.07170 0.07396 0.07913 0.08812 0.09962 Eigenvalues --- 0.10530 0.11293 0.12241 0.12387 0.12877 Eigenvalues --- 0.14282 0.15652 0.17219 0.24134 0.27325 Eigenvalues --- 0.29783 0.31631 0.34859 0.35189 0.36717 Eigenvalues --- 0.38168 0.39224 0.39391 0.39654 0.41113 Eigenvalues --- 0.41177 0.41449 0.42862 0.43930 0.44607 Eigenvalues --- 0.45193 0.45766 0.56293 0.65952 0.72166 Eigenvalues --- 0.78683 1.40093 1.40966 Eigenvectors required to have negative eigenvalues: R9 R6 D66 D68 D74 1 -0.50293 -0.48666 0.21457 -0.19708 -0.17023 R1 D55 D15 D9 D75 1 -0.15240 0.14135 0.13929 -0.13165 -0.13024 RFO step: Lambda0=3.220159395D-08 Lambda=-8.61793855D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.968 Iteration 1 RMS(Cart)= 0.13799078 RMS(Int)= 0.06431461 Iteration 2 RMS(Cart)= 0.05282652 RMS(Int)= 0.00959818 Iteration 3 RMS(Cart)= 0.00740845 RMS(Int)= 0.00398345 Iteration 4 RMS(Cart)= 0.00008999 RMS(Int)= 0.00398240 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00398240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64082 -0.00028 0.00000 -0.02265 -0.02005 2.62077 R2 2.63247 0.00001 0.00000 0.01227 0.01292 2.64540 R3 2.07971 0.00005 0.00000 0.00172 0.00172 2.08143 R4 2.63252 -0.00007 0.00000 0.00159 0.00335 2.63587 R5 2.08097 -0.00040 0.00000 -0.06486 -0.06486 2.01611 R6 4.08620 -0.00002 0.00000 0.04763 0.04677 4.13297 R7 2.81693 -0.00010 0.00000 -0.01158 -0.01197 2.80497 R8 2.08316 0.00000 0.00000 -0.00066 -0.00066 2.08250 R9 4.08563 -0.00005 0.00000 -0.05176 -0.05201 4.03362 R10 2.81718 -0.00015 0.00000 -0.02927 -0.02949 2.78769 R11 2.08316 0.00000 0.00000 0.00056 0.00056 2.08372 R12 2.81411 -0.00001 0.00000 -0.00136 -0.00198 2.81212 R13 2.66256 0.00000 0.00000 0.00035 0.00214 2.66471 R14 2.30655 -0.00001 0.00000 -0.00050 -0.00050 2.30605 R15 2.66169 -0.00003 0.00000 0.00532 0.00153 2.66322 R16 2.06537 -0.00001 0.00000 -0.00242 -0.00242 2.06295 R17 2.81433 0.00000 0.00000 0.00401 0.00336 2.81769 R18 2.06543 -0.00001 0.00000 -0.00068 -0.00068 2.06475 R19 2.66262 -0.00003 0.00000 -0.00317 -0.00142 2.66120 R20 2.30654 -0.00002 0.00000 0.00073 0.00073 2.30727 R21 2.87823 -0.00009 0.00000 -0.01572 -0.01664 2.86159 R22 2.12106 -0.00001 0.00000 0.00222 0.00222 2.12328 R23 2.12802 0.00001 0.00000 -0.00102 -0.00102 2.12700 R24 2.12798 -0.00001 0.00000 0.00905 0.00905 2.13702 R25 2.12102 0.00001 0.00000 -0.00489 -0.00489 2.11613 A1 2.06321 0.00000 0.00000 -0.01118 -0.01745 2.04576 A2 2.10010 0.00000 0.00000 0.00527 0.00846 2.10855 A3 2.10719 0.00001 0.00000 0.00409 0.00702 2.11421 A4 2.06319 0.00005 0.00000 0.00762 0.00257 2.06575 A5 2.09984 -0.00001 0.00000 0.01013 0.01263 2.11246 A6 2.10735 -0.00003 0.00000 -0.01747 -0.01487 2.09247 A7 1.68928 -0.00003 0.00000 -0.01682 -0.01592 1.67336 A8 2.09280 -0.00001 0.00000 0.02695 0.02046 2.11326 A9 2.09396 0.00001 0.00000 -0.00326 -0.00213 2.09183 A10 1.65495 0.00004 0.00000 -0.03196 -0.03615 1.61880 A11 1.71129 -0.00002 0.00000 0.00170 0.00450 1.71579 A12 2.02901 0.00001 0.00000 -0.00527 -0.00094 2.02807 A13 1.68906 -0.00003 0.00000 0.02432 0.02630 1.71536 A14 2.09297 -0.00001 0.00000 -0.04366 -0.05111 2.04186 A15 2.09409 0.00000 0.00000 -0.00565 -0.00546 2.08863 A16 1.65519 0.00004 0.00000 0.06279 0.05926 1.71446 A17 1.71083 -0.00001 0.00000 0.01068 0.01218 1.72301 A18 2.02888 0.00000 0.00000 0.01141 0.01367 2.04255 A19 1.90269 0.00000 0.00000 -0.00136 -0.00419 1.89850 A20 2.35209 -0.00001 0.00000 -0.00080 0.00015 2.35224 A21 2.02836 0.00001 0.00000 0.00178 0.00288 2.03124 A22 1.74609 -0.00003 0.00000 0.06232 0.06647 1.81257 A23 1.87769 -0.00003 0.00000 -0.05022 -0.05897 1.81872 A24 1.54569 0.00005 0.00000 -0.02567 -0.02067 1.52502 A25 1.86764 0.00000 0.00000 0.00304 0.00491 1.87254 A26 2.10364 0.00000 0.00000 -0.02508 -0.02495 2.07870 A27 2.20152 0.00001 0.00000 0.03091 0.02931 2.23084 A28 1.87754 -0.00001 0.00000 0.04325 0.03339 1.91093 A29 1.74786 -0.00004 0.00000 -0.11447 -0.10821 1.63965 A30 1.54627 0.00003 0.00000 0.04066 0.04338 1.58964 A31 1.86732 0.00001 0.00000 -0.00572 -0.00557 1.86175 A32 2.20189 -0.00002 0.00000 -0.00671 -0.00791 2.19399 A33 2.10250 0.00002 0.00000 0.02266 0.02402 2.12652 A34 1.90278 -0.00001 0.00000 0.00251 -0.00027 1.90251 A35 2.35205 0.00000 0.00000 -0.00666 -0.00539 2.34666 A36 2.02831 0.00001 0.00000 0.00398 0.00531 2.03363 A37 1.88430 0.00001 0.00000 0.00073 0.00054 1.88484 A38 1.98200 -0.00002 0.00000 0.00360 -0.01772 1.96428 A39 1.92149 0.00001 0.00000 -0.01477 -0.00859 1.91290 A40 1.87540 0.00000 0.00000 0.02154 0.02834 1.90374 A41 1.91893 0.00001 0.00000 -0.00145 0.00343 1.92236 A42 1.90351 0.00002 0.00000 -0.00177 0.00588 1.90939 A43 1.85780 -0.00001 0.00000 -0.00723 -0.01038 1.84743 A44 1.98183 0.00001 0.00000 -0.00030 -0.02401 1.95782 A45 1.87545 0.00000 0.00000 -0.03378 -0.02811 1.84733 A46 1.92089 0.00002 0.00000 0.04600 0.05391 1.97480 A47 1.90386 -0.00002 0.00000 -0.01489 -0.00916 1.89470 A48 1.91886 0.00000 0.00000 0.01573 0.02244 1.94131 A49 1.85831 -0.00002 0.00000 -0.01578 -0.01860 1.83971 D1 0.00151 -0.00002 0.00000 -0.09735 -0.09639 -0.09488 D2 -2.97001 -0.00004 0.00000 -0.09751 -0.09703 -3.06704 D3 2.97388 0.00001 0.00000 -0.10899 -0.10829 2.86558 D4 0.00235 -0.00002 0.00000 -0.10915 -0.10893 -0.10658 D5 1.14894 0.00005 0.00000 0.03376 0.03057 1.17951 D6 -0.58895 0.00002 0.00000 -0.04513 -0.04111 -0.63005 D7 2.95266 0.00002 0.00000 0.06004 0.05992 3.01258 D8 -1.82271 0.00002 0.00000 0.04534 0.04238 -1.78033 D9 2.72259 0.00000 0.00000 -0.03355 -0.02929 2.69330 D10 -0.01899 0.00000 0.00000 0.07162 0.07173 0.05275 D11 -1.15001 -0.00002 0.00000 0.02820 0.03144 -1.11857 D12 0.58769 0.00001 0.00000 -0.01361 -0.01683 0.57086 D13 -2.95438 0.00001 0.00000 0.03747 0.03648 -2.91790 D14 1.82076 0.00000 0.00000 0.03116 0.03484 1.85559 D15 -2.72473 0.00003 0.00000 -0.01065 -0.01343 -2.73816 D16 0.01638 0.00004 0.00000 0.04044 0.03988 0.05626 D17 -0.94556 0.00002 0.00000 0.15919 0.15884 -0.78671 D18 1.00182 -0.00001 0.00000 0.17226 0.17008 1.17190 D19 -3.05341 0.00001 0.00000 0.18488 0.18364 -2.86976 D20 -3.05615 0.00003 0.00000 0.14056 0.14649 -2.90966 D21 -1.10878 0.00001 0.00000 0.15364 0.15773 -0.95104 D22 1.11918 0.00002 0.00000 0.16626 0.17130 1.29048 D23 1.17794 0.00001 0.00000 0.15217 0.15385 1.33180 D24 3.12532 -0.00001 0.00000 0.16524 0.16509 -2.99277 D25 -0.92991 0.00001 0.00000 0.17787 0.17866 -0.75125 D26 -0.56394 0.00001 0.00000 0.27378 0.27267 -0.29128 D27 -2.72407 0.00001 0.00000 0.28442 0.28725 -2.43682 D28 1.54274 0.00001 0.00000 0.28875 0.28844 1.83118 D29 1.19330 0.00000 0.00000 0.24012 0.23541 1.42871 D30 -0.96682 0.00000 0.00000 0.25076 0.24999 -0.71683 D31 -2.98320 0.00000 0.00000 0.25509 0.25118 -2.73202 D32 2.96372 0.00000 0.00000 0.22444 0.22171 -3.09775 D33 0.80360 0.00000 0.00000 0.23507 0.23629 1.03989 D34 -1.21278 0.00001 0.00000 0.23941 0.23749 -0.97530 D35 -1.00583 0.00000 0.00000 0.16889 0.17079 -0.83505 D36 0.94187 -0.00001 0.00000 0.12927 0.12958 1.07145 D37 3.04881 0.00001 0.00000 0.15133 0.15228 -3.08210 D38 1.10495 0.00000 0.00000 0.14031 0.13654 1.24148 D39 3.05265 -0.00001 0.00000 0.10069 0.09533 -3.13521 D40 -1.12360 0.00001 0.00000 0.12274 0.11803 -1.00557 D41 -3.12931 0.00001 0.00000 0.16651 0.16676 -2.96255 D42 -1.18161 0.00000 0.00000 0.12689 0.12555 -1.05606 D43 0.92533 0.00002 0.00000 0.14894 0.14825 1.07358 D44 0.56149 -0.00003 0.00000 0.30554 0.30340 0.86489 D45 -1.54555 -0.00001 0.00000 0.34789 0.34703 -1.19852 D46 2.72094 0.00000 0.00000 0.36129 0.35762 3.07856 D47 -1.19568 -0.00001 0.00000 0.24782 0.25048 -0.94521 D48 2.98046 0.00000 0.00000 0.29016 0.29410 -3.00862 D49 0.96377 0.00001 0.00000 0.30357 0.30469 1.26846 D50 -2.96568 -0.00002 0.00000 0.20098 0.20134 -2.76434 D51 1.21047 -0.00001 0.00000 0.24332 0.24496 1.45543 D52 -0.80623 0.00000 0.00000 0.25672 0.25555 -0.55067 D53 1.94867 -0.00003 0.00000 -0.03957 -0.04551 1.90316 D54 -0.00654 0.00001 0.00000 -0.01071 -0.00957 -0.01611 D55 -2.68880 0.00000 0.00000 -0.03779 -0.03702 -2.72582 D56 -1.20376 -0.00001 0.00000 -0.08607 -0.09125 -1.29501 D57 3.12422 0.00003 0.00000 -0.05721 -0.05532 3.06891 D58 0.44196 0.00002 0.00000 -0.08429 -0.08277 0.35920 D59 0.00999 -0.00001 0.00000 0.05976 0.05815 0.06814 D60 -3.12303 -0.00003 0.00000 0.09657 0.09440 -3.02863 D61 0.00240 0.00000 0.00000 -0.20419 -0.20272 -0.20033 D62 -1.86259 0.00004 0.00000 -0.09059 -0.09170 -1.95430 D63 1.77415 0.00002 0.00000 -0.11841 -0.12095 1.65319 D64 1.86559 -0.00004 0.00000 -0.15344 -0.15091 1.71468 D65 0.00060 0.00000 0.00000 -0.03984 -0.03990 -0.03929 D66 -2.64584 -0.00002 0.00000 -0.06766 -0.06915 -2.71499 D67 -1.76854 -0.00004 0.00000 -0.14411 -0.13973 -1.90827 D68 2.64966 0.00000 0.00000 -0.03050 -0.02871 2.62094 D69 0.00321 -0.00003 0.00000 -0.05833 -0.05796 -0.05475 D70 -1.95013 0.00002 0.00000 0.07868 0.08326 -1.86687 D71 1.20170 0.00002 0.00000 0.10144 0.10534 1.30704 D72 0.00552 -0.00001 0.00000 0.07810 0.07713 0.08265 D73 -3.12584 -0.00001 0.00000 0.10086 0.09920 -3.02664 D74 2.68584 0.00000 0.00000 0.09465 0.09457 2.78041 D75 -0.44552 0.00000 0.00000 0.11741 0.11665 -0.32887 D76 -0.00962 0.00001 0.00000 -0.08469 -0.08329 -0.09290 D77 3.12388 0.00001 0.00000 -0.10277 -0.10096 3.02291 D78 0.00198 0.00001 0.00000 -0.39117 -0.38922 -0.38724 D79 2.09294 0.00001 0.00000 -0.44466 -0.44504 1.64790 D80 -2.15858 -0.00002 0.00000 -0.46336 -0.46023 -2.61881 D81 2.16350 0.00001 0.00000 -0.40905 -0.41051 1.75299 D82 -2.02872 0.00000 0.00000 -0.46254 -0.46633 -2.49505 D83 0.00294 -0.00003 0.00000 -0.48123 -0.48152 -0.47858 D84 -2.08880 0.00001 0.00000 -0.41960 -0.41768 -2.50648 D85 0.00217 0.00001 0.00000 -0.47309 -0.47351 -0.47134 D86 2.03383 -0.00002 0.00000 -0.49178 -0.48870 1.54513 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.754787 0.001800 NO RMS Displacement 0.175954 0.001200 NO Predicted change in Energy=-2.189299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374397 1.328406 0.667822 2 6 0 -0.241616 1.363184 -0.712222 3 6 0 -0.769990 0.307726 -1.455469 4 6 0 -1.135930 0.287255 1.211647 5 1 0 0.234931 1.983852 1.309923 6 1 0 0.379727 2.089019 -1.186905 7 6 0 1.896329 -0.592069 -0.657142 8 6 0 0.551518 -1.228771 -0.633232 9 6 0 0.161741 -1.333703 0.717037 10 6 0 1.295475 -0.809676 1.531465 11 8 0 2.286104 -0.304799 0.667222 12 8 0 1.537931 -0.759356 2.727044 13 8 0 2.707203 -0.328780 -1.530247 14 6 0 -1.993552 -0.405411 -1.011005 15 6 0 -2.318954 -0.147881 0.445312 16 1 0 -1.873842 -1.507911 -1.191624 17 1 0 -2.861039 -0.081490 -1.650867 18 1 0 -3.056310 0.707556 0.503528 19 1 0 -2.843142 -1.024284 0.904779 20 1 0 -0.501190 0.196743 -2.518417 21 1 0 -0.552408 -2.055604 1.120355 22 1 0 0.249897 -1.863947 -1.468286 23 1 0 -1.168124 0.148027 2.305007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386853 0.000000 3 C 2.388859 1.394843 0.000000 4 C 1.399883 2.378801 2.692182 0.000000 5 H 1.101446 2.168270 3.386246 2.183428 0.000000 6 H 2.141786 1.066878 2.137049 3.361045 2.503234 7 C 3.255756 2.897733 2.925101 3.668812 3.642109 8 C 3.014832 2.711740 2.187071 2.923935 3.767894 9 C 2.716006 3.078745 2.877880 2.134501 3.370911 10 C 2.847059 3.481106 3.799541 2.686499 2.996270 11 O 3.121798 3.327822 3.771036 3.515287 3.139793 12 O 3.500877 4.415939 4.894751 3.246746 3.351303 13 O 4.132073 3.496776 3.535761 4.761004 4.418933 14 C 2.906243 2.507285 1.484324 2.481025 4.007671 15 C 2.451578 2.817540 2.493960 1.475180 3.437174 16 H 3.708175 3.337240 2.141177 3.089150 4.785088 17 H 3.680695 3.135205 2.135921 3.362434 4.755728 18 H 2.757735 3.135346 3.037235 2.089484 3.620976 19 H 3.418480 3.883636 3.412181 2.174598 4.322911 20 H 3.383616 2.165711 1.102011 3.784768 4.288569 21 H 3.418771 3.891405 3.502504 2.416158 4.119835 22 H 3.891506 3.350760 2.399270 3.705433 4.745970 23 H 2.168795 3.382113 3.784864 1.102658 2.515752 6 7 8 9 10 6 H 0.000000 7 C 3.125534 0.000000 8 C 3.368055 1.488112 0.000000 9 C 3.922695 2.333920 1.409313 0.000000 10 C 4.078059 2.279995 2.327021 1.491057 0.000000 11 O 3.578047 1.410101 2.356627 2.360941 1.408248 12 O 4.977316 3.407220 3.533386 2.502779 1.220953 13 O 3.373541 1.220308 2.502319 3.541120 3.405631 14 C 3.447546 3.910401 2.701484 2.914300 4.176755 15 C 3.866617 4.379648 3.251337 2.762943 3.831684 16 H 4.244584 3.916456 2.504414 2.795878 4.236427 17 H 3.927968 4.886792 3.741308 4.038838 5.285273 18 H 4.070915 5.250220 4.249471 3.816828 4.721936 19 H 4.945167 5.008892 3.732427 3.026601 4.191295 20 H 2.475812 3.136027 2.587316 3.640041 4.543394 21 H 4.834275 3.361211 2.231002 1.092619 2.266279 22 H 3.965094 2.233018 1.091668 2.250460 3.347123 23 H 4.284476 4.325845 3.672327 2.546706 2.754066 11 12 13 14 15 11 O 0.000000 12 O 2.238137 0.000000 13 O 2.237581 4.435890 0.000000 14 C 4.598045 5.154577 4.729967 0.000000 15 C 4.613071 4.522805 5.403500 1.514288 0.000000 16 H 4.712529 5.249427 4.742466 1.123592 2.174251 17 H 5.649468 6.243120 5.575036 1.125559 2.166156 18 H 5.439948 5.310641 6.199058 2.159157 1.130864 19 H 5.184907 4.752331 6.100772 2.185185 1.119806 20 H 4.262492 5.708503 3.398005 2.205000 3.493812 21 H 3.365679 2.937895 4.542321 3.056587 2.686219 22 H 3.337286 4.525478 2.898092 2.714681 3.633970 23 H 3.849556 2.885168 5.473086 3.461728 2.206906 16 17 18 19 20 16 H 0.000000 17 H 1.794475 0.000000 18 H 3.029862 2.302638 0.000000 19 H 2.359733 2.724060 1.790450 0.000000 20 H 2.559374 2.529614 3.990203 4.323646 0.000000 21 H 2.718713 4.111761 3.779557 2.521420 4.279760 22 H 2.171075 3.590044 4.629436 3.987902 2.431738 23 H 3.932758 4.309011 2.669015 2.478031 4.869557 21 22 23 21 H 0.000000 22 H 2.716889 0.000000 23 H 2.576527 4.505170 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 -0.770735 -0.500965 1.476546 2 6 0 -0.914259 0.873560 1.360591 3 6 0 -1.376950 1.391694 0.151029 4 6 0 -1.213449 -1.283619 0.403638 5 1 0 -0.177410 -0.939242 2.294508 6 1 0 -0.536747 1.531261 2.111019 7 6 0 1.510674 1.096016 -0.210099 8 6 0 0.332519 0.732672 -1.043411 9 6 0 0.235018 -0.673261 -1.040488 10 6 0 1.391023 -1.180538 -0.247032 11 8 0 2.089643 -0.085509 0.297031 12 8 0 1.845753 -2.288853 -0.011267 13 8 0 2.077658 2.140265 0.067791 14 6 0 -2.343517 0.637676 -0.685884 15 6 0 -2.423753 -0.825617 -0.304568 16 1 0 -2.064354 0.740435 -1.769381 17 1 0 -3.361707 1.106701 -0.584956 18 1 0 -3.277831 -0.961361 0.424115 19 1 0 -2.683370 -1.461462 -1.189027 20 1 0 -1.302052 2.473190 -0.046926 21 1 0 -0.246454 -1.280689 -1.810573 22 1 0 -0.004713 1.425417 -1.816793 23 1 0 -1.009217 -2.367181 0.397643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2640281 0.8661186 0.6581811 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 469.9064050717 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999615 0.026420 0.000299 0.008438 Ang= 3.18 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) = -0.464655388813E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9990 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 0.000060399 -0.001417088 0.011063690 2 6 -0.009342541 -0.014041720 -0.002142900 3 6 0.004427334 -0.000242332 -0.003461353 4 6 0.007294057 0.005494269 0.011534201 5 1 -0.001527508 0.000400296 -0.000189749 6 1 0.015519195 0.017011657 -0.010394120 7 6 0.000409226 -0.002293053 0.001907294 8 6 -0.002357646 0.003672358 -0.002776898 9 6 0.002461306 0.001813331 0.000490545 10 6 -0.000099210 -0.002753589 0.000168233 11 8 0.002114552 -0.001102045 0.000280276 12 8 -0.000276444 0.001745419 -0.000439179 13 8 -0.000744886 0.001937865 0.000369462 14 6 -0.005059305 -0.005020068 -0.004629723 15 6 -0.014155452 0.000005183 -0.002600994 16 1 -0.001499620 -0.000894876 -0.000179818 17 1 0.000374619 0.001329346 0.000232304 18 1 -0.001490838 -0.000945770 -0.000462511 19 1 0.003714935 -0.002361104 0.000002433 20 1 -0.000139023 0.000451752 -0.000359258 21 1 0.000409976 0.000221362 0.000639450 22 1 -0.001292237 -0.001546213 0.000711058 23 1 0.001199109 -0.001464979 0.000237557 ------------------------------------------------------------------- Cartesian Forces: Max 0.017011657 RMS 0.004941986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025236555 RMS 0.002755939 Search for a saddle point. Step number 48 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 15 17 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06718 0.00039 0.00177 0.00555 0.01087 Eigenvalues --- 0.01305 0.01488 0.01730 0.01883 0.02283 Eigenvalues --- 0.02566 0.02751 0.03063 0.03285 0.03725 Eigenvalues --- 0.04024 0.04166 0.04369 0.04703 0.04775 Eigenvalues --- 0.05108 0.05289 0.06002 0.06211 0.06910 Eigenvalues --- 0.07170 0.07398 0.07681 0.08755 0.09515 Eigenvalues --- 0.10542 0.11197 0.12137 0.12374 0.12909 Eigenvalues --- 0.14235 0.15849 0.16952 0.24247 0.27983 Eigenvalues --- 0.29493 0.31743 0.34772 0.35189 0.36567 Eigenvalues --- 0.38031 0.39203 0.39381 0.39606 0.41084 Eigenvalues --- 0.41135 0.41426 0.42795 0.43865 0.44723 Eigenvalues --- 0.45213 0.45647 0.56166 0.65801 0.72152 Eigenvalues --- 0.78565 1.40082 1.40963 Eigenvectors required to have negative eigenvalues: R9 R6 D66 D68 D74 1 -0.50505 -0.48745 0.21120 -0.20156 -0.17714 R1 D55 D15 D75 D9 1 -0.14989 0.14152 0.13999 -0.13862 -0.12633 RFO step: Lambda0=2.490171825D-05 Lambda=-5.89497404D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03958934 RMS(Int)= 0.00122010 Iteration 2 RMS(Cart)= 0.00134881 RMS(Int)= 0.00020254 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00020254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62077 0.01303 0.00000 0.02360 0.02354 2.64431 R2 2.64540 0.00111 0.00000 -0.00145 -0.00153 2.64387 R3 2.08143 -0.00072 0.00000 -0.00366 -0.00366 2.07777 R4 2.63587 0.00326 0.00000 -0.00112 -0.00111 2.63476 R5 2.01611 0.02524 0.00000 0.08269 0.08269 2.09880 R6 4.13297 0.00003 0.00000 -0.03456 -0.03460 4.09836 R7 2.80497 0.00829 0.00000 0.01755 0.01748 2.82245 R8 2.08250 0.00027 0.00000 0.00061 0.00061 2.08311 R9 4.03362 0.00055 0.00000 -0.00613 -0.00603 4.02760 R10 2.78769 0.01398 0.00000 0.04211 0.04215 2.82984 R11 2.08372 0.00039 0.00000 -0.00141 -0.00141 2.08231 R12 2.81212 0.00064 0.00000 0.00233 0.00233 2.81446 R13 2.66471 0.00004 0.00000 -0.00203 -0.00197 2.66273 R14 2.30605 -0.00034 0.00000 0.00040 0.00040 2.30645 R15 2.66322 0.00216 0.00000 0.00467 0.00474 2.66796 R16 2.06295 0.00071 0.00000 0.00239 0.00239 2.06534 R17 2.81769 -0.00022 0.00000 -0.00552 -0.00555 2.81214 R18 2.06475 -0.00018 0.00000 0.00016 0.00016 2.06491 R19 2.66120 -0.00010 0.00000 0.00026 0.00029 2.66150 R20 2.30727 -0.00041 0.00000 -0.00047 -0.00047 2.30680 R21 2.86159 0.00548 0.00000 0.02483 0.02478 2.88637 R22 2.12328 0.00075 0.00000 0.00011 0.00011 2.12340 R23 2.12700 -0.00004 0.00000 -0.00213 -0.00213 2.12487 R24 2.13702 0.00023 0.00000 -0.00729 -0.00729 2.12973 R25 2.11613 0.00011 0.00000 0.00012 0.00012 2.11625 A1 2.04576 0.00087 0.00000 0.01065 0.01020 2.05596 A2 2.10855 -0.00024 0.00000 -0.00530 -0.00508 2.10348 A3 2.11421 -0.00069 0.00000 -0.00363 -0.00345 2.11075 A4 2.06575 -0.00155 0.00000 -0.00128 -0.00162 2.06413 A5 2.11246 -0.00012 0.00000 -0.01201 -0.01188 2.10058 A6 2.09247 0.00165 0.00000 0.01470 0.01488 2.10735 A7 1.67336 -0.00102 0.00000 -0.00671 -0.00661 1.66675 A8 2.11326 0.00153 0.00000 0.00383 0.00356 2.11682 A9 2.09183 -0.00058 0.00000 0.00190 0.00191 2.09374 A10 1.61880 -0.00037 0.00000 0.01107 0.01077 1.62957 A11 1.71579 0.00108 0.00000 0.00371 0.00391 1.71971 A12 2.02807 -0.00082 0.00000 -0.00831 -0.00808 2.01999 A13 1.71536 -0.00072 0.00000 0.00312 0.00325 1.71861 A14 2.04186 -0.00010 0.00000 0.00904 0.00870 2.05056 A15 2.08863 0.00016 0.00000 0.00940 0.00932 2.09795 A16 1.71446 -0.00089 0.00000 -0.02457 -0.02477 1.68969 A17 1.72301 0.00018 0.00000 -0.01572 -0.01571 1.70730 A18 2.04255 0.00063 0.00000 -0.00035 -0.00066 2.04188 A19 1.89850 0.00133 0.00000 0.00698 0.00694 1.90544 A20 2.35224 -0.00003 0.00000 -0.00136 -0.00139 2.35085 A21 2.03124 -0.00129 0.00000 -0.00491 -0.00494 2.02630 A22 1.81257 0.00049 0.00000 0.00608 0.00613 1.81870 A23 1.81872 0.00227 0.00000 0.02339 0.02330 1.84202 A24 1.52502 -0.00148 0.00000 -0.01618 -0.01602 1.50900 A25 1.87254 -0.00174 0.00000 -0.01049 -0.01050 1.86204 A26 2.07870 0.00141 0.00000 0.01494 0.01491 2.09360 A27 2.23084 -0.00013 0.00000 -0.00953 -0.00953 2.22131 A28 1.91093 0.00060 0.00000 -0.00909 -0.00928 1.90165 A29 1.63965 0.00024 0.00000 0.02177 0.02192 1.66157 A30 1.58964 -0.00070 0.00000 -0.01670 -0.01669 1.57296 A31 1.86175 0.00060 0.00000 0.00757 0.00762 1.86937 A32 2.19399 -0.00013 0.00000 0.00423 0.00405 2.19803 A33 2.12652 -0.00052 0.00000 -0.00893 -0.00881 2.11771 A34 1.90251 0.00031 0.00000 -0.00104 -0.00114 1.90136 A35 2.34666 0.00057 0.00000 0.00561 0.00563 2.35229 A36 2.03363 -0.00087 0.00000 -0.00424 -0.00422 2.02940 A37 1.88484 -0.00048 0.00000 -0.00180 -0.00178 1.88306 A38 1.96428 0.00028 0.00000 0.00861 0.00751 1.97179 A39 1.91290 -0.00002 0.00000 -0.00427 -0.00391 1.90899 A40 1.90374 0.00025 0.00000 -0.00512 -0.00480 1.89894 A41 1.92236 -0.00061 0.00000 -0.00514 -0.00490 1.91746 A42 1.90939 0.00002 0.00000 -0.00246 -0.00202 1.90737 A43 1.84743 0.00008 0.00000 0.00834 0.00816 1.85559 A44 1.95782 -0.00059 0.00000 0.00582 0.00446 1.96228 A45 1.84733 0.00096 0.00000 0.01391 0.01424 1.86157 A46 1.97480 -0.00063 0.00000 -0.03166 -0.03142 1.94338 A47 1.89470 0.00004 0.00000 0.00425 0.00446 1.89915 A48 1.94131 -0.00025 0.00000 -0.01101 -0.01100 1.93030 A49 1.83971 0.00065 0.00000 0.02281 0.02286 1.86257 D1 -0.09488 0.00097 0.00000 0.03804 0.03817 -0.05670 D2 -3.06704 0.00094 0.00000 0.02714 0.02727 -3.03977 D3 2.86558 0.00056 0.00000 0.04823 0.04836 2.91394 D4 -0.10658 0.00053 0.00000 0.03733 0.03745 -0.06913 D5 1.17951 -0.00128 0.00000 -0.02679 -0.02680 1.15271 D6 -0.63005 0.00018 0.00000 -0.00262 -0.00233 -0.63238 D7 3.01258 -0.00147 0.00000 -0.04067 -0.04067 2.97192 D8 -1.78033 -0.00092 0.00000 -0.03684 -0.03686 -1.81719 D9 2.69330 0.00054 0.00000 -0.01268 -0.01239 2.68091 D10 0.05275 -0.00111 0.00000 -0.05072 -0.05072 0.00203 D11 -1.11857 0.00054 0.00000 -0.01465 -0.01450 -1.13307 D12 0.57086 -0.00026 0.00000 -0.00506 -0.00526 0.56561 D13 -2.91790 0.00003 0.00000 -0.01536 -0.01550 -2.93340 D14 1.85559 0.00039 0.00000 -0.00652 -0.00624 1.84936 D15 -2.73816 -0.00041 0.00000 0.00306 0.00301 -2.73515 D16 0.05626 -0.00011 0.00000 -0.00723 -0.00724 0.04902 D17 -0.78671 0.00106 0.00000 -0.01175 -0.01185 -0.79856 D18 1.17190 0.00018 0.00000 -0.01232 -0.01222 1.15968 D19 -2.86976 -0.00006 0.00000 -0.02355 -0.02364 -2.89340 D20 -2.90966 -0.00031 0.00000 -0.01649 -0.01625 -2.92591 D21 -0.95104 -0.00120 0.00000 -0.01706 -0.01662 -0.96766 D22 1.29048 -0.00143 0.00000 -0.02830 -0.02804 1.26244 D23 1.33180 0.00045 0.00000 -0.01058 -0.01061 1.32119 D24 -2.99277 -0.00043 0.00000 -0.01116 -0.01098 -3.00375 D25 -0.75125 -0.00067 0.00000 -0.02239 -0.02240 -0.77365 D26 -0.29128 -0.00012 0.00000 -0.05908 -0.05921 -0.35049 D27 -2.43682 0.00048 0.00000 -0.05534 -0.05526 -2.49208 D28 1.83118 0.00026 0.00000 -0.06010 -0.06019 1.77099 D29 1.42871 -0.00133 0.00000 -0.05962 -0.05980 1.36891 D30 -0.71683 -0.00073 0.00000 -0.05588 -0.05585 -0.77268 D31 -2.73202 -0.00095 0.00000 -0.06063 -0.06078 -2.79280 D32 -3.09775 -0.00043 0.00000 -0.05098 -0.05116 3.13428 D33 1.03989 0.00017 0.00000 -0.04724 -0.04721 0.99268 D34 -0.97530 -0.00005 0.00000 -0.05199 -0.05214 -1.02743 D35 -0.83505 -0.00062 0.00000 -0.00640 -0.00633 -0.84137 D36 1.07145 0.00024 0.00000 0.00866 0.00870 1.08014 D37 -3.08210 -0.00033 0.00000 -0.00044 -0.00048 -3.08258 D38 1.24148 -0.00112 0.00000 -0.00229 -0.00254 1.23895 D39 -3.13521 -0.00026 0.00000 0.01277 0.01249 -3.12272 D40 -1.00557 -0.00083 0.00000 0.00367 0.00331 -1.00226 D41 -2.96255 -0.00064 0.00000 -0.01289 -0.01276 -2.97531 D42 -1.05606 0.00022 0.00000 0.00217 0.00226 -1.05380 D43 1.07358 -0.00035 0.00000 -0.00694 -0.00692 1.06666 D44 0.86489 -0.00060 0.00000 -0.06810 -0.06820 0.79670 D45 -1.19852 -0.00092 0.00000 -0.08493 -0.08503 -1.28356 D46 3.07856 -0.00196 0.00000 -0.10453 -0.10458 2.97398 D47 -0.94521 0.00075 0.00000 -0.06042 -0.06031 -1.00552 D48 -3.00862 0.00043 0.00000 -0.07725 -0.07715 -3.08577 D49 1.26846 -0.00061 0.00000 -0.09686 -0.09670 1.17177 D50 -2.76434 0.00087 0.00000 -0.02831 -0.02830 -2.79264 D51 1.45543 0.00055 0.00000 -0.04514 -0.04514 1.41029 D52 -0.55067 -0.00049 0.00000 -0.06475 -0.06469 -0.61536 D53 1.90316 0.00197 0.00000 0.02867 0.02858 1.93174 D54 -0.01611 -0.00011 0.00000 0.00403 0.00408 -0.01203 D55 -2.72582 0.00091 0.00000 0.01746 0.01758 -2.70824 D56 -1.29501 0.00212 0.00000 0.04528 0.04517 -1.24984 D57 3.06891 0.00004 0.00000 0.02064 0.02067 3.08957 D58 0.35920 0.00107 0.00000 0.03407 0.03417 0.39336 D59 0.06814 0.00001 0.00000 -0.01025 -0.01027 0.05787 D60 -3.02863 -0.00014 0.00000 -0.02345 -0.02344 -3.05208 D61 -0.20033 0.00005 0.00000 0.01486 0.01498 -0.18535 D62 -1.95430 -0.00068 0.00000 -0.00938 -0.00933 -1.96363 D63 1.65319 -0.00047 0.00000 -0.01315 -0.01320 1.63999 D64 1.71468 0.00089 0.00000 0.02750 0.02753 1.74221 D65 -0.03929 0.00015 0.00000 0.00326 0.00322 -0.03607 D66 -2.71499 0.00037 0.00000 -0.00051 -0.00065 -2.71563 D67 -1.90827 0.00019 0.00000 0.02048 0.02067 -1.88760 D68 2.62094 -0.00055 0.00000 -0.00376 -0.00363 2.61731 D69 -0.05475 -0.00033 0.00000 -0.00753 -0.00750 -0.06225 D70 -1.86687 -0.00096 0.00000 -0.00905 -0.00915 -1.87601 D71 1.30704 -0.00133 0.00000 -0.02268 -0.02278 1.28426 D72 0.08265 -0.00012 0.00000 -0.00963 -0.00960 0.07305 D73 -3.02664 -0.00049 0.00000 -0.02326 -0.02323 -3.04986 D74 2.78041 -0.00022 0.00000 -0.00198 -0.00203 2.77838 D75 -0.32887 -0.00059 0.00000 -0.01561 -0.01566 -0.34453 D76 -0.09290 0.00011 0.00000 0.01263 0.01257 -0.08033 D77 3.02291 0.00043 0.00000 0.02369 0.02356 3.04647 D78 -0.38724 0.00053 0.00000 0.08893 0.08894 -0.29830 D79 1.64790 0.00139 0.00000 0.11200 0.11196 1.75986 D80 -2.61881 0.00206 0.00000 0.13594 0.13606 -2.48275 D81 1.75299 0.00026 0.00000 0.08572 0.08558 1.83857 D82 -2.49505 0.00111 0.00000 0.10878 0.10860 -2.38645 D83 -0.47858 0.00179 0.00000 0.13273 0.13270 -0.34588 D84 -2.50648 0.00001 0.00000 0.09143 0.09147 -2.41501 D85 -0.47134 0.00087 0.00000 0.11450 0.11449 -0.35685 D86 1.54513 0.00154 0.00000 0.13845 0.13859 1.68372 Item Value Threshold Converged? Maximum Force 0.025237 0.000450 NO RMS Force 0.002756 0.000300 NO Maximum Displacement 0.184369 0.001800 NO RMS Displacement 0.039512 0.001200 NO Predicted change in Energy=-3.631358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382513 1.344044 0.662661 2 6 0 -0.219663 1.359575 -0.727053 3 6 0 -0.756624 0.306613 -1.466575 4 6 0 -1.136261 0.305298 1.219688 5 1 0 0.197192 2.026745 1.300455 6 1 0 0.448537 2.106618 -1.205534 7 6 0 1.889430 -0.609546 -0.650578 8 6 0 0.531074 -1.219549 -0.620298 9 6 0 0.160348 -1.316365 0.738536 10 6 0 1.307896 -0.814572 1.542173 11 8 0 2.303976 -0.337294 0.668314 12 8 0 1.559079 -0.749531 2.734985 13 8 0 2.691471 -0.343403 -1.531240 14 6 0 -2.007971 -0.385292 -1.035105 15 6 0 -2.322581 -0.180046 0.445383 16 1 0 -1.922990 -1.483187 -1.258708 17 1 0 -2.865461 -0.002385 -1.653525 18 1 0 -3.117584 0.612971 0.541465 19 1 0 -2.745579 -1.115980 0.891717 20 1 0 -0.482283 0.182479 -2.526984 21 1 0 -0.561829 -2.021231 1.157611 22 1 0 0.201262 -1.858378 -1.443477 23 1 0 -1.158565 0.160501 2.311817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399309 0.000000 3 C 2.397888 1.394256 0.000000 4 C 1.399074 2.396132 2.712957 0.000000 5 H 1.099509 2.174781 3.394860 2.178990 0.000000 6 H 2.182273 1.110635 2.181874 3.411457 2.519828 7 C 3.271519 2.886444 2.916642 3.672825 3.690559 8 C 3.008759 2.688286 2.168760 2.913883 3.786712 9 C 2.716290 3.074575 2.887457 2.131313 3.390205 10 C 2.879349 3.494244 3.817311 2.707768 3.060257 11 O 3.169251 3.345917 3.786771 3.542904 3.229058 12 O 3.528082 4.426957 4.912334 3.267054 3.408858 13 O 4.136431 3.467211 3.509425 4.758146 4.456178 14 C 2.918068 2.517439 1.493576 2.514137 4.016902 15 C 2.476676 2.857850 2.518857 1.497486 3.456925 16 H 3.749395 3.356378 2.146393 3.155958 4.833643 17 H 3.652755 3.116654 2.139538 3.367515 4.714150 18 H 2.833685 3.250308 3.114516 2.116670 3.682739 19 H 3.418810 3.889606 3.397241 2.171981 4.324776 20 H 3.396030 2.166628 1.102334 3.805302 4.302591 21 H 3.406202 3.885728 3.513283 2.397200 4.120998 22 H 3.877128 3.323501 2.367544 3.682786 4.756402 23 H 2.173188 3.399124 3.802519 1.101912 2.518689 6 7 8 9 10 6 H 0.000000 7 C 3.124371 0.000000 8 C 3.378269 1.489346 0.000000 9 C 3.947059 2.327865 1.411822 0.000000 10 C 4.101432 2.277801 2.333182 1.488118 0.000000 11 O 3.595367 1.409058 2.362642 2.357679 1.408404 12 O 4.991851 3.404521 3.540570 2.502710 1.220706 13 O 3.337581 1.220519 2.502951 3.536258 3.403256 14 C 3.503298 3.922740 2.704589 2.952000 4.221566 15 C 3.953917 4.373402 3.218632 2.746288 3.845249 16 H 4.302752 3.958234 2.549412 2.890867 4.327887 17 H 3.953628 4.897299 3.753065 4.074803 5.318745 18 H 4.242665 5.290152 4.245059 3.808676 4.756487 19 H 4.998597 4.911055 3.610176 2.916853 4.116382 20 H 2.512960 3.126216 2.574495 3.650086 4.555973 21 H 4.862554 3.357242 2.235641 1.092703 2.258270 22 H 3.979819 2.244590 1.092933 2.248696 3.350862 23 H 4.329192 4.319610 3.654684 2.529008 2.761621 11 12 13 14 15 11 O 0.000000 12 O 2.235160 0.000000 13 O 2.233434 4.432599 0.000000 14 C 4.636467 5.202892 4.725745 0.000000 15 C 4.634594 4.542452 5.392073 1.527400 0.000000 16 H 4.784739 5.349078 4.760949 1.123652 2.182149 17 H 5.676811 6.276448 5.568729 1.124433 2.175246 18 H 5.505671 5.342201 6.241465 2.171023 1.127004 19 H 5.114124 4.697020 6.002425 2.188746 1.119871 20 H 4.271221 5.720500 3.367607 2.208119 3.514696 21 H 3.359746 2.933185 4.541915 3.094451 2.645275 22 H 3.345858 4.531308 2.916160 2.686534 3.571327 23 H 3.864983 2.897036 5.463130 3.495893 2.225867 16 17 18 19 20 16 H 0.000000 17 H 1.799141 0.000000 18 H 3.010242 2.293514 0.000000 19 H 2.331484 2.780776 1.802869 0.000000 20 H 2.541378 2.544925 4.067617 4.300699 0.000000 21 H 2.825040 4.157517 3.721632 2.378854 4.294055 22 H 2.165030 3.590769 4.589369 3.832513 2.409630 23 H 4.004336 4.320181 2.678923 2.482882 4.885881 21 22 23 21 H 0.000000 22 H 2.715601 0.000000 23 H 2.539339 4.475181 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 -0.776377 -0.508683 1.490884 2 6 0 -0.910856 0.878037 1.360539 3 6 0 -1.389437 1.384376 0.152843 4 6 0 -1.197043 -1.308266 0.422655 5 1 0 -0.210651 -0.938388 2.330067 6 1 0 -0.503234 1.557103 2.139142 7 6 0 1.489600 1.110744 -0.225403 8 6 0 0.300724 0.722730 -1.034212 9 6 0 0.243711 -0.687870 -1.020200 10 6 0 1.422507 -1.165957 -0.247951 11 8 0 2.112250 -0.052362 0.269507 12 8 0 1.899548 -2.261308 0.002567 13 8 0 2.029694 2.169085 0.053668 14 6 0 -2.377389 0.624138 -0.669810 15 6 0 -2.410011 -0.865981 -0.335999 16 1 0 -2.142952 0.766216 -1.759511 17 1 0 -3.399393 1.063711 -0.506610 18 1 0 -3.298145 -1.070565 0.326951 19 1 0 -2.554331 -1.474735 -1.264816 20 1 0 -1.323117 2.464694 -0.056089 21 1 0 -0.235769 -1.317845 -1.773347 22 1 0 -0.071182 1.392463 -1.813728 23 1 0 -0.965728 -2.385572 0.411913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592703 0.8621461 0.6544302 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 469.1348840265 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.001624 -0.001172 -0.007696 Ang= 0.91 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) = -0.494104766119E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9990 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 -0.000258660 -0.001449879 -0.004053173 2 6 0.001897873 0.004126092 0.002008644 3 6 0.000779970 -0.001431413 0.000984937 4 6 -0.003389537 0.000429731 -0.003397073 5 1 -0.000151899 0.000523962 0.000070346 6 1 -0.003453796 -0.005234879 0.003002083 7 6 0.000863718 -0.001234995 -0.000656872 8 6 -0.001672344 0.002518438 -0.000038359 9 6 -0.001040350 0.001633395 -0.000166446 10 6 0.000710457 -0.000896383 -0.000305811 11 8 0.001154628 -0.001561975 -0.000118286 12 8 -0.000499010 0.000963948 0.000384534 13 8 -0.000486909 0.001254027 -0.000285525 14 6 0.000465287 0.000682938 0.003613682 15 6 0.003670197 0.002062074 -0.002028413 16 1 -0.001323834 0.000093625 -0.000017483 17 1 0.000496810 0.001073702 0.000414795 18 1 -0.000450631 -0.000906292 0.000067429 19 1 0.001718162 -0.000638745 -0.000443811 20 1 -0.000141643 0.000692385 -0.000126707 21 1 0.000793327 -0.000956640 -0.000009919 22 1 0.000582398 -0.001671289 0.001212781 23 1 -0.000264215 -0.000071827 -0.000111354 ------------------------------------------------------------------- Cartesian Forces: Max 0.005234879 RMS 0.001672555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006892410 RMS 0.000934992 Search for a saddle point. Step number 49 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 18 26 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06740 -0.00216 0.00308 0.00813 0.01082 Eigenvalues --- 0.01317 0.01457 0.01698 0.01876 0.02289 Eigenvalues --- 0.02567 0.02753 0.03078 0.03295 0.03722 Eigenvalues --- 0.04022 0.04215 0.04380 0.04714 0.04781 Eigenvalues --- 0.05111 0.05308 0.06000 0.06234 0.06915 Eigenvalues --- 0.07154 0.07399 0.07693 0.08780 0.09555 Eigenvalues --- 0.10553 0.11256 0.12252 0.12387 0.12878 Eigenvalues --- 0.14254 0.15775 0.17037 0.24492 0.29200 Eigenvalues --- 0.29687 0.32238 0.34870 0.35229 0.36564 Eigenvalues --- 0.38101 0.39209 0.39382 0.39641 0.41102 Eigenvalues --- 0.41148 0.41451 0.42800 0.43891 0.45077 Eigenvalues --- 0.45229 0.45715 0.56222 0.65975 0.72237 Eigenvalues --- 0.78697 1.40084 1.40966 Eigenvectors required to have negative eigenvalues: R9 R6 D66 D68 D74 1 -0.50303 -0.48907 0.21105 -0.20008 -0.17577 R1 D55 D15 D75 D9 1 -0.14954 0.14309 0.14051 -0.13811 -0.12892 RFO step: Lambda0=2.661226644D-05 Lambda=-4.95387121D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06798015 RMS(Int)= 0.00955509 Iteration 2 RMS(Cart)= 0.00823275 RMS(Int)= 0.00093061 Iteration 3 RMS(Cart)= 0.00010362 RMS(Int)= 0.00092462 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00092462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64431 -0.00478 0.00000 -0.01832 -0.01786 2.62645 R2 2.64387 -0.00155 0.00000 -0.02459 -0.02444 2.61943 R3 2.07777 0.00029 0.00000 0.00397 0.00397 2.08174 R4 2.63476 -0.00102 0.00000 -0.00566 -0.00539 2.62938 R5 2.09880 -0.00689 0.00000 -0.06515 -0.06515 2.03364 R6 4.09836 -0.00047 0.00000 -0.02523 -0.02510 4.07327 R7 2.82245 -0.00146 0.00000 -0.00822 -0.00800 2.81445 R8 2.08311 0.00001 0.00000 -0.00011 -0.00011 2.08300 R9 4.02760 0.00026 0.00000 0.15034 0.14990 4.17750 R10 2.82984 -0.00429 0.00000 -0.04285 -0.04305 2.78679 R11 2.08231 -0.00010 0.00000 0.00050 0.00050 2.08282 R12 2.81446 0.00031 0.00000 0.00667 0.00677 2.82122 R13 2.66273 0.00011 0.00000 -0.00176 -0.00140 2.66133 R14 2.30645 0.00016 0.00000 -0.00037 -0.00037 2.30608 R15 2.66796 -0.00117 0.00000 -0.01469 -0.01549 2.65247 R16 2.06534 -0.00011 0.00000 0.00175 0.00175 2.06710 R17 2.81214 0.00046 0.00000 -0.00143 -0.00170 2.81043 R18 2.06491 0.00009 0.00000 -0.00103 -0.00103 2.06388 R19 2.66150 0.00055 0.00000 0.00684 0.00695 2.66845 R20 2.30680 0.00032 0.00000 -0.00004 -0.00004 2.30676 R21 2.88637 -0.00459 0.00000 -0.03604 -0.03596 2.85041 R22 2.12340 -0.00019 0.00000 -0.00162 -0.00162 2.12177 R23 2.12487 -0.00024 0.00000 0.00387 0.00387 2.12874 R24 2.12973 -0.00031 0.00000 -0.00226 -0.00226 2.12747 R25 2.11625 -0.00029 0.00000 0.00531 0.00531 2.12156 A1 2.05596 0.00000 0.00000 0.00668 0.00555 2.06150 A2 2.10348 -0.00009 0.00000 -0.00478 -0.00431 2.09917 A3 2.11075 0.00011 0.00000 0.00187 0.00226 2.11301 A4 2.06413 0.00030 0.00000 0.00636 0.00544 2.06957 A5 2.10058 0.00003 0.00000 0.00398 0.00440 2.10498 A6 2.10735 -0.00032 0.00000 -0.01237 -0.01193 2.09542 A7 1.66675 0.00019 0.00000 -0.00564 -0.00453 1.66222 A8 2.11682 -0.00081 0.00000 -0.01756 -0.01922 2.09760 A9 2.09374 0.00034 0.00000 0.00327 0.00329 2.09703 A10 1.62957 0.00039 0.00000 0.03790 0.03721 1.66678 A11 1.71971 -0.00020 0.00000 0.01246 0.01221 1.73192 A12 2.01999 0.00033 0.00000 -0.00098 -0.00051 2.01948 A13 1.71861 0.00009 0.00000 -0.02693 -0.02540 1.69322 A14 2.05056 -0.00002 0.00000 0.04098 0.03732 2.08788 A15 2.09795 0.00003 0.00000 -0.00275 -0.00389 2.09406 A16 1.68969 0.00025 0.00000 -0.05573 -0.05527 1.63442 A17 1.70730 -0.00032 0.00000 -0.01332 -0.01358 1.69372 A18 2.04188 -0.00002 0.00000 0.00501 0.00444 2.04632 A19 1.90544 -0.00030 0.00000 -0.00494 -0.00645 1.89899 A20 2.35085 0.00008 0.00000 0.00054 0.00095 2.35180 A21 2.02630 0.00023 0.00000 0.00568 0.00609 2.03239 A22 1.81870 0.00009 0.00000 -0.00499 -0.00425 1.81445 A23 1.84202 -0.00061 0.00000 0.01712 0.01673 1.85875 A24 1.50900 0.00082 0.00000 0.04138 0.04195 1.55096 A25 1.86204 0.00063 0.00000 0.00748 0.00686 1.86891 A26 2.09360 -0.00034 0.00000 -0.00404 -0.00448 2.08912 A27 2.22131 -0.00051 0.00000 -0.03236 -0.03334 2.18797 A28 1.90165 -0.00039 0.00000 -0.02018 -0.02100 1.88065 A29 1.66157 0.00074 0.00000 0.03487 0.03539 1.69696 A30 1.57296 0.00016 0.00000 -0.00658 -0.00674 1.56622 A31 1.86937 -0.00017 0.00000 0.00087 0.00082 1.87018 A32 2.19803 -0.00006 0.00000 -0.01162 -0.01198 2.18605 A33 2.11771 0.00001 0.00000 0.00941 0.00982 2.12753 A34 1.90136 0.00002 0.00000 0.00192 0.00002 1.90139 A35 2.35229 -0.00014 0.00000 0.00021 0.00110 2.35338 A36 2.02940 0.00013 0.00000 -0.00188 -0.00099 2.02841 A37 1.88306 -0.00015 0.00000 0.00306 0.00117 1.88423 A38 1.97179 -0.00014 0.00000 0.01940 0.01459 1.98638 A39 1.90899 0.00039 0.00000 0.01793 0.01902 1.92801 A40 1.89894 0.00003 0.00000 -0.03172 -0.02992 1.86902 A41 1.91746 -0.00013 0.00000 -0.00595 -0.00455 1.91290 A42 1.90737 -0.00018 0.00000 -0.00233 -0.00121 1.90616 A43 1.85559 0.00003 0.00000 0.00128 0.00070 1.85628 A44 1.96228 0.00081 0.00000 0.02899 0.02361 1.98589 A45 1.86157 -0.00019 0.00000 0.01749 0.01831 1.87988 A46 1.94338 -0.00024 0.00000 -0.02931 -0.02728 1.91610 A47 1.89915 -0.00026 0.00000 0.00335 0.00412 1.90328 A48 1.93030 -0.00051 0.00000 -0.03090 -0.02923 1.90107 A49 1.86257 0.00037 0.00000 0.01236 0.01181 1.87438 D1 -0.05670 0.00016 0.00000 0.03490 0.03507 -0.02163 D2 -3.03977 0.00009 0.00000 0.05036 0.05039 -2.98938 D3 2.91394 0.00033 0.00000 0.05964 0.05992 2.97386 D4 -0.06913 0.00026 0.00000 0.07510 0.07524 0.00611 D5 1.15271 0.00030 0.00000 -0.02266 -0.02297 1.12974 D6 -0.63238 -0.00003 0.00000 0.04622 0.04717 -0.58522 D7 2.97192 -0.00002 0.00000 -0.05660 -0.05612 2.91580 D8 -1.81719 0.00014 0.00000 -0.04682 -0.04735 -1.86453 D9 2.68091 -0.00019 0.00000 0.02205 0.02278 2.70369 D10 0.00203 -0.00017 0.00000 -0.08076 -0.08050 -0.07848 D11 -1.13307 -0.00069 0.00000 -0.05139 -0.05126 -1.18433 D12 0.56561 -0.00025 0.00000 -0.01315 -0.01373 0.55187 D13 -2.93340 -0.00065 0.00000 -0.06336 -0.06363 -2.99703 D14 1.84936 -0.00058 0.00000 -0.06536 -0.06495 1.78440 D15 -2.73515 -0.00015 0.00000 -0.02712 -0.02743 -2.76258 D16 0.04902 -0.00054 0.00000 -0.07733 -0.07733 -0.02830 D17 -0.79856 -0.00088 0.00000 -0.03238 -0.03231 -0.83087 D18 1.15968 -0.00038 0.00000 -0.01949 -0.01990 1.13978 D19 -2.89340 -0.00075 0.00000 -0.03844 -0.03843 -2.93183 D20 -2.92591 -0.00014 0.00000 -0.01954 -0.01798 -2.94389 D21 -0.96766 0.00036 0.00000 -0.00665 -0.00558 -0.97324 D22 1.26244 -0.00001 0.00000 -0.02561 -0.02410 1.23834 D23 1.32119 -0.00053 0.00000 -0.02778 -0.02748 1.29371 D24 -3.00375 -0.00003 0.00000 -0.01489 -0.01508 -3.01883 D25 -0.77365 -0.00040 0.00000 -0.03385 -0.03360 -0.80725 D26 -0.35049 -0.00017 0.00000 -0.10686 -0.10624 -0.45673 D27 -2.49208 -0.00020 0.00000 -0.12568 -0.12512 -2.61721 D28 1.77099 -0.00047 0.00000 -0.11943 -0.11942 1.65157 D29 1.36891 0.00017 0.00000 -0.09254 -0.09203 1.27688 D30 -0.77268 0.00015 0.00000 -0.11136 -0.11090 -0.88359 D31 -2.79280 -0.00012 0.00000 -0.10511 -0.10520 -2.89800 D32 3.13428 0.00019 0.00000 -0.05966 -0.05943 3.07485 D33 0.99268 0.00017 0.00000 -0.07848 -0.07831 0.91438 D34 -1.02743 -0.00010 0.00000 -0.07223 -0.07260 -1.10004 D35 -0.84137 -0.00030 0.00000 -0.03079 -0.03078 -0.87215 D36 1.08014 -0.00028 0.00000 -0.02043 -0.02097 1.05917 D37 -3.08258 -0.00020 0.00000 -0.00964 -0.00959 -3.09217 D38 1.23895 -0.00025 0.00000 -0.00754 -0.00870 1.23025 D39 -3.12272 -0.00022 0.00000 0.00282 0.00111 -3.12161 D40 -1.00226 -0.00015 0.00000 0.01361 0.01250 -0.98976 D41 -2.97531 -0.00028 0.00000 -0.01751 -0.01743 -2.99274 D42 -1.05380 -0.00025 0.00000 -0.00715 -0.00762 -1.06141 D43 1.06666 -0.00018 0.00000 0.00363 0.00377 1.07043 D44 0.79670 -0.00013 0.00000 -0.16252 -0.16318 0.63352 D45 -1.28356 -0.00016 0.00000 -0.19442 -0.19489 -1.47845 D46 2.97398 -0.00037 0.00000 -0.20399 -0.20497 2.76901 D47 -1.00552 -0.00037 0.00000 -0.11014 -0.10970 -1.11521 D48 -3.08577 -0.00040 0.00000 -0.14205 -0.14141 3.05600 D49 1.17177 -0.00061 0.00000 -0.15161 -0.15149 1.02028 D50 -2.79264 -0.00013 0.00000 -0.06552 -0.06521 -2.85785 D51 1.41029 -0.00016 0.00000 -0.09743 -0.09693 1.31336 D52 -0.61536 -0.00038 0.00000 -0.10699 -0.10700 -0.72236 D53 1.93174 -0.00001 0.00000 0.07659 0.07630 2.00804 D54 -0.01203 0.00039 0.00000 0.05671 0.05674 0.04471 D55 -2.70824 0.00092 0.00000 0.12172 0.12241 -2.58583 D56 -1.24984 0.00013 0.00000 0.11970 0.11932 -1.13052 D57 3.08957 0.00053 0.00000 0.09982 0.09977 -3.09384 D58 0.39336 0.00106 0.00000 0.16482 0.16544 0.55880 D59 0.05787 -0.00053 0.00000 -0.09929 -0.09903 -0.04116 D60 -3.05208 -0.00064 0.00000 -0.13333 -0.13309 3.09802 D61 -0.18535 0.00042 0.00000 0.03351 0.03298 -0.15237 D62 -1.96363 -0.00020 0.00000 0.00170 0.00110 -1.96253 D63 1.63999 0.00027 0.00000 0.00139 0.00065 1.64064 D64 1.74221 0.00051 0.00000 0.03822 0.03831 1.78052 D65 -0.03607 -0.00010 0.00000 0.00641 0.00642 -0.02965 D66 -2.71563 0.00037 0.00000 0.00610 0.00598 -2.70966 D67 -1.88760 0.00002 0.00000 -0.02226 -0.02145 -1.90905 D68 2.61731 -0.00059 0.00000 -0.05407 -0.05334 2.56397 D69 -0.06225 -0.00013 0.00000 -0.05438 -0.05379 -0.11604 D70 -1.87601 -0.00004 0.00000 -0.05909 -0.05853 -1.93455 D71 1.28426 -0.00017 0.00000 -0.07702 -0.07654 1.20772 D72 0.07305 -0.00022 0.00000 -0.06767 -0.06765 0.00539 D73 -3.04986 -0.00036 0.00000 -0.08559 -0.08566 -3.13553 D74 2.77838 -0.00068 0.00000 -0.07398 -0.07411 2.70427 D75 -0.34453 -0.00082 0.00000 -0.09190 -0.09212 -0.43665 D76 -0.08033 0.00046 0.00000 0.10295 0.10313 0.02280 D77 3.04647 0.00057 0.00000 0.11715 0.11739 -3.11932 D78 -0.29830 0.00041 0.00000 0.18405 0.18461 -0.11369 D79 1.75986 0.00050 0.00000 0.22541 0.22528 1.98515 D80 -2.48275 0.00051 0.00000 0.22468 0.22531 -2.25744 D81 1.83857 0.00073 0.00000 0.21638 0.21637 2.05494 D82 -2.38645 0.00082 0.00000 0.25773 0.25705 -2.12940 D83 -0.34588 0.00083 0.00000 0.25700 0.25708 -0.08881 D84 -2.41501 0.00059 0.00000 0.21320 0.21395 -2.20106 D85 -0.35685 0.00068 0.00000 0.25455 0.25462 -0.10223 D86 1.68372 0.00069 0.00000 0.25382 0.25465 1.93837 Item Value Threshold Converged? Maximum Force 0.006892 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.346636 0.001800 NO RMS Displacement 0.071647 0.001200 NO Predicted change in Energy=-4.982525D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417033 1.370495 0.652862 2 6 0 -0.193655 1.341209 -0.718614 3 6 0 -0.734640 0.294616 -1.458876 4 6 0 -1.192197 0.365479 1.210043 5 1 0 0.123359 2.090033 1.288308 6 1 0 0.511539 2.014993 -1.173404 7 6 0 1.895572 -0.640612 -0.662056 8 6 0 0.524471 -1.227672 -0.596686 9 6 0 0.176180 -1.311521 0.760454 10 6 0 1.340402 -0.818125 1.543371 11 8 0 2.366121 -0.439100 0.649939 12 8 0 1.582212 -0.680199 2.731891 13 8 0 2.648655 -0.315328 -1.565519 14 6 0 -2.020472 -0.330884 -1.042305 15 6 0 -2.305644 -0.211417 0.434036 16 1 0 -2.047422 -1.411805 -1.344879 17 1 0 -2.840311 0.181047 -1.620877 18 1 0 -3.204928 0.449460 0.582272 19 1 0 -2.564725 -1.226313 0.838104 20 1 0 -0.463226 0.168629 -2.519760 21 1 0 -0.549195 -2.010111 1.183082 22 1 0 0.191601 -1.915547 -1.379347 23 1 0 -1.216304 0.230757 2.303691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389857 0.000000 3 C 2.391198 1.391406 0.000000 4 C 1.386141 2.380936 2.708784 0.000000 5 H 1.101612 2.165403 3.392153 2.170461 0.000000 6 H 2.147759 1.076158 2.143398 3.362206 2.493259 7 C 3.334922 2.880222 2.903031 3.748506 3.794875 8 C 3.032865 2.670153 2.155479 2.957930 3.836829 9 C 2.748943 3.059640 2.886987 2.210637 3.442672 10 C 2.944765 3.483193 3.815427 2.815331 3.162852 11 O 3.319727 3.405127 3.821015 3.690893 3.440059 12 O 3.539023 4.375589 4.886777 3.332688 3.447661 13 O 4.142663 3.397070 3.439490 4.787420 4.506352 14 C 2.887785 2.497585 1.489343 2.498806 3.986051 15 C 2.473294 2.863520 2.511421 1.474707 3.453478 16 H 3.793459 3.377536 2.155983 3.227658 4.889666 17 H 3.529441 3.027349 2.114945 3.280915 4.570659 18 H 2.936945 3.399307 3.208206 2.110031 3.777229 19 H 3.374953 3.825900 3.307348 2.134473 4.292625 20 H 3.392956 2.166042 1.102277 3.805467 4.305492 21 H 3.424485 3.869651 3.510854 2.461221 4.156270 22 H 3.911314 3.345362 2.397721 3.717918 4.813076 23 H 2.159415 3.378349 3.793809 1.102178 2.506512 6 7 8 9 10 6 H 0.000000 7 C 3.037969 0.000000 8 C 3.293576 1.492927 0.000000 9 C 3.862378 2.330228 1.403626 0.000000 10 C 4.011787 2.281148 2.326654 1.487217 0.000000 11 O 3.575839 1.408316 2.359575 2.359909 1.412083 12 O 4.864332 3.408613 3.535246 2.502411 1.220686 13 O 3.186128 1.220324 2.506625 3.537752 3.410210 14 C 3.454186 3.946634 2.734874 3.006138 4.268325 15 C 3.934118 4.363008 3.178791 2.734269 3.859064 16 H 4.280260 4.075314 2.684833 3.063803 4.491302 17 H 3.846880 4.901331 3.788827 4.122828 5.337525 18 H 4.398342 5.362062 4.255717 3.816372 4.815652 19 H 4.900574 4.742128 3.406134 2.743328 3.989240 20 H 2.484331 3.109640 2.573600 3.655063 4.553657 21 H 4.783267 3.355137 2.220933 1.092158 2.263010 22 H 3.948913 2.245770 1.093861 2.223472 3.326614 23 H 4.273070 4.386196 3.683680 2.588284 2.866180 11 12 13 14 15 11 O 0.000000 12 O 2.237670 0.000000 13 O 2.236828 4.442766 0.000000 14 C 4.702934 5.229331 4.698377 0.000000 15 C 4.682290 4.540409 5.343604 1.508370 0.000000 16 H 4.940122 5.507226 4.827430 1.122795 2.161515 17 H 5.713853 6.264746 5.511642 1.126479 2.159297 18 H 5.641870 5.367839 6.281906 2.156647 1.125808 19 H 4.996834 4.591487 5.812627 2.152659 1.122679 20 H 4.292031 5.699488 3.290683 2.203951 3.501978 21 H 3.354307 2.951334 4.544595 3.152270 2.623258 22 H 3.320606 4.512445 2.938107 2.741901 3.525429 23 H 4.002171 2.974035 5.496081 3.486806 2.208572 16 17 18 19 20 16 H 0.000000 17 H 1.800563 0.000000 18 H 2.918568 2.249191 0.000000 19 H 2.251094 2.846611 1.812050 0.000000 20 H 2.527409 2.541393 4.149506 4.199692 0.000000 21 H 2.998873 4.232325 3.669248 2.189911 4.297131 22 H 2.295249 3.694121 4.580132 3.604090 2.464372 23 H 4.086665 4.247600 2.639268 2.467639 4.882281 21 22 23 21 H 0.000000 22 H 2.669037 0.000000 23 H 2.592738 4.489274 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 -0.831942 -0.525779 1.495178 2 6 0 -0.890521 0.855259 1.350243 3 6 0 -1.363493 1.379185 0.151156 4 6 0 -1.274075 -1.312353 0.442939 5 1 0 -0.319199 -0.971946 2.362114 6 1 0 -0.432377 1.502462 2.077806 7 6 0 1.501873 1.114421 -0.232466 8 6 0 0.308426 0.705766 -1.030912 9 6 0 0.265396 -0.697153 -1.019413 10 6 0 1.450121 -1.166052 -0.252358 11 8 0 2.182641 -0.043305 0.191300 12 8 0 1.898003 -2.258717 0.056771 13 8 0 1.980530 2.182945 0.111532 14 6 0 -2.396392 0.644869 -0.631176 15 6 0 -2.392872 -0.845139 -0.396565 16 1 0 -2.280048 0.853714 -1.728224 17 1 0 -3.398180 1.064796 -0.332785 18 1 0 -3.351356 -1.138699 0.115856 19 1 0 -2.368397 -1.369883 -1.388761 20 1 0 -1.294570 2.461577 -0.045546 21 1 0 -0.213998 -1.319342 -1.778276 22 1 0 -0.040812 1.343147 -1.848414 23 1 0 -1.049584 -2.391345 0.429641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603584 0.8548476 0.6497875 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 468.6264031202 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003172 0.002688 0.000228 Ang= -0.48 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) = -0.496226908212E-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 0.000334179 0.003964970 0.011226263 2 6 -0.007372859 -0.009422573 -0.006952002 3 6 -0.000821068 0.001426135 -0.002322989 4 6 0.006035140 0.002909521 0.009642850 5 1 0.000587953 -0.000958814 0.000180034 6 1 0.011721300 0.012016021 -0.007310338 7 6 -0.001008429 0.000949223 0.000767655 8 6 0.001571984 -0.004782544 -0.000822905 9 6 0.003631070 -0.001361566 0.000267771 10 6 -0.000586108 0.000754201 -0.000085891 11 8 -0.001420132 0.000815845 0.000356791 12 8 0.000400201 -0.000430045 -0.000699143 13 8 0.000209361 -0.001078681 0.000620974 14 6 -0.000069244 -0.000396876 -0.010897557 15 6 -0.008823133 -0.006844683 0.003631356 16 1 0.000978126 -0.000119877 -0.001360284 17 1 -0.000524822 -0.000172752 -0.000402035 18 1 -0.001066382 -0.000261766 0.001308972 19 1 -0.002658119 -0.000083681 0.001720532 20 1 0.001262273 -0.000559229 0.000312087 21 1 0.000061906 0.001696112 0.001922693 22 1 -0.001593779 0.001960041 -0.001485285 23 1 -0.000849420 -0.000018980 0.000380453 ------------------------------------------------------------------- Cartesian Forces: Max 0.012016021 RMS 0.004094356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018293457 RMS 0.002493963 Search for a saddle point. Step number 50 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 18 19 25 37 44 45 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06920 0.00142 0.00363 0.00531 0.01081 Eigenvalues --- 0.01253 0.01445 0.01683 0.01896 0.02284 Eigenvalues --- 0.02544 0.02777 0.03080 0.03309 0.03696 Eigenvalues --- 0.04021 0.04221 0.04378 0.04715 0.04780 Eigenvalues --- 0.05147 0.05352 0.05976 0.06224 0.06916 Eigenvalues --- 0.07149 0.07429 0.07738 0.08842 0.09613 Eigenvalues --- 0.10606 0.11342 0.12322 0.12418 0.12853 Eigenvalues --- 0.14312 0.15603 0.17222 0.24749 0.29766 Eigenvalues --- 0.30596 0.32648 0.34852 0.35314 0.36675 Eigenvalues --- 0.38194 0.39222 0.39388 0.39677 0.41109 Eigenvalues --- 0.41171 0.41481 0.42895 0.43932 0.45138 Eigenvalues --- 0.45788 0.45832 0.56372 0.66173 0.72382 Eigenvalues --- 0.78916 1.40095 1.40969 Eigenvectors required to have negative eigenvalues: R9 R6 D66 D68 D74 1 -0.51071 -0.49103 0.21083 -0.18466 -0.17188 R1 D15 D75 D9 D55 1 -0.15167 0.14442 -0.13132 -0.12954 0.12949 RFO step: Lambda0=2.370847264D-04 Lambda=-3.23595419D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03527405 RMS(Int)= 0.00050767 Iteration 2 RMS(Cart)= 0.00070168 RMS(Int)= 0.00017654 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00017654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62645 0.01358 0.00000 0.01511 0.01514 2.64159 R2 2.61943 0.00462 0.00000 0.01237 0.01232 2.63175 R3 2.08174 -0.00023 0.00000 -0.00232 -0.00232 2.07943 R4 2.62938 0.00243 0.00000 0.00410 0.00418 2.63355 R5 2.03364 0.01829 0.00000 0.04950 0.04950 2.08315 R6 4.07327 0.00198 0.00000 -0.00948 -0.00951 4.06376 R7 2.81445 0.00350 0.00000 0.00333 0.00317 2.81762 R8 2.08300 0.00007 0.00000 0.00049 0.00049 2.08349 R9 4.17750 0.00131 0.00000 -0.07003 -0.07007 4.10743 R10 2.78679 0.01242 0.00000 0.03083 0.03103 2.81782 R11 2.08282 0.00040 0.00000 -0.00023 -0.00023 2.08258 R12 2.82122 -0.00070 0.00000 -0.00274 -0.00282 2.81841 R13 2.66133 -0.00041 0.00000 -0.00007 -0.00008 2.66126 R14 2.30608 -0.00062 0.00000 0.00025 0.00025 2.30633 R15 2.65247 0.00363 0.00000 0.00918 0.00907 2.66154 R16 2.06710 0.00032 0.00000 -0.00062 -0.00062 2.06648 R17 2.81043 -0.00095 0.00000 -0.00001 0.00004 2.81048 R18 2.06388 -0.00038 0.00000 0.00042 0.00042 2.06430 R19 2.66845 -0.00142 0.00000 -0.00496 -0.00489 2.66357 R20 2.30676 -0.00065 0.00000 -0.00003 -0.00003 2.30673 R21 2.85041 0.01304 0.00000 0.03032 0.03037 2.88078 R22 2.12177 0.00046 0.00000 0.00001 0.00001 2.12179 R23 2.12874 0.00051 0.00000 -0.00138 -0.00138 2.12736 R24 2.12747 0.00087 0.00000 0.00077 0.00077 2.12824 R25 2.12156 0.00131 0.00000 -0.00082 -0.00082 2.12073 A1 2.06150 0.00012 0.00000 0.00165 0.00148 2.06298 A2 2.09917 0.00021 0.00000 0.00091 0.00092 2.10009 A3 2.11301 -0.00043 0.00000 -0.00486 -0.00485 2.10816 A4 2.06957 -0.00082 0.00000 -0.00484 -0.00486 2.06471 A5 2.10498 -0.00030 0.00000 -0.00613 -0.00615 2.09883 A6 2.09542 0.00106 0.00000 0.01139 0.01142 2.10684 A7 1.66222 -0.00033 0.00000 0.01304 0.01293 1.67515 A8 2.09760 0.00215 0.00000 0.00328 0.00321 2.10082 A9 2.09703 -0.00112 0.00000 -0.00405 -0.00404 2.09300 A10 1.66678 -0.00103 0.00000 -0.00829 -0.00845 1.65833 A11 1.73192 0.00075 0.00000 -0.01136 -0.01110 1.72081 A12 2.01948 -0.00075 0.00000 0.00318 0.00321 2.02269 A13 1.69322 -0.00062 0.00000 0.00220 0.00206 1.69527 A14 2.08788 0.00038 0.00000 -0.00234 -0.00231 2.08557 A15 2.09406 -0.00006 0.00000 0.00330 0.00321 2.09727 A16 1.63442 -0.00072 0.00000 0.01604 0.01582 1.65024 A17 1.69372 0.00088 0.00000 0.00447 0.00481 1.69853 A18 2.04632 -0.00015 0.00000 -0.00895 -0.00915 2.03718 A19 1.89899 0.00072 0.00000 0.00451 0.00428 1.90327 A20 2.35180 -0.00007 0.00000 -0.00026 -0.00016 2.35165 A21 2.03239 -0.00064 0.00000 -0.00423 -0.00413 2.02827 A22 1.81445 -0.00046 0.00000 -0.02568 -0.02558 1.78887 A23 1.85875 0.00174 0.00000 0.01081 0.01010 1.86885 A24 1.55096 -0.00143 0.00000 -0.00174 -0.00141 1.54955 A25 1.86891 -0.00154 0.00000 -0.00501 -0.00485 1.86406 A26 2.08912 0.00068 0.00000 0.00157 0.00137 2.09049 A27 2.18797 0.00108 0.00000 0.01202 0.01197 2.19994 A28 1.88065 0.00106 0.00000 0.00430 0.00352 1.88417 A29 1.69696 -0.00058 0.00000 0.01974 0.02029 1.71724 A30 1.56622 -0.00109 0.00000 -0.01483 -0.01466 1.55156 A31 1.87018 0.00020 0.00000 0.00070 0.00051 1.87070 A32 2.18605 0.00066 0.00000 0.01101 0.01116 2.19721 A33 2.12753 -0.00058 0.00000 -0.01564 -0.01557 2.11196 A34 1.90139 0.00003 0.00000 0.00076 0.00072 1.90211 A35 2.35338 0.00041 0.00000 0.00018 0.00019 2.35358 A36 2.02841 -0.00044 0.00000 -0.00094 -0.00093 2.02749 A37 1.88423 0.00062 0.00000 0.00026 0.00014 1.88437 A38 1.98638 0.00133 0.00000 -0.00097 -0.00125 1.98513 A39 1.92801 -0.00137 0.00000 -0.01216 -0.01202 1.91599 A40 1.86902 -0.00036 0.00000 0.01006 0.01011 1.87913 A41 1.91290 0.00006 0.00000 0.00430 0.00422 1.91712 A42 1.90616 0.00021 0.00000 -0.00316 -0.00296 1.90321 A43 1.85628 0.00005 0.00000 0.00232 0.00231 1.85860 A44 1.98589 -0.00295 0.00000 -0.00878 -0.00876 1.97713 A45 1.87988 0.00067 0.00000 -0.00644 -0.00644 1.87344 A46 1.91610 0.00076 0.00000 0.00858 0.00850 1.92460 A47 1.90328 0.00121 0.00000 0.00112 0.00116 1.90443 A48 1.90107 0.00190 0.00000 0.02050 0.02035 1.92142 A49 1.87438 -0.00157 0.00000 -0.01609 -0.01607 1.85831 D1 -0.02163 0.00028 0.00000 0.00646 0.00656 -0.01507 D2 -2.98938 0.00062 0.00000 0.00254 0.00271 -2.98667 D3 2.97386 -0.00057 0.00000 -0.01149 -0.01153 2.96233 D4 0.00611 -0.00022 0.00000 -0.01542 -0.01538 -0.00928 D5 1.12974 -0.00101 0.00000 0.00774 0.00744 1.13718 D6 -0.58522 0.00013 0.00000 -0.01183 -0.01179 -0.59700 D7 2.91580 -0.00037 0.00000 0.01522 0.01522 2.93102 D8 -1.86453 -0.00022 0.00000 0.02533 0.02511 -1.83943 D9 2.70369 0.00092 0.00000 0.00576 0.00589 2.70958 D10 -0.07848 0.00043 0.00000 0.03281 0.03290 -0.04558 D11 -1.18433 0.00135 0.00000 0.02121 0.02147 -1.16286 D12 0.55187 0.00034 0.00000 0.02000 0.02004 0.57191 D13 -2.99703 0.00093 0.00000 0.02748 0.02754 -2.96949 D14 1.78440 0.00086 0.00000 0.02332 0.02353 1.80793 D15 -2.76258 -0.00014 0.00000 0.02211 0.02210 -2.74048 D16 -0.02830 0.00045 0.00000 0.02960 0.02960 0.00130 D17 -0.83087 0.00126 0.00000 -0.04181 -0.04167 -0.87254 D18 1.13978 0.00003 0.00000 -0.05407 -0.05408 1.08570 D19 -2.93183 0.00101 0.00000 -0.03981 -0.03981 -2.97164 D20 -2.94389 -0.00069 0.00000 -0.04596 -0.04566 -2.98956 D21 -0.97324 -0.00193 0.00000 -0.05822 -0.05807 -1.03132 D22 1.23834 -0.00095 0.00000 -0.04396 -0.04380 1.19453 D23 1.29371 0.00018 0.00000 -0.04513 -0.04503 1.24867 D24 -3.01883 -0.00105 0.00000 -0.05740 -0.05745 -3.07627 D25 -0.80725 -0.00008 0.00000 -0.04313 -0.04317 -0.85042 D26 -0.45673 -0.00052 0.00000 -0.03492 -0.03501 -0.49174 D27 -2.61721 -0.00052 0.00000 -0.03039 -0.03035 -2.64756 D28 1.65157 0.00032 0.00000 -0.03247 -0.03244 1.61912 D29 1.27688 -0.00112 0.00000 -0.02400 -0.02434 1.25254 D30 -0.88359 -0.00112 0.00000 -0.01947 -0.01969 -0.90328 D31 -2.89800 -0.00028 0.00000 -0.02156 -0.02178 -2.91978 D32 3.07485 -0.00096 0.00000 -0.04045 -0.04059 3.03426 D33 0.91438 -0.00097 0.00000 -0.03592 -0.03593 0.87845 D34 -1.10004 -0.00012 0.00000 -0.03801 -0.03802 -1.13806 D35 -0.87215 -0.00033 0.00000 -0.05029 -0.05024 -0.92239 D36 1.05917 -0.00007 0.00000 -0.04074 -0.04067 1.01850 D37 -3.09217 -0.00086 0.00000 -0.05726 -0.05725 3.13377 D38 1.23025 -0.00016 0.00000 -0.04946 -0.04933 1.18092 D39 -3.12161 0.00009 0.00000 -0.03991 -0.03976 3.12182 D40 -0.98976 -0.00070 0.00000 -0.05643 -0.05634 -1.04610 D41 -2.99274 -0.00032 0.00000 -0.05516 -0.05508 -3.04782 D42 -1.06141 -0.00007 0.00000 -0.04560 -0.04551 -1.10693 D43 1.07043 -0.00086 0.00000 -0.06213 -0.06209 1.00834 D44 0.63352 -0.00082 0.00000 -0.00756 -0.00751 0.62601 D45 -1.47845 -0.00094 0.00000 0.00117 0.00100 -1.47745 D46 2.76901 0.00014 0.00000 0.01934 0.01921 2.78822 D47 -1.11521 0.00026 0.00000 -0.01919 -0.01883 -1.13404 D48 3.05600 0.00014 0.00000 -0.01046 -0.01032 3.04568 D49 1.02028 0.00123 0.00000 0.00772 0.00789 1.02817 D50 -2.85785 -0.00033 0.00000 -0.03145 -0.03117 -2.88902 D51 1.31336 -0.00045 0.00000 -0.02272 -0.02266 1.29071 D52 -0.72236 0.00064 0.00000 -0.00454 -0.00445 -0.72681 D53 2.00804 0.00072 0.00000 -0.02371 -0.02410 1.98393 D54 0.04471 -0.00041 0.00000 -0.02264 -0.02258 0.02214 D55 -2.58583 -0.00104 0.00000 -0.04079 -0.04074 -2.62656 D56 -1.13052 0.00053 0.00000 -0.03004 -0.03037 -1.16089 D57 -3.09384 -0.00060 0.00000 -0.02897 -0.02885 -3.12269 D58 0.55880 -0.00123 0.00000 -0.04712 -0.04701 0.51180 D59 -0.04116 0.00043 0.00000 0.02765 0.02759 -0.01357 D60 3.09802 0.00058 0.00000 0.03268 0.03256 3.13058 D61 -0.15237 0.00043 0.00000 0.05908 0.05958 -0.09279 D62 -1.96253 0.00059 0.00000 0.03494 0.03514 -1.92740 D63 1.64064 0.00017 0.00000 0.04834 0.04846 1.68910 D64 1.78052 0.00001 0.00000 0.03260 0.03294 1.81345 D65 -0.02965 0.00016 0.00000 0.00847 0.00849 -0.02116 D66 -2.70966 -0.00026 0.00000 0.02186 0.02181 -2.68784 D67 -1.90905 0.00047 0.00000 0.04770 0.04810 -1.86095 D68 2.56397 0.00063 0.00000 0.02356 0.02365 2.58762 D69 -0.11604 0.00021 0.00000 0.03696 0.03697 -0.07907 D70 -1.93455 -0.00084 0.00000 -0.00393 -0.00351 -1.93806 D71 1.20772 -0.00074 0.00000 0.00084 0.00118 1.20890 D72 0.00539 0.00014 0.00000 0.00838 0.00826 0.01365 D73 -3.13553 0.00023 0.00000 0.01315 0.01295 -3.12257 D74 2.70427 0.00093 0.00000 0.00392 0.00405 2.70832 D75 -0.43665 0.00102 0.00000 0.00869 0.00874 -0.42791 D76 0.02280 -0.00038 0.00000 -0.02264 -0.02246 0.00034 D77 -3.11932 -0.00045 0.00000 -0.02641 -0.02617 3.13769 D78 -0.11369 0.00035 0.00000 0.02573 0.02565 -0.08805 D79 1.98515 0.00013 0.00000 0.01256 0.01260 1.99774 D80 -2.25744 -0.00001 0.00000 0.00542 0.00545 -2.25200 D81 2.05494 -0.00043 0.00000 0.01237 0.01221 2.06716 D82 -2.12940 -0.00065 0.00000 -0.00081 -0.00084 -2.13024 D83 -0.08881 -0.00079 0.00000 -0.00794 -0.00799 -0.09679 D84 -2.20106 -0.00022 0.00000 0.01579 0.01568 -2.18538 D85 -0.10223 -0.00044 0.00000 0.00261 0.00263 -0.09959 D86 1.93837 -0.00057 0.00000 -0.00452 -0.00452 1.93385 Item Value Threshold Converged? Maximum Force 0.018293 0.000450 NO RMS Force 0.002494 0.000300 NO Maximum Displacement 0.143555 0.001800 NO RMS Displacement 0.035261 0.001200 NO Predicted change in Energy=-1.655801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424108 1.362780 0.673269 2 6 0 -0.185594 1.349471 -0.704039 3 6 0 -0.715931 0.303054 -1.456314 4 6 0 -1.194982 0.338590 1.217603 5 1 0 0.112199 2.070452 1.323212 6 1 0 0.535421 2.054252 -1.149690 7 6 0 1.871888 -0.667498 -0.683133 8 6 0 0.498697 -1.240406 -0.580623 9 6 0 0.179541 -1.290035 0.790268 10 6 0 1.360684 -0.778274 1.535173 11 8 0 2.361496 -0.412660 0.612467 12 8 0 1.632740 -0.621294 2.714741 13 8 0 2.620667 -0.391067 -1.606403 14 6 0 -2.015034 -0.319227 -1.071294 15 6 0 -2.315083 -0.239860 0.421220 16 1 0 -2.038047 -1.390025 -1.408261 17 1 0 -2.829623 0.211832 -1.638510 18 1 0 -3.215533 0.417188 0.581961 19 1 0 -2.587739 -1.255108 0.814107 20 1 0 -0.413303 0.173772 -2.508594 21 1 0 -0.525644 -1.980150 1.259048 22 1 0 0.138418 -1.928359 -1.350514 23 1 0 -1.240767 0.200659 2.310034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397871 0.000000 3 C 2.396520 1.393615 0.000000 4 C 1.392663 2.394463 2.716724 0.000000 5 H 1.100387 2.172151 3.396360 2.172377 0.000000 6 H 2.173019 1.102354 2.174073 3.397332 2.508909 7 C 3.351634 2.881290 2.869945 3.745758 3.823388 8 C 3.033215 2.681594 2.150448 2.931790 3.838717 9 C 2.723143 3.055040 2.896021 2.173556 3.403151 10 C 2.917615 3.454323 3.798763 2.807074 3.117513 11 O 3.303858 3.365407 3.776594 3.684983 3.424959 12 O 3.512090 4.344917 4.875282 3.340480 3.390265 13 O 4.188501 3.423278 3.411337 4.802769 4.575384 14 C 2.898913 2.503254 1.491021 2.518782 3.996166 15 C 2.491540 2.885638 2.525308 1.491127 3.470278 16 H 3.809921 3.381175 2.148677 3.254847 4.905038 17 H 3.529236 3.026276 2.123490 3.293251 4.569528 18 H 2.948650 3.421035 3.227322 2.119634 3.789002 19 H 3.399186 3.854724 3.329617 2.154635 4.313722 20 H 3.396780 2.165765 1.102538 3.810871 4.307701 21 H 3.395383 3.880170 3.552805 2.413770 4.101017 22 H 3.904322 3.356648 2.391717 3.675900 4.810404 23 H 2.167130 3.393787 3.804118 1.102055 2.510072 6 7 8 9 10 6 H 0.000000 7 C 3.067856 0.000000 8 C 3.343644 1.491437 0.000000 9 C 3.882569 2.328627 1.408427 0.000000 10 C 3.989079 2.279141 2.330918 1.487240 0.000000 11 O 3.539124 1.408276 2.361916 2.358460 1.409498 12 O 4.826642 3.406593 3.539601 2.502518 1.220671 13 O 3.245985 1.220456 2.505266 3.537129 3.406903 14 C 3.484877 3.921750 2.721797 3.037111 4.289507 15 C 3.981970 4.351229 3.149943 2.731705 3.878408 16 H 4.307277 4.041713 2.672534 3.124295 4.537555 17 H 3.867425 4.877516 3.782306 4.148450 5.348948 18 H 4.443901 5.353397 4.230216 3.805855 4.824884 19 H 4.956056 4.740811 3.386972 2.767603 4.041949 20 H 2.506573 3.043376 2.559046 3.657416 4.517242 21 H 4.817082 3.353101 2.231790 1.092382 2.253660 22 H 4.007385 2.245013 1.093532 2.234300 3.338236 23 H 4.308171 4.404698 3.668556 2.559127 2.885528 11 12 13 14 15 11 O 0.000000 12 O 2.234763 0.000000 13 O 2.234060 4.438614 0.000000 14 C 4.690182 5.266077 4.667037 0.000000 15 C 4.683677 4.581598 5.338142 1.524443 0.000000 16 H 4.939085 5.573577 4.768731 1.122802 2.178675 17 H 5.692504 6.289481 5.483628 1.125749 2.170545 18 H 5.638514 5.397494 6.285177 2.171810 1.126215 19 H 5.024471 4.671891 5.808006 2.181422 1.122242 20 H 4.217160 5.665832 3.215271 2.207809 3.517338 21 H 3.348234 2.936691 4.542607 3.226057 2.632994 22 H 3.330573 4.524125 2.930923 2.702708 3.465507 23 H 4.029168 3.016030 5.531663 3.507585 2.217167 16 17 18 19 20 16 H 0.000000 17 H 1.801541 0.000000 18 H 2.934872 2.263094 0.000000 19 H 2.293313 2.868057 1.801274 0.000000 20 H 2.509180 2.568481 4.178909 4.220214 0.000000 21 H 3.122522 4.302202 3.666221 2.230671 4.341328 22 H 2.242797 3.670507 4.526040 3.545530 2.462621 23 H 4.122092 4.256241 2.633025 2.484228 4.889232 21 22 23 21 H 0.000000 22 H 2.693227 0.000000 23 H 2.524262 4.453592 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 -0.827206 -0.593480 1.476890 2 6 0 -0.872915 0.800855 1.388658 3 6 0 -1.342193 1.373105 0.207781 4 6 0 -1.270628 -1.336830 0.385873 5 1 0 -0.310476 -1.080362 2.317596 6 1 0 -0.398790 1.422398 2.165881 7 6 0 1.481819 1.125560 -0.239723 8 6 0 0.286849 0.705862 -1.027304 9 6 0 0.265265 -0.702347 -1.015130 10 6 0 1.457541 -1.153433 -0.249048 11 8 0 2.167093 -0.022440 0.202698 12 8 0 1.928140 -2.239174 0.050517 13 8 0 1.965205 2.199177 0.081520 14 6 0 -2.399860 0.691226 -0.591922 15 6 0 -2.402284 -0.825588 -0.439624 16 1 0 -2.292877 0.965303 -1.675490 17 1 0 -3.395576 1.095667 -0.256825 18 1 0 -3.357055 -1.143989 0.065742 19 1 0 -2.398576 -1.314428 -1.449797 20 1 0 -1.239368 2.458538 0.043913 21 1 0 -0.191667 -1.342400 -1.773315 22 1 0 -0.088342 1.348273 -1.828773 23 1 0 -1.069099 -2.419082 0.334472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581576 0.8568316 0.6501452 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 468.5249098301 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.008817 -0.001779 -0.001582 Ang= -1.05 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) = -0.512109581011E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 0.000123133 0.000105461 -0.000772760 2 6 0.000002761 0.000893525 0.000430788 3 6 0.000568390 0.000174036 0.000568635 4 6 0.000078110 -0.001388647 -0.000820366 5 1 0.000224345 -0.000041315 0.000044318 6 1 -0.000840559 -0.000737349 0.000345835 7 6 -0.000169520 0.000433491 -0.000155524 8 6 0.000656436 -0.000934939 -0.000521804 9 6 -0.000314532 0.000211092 0.000513855 10 6 -0.000047414 0.000305403 0.000037053 11 8 -0.000174022 0.000450061 -0.000094585 12 8 -0.000001085 -0.000158133 0.000051289 13 8 0.000156728 -0.000499167 -0.000047318 14 6 -0.000456776 -0.000038021 0.000825954 15 6 0.001058572 0.000369704 -0.000523061 16 1 -0.000225465 0.000045753 -0.000061301 17 1 0.000038863 0.000080784 0.000111134 18 1 -0.000012754 -0.000095633 -0.000026386 19 1 0.000195045 0.000081957 -0.000303069 20 1 0.000340765 -0.000051910 0.000113348 21 1 0.000292633 -0.000115027 0.000466929 22 1 -0.000867252 0.000494598 -0.000187015 23 1 -0.000626401 0.000414276 0.000004050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388647 RMS 0.000448419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001161013 RMS 0.000216078 Search for a saddle point. Step number 51 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 12 18 19 25 27 28 37 42 43 44 45 47 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07018 -0.00026 0.00411 0.00768 0.01061 Eigenvalues --- 0.01231 0.01473 0.01661 0.01898 0.02310 Eigenvalues --- 0.02584 0.02804 0.03052 0.03346 0.03726 Eigenvalues --- 0.04035 0.04209 0.04387 0.04709 0.04785 Eigenvalues --- 0.05146 0.05353 0.05983 0.06229 0.06921 Eigenvalues --- 0.07155 0.07441 0.07801 0.08850 0.09663 Eigenvalues --- 0.10626 0.11351 0.12351 0.12421 0.12853 Eigenvalues --- 0.14322 0.15636 0.17245 0.24673 0.29766 Eigenvalues --- 0.30892 0.32849 0.34850 0.35352 0.36814 Eigenvalues --- 0.38219 0.39238 0.39394 0.39683 0.41121 Eigenvalues --- 0.41188 0.41486 0.42923 0.43936 0.45167 Eigenvalues --- 0.45873 0.46197 0.56368 0.66247 0.72408 Eigenvalues --- 0.78955 1.40094 1.40972 Eigenvectors required to have negative eigenvalues: R9 R6 D66 D68 D74 1 -0.50911 -0.49091 0.21155 -0.17953 -0.16881 D15 R1 D9 D55 D75 1 0.15360 -0.15322 -0.12829 0.12751 -0.12401 RFO step: Lambda0=4.419260033D-06 Lambda=-1.15575155D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10415776 RMS(Int)= 0.00439142 Iteration 2 RMS(Cart)= 0.00616663 RMS(Int)= 0.00123105 Iteration 3 RMS(Cart)= 0.00001559 RMS(Int)= 0.00123100 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64159 -0.00096 0.00000 -0.00336 -0.00213 2.63946 R2 2.63175 0.00009 0.00000 -0.00262 -0.00180 2.62995 R3 2.07943 0.00011 0.00000 0.00169 0.00169 2.08112 R4 2.63355 -0.00027 0.00000 -0.00680 -0.00646 2.62709 R5 2.08315 -0.00116 0.00000 -0.01909 -0.01909 2.06406 R6 4.06376 -0.00032 0.00000 0.05804 0.05766 4.12142 R7 2.81762 0.00008 0.00000 -0.00141 -0.00126 2.81636 R8 2.08349 -0.00001 0.00000 -0.00070 -0.00070 2.08280 R9 4.10743 -0.00033 0.00000 -0.01790 -0.01828 4.08915 R10 2.81782 -0.00084 0.00000 -0.01014 -0.01030 2.80752 R11 2.08258 -0.00002 0.00000 0.00115 0.00115 2.08373 R12 2.81841 -0.00008 0.00000 -0.00707 -0.00715 2.81126 R13 2.66126 0.00011 0.00000 0.00291 0.00331 2.66456 R14 2.30633 0.00002 0.00000 0.00046 0.00046 2.30678 R15 2.66154 0.00038 0.00000 -0.00255 -0.00420 2.65734 R16 2.06648 0.00011 0.00000 -0.00176 -0.00176 2.06471 R17 2.81048 0.00000 0.00000 0.00547 0.00528 2.81576 R18 2.06430 0.00008 0.00000 0.00168 0.00168 2.06598 R19 2.66357 0.00019 0.00000 -0.00048 -0.00015 2.66341 R20 2.30673 0.00003 0.00000 -0.00049 -0.00049 2.30625 R21 2.88078 -0.00114 0.00000 -0.01306 -0.01306 2.86772 R22 2.12179 -0.00002 0.00000 -0.00110 -0.00110 2.12069 R23 2.12736 -0.00005 0.00000 0.00154 0.00154 2.12889 R24 2.12824 -0.00005 0.00000 0.00064 0.00064 2.12888 R25 2.12073 -0.00023 0.00000 -0.00048 -0.00048 2.12026 A1 2.06298 -0.00002 0.00000 0.00132 0.00042 2.06340 A2 2.10009 -0.00001 0.00000 -0.00183 -0.00152 2.09857 A3 2.10816 0.00004 0.00000 0.00006 0.00055 2.10871 A4 2.06471 0.00002 0.00000 -0.00247 -0.00384 2.06087 A5 2.09883 0.00011 0.00000 0.00323 0.00382 2.10265 A6 2.10684 -0.00012 0.00000 -0.00003 0.00063 2.10747 A7 1.67515 0.00024 0.00000 0.02713 0.02617 1.70132 A8 2.10082 -0.00010 0.00000 -0.01150 -0.01226 2.08856 A9 2.09300 -0.00001 0.00000 0.00221 0.00291 2.09590 A10 1.65833 -0.00005 0.00000 -0.01128 -0.01221 1.64612 A11 1.72081 -0.00015 0.00000 -0.02619 -0.02466 1.69616 A12 2.02269 0.00009 0.00000 0.01270 0.01296 2.03565 A13 1.69527 0.00016 0.00000 -0.00802 -0.00892 1.68636 A14 2.08557 -0.00011 0.00000 0.01280 0.01198 2.09755 A15 2.09727 -0.00002 0.00000 -0.00688 -0.00655 2.09072 A16 1.65024 0.00007 0.00000 0.00726 0.00619 1.65642 A17 1.69853 0.00004 0.00000 0.02073 0.02230 1.72083 A18 2.03718 0.00003 0.00000 -0.01325 -0.01273 2.02445 A19 1.90327 -0.00004 0.00000 -0.00099 -0.00163 1.90163 A20 2.35165 -0.00007 0.00000 -0.00057 -0.00028 2.35136 A21 2.02827 0.00011 0.00000 0.00154 0.00186 2.03012 A22 1.78887 -0.00012 0.00000 -0.08375 -0.08034 1.70853 A23 1.86885 -0.00007 0.00000 0.02191 0.01635 1.88520 A24 1.54955 -0.00004 0.00000 -0.01130 -0.00897 1.54058 A25 1.86406 0.00001 0.00000 0.00540 0.00504 1.86910 A26 2.09049 0.00012 0.00000 0.03084 0.02898 2.11947 A27 2.19994 -0.00001 0.00000 0.00072 0.00063 2.20056 A28 1.88417 -0.00024 0.00000 -0.01542 -0.02045 1.86372 A29 1.71724 0.00006 0.00000 0.04364 0.04574 1.76298 A30 1.55156 0.00008 0.00000 -0.01456 -0.01214 1.53942 A31 1.87070 0.00001 0.00000 -0.00280 -0.00216 1.86854 A32 2.19721 0.00011 0.00000 0.00758 0.00754 2.20475 A33 2.11196 -0.00007 0.00000 -0.00962 -0.00999 2.10197 A34 1.90211 -0.00009 0.00000 -0.00090 -0.00167 1.90044 A35 2.35358 -0.00004 0.00000 -0.00207 -0.00173 2.35185 A36 2.02749 0.00013 0.00000 0.00291 0.00329 2.03078 A37 1.88437 0.00011 0.00000 0.00045 0.00021 1.88458 A38 1.98513 -0.00016 0.00000 -0.00672 -0.01001 1.97512 A39 1.91599 0.00015 0.00000 0.01245 0.01356 1.92955 A40 1.87913 0.00003 0.00000 -0.00909 -0.00818 1.87094 A41 1.91712 0.00001 0.00000 0.00283 0.00345 1.92057 A42 1.90321 0.00002 0.00000 0.00334 0.00460 1.90781 A43 1.85860 -0.00005 0.00000 -0.00293 -0.00339 1.85521 A44 1.97713 0.00031 0.00000 0.01593 0.01246 1.98958 A45 1.87344 -0.00006 0.00000 0.00097 0.00202 1.87546 A46 1.92460 0.00000 0.00000 -0.00220 -0.00109 1.92351 A47 1.90443 -0.00019 0.00000 -0.00642 -0.00513 1.89930 A48 1.92142 -0.00017 0.00000 -0.01052 -0.00981 1.91161 A49 1.85831 0.00009 0.00000 0.00167 0.00110 1.85941 D1 -0.01507 -0.00005 0.00000 0.02088 0.02073 0.00567 D2 -2.98667 -0.00002 0.00000 0.01611 0.01667 -2.97000 D3 2.96233 -0.00001 0.00000 0.01787 0.01705 2.97938 D4 -0.00928 0.00001 0.00000 0.01310 0.01299 0.00371 D5 1.13718 0.00015 0.00000 0.02919 0.02706 1.16424 D6 -0.59700 0.00000 0.00000 0.02264 0.02256 -0.57445 D7 2.93102 0.00030 0.00000 0.04697 0.04621 2.97723 D8 -1.83943 0.00012 0.00000 0.03239 0.03097 -1.80846 D9 2.70958 -0.00003 0.00000 0.02585 0.02646 2.73604 D10 -0.04558 0.00027 0.00000 0.05017 0.05011 0.00453 D11 -1.16286 0.00002 0.00000 0.02721 0.02924 -1.13362 D12 0.57191 0.00009 0.00000 0.02818 0.02809 0.60000 D13 -2.96949 0.00005 0.00000 0.04083 0.04142 -2.92807 D14 1.80793 0.00002 0.00000 0.03234 0.03364 1.84157 D15 -2.74048 0.00009 0.00000 0.03331 0.03249 -2.70799 D16 0.00130 0.00005 0.00000 0.04595 0.04582 0.04712 D17 -0.87254 -0.00010 0.00000 -0.12193 -0.12177 -0.99431 D18 1.08570 -0.00016 0.00000 -0.14332 -0.14407 0.94162 D19 -2.97164 -0.00020 0.00000 -0.14215 -0.14336 -3.11500 D20 -2.98956 -0.00003 0.00000 -0.11274 -0.11132 -3.10088 D21 -1.03132 -0.00009 0.00000 -0.13413 -0.13363 -1.16495 D22 1.19453 -0.00013 0.00000 -0.13297 -0.13291 1.06162 D23 1.24867 -0.00008 0.00000 -0.11874 -0.11812 1.13055 D24 -3.07627 -0.00014 0.00000 -0.14013 -0.14043 3.06648 D25 -0.85042 -0.00018 0.00000 -0.13897 -0.13971 -0.99014 D26 -0.49174 -0.00013 0.00000 -0.11827 -0.11809 -0.60983 D27 -2.64756 -0.00014 0.00000 -0.12666 -0.12570 -2.77326 D28 1.61912 -0.00019 0.00000 -0.12472 -0.12421 1.49491 D29 1.25254 0.00011 0.00000 -0.09549 -0.09716 1.15538 D30 -0.90328 0.00010 0.00000 -0.10388 -0.10477 -1.00805 D31 -2.91978 0.00005 0.00000 -0.10194 -0.10328 -3.02306 D32 3.03426 -0.00007 0.00000 -0.12840 -0.12901 2.90525 D33 0.87845 -0.00008 0.00000 -0.13678 -0.13662 0.74182 D34 -1.13806 -0.00013 0.00000 -0.13484 -0.13513 -1.27319 D35 -0.92239 -0.00010 0.00000 -0.14279 -0.14225 -1.06464 D36 1.01850 -0.00014 0.00000 -0.13256 -0.13242 0.88608 D37 3.13377 -0.00019 0.00000 -0.14173 -0.14148 2.99229 D38 1.18092 -0.00018 0.00000 -0.12966 -0.13033 1.05059 D39 3.12182 -0.00021 0.00000 -0.11942 -0.12051 3.00131 D40 -1.04610 -0.00027 0.00000 -0.12859 -0.12957 -1.17567 D41 -3.04782 -0.00013 0.00000 -0.13855 -0.13842 3.09694 D42 -1.10693 -0.00016 0.00000 -0.12832 -0.12860 -1.23552 D43 1.00834 -0.00022 0.00000 -0.13749 -0.13766 0.87068 D44 0.62601 0.00002 0.00000 -0.11137 -0.11154 0.51446 D45 -1.47745 0.00010 0.00000 -0.11382 -0.11426 -1.59171 D46 2.78822 0.00003 0.00000 -0.11519 -0.11612 2.67209 D47 -1.13404 -0.00018 0.00000 -0.10874 -0.10714 -1.24118 D48 3.04568 -0.00010 0.00000 -0.11119 -0.10986 2.93583 D49 1.02817 -0.00017 0.00000 -0.11256 -0.11172 0.91645 D50 -2.88902 -0.00028 0.00000 -0.13374 -0.13325 -3.02227 D51 1.29071 -0.00019 0.00000 -0.13619 -0.13597 1.15474 D52 -0.72681 -0.00027 0.00000 -0.13756 -0.13783 -0.86464 D53 1.98393 -0.00022 0.00000 -0.06043 -0.06367 1.92027 D54 0.02214 -0.00010 0.00000 -0.05163 -0.05087 -0.02873 D55 -2.62656 -0.00031 0.00000 -0.11522 -0.11656 -2.74312 D56 -1.16089 -0.00026 0.00000 -0.07144 -0.07391 -1.23480 D57 -3.12269 -0.00014 0.00000 -0.06264 -0.06111 3.09939 D58 0.51180 -0.00035 0.00000 -0.12623 -0.12680 0.38500 D59 -0.01357 0.00008 0.00000 0.04374 0.04246 0.02889 D60 3.13058 0.00012 0.00000 0.05246 0.05058 -3.10202 D61 -0.09279 0.00020 0.00000 0.16268 0.16182 0.06903 D62 -1.92740 0.00023 0.00000 0.12093 0.11965 -1.80775 D63 1.68910 0.00016 0.00000 0.13456 0.13279 1.82189 D64 1.81345 0.00005 0.00000 0.07973 0.08013 1.89358 D65 -0.02116 0.00007 0.00000 0.03798 0.03796 0.01680 D66 -2.68784 0.00001 0.00000 0.05161 0.05110 -2.63675 D67 -1.86095 0.00032 0.00000 0.15964 0.16021 -1.70075 D68 2.58762 0.00034 0.00000 0.11789 0.11804 2.70566 D69 -0.07907 0.00028 0.00000 0.13152 0.13118 0.05211 D70 -1.93806 0.00021 0.00000 -0.01228 -0.00860 -1.94666 D71 1.20890 0.00019 0.00000 0.00024 0.00332 1.21221 D72 0.01365 -0.00002 0.00000 -0.01268 -0.01329 0.00037 D73 -3.12257 -0.00004 0.00000 -0.00016 -0.00137 -3.12394 D74 2.70832 0.00009 0.00000 -0.01998 -0.01992 2.68840 D75 -0.42791 0.00007 0.00000 -0.00746 -0.00800 -0.43591 D76 0.00034 -0.00004 0.00000 -0.01995 -0.01874 -0.01840 D77 3.13769 -0.00003 0.00000 -0.02986 -0.02820 3.10949 D78 -0.08805 0.00003 0.00000 0.14844 0.14836 0.06032 D79 1.99774 0.00002 0.00000 0.15546 0.15538 2.15312 D80 -2.25200 -0.00008 0.00000 0.14775 0.14826 -2.10374 D81 2.06716 0.00012 0.00000 0.16206 0.16150 2.22865 D82 -2.13024 0.00011 0.00000 0.16908 0.16851 -1.96173 D83 -0.09679 0.00001 0.00000 0.16137 0.16139 0.06460 D84 -2.18538 0.00008 0.00000 0.16206 0.16202 -2.02336 D85 -0.09959 0.00007 0.00000 0.16907 0.16904 0.06945 D86 1.93385 -0.00003 0.00000 0.16136 0.16192 2.09578 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.396532 0.001800 NO RMS Displacement 0.103920 0.001200 NO Predicted change in Energy=-1.159492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462593 1.352275 0.715363 2 6 0 -0.165319 1.362518 -0.649341 3 6 0 -0.667564 0.332343 -1.436192 4 6 0 -1.238270 0.309035 1.212186 5 1 0 0.037263 2.058030 1.397180 6 1 0 0.566483 2.066570 -1.051569 7 6 0 1.818088 -0.759010 -0.735392 8 6 0 0.449424 -1.298790 -0.515141 9 6 0 0.208925 -1.262859 0.869877 10 6 0 1.421122 -0.677790 1.508995 11 8 0 2.363575 -0.373161 0.506277 12 8 0 1.754768 -0.435664 2.657675 13 8 0 2.532109 -0.600903 -1.712776 14 6 0 -2.001372 -0.253291 -1.121320 15 6 0 -2.294662 -0.304526 0.366719 16 1 0 -2.096865 -1.278504 -1.567635 17 1 0 -2.775148 0.386976 -1.631685 18 1 0 -3.253612 0.251548 0.567524 19 1 0 -2.471050 -1.368002 0.677797 20 1 0 -0.295933 0.190665 -2.464101 21 1 0 -0.442372 -1.937635 1.431777 22 1 0 -0.017107 -1.978831 -1.231846 23 1 0 -1.359528 0.187091 2.301355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396744 0.000000 3 C 2.389867 1.390195 0.000000 4 C 1.391711 2.392976 2.709272 0.000000 5 H 1.101281 2.170951 3.391574 2.172600 0.000000 6 H 2.165933 1.092251 2.162949 3.386836 2.505299 7 C 3.429828 2.905545 2.803683 3.778242 3.956630 8 C 3.061709 2.734680 2.180961 2.901219 3.885240 9 C 2.704392 3.056254 2.937832 2.163885 3.366872 10 C 2.880867 3.367205 3.749281 2.852067 3.067944 11 O 3.317841 3.277704 3.668613 3.733227 3.480823 12 O 3.447607 4.225701 4.818431 3.406214 3.279815 13 O 4.321921 3.501718 3.344451 4.857895 4.792286 14 C 2.884283 2.490922 1.490355 2.518688 3.980086 15 C 2.494598 2.888860 2.510684 1.485677 3.475830 16 H 3.847587 3.398401 2.157547 3.314343 4.947433 17 H 3.433416 2.954299 2.117336 3.233523 4.458262 18 H 3.003871 3.500366 3.272468 2.116718 3.844679 19 H 3.381600 3.812273 3.257711 2.148899 4.306604 20 H 3.389115 2.164174 1.102170 3.796985 4.302042 21 H 3.367071 3.911371 3.664527 2.393574 4.024498 22 H 3.884114 3.394980 2.409643 3.563546 4.817778 23 H 2.162757 3.393283 3.803836 1.102661 2.503791 6 7 8 9 10 6 H 0.000000 7 C 3.106507 0.000000 8 C 3.409854 1.487654 0.000000 9 C 3.860687 2.328124 1.406203 0.000000 10 C 3.849469 2.280670 2.329585 1.490034 0.000000 11 O 3.407156 1.410027 2.358825 2.359297 1.409418 12 O 4.629437 3.409027 3.537749 2.504018 1.220414 13 O 3.378800 1.220697 2.501789 3.536307 3.408813 14 C 3.461286 3.872076 2.732568 3.141578 4.337307 15 C 3.977410 4.282046 3.048974 2.727548 3.905275 16 H 4.306886 4.036008 2.755312 3.355351 4.711979 17 H 3.784715 4.818137 3.806093 4.229002 5.348484 18 H 4.528675 5.333007 4.157906 3.791307 4.858310 19 H 4.900367 4.556828 3.155481 2.688906 4.039342 20 H 2.501605 2.891263 2.563684 3.671923 4.414520 21 H 4.818553 3.345962 2.234707 1.093271 2.250729 22 H 4.091252 2.258843 1.092599 2.231803 3.357592 23 H 4.299310 4.496019 3.662349 2.571289 3.017925 11 12 13 14 15 11 O 0.000000 12 O 2.236753 0.000000 13 O 2.237066 4.442116 0.000000 14 C 4.660065 5.331290 4.585096 0.000000 15 C 4.660832 4.654413 5.264014 1.517532 0.000000 16 H 5.001627 5.779161 4.680556 1.122220 2.174737 17 H 5.617398 6.292494 5.399023 1.126562 2.168562 18 H 5.652150 5.470362 6.277021 2.162212 1.126555 19 H 4.938899 4.758856 5.597756 2.167948 1.121991 20 H 4.026664 5.552499 3.031318 2.215554 3.500524 21 H 3.343271 2.930216 4.530188 3.433046 2.689307 22 H 3.356619 4.544147 2.937428 2.631922 3.247454 23 H 4.171053 3.195877 5.646150 3.510072 2.204309 16 17 18 19 20 16 H 0.000000 17 H 1.799443 0.000000 18 H 2.870197 2.254726 0.000000 19 H 2.278155 2.916527 1.802084 0.000000 20 H 2.491076 2.622586 4.235837 4.126995 0.000000 21 H 3.488306 4.497829 3.666405 2.237968 4.441730 22 H 2.220046 3.655640 4.322879 3.168861 2.510559 23 H 4.202466 4.184822 2.568633 2.507934 4.882705 21 22 23 21 H 0.000000 22 H 2.697672 0.000000 23 H 2.472205 4.356239 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 -0.860246 -0.772504 1.403877 2 6 0 -0.838162 0.622620 1.467404 3 6 0 -1.284112 1.335209 0.360160 4 6 0 -1.320369 -1.370912 0.234666 5 1 0 -0.377112 -1.371290 2.191822 6 1 0 -0.339715 1.131589 2.295361 7 6 0 1.447489 1.155659 -0.245447 8 6 0 0.269924 0.699047 -1.031552 9 6 0 0.297978 -0.706856 -1.039061 10 6 0 1.481737 -1.124735 -0.236382 11 8 0 2.141192 0.027149 0.237686 12 8 0 1.979800 -2.197140 0.065763 13 8 0 1.918592 2.244491 0.041968 14 6 0 -2.401435 0.793923 -0.464312 15 6 0 -2.388405 -0.720063 -0.567163 16 1 0 -2.390705 1.249167 -1.489990 17 1 0 -3.363297 1.126204 0.018962 18 1 0 -3.376433 -1.117815 -0.200119 19 1 0 -2.302883 -1.022055 -1.644358 20 1 0 -1.097599 2.419144 0.288911 21 1 0 -0.097534 -1.358283 -1.822932 22 1 0 -0.192533 1.337490 -1.788055 23 1 0 -1.205250 -2.458479 0.093923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560090 0.8596939 0.6526731 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 468.7826304911 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999646 -0.026511 0.000450 -0.002054 Ang= -3.05 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) = -0.512351666468E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-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 -0.000731593 0.000073548 0.003702882 2 6 -0.002095168 -0.003577933 -0.000988846 3 6 -0.001554118 0.000236495 -0.002671198 4 6 0.000652518 0.004520467 0.003197769 5 1 -0.000220311 -0.000312630 -0.000084255 6 1 0.004243931 0.003637053 -0.001841430 7 6 0.000024280 0.000060353 -0.000042099 8 6 0.000970315 -0.001125183 0.002248597 9 6 0.000420063 -0.001359769 -0.001237556 10 6 0.000454772 -0.000308571 -0.000765376 11 8 0.000129337 -0.000525881 0.000169267 12 8 0.000036686 0.000243332 -0.000400359 13 8 -0.000081373 0.000350295 0.000458706 14 6 0.001576518 0.000549950 -0.003500715 15 6 -0.004453658 -0.001871393 0.000886823 16 1 0.000456382 -0.000010121 -0.000178475 17 1 -0.000121482 -0.000027949 -0.000017989 18 1 -0.000240229 -0.000150590 0.000460410 19 1 -0.000332423 -0.000508513 0.001048058 20 1 -0.000498943 0.000222836 -0.000272442 21 1 -0.000242722 0.000434091 -0.000057266 22 1 0.000920531 0.000071932 -0.000200860 23 1 0.000686683 -0.000621820 0.000086353 ------------------------------------------------------------------- Cartesian Forces: Max 0.004520467 RMS 0.001541967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005865932 RMS 0.000840146 Search for a saddle point. Step number 52 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 24 28 29 30 31 32 35 36 38 40 41 42 43 46 47 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07204 0.00125 0.00366 0.00855 0.01077 Eigenvalues --- 0.01259 0.01478 0.01664 0.01897 0.02313 Eigenvalues --- 0.02566 0.02822 0.03077 0.03357 0.03715 Eigenvalues --- 0.04030 0.04197 0.04385 0.04711 0.04784 Eigenvalues --- 0.05136 0.05340 0.05959 0.06230 0.06924 Eigenvalues --- 0.07157 0.07452 0.07773 0.08860 0.09660 Eigenvalues --- 0.10631 0.11355 0.12365 0.12428 0.12862 Eigenvalues --- 0.14299 0.15695 0.17251 0.24701 0.29816 Eigenvalues --- 0.30999 0.32889 0.34885 0.35360 0.36866 Eigenvalues --- 0.38236 0.39238 0.39396 0.39697 0.41116 Eigenvalues --- 0.41182 0.41502 0.42897 0.43946 0.45189 Eigenvalues --- 0.45926 0.46400 0.56373 0.66288 0.72344 Eigenvalues --- 0.79014 1.40093 1.40971 Eigenvectors required to have negative eigenvalues: R9 R6 D66 D68 D74 1 -0.50140 -0.49977 0.20729 -0.18450 -0.16195 D15 R1 D55 D9 D75 1 0.15303 -0.14988 0.13754 -0.12606 -0.12005 RFO step: Lambda0=1.372284668D-04 Lambda=-6.02157363D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03009915 RMS(Int)= 0.00038580 Iteration 2 RMS(Cart)= 0.00052383 RMS(Int)= 0.00012018 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63946 0.00385 0.00000 0.00025 0.00040 2.63986 R2 2.62995 -0.00027 0.00000 0.00190 0.00204 2.63199 R3 2.08112 -0.00035 0.00000 -0.00123 -0.00123 2.07989 R4 2.62709 0.00112 0.00000 0.00569 0.00569 2.63278 R5 2.06406 0.00587 0.00000 0.01696 0.01696 2.08102 R6 4.12142 0.00209 0.00000 -0.03396 -0.03399 4.08743 R7 2.81636 0.00021 0.00000 0.00017 0.00022 2.81658 R8 2.08280 0.00006 0.00000 0.00026 0.00026 2.08306 R9 4.08915 0.00191 0.00000 -0.00082 -0.00087 4.08828 R10 2.80752 0.00406 0.00000 0.01004 0.00997 2.81749 R11 2.08373 0.00008 0.00000 -0.00053 -0.00053 2.08320 R12 2.81126 0.00015 0.00000 0.00250 0.00252 2.81378 R13 2.66456 -0.00063 0.00000 -0.00219 -0.00217 2.66239 R14 2.30678 -0.00037 0.00000 -0.00024 -0.00024 2.30654 R15 2.65734 -0.00015 0.00000 0.00460 0.00448 2.66182 R16 2.06471 -0.00031 0.00000 0.00033 0.00033 2.06504 R17 2.81576 0.00014 0.00000 -0.00080 -0.00082 2.81494 R18 2.06598 -0.00015 0.00000 -0.00049 -0.00049 2.06549 R19 2.66341 -0.00066 0.00000 -0.00092 -0.00093 2.66248 R20 2.30625 -0.00032 0.00000 0.00024 0.00024 2.30649 R21 2.86772 0.00460 0.00000 0.00971 0.00969 2.87741 R22 2.12069 0.00004 0.00000 0.00013 0.00013 2.12082 R23 2.12889 0.00008 0.00000 -0.00073 -0.00073 2.12816 R24 2.12888 0.00021 0.00000 -0.00098 -0.00098 2.12790 R25 2.12026 0.00082 0.00000 0.00094 0.00094 2.12119 A1 2.06340 0.00016 0.00000 0.00008 0.00005 2.06345 A2 2.09857 0.00006 0.00000 0.00177 0.00177 2.10034 A3 2.10871 -0.00025 0.00000 -0.00187 -0.00185 2.10686 A4 2.06087 0.00008 0.00000 0.00267 0.00250 2.06337 A5 2.10265 -0.00028 0.00000 -0.00258 -0.00250 2.10015 A6 2.10747 0.00019 0.00000 -0.00025 -0.00017 2.10730 A7 1.70132 -0.00071 0.00000 -0.00921 -0.00933 1.69199 A8 2.08856 0.00023 0.00000 0.00149 0.00144 2.08999 A9 2.09590 0.00004 0.00000 -0.00153 -0.00143 2.09447 A10 1.64612 0.00014 0.00000 0.00956 0.00952 1.65564 A11 1.69616 0.00042 0.00000 0.01300 0.01313 1.70929 A12 2.03565 -0.00020 0.00000 -0.00481 -0.00493 2.03071 A13 1.68636 -0.00050 0.00000 0.00021 0.00010 1.68645 A14 2.09755 0.00041 0.00000 -0.00225 -0.00231 2.09524 A15 2.09072 -0.00009 0.00000 0.00251 0.00252 2.09323 A16 1.65642 -0.00029 0.00000 -0.00229 -0.00235 1.65408 A17 1.72083 0.00021 0.00000 -0.00710 -0.00697 1.71385 A18 2.02445 -0.00009 0.00000 0.00331 0.00334 2.02778 A19 1.90163 0.00018 0.00000 0.00075 0.00074 1.90237 A20 2.35136 0.00030 0.00000 0.00115 0.00115 2.35251 A21 2.03012 -0.00049 0.00000 -0.00187 -0.00187 2.02826 A22 1.70853 0.00003 0.00000 0.02752 0.02793 1.73645 A23 1.88520 0.00014 0.00000 -0.00435 -0.00488 1.88032 A24 1.54058 -0.00020 0.00000 0.00822 0.00846 1.54904 A25 1.86910 0.00005 0.00000 -0.00047 -0.00062 1.86848 A26 2.11947 -0.00032 0.00000 -0.01494 -0.01525 2.10422 A27 2.20056 0.00028 0.00000 0.00089 0.00085 2.20141 A28 1.86372 0.00083 0.00000 0.01110 0.01068 1.87440 A29 1.76298 -0.00006 0.00000 -0.00895 -0.00885 1.75413 A30 1.53942 -0.00049 0.00000 0.00609 0.00636 1.54578 A31 1.86854 -0.00055 0.00000 -0.00233 -0.00221 1.86632 A32 2.20475 0.00025 0.00000 -0.00250 -0.00258 2.20217 A33 2.10197 0.00020 0.00000 0.00028 0.00021 2.10219 A34 1.90044 0.00056 0.00000 0.00282 0.00274 1.90318 A35 2.35185 0.00001 0.00000 0.00025 0.00029 2.35214 A36 2.03078 -0.00057 0.00000 -0.00301 -0.00298 2.02780 A37 1.88458 -0.00024 0.00000 -0.00018 -0.00024 1.88435 A38 1.97512 0.00075 0.00000 0.00655 0.00642 1.98154 A39 1.92955 -0.00068 0.00000 -0.00701 -0.00696 1.92260 A40 1.87094 -0.00002 0.00000 0.00384 0.00388 1.87482 A41 1.92057 0.00004 0.00000 -0.00088 -0.00087 1.91971 A42 1.90781 -0.00028 0.00000 -0.00525 -0.00520 1.90261 A43 1.85521 0.00016 0.00000 0.00263 0.00261 1.85782 A44 1.98958 -0.00135 0.00000 -0.00690 -0.00715 1.98243 A45 1.87546 0.00027 0.00000 0.00086 0.00095 1.87641 A46 1.92351 -0.00002 0.00000 -0.00375 -0.00366 1.91985 A47 1.89930 0.00077 0.00000 0.00484 0.00492 1.90422 A48 1.91161 0.00082 0.00000 0.00673 0.00677 1.91838 A49 1.85941 -0.00044 0.00000 -0.00146 -0.00153 1.85788 D1 0.00567 0.00012 0.00000 -0.00220 -0.00223 0.00344 D2 -2.97000 0.00018 0.00000 -0.00112 -0.00108 -2.97108 D3 2.97938 -0.00014 0.00000 -0.00251 -0.00261 2.97677 D4 0.00371 -0.00009 0.00000 -0.00143 -0.00146 0.00225 D5 1.16424 -0.00046 0.00000 -0.01284 -0.01303 1.15122 D6 -0.57445 0.00010 0.00000 -0.00978 -0.00983 -0.58428 D7 2.97723 -0.00055 0.00000 -0.02045 -0.02055 2.95668 D8 -1.80846 -0.00022 0.00000 -0.01289 -0.01300 -1.82146 D9 2.73604 0.00033 0.00000 -0.00983 -0.00981 2.72623 D10 0.00453 -0.00031 0.00000 -0.02050 -0.02053 -0.01600 D11 -1.13362 -0.00001 0.00000 -0.01435 -0.01420 -1.14782 D12 0.60000 -0.00021 0.00000 -0.00832 -0.00830 0.59170 D13 -2.92807 -0.00007 0.00000 -0.02361 -0.02357 -2.95165 D14 1.84157 -0.00011 0.00000 -0.01566 -0.01558 1.82599 D15 -2.70799 -0.00032 0.00000 -0.00963 -0.00969 -2.71767 D16 0.04712 -0.00018 0.00000 -0.02492 -0.02495 0.02217 D17 -0.99431 -0.00001 0.00000 0.03460 0.03458 -0.95973 D18 0.94162 0.00009 0.00000 0.04394 0.04381 0.98543 D19 -3.11500 0.00034 0.00000 0.04715 0.04694 -3.06806 D20 -3.10088 -0.00015 0.00000 0.03272 0.03283 -3.06805 D21 -1.16495 -0.00005 0.00000 0.04206 0.04206 -1.12289 D22 1.06162 0.00020 0.00000 0.04527 0.04518 1.10680 D23 1.13055 -0.00003 0.00000 0.03393 0.03395 1.16450 D24 3.06648 0.00007 0.00000 0.04327 0.04317 3.10966 D25 -0.99014 0.00032 0.00000 0.04648 0.04630 -0.94383 D26 -0.60983 0.00030 0.00000 0.02916 0.02918 -0.58066 D27 -2.77326 0.00022 0.00000 0.03086 0.03094 -2.74232 D28 1.49491 0.00040 0.00000 0.02923 0.02929 1.52420 D29 1.15538 -0.00040 0.00000 0.02438 0.02425 1.17963 D30 -1.00805 -0.00048 0.00000 0.02608 0.02601 -0.98204 D31 -3.02306 -0.00030 0.00000 0.02445 0.02436 -2.99870 D32 2.90525 0.00011 0.00000 0.04328 0.04321 2.94846 D33 0.74182 0.00003 0.00000 0.04498 0.04497 0.78679 D34 -1.27319 0.00021 0.00000 0.04335 0.04332 -1.22987 D35 -1.06464 0.00011 0.00000 0.04286 0.04291 -1.02173 D36 0.88608 -0.00024 0.00000 0.04038 0.04037 0.92645 D37 2.99229 -0.00014 0.00000 0.04122 0.04118 3.03347 D38 1.05059 0.00039 0.00000 0.04017 0.04012 1.09071 D39 3.00131 0.00004 0.00000 0.03768 0.03759 3.03890 D40 -1.17567 0.00014 0.00000 0.03852 0.03840 -1.13727 D41 3.09694 0.00028 0.00000 0.04184 0.04186 3.13880 D42 -1.23552 -0.00007 0.00000 0.03935 0.03932 -1.19620 D43 0.87068 0.00003 0.00000 0.04019 0.04013 0.91082 D44 0.51446 -0.00017 0.00000 0.02969 0.02964 0.54410 D45 -1.59171 -0.00049 0.00000 0.02732 0.02727 -1.56444 D46 2.67209 -0.00011 0.00000 0.03055 0.03047 2.70256 D47 -1.24118 0.00051 0.00000 0.03128 0.03139 -1.20979 D48 2.93583 0.00019 0.00000 0.02891 0.02903 2.96485 D49 0.91645 0.00058 0.00000 0.03215 0.03223 0.94868 D50 -3.02227 0.00044 0.00000 0.03985 0.03985 -2.98242 D51 1.15474 0.00013 0.00000 0.03748 0.03748 1.19222 D52 -0.86464 0.00051 0.00000 0.04071 0.04069 -0.82396 D53 1.92027 0.00038 0.00000 0.02466 0.02443 1.94470 D54 -0.02873 0.00021 0.00000 0.01887 0.01896 -0.00977 D55 -2.74312 0.00011 0.00000 0.04890 0.04861 -2.69451 D56 -1.23480 0.00030 0.00000 0.02740 0.02727 -1.20753 D57 3.09939 0.00012 0.00000 0.02161 0.02179 3.12118 D58 0.38500 0.00002 0.00000 0.05164 0.05144 0.43644 D59 0.02889 -0.00012 0.00000 -0.01701 -0.01713 0.01176 D60 -3.10202 -0.00006 0.00000 -0.01920 -0.01940 -3.12142 D61 0.06903 -0.00027 0.00000 -0.04834 -0.04858 0.02046 D62 -1.80775 -0.00032 0.00000 -0.04194 -0.04213 -1.84988 D63 1.82189 -0.00014 0.00000 -0.03251 -0.03274 1.78915 D64 1.89358 -0.00016 0.00000 -0.01931 -0.01936 1.87422 D65 0.01680 -0.00022 0.00000 -0.01290 -0.01291 0.00389 D66 -2.63675 -0.00003 0.00000 -0.00347 -0.00353 -2.64027 D67 -1.70075 -0.00025 0.00000 -0.05616 -0.05625 -1.75699 D68 2.70566 -0.00030 0.00000 -0.04976 -0.04980 2.65586 D69 0.05211 -0.00012 0.00000 -0.04032 -0.04042 0.01170 D70 -1.94666 -0.00056 0.00000 -0.00488 -0.00456 -1.95122 D71 1.21221 -0.00056 0.00000 -0.00981 -0.00953 1.20269 D72 0.00037 0.00015 0.00000 0.00289 0.00283 0.00320 D73 -3.12394 0.00015 0.00000 -0.00204 -0.00213 -3.12608 D74 2.68840 0.00001 0.00000 -0.00675 -0.00679 2.68161 D75 -0.43591 0.00001 0.00000 -0.01168 -0.01176 -0.44766 D76 -0.01840 -0.00001 0.00000 0.00896 0.00907 -0.00933 D77 3.10949 -0.00001 0.00000 0.01289 0.01302 3.12252 D78 0.06032 0.00008 0.00000 -0.03617 -0.03619 0.02413 D79 2.15312 0.00010 0.00000 -0.03613 -0.03615 2.11697 D80 -2.10374 0.00046 0.00000 -0.03144 -0.03140 -2.13513 D81 2.22865 -0.00023 0.00000 -0.04125 -0.04128 2.18737 D82 -1.96173 -0.00022 0.00000 -0.04120 -0.04125 -2.00298 D83 0.06460 0.00014 0.00000 -0.03651 -0.03649 0.02811 D84 -2.02336 -0.00019 0.00000 -0.04162 -0.04163 -2.06499 D85 0.06945 -0.00017 0.00000 -0.04158 -0.04160 0.02785 D86 2.09578 0.00019 0.00000 -0.03689 -0.03684 2.05894 Item Value Threshold Converged? Maximum Force 0.005866 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.117730 0.001800 NO RMS Displacement 0.030135 0.001200 NO Predicted change in Energy=-2.594157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452682 1.356293 0.703314 2 6 0 -0.168472 1.354975 -0.664423 3 6 0 -0.680005 0.318758 -1.442632 4 6 0 -1.228564 0.319413 1.215902 5 1 0 0.055686 2.063603 1.376112 6 1 0 0.568105 2.060266 -1.080019 7 6 0 1.836668 -0.732047 -0.721590 8 6 0 0.463753 -1.277910 -0.536580 9 6 0 0.197067 -1.265357 0.846460 10 6 0 1.404434 -0.706042 1.516043 11 8 0 2.367649 -0.389663 0.537684 12 8 0 1.720967 -0.486652 2.674229 13 8 0 2.562725 -0.538603 -1.683471 14 6 0 -2.007283 -0.271308 -1.108474 15 6 0 -2.306986 -0.287544 0.384309 16 1 0 -2.085188 -1.309816 -1.526769 17 1 0 -2.791347 0.343483 -1.633403 18 1 0 -3.251498 0.294487 0.576917 19 1 0 -2.506948 -1.338955 0.722730 20 1 0 -0.332379 0.185186 -2.480126 21 1 0 -0.466229 -1.949526 1.381830 22 1 0 0.036535 -1.967321 -1.268941 23 1 0 -1.325645 0.192365 2.306626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396954 0.000000 3 C 2.394418 1.393206 0.000000 4 C 1.392789 2.394119 2.714538 0.000000 5 H 1.100628 2.171677 3.395739 2.171903 0.000000 6 H 2.172063 1.101227 2.173043 3.395562 2.509016 7 C 3.410665 2.894739 2.820945 3.775591 3.922742 8 C 3.052248 2.710745 2.162975 2.913172 3.871772 9 C 2.704758 3.046724 2.918667 2.163425 3.373795 10 C 2.891822 3.387662 3.761496 2.841535 3.083769 11 O 3.321154 3.304653 3.702932 3.727670 3.473708 12 O 3.464925 4.255369 4.833415 3.387654 3.310902 13 O 4.287196 3.476137 3.362791 4.849373 4.734740 14 C 2.889368 2.494636 1.490472 2.521523 3.985075 15 C 2.498481 2.893259 2.520393 1.490951 3.477611 16 H 3.840115 3.393899 2.152642 3.303094 4.938624 17 H 3.457655 2.973468 2.120087 3.249831 4.485709 18 H 2.996128 3.488641 3.269824 2.121599 3.834834 19 H 3.388915 3.827521 3.282457 2.151201 4.309454 20 H 3.394149 2.166114 1.102306 3.805494 4.306926 21 H 3.374760 3.898145 3.628828 2.399327 4.046928 22 H 3.895579 3.383064 2.402031 3.606116 4.821309 23 H 2.165040 3.393794 3.806542 1.102381 2.505086 6 7 8 9 10 6 H 0.000000 7 C 3.087837 0.000000 8 C 3.383731 1.488990 0.000000 9 C 3.861186 2.330556 1.408573 0.000000 10 C 3.884771 2.279145 2.329200 1.489600 0.000000 11 O 3.443469 1.408878 2.359628 2.360849 1.408924 12 O 4.680840 3.406639 3.537792 2.503876 1.220542 13 O 3.331183 1.220571 2.503520 3.539075 3.406840 14 C 3.474144 3.890748 2.728797 3.109512 4.326303 15 C 3.990315 4.311665 3.083157 2.727633 3.902640 16 H 4.312424 4.045131 2.734702 3.292853 4.669122 17 H 3.813068 4.838046 3.798369 4.203416 5.350241 18 H 4.522475 5.350638 4.185141 3.794519 4.853938 19 H 4.925500 4.617509 3.227174 2.707845 4.040895 20 H 2.507408 2.939138 2.559658 3.667501 4.447490 21 H 4.817569 3.348128 2.235225 1.093009 2.250254 22 H 4.066905 2.250772 1.092774 2.234601 3.349344 23 H 4.306356 4.474913 3.667080 2.564311 2.980853 11 12 13 14 15 11 O 0.000000 12 O 2.234375 0.000000 13 O 2.234673 4.438559 0.000000 14 C 4.675883 5.315550 4.613788 0.000000 15 C 4.678265 4.637649 5.296491 1.522658 0.000000 16 H 4.993636 5.728246 4.714065 1.122291 2.178635 17 H 5.645029 6.293313 5.426478 1.126176 2.168861 18 H 5.660779 5.452917 6.293535 2.169963 1.126038 19 H 4.969617 4.733924 5.668504 2.177807 1.122488 20 H 4.089961 5.588826 3.088714 2.212492 3.511058 21 H 3.343145 2.931573 4.534460 3.375334 2.673129 22 H 3.344696 4.536329 2.931673 2.660715 3.323699 23 H 4.136222 3.142935 5.619128 3.513194 2.211029 16 17 18 19 20 16 H 0.000000 17 H 1.800952 0.000000 18 H 2.891291 2.258242 0.000000 19 H 2.288881 2.909096 1.801041 0.000000 20 H 2.493242 2.605479 4.228323 4.160533 0.000000 21 H 3.389721 4.444737 3.666224 2.229741 4.414704 22 H 2.236179 3.670090 4.397059 3.291033 2.497270 23 H 4.186690 4.206536 2.590605 2.499829 4.888724 21 22 23 21 H 0.000000 22 H 2.698087 0.000000 23 H 2.486270 4.393684 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 -0.853364 -0.720410 1.427789 2 6 0 -0.841574 0.676395 1.444454 3 6 0 -1.294273 1.352617 0.313611 4 6 0 -1.313107 -1.361649 0.280048 5 1 0 -0.363686 -1.290166 2.232138 6 1 0 -0.340365 1.218570 2.261483 7 6 0 1.463093 1.143019 -0.243825 8 6 0 0.274892 0.702382 -1.025559 9 6 0 0.280876 -0.706177 -1.027615 10 6 0 1.470998 -1.136111 -0.241692 11 8 0 2.153978 0.006299 0.220374 12 8 0 1.958255 -2.213710 0.060106 13 8 0 1.943098 2.224819 0.054666 14 6 0 -2.401753 0.774957 -0.499596 15 6 0 -2.401267 -0.747329 -0.533250 16 1 0 -2.366876 1.181853 -1.544946 17 1 0 -3.371088 1.131674 -0.050801 18 1 0 -3.381600 -1.125218 -0.128146 19 1 0 -2.336492 -1.106283 -1.594822 20 1 0 -1.133735 2.439140 0.219948 21 1 0 -0.130563 -1.351944 -1.807597 22 1 0 -0.151254 1.346050 -1.799023 23 1 0 -1.174116 -2.449101 0.164402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577148 0.8577620 0.6508779 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 468.5965149652 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007419 -0.000558 0.002253 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514897649585E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 -0.000066979 0.000052861 0.000170536 2 6 0.000388503 0.000214255 -0.000656938 3 6 -0.000087207 0.000146105 0.000125348 4 6 -0.000273601 -0.000161990 0.000049126 5 1 0.000032635 0.000009372 0.000004102 6 1 -0.000204303 -0.000312986 0.000163304 7 6 -0.000036319 -0.000030037 0.000115855 8 6 0.000006316 0.000060721 0.000061807 9 6 0.000214294 0.000075073 -0.000272341 10 6 -0.000026499 -0.000094132 0.000121009 11 8 -0.000000664 -0.000008020 0.000080647 12 8 -0.000077671 0.000037487 0.000047932 13 8 -0.000032639 0.000035356 -0.000087023 14 6 -0.000057534 0.000045235 -0.000135923 15 6 0.000270621 -0.000027166 0.000376081 16 1 0.000066535 -0.000036345 0.000053378 17 1 0.000006880 -0.000016114 -0.000140708 18 1 0.000045141 0.000025736 -0.000016257 19 1 -0.000099310 -0.000009078 0.000049814 20 1 -0.000057108 0.000022201 -0.000016676 21 1 -0.000068309 0.000134854 -0.000034232 22 1 -0.000024530 -0.000042409 -0.000046009 23 1 0.000081748 -0.000120979 -0.000012830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656938 RMS 0.000148285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398736 RMS 0.000069131 Search for a saddle point. Step number 53 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 11 24 27 28 29 31 32 35 36 38 40 41 42 43 45 46 47 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06949 0.00068 0.00206 0.00795 0.01011 Eigenvalues --- 0.01304 0.01560 0.01669 0.01875 0.02298 Eigenvalues --- 0.02542 0.02811 0.03216 0.03378 0.03730 Eigenvalues --- 0.04055 0.04194 0.04395 0.04708 0.04764 Eigenvalues --- 0.05145 0.05367 0.05956 0.06239 0.06998 Eigenvalues --- 0.07140 0.07472 0.07789 0.08851 0.09694 Eigenvalues --- 0.10610 0.11359 0.12317 0.12440 0.12866 Eigenvalues --- 0.14323 0.15684 0.17314 0.24724 0.30007 Eigenvalues --- 0.31088 0.33595 0.34938 0.35395 0.37000 Eigenvalues --- 0.38262 0.39243 0.39403 0.39688 0.41122 Eigenvalues --- 0.41210 0.41521 0.42966 0.43960 0.45181 Eigenvalues --- 0.45929 0.46451 0.56345 0.66382 0.72394 Eigenvalues --- 0.78990 1.40095 1.40972 Eigenvectors required to have negative eigenvalues: R9 R6 D66 D68 D74 1 -0.50111 -0.49680 0.21473 -0.18396 -0.17282 D15 R1 D55 D75 D9 1 0.15045 -0.14834 0.14068 -0.13219 -0.13190 RFO step: Lambda0=2.060375194D-07 Lambda=-6.16463057D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03208755 RMS(Int)= 0.00038193 Iteration 2 RMS(Cart)= 0.00054461 RMS(Int)= 0.00012266 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63986 0.00032 0.00000 0.00025 0.00035 2.64021 R2 2.63199 0.00015 0.00000 0.00276 0.00282 2.63481 R3 2.07989 0.00002 0.00000 0.00003 0.00003 2.07991 R4 2.63278 -0.00016 0.00000 0.00060 0.00064 2.63341 R5 2.08102 -0.00040 0.00000 -0.00456 -0.00456 2.07646 R6 4.08743 0.00002 0.00000 -0.00780 -0.00782 4.07961 R7 2.81658 -0.00001 0.00000 0.00055 0.00056 2.81714 R8 2.08306 -0.00001 0.00000 0.00010 0.00010 2.08316 R9 4.08828 -0.00015 0.00000 -0.00809 -0.00811 4.08017 R10 2.81749 -0.00024 0.00000 -0.00286 -0.00289 2.81460 R11 2.08320 -0.00001 0.00000 -0.00001 -0.00001 2.08318 R12 2.81378 -0.00004 0.00000 0.00104 0.00104 2.81482 R13 2.66239 0.00011 0.00000 0.00002 0.00006 2.66245 R14 2.30654 0.00005 0.00000 0.00014 0.00014 2.30669 R15 2.66182 -0.00012 0.00000 0.00202 0.00190 2.66372 R16 2.06504 0.00007 0.00000 0.00087 0.00087 2.06591 R17 2.81494 -0.00008 0.00000 -0.00181 -0.00183 2.81311 R18 2.06549 -0.00006 0.00000 -0.00059 -0.00059 2.06490 R19 2.66248 -0.00001 0.00000 -0.00011 -0.00008 2.66240 R20 2.30649 0.00003 0.00000 0.00012 0.00012 2.30661 R21 2.87741 0.00025 0.00000 0.00215 0.00212 2.87953 R22 2.12082 0.00001 0.00000 0.00008 0.00008 2.12090 R23 2.12816 0.00005 0.00000 -0.00008 -0.00008 2.12808 R24 2.12790 -0.00003 0.00000 0.00028 0.00028 2.12819 R25 2.12119 0.00004 0.00000 -0.00005 -0.00005 2.12115 A1 2.06345 -0.00001 0.00000 0.00057 0.00048 2.06393 A2 2.10034 -0.00001 0.00000 -0.00022 -0.00020 2.10013 A3 2.10686 0.00002 0.00000 -0.00128 -0.00125 2.10561 A4 2.06337 -0.00006 0.00000 -0.00160 -0.00170 2.06167 A5 2.10015 0.00003 0.00000 0.00202 0.00205 2.10221 A6 2.10730 0.00002 0.00000 -0.00090 -0.00085 2.10645 A7 1.69199 -0.00003 0.00000 -0.00661 -0.00674 1.68525 A8 2.08999 0.00008 0.00000 0.00374 0.00374 2.09373 A9 2.09447 -0.00006 0.00000 0.00100 0.00103 2.09550 A10 1.65564 -0.00004 0.00000 0.00388 0.00378 1.65941 A11 1.70929 0.00004 0.00000 0.00044 0.00064 1.70993 A12 2.03071 -0.00001 0.00000 -0.00376 -0.00376 2.02695 A13 1.68645 -0.00005 0.00000 0.00993 0.00981 1.69626 A14 2.09524 0.00001 0.00000 -0.00394 -0.00395 2.09129 A15 2.09323 0.00005 0.00000 0.00122 0.00124 2.09448 A16 1.65408 0.00001 0.00000 -0.00331 -0.00342 1.65065 A17 1.71385 -0.00003 0.00000 -0.00449 -0.00430 1.70955 A18 2.02778 -0.00003 0.00000 0.00173 0.00174 2.02952 A19 1.90237 0.00000 0.00000 0.00149 0.00145 1.90382 A20 2.35251 -0.00007 0.00000 -0.00182 -0.00181 2.35070 A21 2.02826 0.00007 0.00000 0.00031 0.00033 2.02859 A22 1.73645 0.00000 0.00000 0.02132 0.02160 1.75806 A23 1.88032 0.00003 0.00000 -0.00341 -0.00396 1.87636 A24 1.54904 -0.00002 0.00000 -0.00746 -0.00726 1.54177 A25 1.86848 -0.00004 0.00000 -0.00345 -0.00346 1.86502 A26 2.10422 0.00006 0.00000 -0.00181 -0.00184 2.10238 A27 2.20141 -0.00002 0.00000 0.00125 0.00129 2.20270 A28 1.87440 0.00005 0.00000 0.00479 0.00425 1.87865 A29 1.75413 -0.00006 0.00000 -0.01943 -0.01919 1.73494 A30 1.54578 -0.00006 0.00000 0.00188 0.00209 1.54787 A31 1.86632 0.00011 0.00000 0.00290 0.00292 1.86925 A32 2.20217 -0.00002 0.00000 0.00179 0.00182 2.20398 A33 2.10219 -0.00006 0.00000 0.00080 0.00072 2.10290 A34 1.90318 -0.00005 0.00000 -0.00118 -0.00126 1.90193 A35 2.35214 -0.00006 0.00000 -0.00055 -0.00052 2.35162 A36 2.02780 0.00011 0.00000 0.00170 0.00173 2.02954 A37 1.88435 -0.00003 0.00000 0.00020 0.00019 1.88454 A38 1.98154 -0.00003 0.00000 0.00102 0.00084 1.98239 A39 1.92260 0.00002 0.00000 -0.00212 -0.00206 1.92054 A40 1.87482 -0.00006 0.00000 -0.00021 -0.00017 1.87466 A41 1.91971 -0.00003 0.00000 -0.00223 -0.00225 1.91745 A42 1.90261 0.00011 0.00000 0.00216 0.00229 1.90490 A43 1.85782 0.00000 0.00000 0.00155 0.00152 1.85934 A44 1.98243 0.00003 0.00000 -0.00129 -0.00152 1.98091 A45 1.87641 -0.00001 0.00000 -0.00075 -0.00068 1.87573 A46 1.91985 -0.00001 0.00000 0.00396 0.00404 1.92389 A47 1.90422 -0.00001 0.00000 -0.00021 -0.00008 1.90414 A48 1.91838 0.00001 0.00000 0.00056 0.00056 1.91895 A49 1.85788 -0.00001 0.00000 -0.00245 -0.00249 1.85540 D1 0.00344 0.00002 0.00000 -0.00581 -0.00581 -0.00237 D2 -2.97108 0.00005 0.00000 -0.00248 -0.00241 -2.97349 D3 2.97677 -0.00001 0.00000 -0.01217 -0.01226 2.96452 D4 0.00225 0.00002 0.00000 -0.00884 -0.00885 -0.00660 D5 1.15122 0.00000 0.00000 -0.00606 -0.00631 1.14491 D6 -0.58428 0.00001 0.00000 -0.00734 -0.00735 -0.59162 D7 2.95668 -0.00005 0.00000 -0.00490 -0.00498 2.95170 D8 -1.82146 0.00003 0.00000 0.00022 0.00005 -1.82141 D9 2.72623 0.00004 0.00000 -0.00106 -0.00099 2.72524 D10 -0.01600 -0.00002 0.00000 0.00137 0.00138 -0.01462 D11 -1.14782 0.00002 0.00000 -0.00423 -0.00400 -1.15182 D12 0.59170 -0.00003 0.00000 -0.00282 -0.00281 0.58888 D13 -2.95165 0.00001 0.00000 -0.00090 -0.00082 -2.95247 D14 1.82599 -0.00001 0.00000 -0.00728 -0.00713 1.81886 D15 -2.71767 -0.00006 0.00000 -0.00586 -0.00594 -2.72362 D16 0.02217 -0.00002 0.00000 -0.00395 -0.00395 0.01821 D17 -0.95973 0.00012 0.00000 0.04342 0.04338 -0.91635 D18 0.98543 0.00009 0.00000 0.04733 0.04723 1.03266 D19 -3.06806 0.00007 0.00000 0.04503 0.04500 -3.02306 D20 -3.06805 0.00005 0.00000 0.03999 0.04000 -3.02805 D21 -1.12289 0.00002 0.00000 0.04390 0.04386 -1.07903 D22 1.10680 0.00000 0.00000 0.04160 0.04162 1.14842 D23 1.16450 0.00007 0.00000 0.04298 0.04298 1.20748 D24 3.10966 0.00003 0.00000 0.04689 0.04684 -3.12669 D25 -0.94383 0.00001 0.00000 0.04459 0.04460 -0.89923 D26 -0.58066 -0.00002 0.00000 0.02427 0.02424 -0.55642 D27 -2.74232 0.00004 0.00000 0.02808 0.02816 -2.71416 D28 1.52420 0.00007 0.00000 0.02747 0.02752 1.55173 D29 1.17963 -0.00006 0.00000 0.01960 0.01935 1.19898 D30 -0.98204 0.00000 0.00000 0.02342 0.02328 -0.95876 D31 -2.99870 0.00003 0.00000 0.02281 0.02264 -2.97606 D32 2.94846 -0.00003 0.00000 0.02143 0.02133 2.96979 D33 0.78679 0.00002 0.00000 0.02524 0.02525 0.81205 D34 -1.22987 0.00005 0.00000 0.02463 0.02462 -1.20525 D35 -1.02173 0.00000 0.00000 0.04743 0.04749 -0.97424 D36 0.92645 0.00012 0.00000 0.04418 0.04418 0.97063 D37 3.03347 0.00004 0.00000 0.04381 0.04384 3.07731 D38 1.09071 0.00000 0.00000 0.04446 0.04445 1.13517 D39 3.03890 0.00012 0.00000 0.04121 0.04114 3.08004 D40 -1.13727 0.00004 0.00000 0.04083 0.04080 -1.09647 D41 3.13880 -0.00003 0.00000 0.04479 0.04483 -3.09956 D42 -1.19620 0.00009 0.00000 0.04155 0.04152 -1.15468 D43 0.91082 0.00000 0.00000 0.04117 0.04118 0.95199 D44 0.54410 -0.00002 0.00000 0.02869 0.02871 0.57281 D45 -1.56444 -0.00002 0.00000 0.03028 0.03023 -1.53422 D46 2.70256 0.00000 0.00000 0.03153 0.03144 2.73400 D47 -1.20979 0.00002 0.00000 0.01981 0.02005 -1.18973 D48 2.96485 0.00002 0.00000 0.02141 0.02157 2.98643 D49 0.94868 0.00005 0.00000 0.02265 0.02279 0.97146 D50 -2.98242 0.00005 0.00000 0.02629 0.02638 -2.95604 D51 1.19222 0.00005 0.00000 0.02788 0.02790 1.22012 D52 -0.82396 0.00008 0.00000 0.02913 0.02911 -0.79485 D53 1.94470 0.00002 0.00000 0.00999 0.00958 1.95428 D54 -0.00977 -0.00001 0.00000 0.00626 0.00633 -0.00345 D55 -2.69451 0.00000 0.00000 0.01368 0.01365 -2.68087 D56 -1.20753 0.00004 0.00000 0.00643 0.00610 -1.20144 D57 3.12118 0.00001 0.00000 0.00270 0.00284 3.12402 D58 0.43644 0.00002 0.00000 0.01012 0.01016 0.44660 D59 0.01176 0.00001 0.00000 0.00333 0.00320 0.01495 D60 -3.12142 -0.00001 0.00000 0.00616 0.00597 -3.11544 D61 0.02046 0.00001 0.00000 -0.05256 -0.05260 -0.03214 D62 -1.84988 0.00001 0.00000 -0.03387 -0.03396 -1.88383 D63 1.78915 -0.00004 0.00000 -0.04537 -0.04552 1.74363 D64 1.87422 0.00001 0.00000 -0.03138 -0.03133 1.84289 D65 0.00389 0.00001 0.00000 -0.01269 -0.01269 -0.00880 D66 -2.64027 -0.00005 0.00000 -0.02419 -0.02425 -2.66452 D67 -1.75699 0.00002 0.00000 -0.04048 -0.04037 -1.79737 D68 2.65586 0.00002 0.00000 -0.02179 -0.02173 2.63413 D69 0.01170 -0.00003 0.00000 -0.03329 -0.03329 -0.02159 D70 -1.95122 -0.00007 0.00000 0.01685 0.01726 -1.93396 D71 1.20269 -0.00009 0.00000 0.02046 0.02079 1.22348 D72 0.00320 0.00000 0.00000 0.01519 0.01513 0.01833 D73 -3.12608 -0.00003 0.00000 0.01880 0.01866 -3.10742 D74 2.68161 0.00006 0.00000 0.02619 0.02621 2.70782 D75 -0.44766 0.00003 0.00000 0.02979 0.02974 -0.41792 D76 -0.00933 0.00000 0.00000 -0.01124 -0.01111 -0.02044 D77 3.12252 0.00002 0.00000 -0.01411 -0.01392 3.10860 D78 0.02413 -0.00001 0.00000 -0.03554 -0.03554 -0.01141 D79 2.11697 -0.00002 0.00000 -0.03747 -0.03744 2.07952 D80 -2.13513 -0.00003 0.00000 -0.04023 -0.04016 -2.17530 D81 2.18737 -0.00004 0.00000 -0.03929 -0.03935 2.14802 D82 -2.00298 -0.00004 0.00000 -0.04122 -0.04126 -2.04423 D83 0.02811 -0.00006 0.00000 -0.04398 -0.04398 -0.01587 D84 -2.06499 0.00000 0.00000 -0.03744 -0.03748 -2.10246 D85 0.02785 0.00000 0.00000 -0.03937 -0.03938 -0.01153 D86 2.05894 -0.00001 0.00000 -0.04213 -0.04210 2.01684 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.132684 0.001800 NO RMS Displacement 0.032087 0.001200 NO Predicted change in Energy=-3.299970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438185 1.360160 0.684407 2 6 0 -0.175932 1.354299 -0.687885 3 6 0 -0.696562 0.311491 -1.451728 4 6 0 -1.207996 0.325145 1.213703 5 1 0 0.086502 2.064723 1.347513 6 1 0 0.551241 2.056371 -1.118822 7 6 0 1.850929 -0.699719 -0.700493 8 6 0 0.479106 -1.261613 -0.555224 9 6 0 0.187132 -1.275910 0.823710 10 6 0 1.381149 -0.735444 1.529575 11 8 0 2.356743 -0.383667 0.575942 12 8 0 1.679810 -0.556865 2.699526 13 8 0 2.592981 -0.479941 -1.644438 14 6 0 -2.013764 -0.287937 -1.093885 15 6 0 -2.304477 -0.272315 0.401826 16 1 0 -2.076802 -1.338531 -1.483639 17 1 0 -2.809139 0.301322 -1.630843 18 1 0 -3.234088 0.334835 0.590215 19 1 0 -2.529539 -1.312338 0.759069 20 1 0 -0.367300 0.173035 -2.494614 21 1 0 -0.495169 -1.960743 1.333075 22 1 0 0.078205 -1.946305 -1.307312 23 1 0 -1.284482 0.198032 2.306049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397139 0.000000 3 C 2.393646 1.393542 0.000000 4 C 1.394280 2.395902 2.714088 0.000000 5 H 1.100643 2.171732 3.394519 2.172500 0.000000 6 H 2.171476 1.098814 2.170817 3.395987 2.509753 7 C 3.376551 2.885709 2.841938 3.751202 3.866480 8 C 3.041678 2.699939 2.158836 2.914313 3.852150 9 C 2.712801 3.055279 2.911765 2.159133 3.382946 10 C 2.901007 3.421791 3.781683 2.815723 3.090339 11 O 3.296107 3.321479 3.730598 3.690057 3.426942 12 O 3.495939 4.309394 4.861491 3.365269 3.352506 13 O 4.242342 3.456343 3.388894 4.823335 4.659348 14 C 2.891538 2.497879 1.490767 2.519939 3.988301 15 C 2.495570 2.892066 2.522277 1.489421 3.474601 16 H 3.829937 3.390849 2.151430 3.286075 4.927214 17 H 3.478929 2.988597 2.120181 3.264302 4.512751 18 H 2.979469 3.467732 3.257164 2.119878 3.819991 19 H 3.394345 3.839804 3.299128 2.152794 4.312131 20 H 3.394181 2.167089 1.102358 3.805459 4.306548 21 H 3.384141 3.895599 3.599824 2.397427 4.067299 22 H 3.894395 3.367827 2.391393 3.628955 4.810042 23 H 2.167136 3.395508 3.805182 1.102374 2.506575 6 7 8 9 10 6 H 0.000000 7 C 3.075747 0.000000 8 C 3.366284 1.489539 0.000000 9 C 3.874287 2.328821 1.409579 0.000000 10 C 3.936621 2.279292 2.331721 1.488632 0.000000 11 O 3.476470 1.408908 2.361323 2.358961 1.408882 12 O 4.762610 3.407318 3.540022 2.502758 1.220604 13 O 3.298159 1.220646 2.503172 3.537433 3.407078 14 C 3.475004 3.906428 2.729946 3.081753 4.313727 15 C 3.986261 4.320322 3.105316 2.719063 3.882028 16 H 4.308719 4.055671 2.720393 3.233137 4.626078 17 H 3.825509 4.856323 3.796351 4.182121 5.349920 18 H 4.495910 5.347302 4.201011 3.788637 4.829939 19 H 4.936180 4.657695 3.283578 2.717684 4.027402 20 H 2.506686 2.983473 2.556531 3.663074 4.480681 21 H 4.821200 3.351083 2.236888 1.092696 2.249564 22 H 4.034936 2.250501 1.093234 2.236638 3.348399 23 H 4.307324 4.435769 3.664381 2.556459 2.929143 11 12 13 14 15 11 O 0.000000 12 O 2.235586 0.000000 13 O 2.234986 4.439575 0.000000 14 C 4.679617 5.301393 4.643499 0.000000 15 C 4.665800 4.608138 5.311817 1.523781 0.000000 16 H 4.980960 5.676442 4.750780 1.122332 2.177987 17 H 5.659103 6.295970 5.458339 1.126132 2.171517 18 H 5.636829 5.421321 6.293829 2.170997 1.126188 19 H 4.977119 4.696246 5.719261 2.179187 1.122463 20 H 4.142299 5.630497 3.148403 2.210289 3.512884 21 H 3.345717 2.927216 4.538175 3.315802 2.644165 22 H 3.343683 4.533258 2.930525 2.678072 3.376472 23 H 4.073102 3.084107 5.576802 3.511064 2.210810 16 17 18 19 20 16 H 0.000000 17 H 1.801972 0.000000 18 H 2.905225 2.261593 0.000000 19 H 2.288098 2.897197 1.799467 0.000000 20 H 2.495856 2.593287 4.214359 4.179480 0.000000 21 H 3.289770 4.388189 3.650096 2.211012 4.384126 22 H 2.246005 3.673317 4.446965 3.387059 2.469770 23 H 4.165397 4.223075 2.600725 2.494902 4.887556 21 22 23 21 H 0.000000 22 H 2.701964 0.000000 23 H 2.495997 4.417179 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 -0.836864 -0.657645 1.454117 2 6 0 -0.860243 0.738884 1.420072 3 6 0 -1.324066 1.360084 0.262082 4 6 0 -1.281048 -1.352811 0.330079 5 1 0 -0.327452 -1.185132 2.274891 6 1 0 -0.376212 1.323425 2.214690 7 6 0 1.463866 1.138881 -0.243007 8 6 0 0.276278 0.701842 -1.028728 9 6 0 0.276096 -0.707706 -1.019364 10 6 0 1.468204 -1.140405 -0.239828 11 8 0 2.150041 0.001175 0.225834 12 8 0 1.958790 -2.219397 0.051676 13 8 0 1.947154 2.220163 0.052356 14 6 0 -2.409347 0.725902 -0.539395 15 6 0 -2.390247 -0.797084 -0.494070 16 1 0 -2.356023 1.076397 -1.604261 17 1 0 -3.390928 1.095272 -0.129229 18 1 0 -3.357966 -1.164713 -0.050597 19 1 0 -2.344089 -1.210667 -1.536539 20 1 0 -1.192229 2.446206 0.127358 21 1 0 -0.152104 -1.359316 -1.784891 22 1 0 -0.135624 1.342451 -1.813022 23 1 0 -1.111021 -2.439113 0.250918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575273 0.8583447 0.6510538 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 468.6549598795 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.010097 -0.000022 -0.002361 Ang= 1.19 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) = -0.514585306633E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-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 0.000207051 -0.000458707 0.000038440 2 6 -0.000894015 -0.000794830 0.001246514 3 6 0.000172472 -0.000751202 0.000152387 4 6 0.000955390 0.000184349 -0.000152257 5 1 -0.000199418 0.000193876 -0.000069077 6 1 0.000751516 0.000856780 -0.000358220 7 6 0.000230555 -0.000294020 -0.000352957 8 6 -0.000559519 0.000345345 0.000392768 9 6 -0.000424823 0.000777666 -0.000013718 10 6 0.000085126 -0.000346264 -0.000331943 11 8 0.000277176 -0.000091172 -0.000083218 12 8 -0.000041732 0.000359981 -0.000101060 13 8 -0.000080998 0.000168917 0.000174148 14 6 0.000061790 0.000046962 0.000443309 15 6 -0.000989369 0.000088424 -0.001015946 16 1 -0.000024735 -0.000014269 -0.000110433 17 1 -0.000041938 -0.000130454 0.000153966 18 1 -0.000017726 0.000095577 -0.000127004 19 1 0.000113005 0.000007490 -0.000021399 20 1 0.000049141 0.000263639 -0.000040582 21 1 0.000266390 -0.000579535 -0.000132590 22 1 0.000083760 -0.000088855 0.000264684 23 1 0.000020902 0.000160302 0.000044190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246514 RMS 0.000407100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001185254 RMS 0.000184550 Search for a saddle point. Step number 54 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 11 12 24 27 28 29 32 36 37 40 41 42 43 45 46 47 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06754 0.00127 0.00406 0.00872 0.01034 Eigenvalues --- 0.01326 0.01526 0.01652 0.01863 0.02303 Eigenvalues --- 0.02565 0.02815 0.03232 0.03363 0.03677 Eigenvalues --- 0.04063 0.04180 0.04420 0.04709 0.04765 Eigenvalues --- 0.05153 0.05362 0.05955 0.06258 0.06999 Eigenvalues --- 0.07151 0.07476 0.07810 0.08843 0.09680 Eigenvalues --- 0.10601 0.11349 0.12302 0.12443 0.12873 Eigenvalues --- 0.14316 0.15702 0.17368 0.24736 0.30061 Eigenvalues --- 0.31109 0.33622 0.34974 0.35414 0.37041 Eigenvalues --- 0.38270 0.39242 0.39404 0.39680 0.41125 Eigenvalues --- 0.41199 0.41525 0.42973 0.43960 0.45187 Eigenvalues --- 0.45916 0.46491 0.56349 0.66421 0.72406 Eigenvalues --- 0.78997 1.40094 1.40974 Eigenvectors required to have negative eigenvalues: R9 R6 D66 D68 D74 1 -0.50209 -0.50072 0.20636 -0.18900 -0.16469 D15 R1 D55 D9 D75 1 0.15553 -0.14813 0.14201 -0.13035 -0.12215 RFO step: Lambda0=3.219038135D-06 Lambda=-9.40636352D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01826392 RMS(Int)= 0.00012624 Iteration 2 RMS(Cart)= 0.00017541 RMS(Int)= 0.00004264 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64021 -0.00064 0.00000 0.00015 0.00017 2.64038 R2 2.63481 -0.00056 0.00000 -0.00227 -0.00226 2.63255 R3 2.07991 -0.00001 0.00000 -0.00005 -0.00005 2.07986 R4 2.63341 0.00025 0.00000 -0.00084 -0.00083 2.63259 R5 2.07646 0.00119 0.00000 0.00335 0.00335 2.07980 R6 4.07961 -0.00031 0.00000 0.00600 0.00600 4.08561 R7 2.81714 -0.00002 0.00000 -0.00036 -0.00035 2.81679 R8 2.08316 0.00002 0.00000 0.00001 0.00001 2.08317 R9 4.08017 -0.00001 0.00000 0.00640 0.00639 4.08656 R10 2.81460 0.00084 0.00000 0.00215 0.00214 2.81674 R11 2.08318 0.00002 0.00000 -0.00003 -0.00003 2.08315 R12 2.81482 0.00016 0.00000 -0.00053 -0.00053 2.81429 R13 2.66245 -0.00016 0.00000 0.00006 0.00008 2.66253 R14 2.30669 -0.00015 0.00000 -0.00014 -0.00014 2.30654 R15 2.66372 -0.00044 0.00000 -0.00189 -0.00192 2.66179 R16 2.06591 -0.00016 0.00000 -0.00052 -0.00052 2.06539 R17 2.81311 0.00005 0.00000 0.00112 0.00111 2.81422 R18 2.06490 0.00014 0.00000 0.00043 0.00043 2.06532 R19 2.66240 0.00008 0.00000 0.00018 0.00019 2.66259 R20 2.30661 -0.00005 0.00000 -0.00006 -0.00006 2.30654 R21 2.87953 -0.00070 0.00000 -0.00144 -0.00144 2.87808 R22 2.12090 0.00005 0.00000 0.00018 0.00018 2.12108 R23 2.12808 -0.00011 0.00000 -0.00006 -0.00006 2.12802 R24 2.12819 0.00004 0.00000 -0.00013 -0.00013 2.12806 R25 2.12115 -0.00004 0.00000 -0.00009 -0.00009 2.12106 A1 2.06393 -0.00003 0.00000 -0.00067 -0.00069 2.06325 A2 2.10013 -0.00004 0.00000 -0.00005 -0.00006 2.10007 A3 2.10561 0.00009 0.00000 0.00160 0.00160 2.10721 A4 2.06167 0.00008 0.00000 0.00162 0.00160 2.06327 A5 2.10221 -0.00018 0.00000 -0.00206 -0.00205 2.10015 A6 2.10645 0.00011 0.00000 0.00070 0.00071 2.10715 A7 1.68525 -0.00014 0.00000 0.00371 0.00365 1.68890 A8 2.09373 -0.00003 0.00000 -0.00073 -0.00072 2.09302 A9 2.09550 0.00003 0.00000 -0.00155 -0.00155 2.09395 A10 1.65941 0.00024 0.00000 -0.00429 -0.00433 1.65508 A11 1.70993 0.00001 0.00000 0.00118 0.00126 1.71119 A12 2.02695 -0.00004 0.00000 0.00200 0.00199 2.02894 A13 1.69626 -0.00007 0.00000 -0.00708 -0.00712 1.68914 A14 2.09129 0.00006 0.00000 0.00143 0.00145 2.09274 A15 2.09448 -0.00017 0.00000 -0.00042 -0.00043 2.09405 A16 1.65065 0.00011 0.00000 0.00448 0.00444 1.65509 A17 1.70955 0.00008 0.00000 0.00132 0.00139 1.71094 A18 2.02952 0.00008 0.00000 -0.00040 -0.00041 2.02911 A19 1.90382 -0.00001 0.00000 -0.00107 -0.00109 1.90274 A20 2.35070 0.00013 0.00000 0.00131 0.00131 2.35201 A21 2.02859 -0.00012 0.00000 -0.00020 -0.00019 2.02839 A22 1.75806 -0.00008 0.00000 -0.01147 -0.01138 1.74668 A23 1.87636 -0.00004 0.00000 0.00148 0.00129 1.87765 A24 1.54177 0.00012 0.00000 0.00482 0.00488 1.54666 A25 1.86502 0.00015 0.00000 0.00241 0.00240 1.86742 A26 2.10238 -0.00013 0.00000 0.00065 0.00065 2.10302 A27 2.20270 -0.00005 0.00000 -0.00115 -0.00113 2.20157 A28 1.87865 0.00001 0.00000 -0.00096 -0.00115 1.87750 A29 1.73494 -0.00001 0.00000 0.01131 0.01139 1.74633 A30 1.54787 0.00019 0.00000 -0.00144 -0.00136 1.54650 A31 1.86925 -0.00013 0.00000 -0.00174 -0.00175 1.86750 A32 2.20398 -0.00013 0.00000 -0.00218 -0.00217 2.20181 A33 2.10290 0.00018 0.00000 0.00014 0.00011 2.10301 A34 1.90193 0.00015 0.00000 0.00081 0.00078 1.90270 A35 2.35162 0.00007 0.00000 0.00040 0.00041 2.35204 A36 2.02954 -0.00022 0.00000 -0.00115 -0.00114 2.02840 A37 1.88454 -0.00016 0.00000 -0.00015 -0.00017 1.88437 A38 1.98239 0.00002 0.00000 -0.00041 -0.00042 1.98196 A39 1.92054 -0.00006 0.00000 0.00067 0.00068 1.92122 A40 1.87466 0.00013 0.00000 0.00089 0.00089 1.87555 A41 1.91745 0.00011 0.00000 0.00135 0.00132 1.91878 A42 1.90490 -0.00017 0.00000 -0.00110 -0.00107 1.90383 A43 1.85934 -0.00003 0.00000 -0.00152 -0.00152 1.85782 A44 1.98091 -0.00014 0.00000 0.00110 0.00106 1.98197 A45 1.87573 0.00010 0.00000 -0.00039 -0.00038 1.87536 A46 1.92389 0.00001 0.00000 -0.00245 -0.00244 1.92144 A47 1.90414 0.00001 0.00000 -0.00046 -0.00042 1.90372 A48 1.91895 0.00000 0.00000 -0.00003 -0.00005 1.91890 A49 1.85540 0.00004 0.00000 0.00235 0.00234 1.85774 D1 -0.00237 -0.00001 0.00000 0.00235 0.00235 -0.00003 D2 -2.97349 -0.00009 0.00000 0.00054 0.00058 -2.97291 D3 2.96452 0.00013 0.00000 0.00811 0.00807 2.97259 D4 -0.00660 0.00005 0.00000 0.00631 0.00630 -0.00030 D5 1.14491 0.00005 0.00000 0.00457 0.00447 1.14938 D6 -0.59162 -0.00005 0.00000 0.00324 0.00323 -0.58839 D7 2.95170 0.00005 0.00000 0.00160 0.00157 2.95327 D8 -1.82141 -0.00008 0.00000 -0.00104 -0.00111 -1.82252 D9 2.72524 -0.00017 0.00000 -0.00237 -0.00235 2.72290 D10 -0.01462 -0.00008 0.00000 -0.00401 -0.00401 -0.01863 D11 -1.15182 -0.00011 0.00000 0.00191 0.00200 -1.14982 D12 0.58888 0.00008 0.00000 -0.00105 -0.00104 0.58785 D13 -2.95247 -0.00005 0.00000 -0.00140 -0.00136 -2.95383 D14 1.81886 -0.00006 0.00000 0.00344 0.00349 1.82236 D15 -2.72362 0.00013 0.00000 0.00048 0.00046 -2.72316 D16 0.01821 0.00000 0.00000 0.00013 0.00013 0.01835 D17 -0.91635 -0.00023 0.00000 -0.02633 -0.02634 -0.94269 D18 1.03266 -0.00010 0.00000 -0.02796 -0.02798 1.00468 D19 -3.02306 -0.00012 0.00000 -0.02707 -0.02707 -3.05014 D20 -3.02805 -0.00022 0.00000 -0.02542 -0.02542 -3.05346 D21 -1.07903 -0.00009 0.00000 -0.02704 -0.02706 -1.10609 D22 1.14842 -0.00010 0.00000 -0.02616 -0.02615 1.12227 D23 1.20748 -0.00023 0.00000 -0.02679 -0.02679 1.18069 D24 -3.12669 -0.00010 0.00000 -0.02842 -0.02843 3.12806 D25 -0.89923 -0.00011 0.00000 -0.02753 -0.02752 -0.92676 D26 -0.55642 0.00007 0.00000 -0.00519 -0.00521 -0.56163 D27 -2.71416 -0.00004 0.00000 -0.00718 -0.00715 -2.72132 D28 1.55173 -0.00004 0.00000 -0.00622 -0.00620 1.54553 D29 1.19898 0.00004 0.00000 -0.00359 -0.00368 1.19530 D30 -0.95876 -0.00006 0.00000 -0.00557 -0.00563 -0.96439 D31 -2.97606 -0.00007 0.00000 -0.00461 -0.00467 -2.98073 D32 2.96979 0.00017 0.00000 -0.00410 -0.00413 2.96566 D33 0.81205 0.00006 0.00000 -0.00608 -0.00608 0.80596 D34 -1.20525 0.00006 0.00000 -0.00512 -0.00512 -1.21037 D35 -0.97424 -0.00016 0.00000 -0.02879 -0.02877 -1.00301 D36 0.97063 -0.00031 0.00000 -0.02639 -0.02639 0.94425 D37 3.07731 -0.00009 0.00000 -0.02569 -0.02568 3.05163 D38 1.13517 -0.00009 0.00000 -0.02764 -0.02764 1.10752 D39 3.08004 -0.00024 0.00000 -0.02524 -0.02526 3.05478 D40 -1.09647 -0.00002 0.00000 -0.02454 -0.02455 -1.12102 D41 -3.09956 0.00002 0.00000 -0.02695 -0.02694 -3.12649 D42 -1.15468 -0.00013 0.00000 -0.02454 -0.02455 -1.17924 D43 0.95199 0.00009 0.00000 -0.02384 -0.02384 0.92815 D44 0.57281 0.00013 0.00000 -0.00939 -0.00938 0.56342 D45 -1.53422 0.00014 0.00000 -0.00924 -0.00926 -1.54348 D46 2.73400 0.00003 0.00000 -0.01052 -0.01055 2.72345 D47 -1.18973 0.00014 0.00000 -0.00409 -0.00400 -1.19373 D48 2.98643 0.00015 0.00000 -0.00393 -0.00388 2.98255 D49 0.97146 0.00004 0.00000 -0.00522 -0.00517 0.96630 D50 -2.95604 -0.00002 0.00000 -0.00784 -0.00781 -2.96385 D51 1.22012 -0.00001 0.00000 -0.00768 -0.00768 1.21243 D52 -0.79485 -0.00012 0.00000 -0.00897 -0.00897 -0.80382 D53 1.95428 -0.00002 0.00000 -0.00423 -0.00437 1.94991 D54 -0.00345 0.00000 0.00000 -0.00199 -0.00197 -0.00542 D55 -2.68087 0.00004 0.00000 -0.00531 -0.00532 -2.68619 D56 -1.20144 0.00004 0.00000 -0.00075 -0.00086 -1.20230 D57 3.12402 0.00007 0.00000 0.00149 0.00154 3.12556 D58 0.44660 0.00011 0.00000 -0.00183 -0.00181 0.44478 D59 0.01495 -0.00002 0.00000 -0.00555 -0.00560 0.00936 D60 -3.11544 -0.00007 0.00000 -0.00833 -0.00839 -3.12384 D61 -0.03214 -0.00002 0.00000 0.03122 0.03121 -0.00094 D62 -1.88383 0.00005 0.00000 0.01960 0.01957 -1.86426 D63 1.74363 0.00018 0.00000 0.02748 0.02743 1.77106 D64 1.84289 -0.00006 0.00000 0.01991 0.01993 1.86281 D65 -0.00880 0.00001 0.00000 0.00829 0.00829 -0.00051 D66 -2.66452 0.00014 0.00000 0.01618 0.01615 -2.64837 D67 -1.79737 -0.00012 0.00000 0.02419 0.02422 -1.77314 D68 2.63413 -0.00005 0.00000 0.01257 0.01259 2.64671 D69 -0.02159 0.00007 0.00000 0.02045 0.02045 -0.00115 D70 -1.93396 0.00002 0.00000 -0.01495 -0.01480 -1.94876 D71 1.22348 -0.00007 0.00000 -0.02010 -0.01998 1.20350 D72 0.01833 -0.00002 0.00000 -0.01202 -0.01204 0.00628 D73 -3.10742 -0.00011 0.00000 -0.01717 -0.01722 -3.12464 D74 2.70782 -0.00024 0.00000 -0.02009 -0.02009 2.68774 D75 -0.41792 -0.00032 0.00000 -0.02524 -0.02526 -0.44318 D76 -0.02044 0.00002 0.00000 0.01072 0.01077 -0.00968 D77 3.10860 0.00009 0.00000 0.01481 0.01487 3.12347 D78 -0.01141 -0.00003 0.00000 0.01027 0.01027 -0.00114 D79 2.07952 0.00001 0.00000 0.01017 0.01019 2.08971 D80 -2.17530 0.00007 0.00000 0.01272 0.01274 -2.16255 D81 2.14802 -0.00002 0.00000 0.01189 0.01186 2.15988 D82 -2.04423 0.00003 0.00000 0.01178 0.01178 -2.03245 D83 -0.01587 0.00008 0.00000 0.01433 0.01433 -0.00153 D84 -2.10246 -0.00009 0.00000 0.01018 0.01017 -2.09230 D85 -0.01153 -0.00005 0.00000 0.01008 0.01008 -0.00145 D86 2.01684 0.00001 0.00000 0.01263 0.01263 2.02947 Item Value Threshold Converged? Maximum Force 0.001185 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.086114 0.001800 NO RMS Displacement 0.018271 0.001200 NO Predicted change in Energy=-4.645333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446659 1.356834 0.697968 2 6 0 -0.172294 1.354845 -0.672059 3 6 0 -0.687684 0.317113 -1.445510 4 6 0 -1.220746 0.320998 1.216159 5 1 0 0.068381 2.063026 1.366833 6 1 0 0.560751 2.059590 -1.093088 7 6 0 1.844006 -0.719735 -0.714436 8 6 0 0.470879 -1.271014 -0.545583 9 6 0 0.193704 -1.269868 0.835437 10 6 0 1.395710 -0.718580 1.520306 11 8 0 2.365898 -0.391282 0.552404 12 8 0 1.702868 -0.511296 2.683266 13 8 0 2.575819 -0.513179 -1.669200 14 6 0 -2.008950 -0.281090 -1.101653 15 6 0 -2.308391 -0.278117 0.391634 16 1 0 -2.074484 -1.327228 -1.503080 17 1 0 -2.799702 0.315866 -1.636869 18 1 0 -3.243077 0.321581 0.578369 19 1 0 -2.526015 -1.322482 0.740567 20 1 0 -0.348570 0.184866 -2.486050 21 1 0 -0.477218 -1.955599 1.358997 22 1 0 0.054334 -1.958579 -1.286059 23 1 0 -1.308197 0.191415 2.307373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397231 0.000000 3 C 2.394496 1.393105 0.000000 4 C 1.393086 2.394465 2.714527 0.000000 5 H 1.100616 2.171756 3.395456 2.172375 0.000000 6 H 2.171779 1.100584 2.172330 3.395447 2.508716 7 C 3.399142 2.893292 2.831779 3.768690 3.902343 8 C 3.048587 2.706438 2.162010 2.915447 3.864604 9 C 2.707125 3.048872 2.915146 2.162515 3.377317 10 C 2.894462 3.400617 3.769517 2.831796 3.085885 11 O 3.314752 3.315221 3.717237 3.716441 3.459119 12 O 3.471568 4.272812 4.842292 3.375298 3.321396 13 O 4.270341 3.469284 3.374889 4.840977 4.705484 14 C 2.891744 2.496826 1.490580 2.521117 3.987933 15 C 2.496587 2.891525 2.521128 1.490554 3.475774 16 H 3.833877 3.391524 2.151833 3.292381 4.931743 17 H 3.474462 2.985566 2.120670 3.260812 4.505629 18 H 2.984293 3.472883 3.259777 2.120519 3.823619 19 H 3.391795 3.834528 3.293429 2.151962 4.311006 20 H 3.394274 2.165753 1.102365 3.805992 4.306511 21 H 3.377884 3.895793 3.615906 2.399193 4.055500 22 H 3.896064 3.377445 2.398914 3.617097 4.817815 23 H 2.165787 3.394240 3.805913 1.102355 2.506494 6 7 8 9 10 6 H 0.000000 7 C 3.084602 0.000000 8 C 3.376502 1.489260 0.000000 9 C 3.865130 2.329860 1.408561 0.000000 10 C 3.904513 2.279263 2.329891 1.489222 0.000000 11 O 3.460199 1.408948 2.360212 2.360180 1.408980 12 O 4.709006 3.407014 3.538423 2.503494 1.220569 13 O 3.318366 1.220570 2.503518 3.538398 3.407022 14 C 3.475948 3.897129 2.727402 3.095430 4.319465 15 C 3.987637 4.319816 3.096540 2.727821 3.897213 16 H 4.310811 4.042965 2.720080 3.258317 4.642581 17 H 3.824776 4.846377 3.795497 4.193725 5.351571 18 H 4.503727 5.351084 4.194413 3.796085 4.846393 19 H 4.932427 4.645150 3.261627 2.721882 4.043837 20 H 2.506351 2.960457 2.560566 3.666414 4.462019 21 H 4.817867 3.348815 2.234943 1.092922 2.250354 22 H 4.054550 2.250425 1.092960 2.234837 3.348518 23 H 4.306528 4.460707 3.666493 2.560791 2.959507 11 12 13 14 15 11 O 0.000000 12 O 2.234857 0.000000 13 O 2.234827 4.439145 0.000000 14 C 4.678391 5.306242 4.625590 0.000000 15 C 4.678422 4.625597 5.306392 1.523017 0.000000 16 H 4.981767 5.697335 4.723938 1.122427 2.178368 17 H 5.654768 6.294513 5.439172 1.126099 2.170029 18 H 5.654154 5.439361 6.293485 2.169967 1.126120 19 H 4.983308 4.723935 5.700059 2.178447 1.122414 20 H 4.114910 5.604897 3.115536 2.211454 3.512309 21 H 3.343799 2.931293 4.535592 3.347384 2.665132 22 H 3.343605 4.535178 2.931530 2.665542 3.349787 23 H 4.113202 3.114741 5.603140 3.512232 2.211539 16 17 18 19 20 16 H 0.000000 17 H 1.800999 0.000000 18 H 2.901140 2.259180 0.000000 19 H 2.288636 2.900223 1.800953 0.000000 20 H 2.496284 2.597367 4.217526 4.174257 0.000000 21 H 3.337303 4.419128 3.666729 2.231784 4.402559 22 H 2.231046 3.666290 4.421328 3.342160 2.489310 23 H 4.172891 4.218663 2.598107 2.495966 4.888541 21 22 23 21 H 0.000000 22 H 2.697940 0.000000 23 H 2.489901 4.403603 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 -0.847420 -0.697361 1.437054 2 6 0 -0.847993 0.699870 1.435746 3 6 0 -1.304439 1.357281 0.295479 4 6 0 -1.303357 -1.357245 0.298035 5 1 0 -0.350832 -1.252111 2.247614 6 1 0 -0.352139 1.256604 2.245352 7 6 0 1.467169 1.139681 -0.242864 8 6 0 0.277440 0.704047 -1.025593 9 6 0 0.277589 -0.704514 -1.025228 10 6 0 1.467755 -1.139582 -0.242921 11 8 0 2.155387 0.000234 0.218820 12 8 0 1.951087 -2.219401 0.057365 13 8 0 1.949719 2.219744 0.057805 14 6 0 -2.401691 0.760309 -0.517843 15 6 0 -2.401590 -0.762706 -0.515696 16 1 0 -2.350962 1.141575 -1.572313 17 1 0 -3.376851 1.128978 -0.092113 18 1 0 -3.376136 -1.130197 -0.087495 19 1 0 -2.352428 -1.147059 -1.569105 20 1 0 -1.154924 2.444301 0.189456 21 1 0 -0.142015 -1.349548 -1.801334 22 1 0 -0.141500 1.348392 -1.802683 23 1 0 -1.152537 -2.444237 0.193687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577451 0.8576900 0.6507281 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 468.5903606338 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006624 0.000013 0.002419 Ang= -0.81 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) = -0.515046320567E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 0.000052973 -0.000025533 -0.000036483 2 6 -0.000032389 -0.000018994 0.000052219 3 6 0.000002181 -0.000050470 0.000030024 4 6 0.000021874 -0.000057339 -0.000029234 5 1 -0.000001662 0.000005403 0.000008655 6 1 0.000020312 0.000017099 -0.000011281 7 6 0.000006134 -0.000020999 0.000009880 8 6 -0.000025605 0.000025938 -0.000012061 9 6 -0.000024448 0.000060210 0.000015899 10 6 -0.000006708 0.000007732 -0.000027130 11 8 -0.000001883 0.000004616 0.000008077 12 8 -0.000011661 0.000019545 -0.000015611 13 8 -0.000015312 0.000013820 0.000007503 14 6 0.000021402 0.000006871 0.000038450 15 6 0.000001937 0.000019852 -0.000026945 16 1 -0.000011414 0.000002375 -0.000013015 17 1 -0.000000971 -0.000001354 0.000003443 18 1 -0.000004177 -0.000005198 0.000001237 19 1 0.000005975 -0.000000929 0.000002321 20 1 0.000007687 0.000004794 0.000001716 21 1 -0.000002882 -0.000019948 -0.000013964 22 1 -0.000000725 0.000003700 0.000005736 23 1 -0.000000638 0.000008808 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060210 RMS 0.000021185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075207 RMS 0.000012657 Search for a saddle point. Step number 55 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 11 24 27 28 29 32 34 36 37 38 40 41 42 43 45 46 47 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06849 0.00106 0.00432 0.00978 0.01072 Eigenvalues --- 0.01251 0.01554 0.01655 0.01862 0.02249 Eigenvalues --- 0.02593 0.02819 0.03202 0.03381 0.03517 Eigenvalues --- 0.04052 0.04128 0.04436 0.04693 0.04764 Eigenvalues --- 0.05159 0.05362 0.05929 0.06202 0.06997 Eigenvalues --- 0.07140 0.07479 0.07836 0.08848 0.09669 Eigenvalues --- 0.10467 0.11355 0.12244 0.12453 0.12768 Eigenvalues --- 0.14284 0.15691 0.17305 0.24345 0.30071 Eigenvalues --- 0.31187 0.33606 0.34457 0.35387 0.36454 Eigenvalues --- 0.38299 0.39129 0.39335 0.39500 0.40662 Eigenvalues --- 0.41136 0.41527 0.42554 0.43965 0.45154 Eigenvalues --- 0.45616 0.46396 0.56194 0.66296 0.72393 Eigenvalues --- 0.78974 1.40091 1.40940 Eigenvectors required to have negative eigenvalues: R6 R9 D66 D68 D15 1 -0.50322 -0.50112 0.19518 -0.18403 0.16045 D74 R1 D9 D55 D6 1 -0.15351 -0.14822 -0.14777 0.13908 -0.12441 RFO step: Lambda0=4.253762548D-08 Lambda=-2.00911791D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100082 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64038 -0.00005 0.00000 0.00006 0.00006 2.64044 R2 2.63255 0.00000 0.00000 -0.00004 -0.00004 2.63251 R3 2.07986 0.00001 0.00000 0.00002 0.00002 2.07988 R4 2.63259 0.00000 0.00000 -0.00005 -0.00005 2.63254 R5 2.07980 0.00003 0.00000 0.00007 0.00007 2.07988 R6 4.08561 -0.00006 0.00000 0.00026 0.00026 4.08587 R7 2.81679 -0.00001 0.00000 -0.00004 -0.00004 2.81675 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 4.08656 -0.00008 0.00000 0.00020 0.00020 4.08676 R10 2.81674 -0.00001 0.00000 -0.00009 -0.00009 2.81664 R11 2.08315 0.00000 0.00000 0.00001 0.00001 2.08316 R12 2.81429 -0.00001 0.00000 -0.00005 -0.00005 2.81424 R13 2.66253 -0.00001 0.00000 0.00000 0.00000 2.66252 R14 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 R15 2.66179 -0.00003 0.00000 -0.00007 -0.00007 2.66172 R16 2.06539 -0.00001 0.00000 -0.00003 -0.00003 2.06537 R17 2.81422 -0.00002 0.00000 0.00004 0.00004 2.81426 R18 2.06532 0.00001 0.00000 0.00001 0.00001 2.06533 R19 2.66259 -0.00001 0.00000 -0.00001 -0.00001 2.66258 R20 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 R21 2.87808 -0.00003 0.00000 -0.00005 -0.00005 2.87804 R22 2.12108 0.00000 0.00000 -0.00001 -0.00001 2.12107 R23 2.12802 0.00000 0.00000 0.00003 0.00003 2.12805 R24 2.12806 0.00000 0.00000 0.00001 0.00001 2.12806 R25 2.12106 0.00000 0.00000 0.00002 0.00002 2.12108 A1 2.06325 0.00000 0.00000 0.00002 0.00002 2.06326 A2 2.10007 0.00001 0.00000 0.00006 0.00006 2.10014 A3 2.10721 0.00000 0.00000 -0.00008 -0.00008 2.10713 A4 2.06327 0.00000 0.00000 -0.00004 -0.00004 2.06323 A5 2.10015 0.00000 0.00000 0.00003 0.00003 2.10018 A6 2.10715 0.00000 0.00000 -0.00002 -0.00002 2.10714 A7 1.68890 -0.00002 0.00000 0.00014 0.00014 1.68904 A8 2.09302 0.00000 0.00000 -0.00013 -0.00013 2.09289 A9 2.09395 -0.00001 0.00000 0.00000 0.00000 2.09396 A10 1.65508 0.00002 0.00000 0.00004 0.00004 1.65512 A11 1.71119 0.00000 0.00000 -0.00011 -0.00011 1.71108 A12 2.02894 0.00000 0.00000 0.00010 0.00010 2.02904 A13 1.68914 -0.00002 0.00000 -0.00029 -0.00029 1.68885 A14 2.09274 0.00001 0.00000 0.00029 0.00029 2.09302 A15 2.09405 -0.00001 0.00000 -0.00004 -0.00004 2.09401 A16 1.65509 0.00002 0.00000 -0.00015 -0.00015 1.65495 A17 1.71094 0.00000 0.00000 0.00003 0.00003 1.71097 A18 2.02911 0.00000 0.00000 -0.00009 -0.00009 2.02903 A19 1.90274 0.00000 0.00000 -0.00002 -0.00002 1.90272 A20 2.35201 0.00000 0.00000 0.00000 0.00000 2.35202 A21 2.02839 0.00000 0.00000 0.00001 0.00001 2.02841 A22 1.74668 -0.00002 0.00000 -0.00087 -0.00087 1.74581 A23 1.87765 -0.00001 0.00000 0.00009 0.00009 1.87774 A24 1.54666 0.00001 0.00000 0.00004 0.00004 1.54670 A25 1.86742 0.00000 0.00000 0.00008 0.00008 1.86751 A26 2.10302 0.00001 0.00000 0.00017 0.00017 2.10319 A27 2.20157 0.00000 0.00000 0.00009 0.00009 2.20165 A28 1.87750 0.00001 0.00000 -0.00011 -0.00011 1.87739 A29 1.74633 -0.00003 0.00000 0.00026 0.00026 1.74659 A30 1.54650 0.00001 0.00000 -0.00006 -0.00006 1.54644 A31 1.86750 0.00000 0.00000 -0.00008 -0.00008 1.86742 A32 2.20181 -0.00001 0.00000 0.00005 0.00005 2.20187 A33 2.10301 0.00002 0.00000 0.00000 0.00000 2.10301 A34 1.90270 0.00001 0.00000 0.00004 0.00004 1.90275 A35 2.35204 0.00000 0.00000 -0.00004 -0.00004 2.35199 A36 2.02840 -0.00001 0.00000 0.00000 0.00000 2.02840 A37 1.88437 -0.00001 0.00000 -0.00003 -0.00003 1.88434 A38 1.98196 0.00000 0.00000 0.00001 0.00001 1.98197 A39 1.92122 0.00000 0.00000 0.00016 0.00016 1.92138 A40 1.87555 0.00000 0.00000 -0.00012 -0.00012 1.87543 A41 1.91878 0.00001 0.00000 0.00010 0.00010 1.91888 A42 1.90383 0.00000 0.00000 -0.00004 -0.00003 1.90379 A43 1.85782 0.00000 0.00000 -0.00013 -0.00013 1.85769 A44 1.98197 0.00000 0.00000 0.00002 0.00002 1.98200 A45 1.87536 0.00000 0.00000 0.00008 0.00008 1.87543 A46 1.92144 0.00000 0.00000 -0.00012 -0.00012 1.92132 A47 1.90372 0.00000 0.00000 0.00007 0.00008 1.90380 A48 1.91890 0.00000 0.00000 0.00002 0.00002 1.91892 A49 1.85774 0.00000 0.00000 -0.00008 -0.00008 1.85766 D1 -0.00003 -0.00001 0.00000 0.00023 0.00023 0.00020 D2 -2.97291 -0.00001 0.00000 0.00040 0.00040 -2.97251 D3 2.97259 0.00000 0.00000 0.00021 0.00021 2.97280 D4 -0.00030 0.00000 0.00000 0.00039 0.00039 0.00009 D5 1.14938 0.00002 0.00000 0.00015 0.00015 1.14953 D6 -0.58839 0.00001 0.00000 0.00044 0.00044 -0.58795 D7 2.95327 0.00000 0.00000 0.00000 0.00000 2.95327 D8 -1.82252 0.00001 0.00000 0.00016 0.00016 -1.82236 D9 2.72290 0.00000 0.00000 0.00044 0.00044 2.72334 D10 -0.01863 -0.00001 0.00000 0.00000 0.00000 -0.01863 D11 -1.14982 -0.00001 0.00000 0.00003 0.00003 -1.14980 D12 0.58785 0.00000 0.00000 0.00013 0.00013 0.58798 D13 -2.95383 0.00000 0.00000 0.00007 0.00007 -2.95377 D14 1.82236 -0.00001 0.00000 -0.00015 -0.00015 1.82221 D15 -2.72316 0.00000 0.00000 -0.00004 -0.00004 -2.72320 D16 0.01835 0.00000 0.00000 -0.00011 -0.00011 0.01824 D17 -0.94269 0.00001 0.00000 -0.00092 -0.00092 -0.94361 D18 1.00468 0.00001 0.00000 -0.00116 -0.00116 1.00352 D19 -3.05014 0.00001 0.00000 -0.00103 -0.00103 -3.05117 D20 -3.05346 0.00001 0.00000 -0.00082 -0.00082 -3.05428 D21 -1.10609 0.00000 0.00000 -0.00106 -0.00106 -1.10715 D22 1.12227 0.00000 0.00000 -0.00093 -0.00093 1.12134 D23 1.18069 0.00000 0.00000 -0.00091 -0.00091 1.17979 D24 3.12806 0.00000 0.00000 -0.00115 -0.00115 3.12692 D25 -0.92676 0.00000 0.00000 -0.00102 -0.00102 -0.92778 D26 -0.56163 0.00000 0.00000 -0.00123 -0.00123 -0.56286 D27 -2.72132 0.00000 0.00000 -0.00149 -0.00149 -2.72281 D28 1.54553 0.00000 0.00000 -0.00136 -0.00136 1.54417 D29 1.19530 -0.00001 0.00000 -0.00107 -0.00107 1.19423 D30 -0.96439 -0.00001 0.00000 -0.00133 -0.00133 -0.96572 D31 -2.98073 -0.00001 0.00000 -0.00119 -0.00119 -2.98192 D32 2.96566 0.00000 0.00000 -0.00115 -0.00115 2.96450 D33 0.80596 0.00000 0.00000 -0.00141 -0.00141 0.80455 D34 -1.21037 0.00000 0.00000 -0.00128 -0.00128 -1.21165 D35 -1.00301 -0.00001 0.00000 -0.00125 -0.00125 -1.00427 D36 0.94425 -0.00002 0.00000 -0.00127 -0.00127 0.94298 D37 3.05163 0.00000 0.00000 -0.00126 -0.00126 3.05037 D38 1.10752 0.00000 0.00000 -0.00104 -0.00104 1.10649 D39 3.05478 -0.00001 0.00000 -0.00105 -0.00105 3.05373 D40 -1.12102 0.00001 0.00000 -0.00105 -0.00105 -1.12206 D41 -3.12649 0.00000 0.00000 -0.00115 -0.00115 -3.12765 D42 -1.17924 -0.00001 0.00000 -0.00117 -0.00117 -1.18040 D43 0.92815 0.00001 0.00000 -0.00116 -0.00116 0.92699 D44 0.56342 0.00000 0.00000 -0.00151 -0.00151 0.56191 D45 -1.54348 -0.00001 0.00000 -0.00167 -0.00167 -1.54515 D46 2.72345 -0.00001 0.00000 -0.00155 -0.00155 2.72190 D47 -1.19373 0.00001 0.00000 -0.00114 -0.00114 -1.19487 D48 2.98255 0.00001 0.00000 -0.00130 -0.00130 2.98125 D49 0.96630 0.00001 0.00000 -0.00119 -0.00119 0.96511 D50 -2.96385 0.00000 0.00000 -0.00108 -0.00108 -2.96493 D51 1.21243 0.00000 0.00000 -0.00124 -0.00124 1.21119 D52 -0.80382 0.00000 0.00000 -0.00112 -0.00112 -0.80495 D53 1.94991 -0.00002 0.00000 -0.00033 -0.00033 1.94958 D54 -0.00542 -0.00001 0.00000 -0.00010 -0.00010 -0.00552 D55 -2.68619 -0.00001 0.00000 -0.00077 -0.00077 -2.68697 D56 -1.20230 0.00000 0.00000 -0.00015 -0.00015 -1.20245 D57 3.12556 0.00001 0.00000 0.00007 0.00008 3.12564 D58 0.44478 0.00001 0.00000 -0.00059 -0.00059 0.44419 D59 0.00936 0.00000 0.00000 -0.00011 -0.00011 0.00924 D60 -3.12384 -0.00001 0.00000 -0.00026 -0.00026 -3.12409 D61 -0.00094 0.00000 0.00000 0.00139 0.00139 0.00045 D62 -1.86426 0.00003 0.00000 0.00118 0.00118 -1.86309 D63 1.77106 0.00001 0.00000 0.00124 0.00124 1.77230 D64 1.86281 -0.00002 0.00000 0.00048 0.00048 1.86329 D65 -0.00051 0.00001 0.00000 0.00027 0.00027 -0.00025 D66 -2.64837 -0.00001 0.00000 0.00033 0.00033 -2.64804 D67 -1.77314 -0.00001 0.00000 0.00122 0.00122 -1.77192 D68 2.64671 0.00002 0.00000 0.00101 0.00101 2.64773 D69 -0.00115 0.00000 0.00000 0.00108 0.00108 -0.00007 D70 -1.94876 0.00000 0.00000 -0.00030 -0.00030 -1.94907 D71 1.20350 -0.00001 0.00000 -0.00044 -0.00044 1.20307 D72 0.00628 -0.00001 0.00000 -0.00035 -0.00035 0.00594 D73 -3.12464 -0.00001 0.00000 -0.00048 -0.00048 -3.12511 D74 2.68774 0.00000 0.00000 -0.00039 -0.00039 2.68735 D75 -0.44318 -0.00001 0.00000 -0.00052 -0.00052 -0.44370 D76 -0.00968 0.00000 0.00000 0.00028 0.00028 -0.00940 D77 3.12347 0.00001 0.00000 0.00038 0.00038 3.12385 D78 -0.00114 0.00000 0.00000 0.00179 0.00179 0.00065 D79 2.08971 0.00000 0.00000 0.00196 0.00196 2.09167 D80 -2.16255 0.00000 0.00000 0.00192 0.00192 -2.16064 D81 2.15988 0.00000 0.00000 0.00209 0.00209 2.16197 D82 -2.03245 0.00001 0.00000 0.00225 0.00225 -2.03020 D83 -0.00153 0.00001 0.00000 0.00221 0.00221 0.00068 D84 -2.09230 0.00000 0.00000 0.00197 0.00197 -2.09033 D85 -0.00145 0.00000 0.00000 0.00213 0.00213 0.00069 D86 2.02947 0.00000 0.00000 0.00209 0.00209 2.03157 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004266 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-7.918250D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446892 1.356680 0.698333 2 6 0 -0.171848 1.354719 -0.671590 3 6 0 -0.687156 0.317184 -1.445314 4 6 0 -1.221273 0.320893 1.216127 5 1 0 0.067839 2.062794 1.367534 6 1 0 0.561739 2.059194 -1.092227 7 6 0 1.843431 -0.720430 -0.714908 8 6 0 0.470432 -1.271625 -0.545005 9 6 0 0.193871 -1.269663 0.836099 10 6 0 1.396083 -0.717561 1.519992 11 8 0 2.365895 -0.391049 0.551454 12 8 0 1.703564 -0.509038 2.682644 13 8 0 2.574725 -0.514396 -1.670181 14 6 0 -2.008824 -0.280421 -1.102059 15 6 0 -2.308245 -0.278774 0.391208 16 1 0 -2.075381 -1.326014 -1.504725 17 1 0 -2.799081 0.317819 -1.636605 18 1 0 -3.243649 0.319660 0.578424 19 1 0 -2.524652 -1.323623 0.739490 20 1 0 -0.347544 0.184845 -2.485680 21 1 0 -0.476571 -1.955262 1.360457 22 1 0 0.053133 -1.959178 -1.285047 23 1 0 -1.309233 0.191330 2.307308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397262 0.000000 3 C 2.394473 1.393079 0.000000 4 C 1.393065 2.394487 2.714511 0.000000 5 H 1.100625 2.171830 3.395480 2.172315 0.000000 6 H 2.171858 1.100623 2.172328 3.395486 2.508859 7 C 3.399590 2.893003 2.830902 3.769041 3.903284 8 C 3.048829 2.706701 2.162147 2.915402 3.865001 9 C 2.706886 3.048648 2.915328 2.162620 3.376918 10 C 2.893813 3.399379 3.768769 2.832185 3.085100 11 O 3.314801 3.314164 3.716154 3.717046 3.459537 12 O 3.470282 4.271024 4.841304 3.375520 3.319553 13 O 4.270942 3.469068 3.373716 4.841290 4.706813 14 C 2.891564 2.496691 1.490558 2.521072 3.987741 15 C 2.496731 2.891718 2.521093 1.490504 3.475907 16 H 3.834356 3.391737 2.151928 3.293151 4.932269 17 H 3.473320 2.984755 2.120570 3.259995 4.504333 18 H 2.985236 3.474168 3.260549 2.120536 3.824548 19 H 3.391578 3.834103 3.292721 2.151839 4.310832 20 H 3.394261 2.165732 1.102366 3.805955 4.306564 21 H 3.377609 3.895900 3.616726 2.399228 4.054775 22 H 3.895989 3.377700 2.399070 3.616450 4.817952 23 H 2.165750 3.394253 3.805916 1.102361 2.506368 6 7 8 9 10 6 H 0.000000 7 C 3.084058 0.000000 8 C 3.376706 1.489231 0.000000 9 C 3.864590 2.329878 1.408523 0.000000 10 C 3.902586 2.279234 2.329812 1.489242 0.000000 11 O 3.458375 1.408947 2.360173 2.360228 1.408975 12 O 4.706297 3.406994 3.538343 2.503489 1.220568 13 O 3.318058 1.220568 2.503491 3.538408 3.407004 14 C 3.475873 3.896584 2.727546 3.096275 4.319680 15 C 3.987917 4.319140 3.095690 2.727705 3.897273 16 H 4.310938 4.043221 2.721247 3.260695 4.644371 17 H 3.824113 4.845658 3.795740 4.194296 5.351215 18 H 4.505334 5.350970 4.193886 3.795904 4.846596 19 H 4.931982 4.643196 3.259319 2.720774 4.043347 20 H 2.506331 2.958975 2.560589 3.666462 4.460939 21 H 4.817634 3.348785 2.234940 1.092927 2.250375 22 H 4.055019 2.250494 1.092946 2.234837 3.348637 23 H 4.306540 4.461434 3.666488 2.560913 2.960521 11 12 13 14 15 11 O 0.000000 12 O 2.234855 0.000000 13 O 2.234834 4.439148 0.000000 14 C 4.678089 5.306418 4.624546 0.000000 15 C 4.678234 4.625832 5.305491 1.522991 0.000000 16 H 4.982667 5.699293 4.723302 1.122423 2.178417 17 H 5.653943 6.293919 5.437968 1.126115 2.169992 18 H 5.654452 5.439614 6.293278 2.170003 1.126123 19 H 4.982219 4.724109 5.697807 2.178452 1.122427 20 H 4.113222 5.603579 3.113460 2.211500 3.512233 21 H 3.343780 2.931336 4.535556 3.349160 2.665536 22 H 3.343746 4.535350 2.931578 2.665216 3.348089 23 H 4.114457 3.115821 5.603891 3.512231 2.211440 16 17 18 19 20 16 H 0.000000 17 H 1.800922 0.000000 18 H 2.900449 2.259203 0.000000 19 H 2.288745 2.900943 1.800911 0.000000 20 H 2.496075 2.597815 4.218333 4.173368 0.000000 21 H 3.340870 4.420783 3.666547 2.231412 4.403348 22 H 2.231530 3.666529 4.419774 3.338811 2.489759 23 H 4.173837 4.217831 2.597591 2.496073 4.888520 21 22 23 21 H 0.000000 22 H 2.698016 0.000000 23 H 2.489520 4.402924 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 -0.847412 -0.698841 1.436395 2 6 0 -0.847075 0.698421 1.436286 3 6 0 -1.303561 1.357047 0.296768 4 6 0 -1.303976 -1.357463 0.296923 5 1 0 -0.351036 -1.254674 2.246357 6 1 0 -0.350374 1.254185 2.246092 7 6 0 1.466890 1.139813 -0.243061 8 6 0 0.277298 0.703965 -1.025824 9 6 0 0.277662 -0.704558 -1.025598 10 6 0 1.467712 -1.139421 -0.242964 11 8 0 2.155258 0.000481 0.218681 12 8 0 1.950921 -2.219184 0.057717 13 8 0 1.949160 2.219964 0.057731 14 6 0 -2.401632 0.761385 -0.516367 15 6 0 -2.401536 -0.761607 -0.516660 16 1 0 -2.352296 1.144444 -1.570248 17 1 0 -3.376302 1.129342 -0.088862 18 1 0 -3.376459 -1.129861 -0.089966 19 1 0 -2.351437 -1.144301 -1.570642 20 1 0 -1.153341 2.444050 0.191547 21 1 0 -0.141558 -1.349627 -1.801890 22 1 0 -0.142274 1.348389 -1.802487 23 1 0 -1.153857 -2.444471 0.191669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577369 0.8578312 0.6508132 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 468.6006927488 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 -0.000040 0.000030 Ang= -0.03 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) = -0.515047094071E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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 0.000028962 -0.000034646 -0.000020643 2 6 -0.000006640 -0.000022236 0.000035376 3 6 -0.000018646 -0.000009803 0.000009627 4 6 0.000041949 -0.000009038 -0.000004017 5 1 -0.000000067 0.000004051 -0.000001655 6 1 -0.000000700 0.000005913 0.000003305 7 6 0.000006800 -0.000019086 0.000010322 8 6 -0.000022932 0.000012644 0.000006135 9 6 0.000019808 0.000021801 -0.000012059 10 6 -0.000009591 0.000007923 -0.000004154 11 8 -0.000007043 0.000005802 0.000012959 12 8 -0.000004972 0.000013268 -0.000012569 13 8 -0.000005178 0.000010061 -0.000000214 14 6 -0.000004766 0.000008553 0.000013937 15 6 -0.000019687 0.000003483 -0.000023620 16 1 0.000003750 -0.000000095 -0.000000891 17 1 -0.000002758 0.000000422 0.000002922 18 1 0.000000447 -0.000000867 -0.000007332 19 1 -0.000000250 -0.000003415 -0.000002787 20 1 0.000004828 0.000001626 0.000002148 21 1 -0.000006951 -0.000006783 -0.000013746 22 1 0.000001972 -0.000000434 0.000005392 23 1 0.000001665 0.000010855 0.000001563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041949 RMS 0.000013023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041982 RMS 0.000009397 Search for a saddle point. Step number 56 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 11 24 27 28 29 32 34 36 37 38 40 41 42 43 45 46 47 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06889 0.00136 0.00416 0.00996 0.01083 Eigenvalues --- 0.01272 0.01472 0.01665 0.01866 0.02226 Eigenvalues --- 0.02611 0.02819 0.03165 0.03326 0.03510 Eigenvalues --- 0.04044 0.04120 0.04451 0.04683 0.04751 Eigenvalues --- 0.05155 0.05368 0.05900 0.06193 0.07003 Eigenvalues --- 0.07141 0.07479 0.07805 0.08845 0.09674 Eigenvalues --- 0.10432 0.11356 0.12153 0.12457 0.12744 Eigenvalues --- 0.14260 0.15692 0.17304 0.24084 0.30081 Eigenvalues --- 0.31228 0.33691 0.34013 0.35362 0.36228 Eigenvalues --- 0.38343 0.38972 0.39314 0.39478 0.40491 Eigenvalues --- 0.41136 0.41540 0.42451 0.43969 0.45136 Eigenvalues --- 0.45552 0.46405 0.56151 0.66250 0.72383 Eigenvalues --- 0.78963 1.40089 1.40924 Eigenvectors required to have negative eigenvalues: R6 R9 D66 D68 D15 1 -0.50512 -0.50022 0.19708 -0.18165 0.15933 D74 R1 D9 D55 D6 1 -0.15546 -0.14817 -0.14452 0.13929 -0.12589 RFO step: Lambda0=2.176808726D-09 Lambda=-5.72397785D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014443 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64044 -0.00004 0.00000 -0.00005 -0.00005 2.64040 R2 2.63251 -0.00002 0.00000 -0.00004 -0.00004 2.63247 R3 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R4 2.63254 -0.00001 0.00000 -0.00004 -0.00004 2.63250 R5 2.07988 0.00000 0.00000 0.00002 0.00002 2.07989 R6 4.08587 -0.00002 0.00000 0.00034 0.00034 4.08621 R7 2.81675 -0.00001 0.00000 -0.00005 -0.00005 2.81670 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 4.08676 -0.00004 0.00000 0.00002 0.00002 4.08678 R10 2.81664 0.00003 0.00000 0.00008 0.00008 2.81672 R11 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 R12 2.81424 0.00000 0.00000 0.00001 0.00001 2.81425 R13 2.66252 0.00000 0.00000 0.00001 0.00001 2.66254 R14 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R15 2.66172 -0.00003 0.00000 -0.00006 -0.00006 2.66166 R16 2.06537 0.00000 0.00000 -0.00002 -0.00002 2.06535 R17 2.81426 -0.00001 0.00000 -0.00001 -0.00001 2.81425 R18 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R19 2.66258 -0.00001 0.00000 -0.00001 -0.00001 2.66257 R20 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 R21 2.87804 -0.00002 0.00000 -0.00005 -0.00005 2.87798 R22 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R23 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R24 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R25 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A1 2.06326 0.00000 0.00000 -0.00001 -0.00001 2.06326 A2 2.10014 0.00000 0.00000 -0.00002 -0.00002 2.10011 A3 2.10713 0.00000 0.00000 0.00006 0.00006 2.10720 A4 2.06323 0.00001 0.00000 0.00002 0.00002 2.06325 A5 2.10018 -0.00001 0.00000 -0.00004 -0.00004 2.10014 A6 2.10714 0.00000 0.00000 0.00006 0.00006 2.10719 A7 1.68904 -0.00003 0.00000 -0.00009 -0.00009 1.68896 A8 2.09289 0.00000 0.00000 0.00002 0.00002 2.09290 A9 2.09396 0.00000 0.00000 -0.00002 -0.00002 2.09393 A10 1.65512 0.00002 0.00000 0.00005 0.00005 1.65517 A11 1.71108 0.00000 0.00000 -0.00008 -0.00008 1.71099 A12 2.02904 0.00000 0.00000 0.00005 0.00005 2.02909 A13 1.68885 -0.00002 0.00000 -0.00009 -0.00009 1.68876 A14 2.09302 0.00000 0.00000 0.00001 0.00001 2.09303 A15 2.09401 0.00000 0.00000 -0.00005 -0.00005 2.09396 A16 1.65495 0.00002 0.00000 0.00011 0.00011 1.65505 A17 1.71097 0.00000 0.00000 0.00006 0.00006 1.71102 A18 2.02903 0.00000 0.00000 0.00002 0.00002 2.02905 A19 1.90272 0.00000 0.00000 0.00000 0.00000 1.90271 A20 2.35202 0.00000 0.00000 0.00001 0.00001 2.35202 A21 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 A22 1.74581 -0.00001 0.00000 -0.00015 -0.00015 1.74565 A23 1.87774 0.00000 0.00000 -0.00001 -0.00001 1.87772 A24 1.54670 0.00001 0.00000 0.00007 0.00007 1.54677 A25 1.86751 0.00000 0.00000 -0.00001 -0.00001 1.86750 A26 2.10319 0.00001 0.00000 -0.00001 -0.00001 2.10318 A27 2.20165 0.00000 0.00000 0.00005 0.00005 2.20170 A28 1.87739 0.00001 0.00000 -0.00001 -0.00001 1.87738 A29 1.74659 -0.00003 0.00000 -0.00018 -0.00018 1.74641 A30 1.54644 0.00001 0.00000 0.00014 0.00014 1.54658 A31 1.86742 0.00001 0.00000 0.00003 0.00003 1.86745 A32 2.20187 -0.00001 0.00000 -0.00011 -0.00011 2.20175 A33 2.10301 0.00001 0.00000 0.00010 0.00010 2.10311 A34 1.90275 0.00000 0.00000 -0.00001 -0.00001 1.90274 A35 2.35199 0.00000 0.00000 0.00002 0.00002 2.35201 A36 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A37 1.88434 -0.00001 0.00000 -0.00001 -0.00001 1.88433 A38 1.98197 -0.00001 0.00000 -0.00002 -0.00002 1.98195 A39 1.92138 0.00000 0.00000 -0.00003 -0.00003 1.92135 A40 1.87543 0.00000 0.00000 0.00002 0.00002 1.87545 A41 1.91888 0.00000 0.00000 0.00004 0.00004 1.91892 A42 1.90379 0.00000 0.00000 -0.00003 -0.00003 1.90376 A43 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 A44 1.98200 0.00000 0.00000 0.00001 0.00001 1.98201 A45 1.87543 0.00001 0.00000 0.00003 0.00003 1.87547 A46 1.92132 0.00000 0.00000 -0.00002 -0.00002 1.92130 A47 1.90380 0.00000 0.00000 -0.00004 -0.00004 1.90376 A48 1.91892 0.00000 0.00000 -0.00001 -0.00001 1.91891 A49 1.85766 0.00000 0.00000 0.00003 0.00003 1.85769 D1 0.00020 0.00000 0.00000 -0.00008 -0.00008 0.00011 D2 -2.97251 -0.00001 0.00000 -0.00032 -0.00032 -2.97283 D3 2.97280 0.00001 0.00000 0.00013 0.00013 2.97293 D4 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00001 D5 1.14953 0.00002 0.00000 0.00019 0.00019 1.14972 D6 -0.58795 0.00001 0.00000 0.00012 0.00012 -0.58784 D7 2.95327 0.00000 0.00000 0.00018 0.00018 2.95345 D8 -1.82236 0.00001 0.00000 -0.00002 -0.00002 -1.82238 D9 2.72334 0.00000 0.00000 -0.00009 -0.00009 2.72325 D10 -0.01863 0.00000 0.00000 -0.00002 -0.00002 -0.01865 D11 -1.14980 -0.00001 0.00000 0.00005 0.00005 -1.14975 D12 0.58798 0.00000 0.00000 0.00006 0.00006 0.58804 D13 -2.95377 0.00001 0.00000 0.00021 0.00021 -2.95356 D14 1.82221 -0.00001 0.00000 0.00027 0.00027 1.82248 D15 -2.72320 0.00000 0.00000 0.00029 0.00029 -2.72291 D16 0.01824 0.00001 0.00000 0.00043 0.00043 0.01867 D17 -0.94361 0.00001 0.00000 0.00001 0.00001 -0.94360 D18 1.00352 0.00000 0.00000 -0.00007 -0.00007 1.00346 D19 -3.05117 0.00000 0.00000 0.00001 0.00001 -3.05116 D20 -3.05428 0.00001 0.00000 -0.00001 -0.00001 -3.05429 D21 -1.10715 0.00000 0.00000 -0.00008 -0.00008 -1.10723 D22 1.12134 0.00000 0.00000 0.00000 0.00000 1.12134 D23 1.17979 0.00000 0.00000 -0.00005 -0.00005 1.17973 D24 3.12692 0.00000 0.00000 -0.00013 -0.00013 3.12679 D25 -0.92778 0.00000 0.00000 -0.00005 -0.00005 -0.92783 D26 -0.56286 0.00001 0.00000 -0.00002 -0.00002 -0.56288 D27 -2.72281 0.00001 0.00000 -0.00004 -0.00004 -2.72285 D28 1.54417 0.00000 0.00000 -0.00006 -0.00006 1.54411 D29 1.19423 -0.00001 0.00000 -0.00009 -0.00009 1.19415 D30 -0.96572 -0.00001 0.00000 -0.00011 -0.00011 -0.96582 D31 -2.98192 -0.00001 0.00000 -0.00012 -0.00012 -2.98204 D32 2.96450 0.00000 0.00000 -0.00014 -0.00014 2.96436 D33 0.80455 0.00000 0.00000 -0.00016 -0.00016 0.80439 D34 -1.21165 0.00000 0.00000 -0.00018 -0.00018 -1.21183 D35 -1.00427 -0.00001 0.00000 -0.00014 -0.00014 -1.00441 D36 0.94298 -0.00001 0.00000 -0.00019 -0.00019 0.94279 D37 3.05037 0.00000 0.00000 -0.00007 -0.00007 3.05030 D38 1.10649 0.00000 0.00000 -0.00013 -0.00013 1.10636 D39 3.05373 0.00000 0.00000 -0.00018 -0.00018 3.05356 D40 -1.12206 0.00000 0.00000 -0.00006 -0.00006 -1.12212 D41 -3.12765 0.00000 0.00000 -0.00008 -0.00008 -3.12773 D42 -1.18040 0.00000 0.00000 -0.00013 -0.00013 -1.18053 D43 0.92699 0.00001 0.00000 -0.00001 -0.00001 0.92698 D44 0.56191 0.00000 0.00000 -0.00008 -0.00008 0.56183 D45 -1.54515 0.00000 0.00000 -0.00005 -0.00005 -1.54520 D46 2.72190 -0.00001 0.00000 -0.00010 -0.00010 2.72180 D47 -1.19487 0.00001 0.00000 -0.00004 -0.00004 -1.19491 D48 2.98125 0.00001 0.00000 -0.00001 -0.00001 2.98123 D49 0.96511 0.00001 0.00000 -0.00006 -0.00006 0.96505 D50 -2.96493 0.00000 0.00000 -0.00016 -0.00016 -2.96509 D51 1.21119 0.00000 0.00000 -0.00014 -0.00014 1.21106 D52 -0.80495 -0.00001 0.00000 -0.00018 -0.00018 -0.80513 D53 1.94958 -0.00002 0.00000 -0.00018 -0.00018 1.94940 D54 -0.00552 -0.00001 0.00000 -0.00010 -0.00010 -0.00562 D55 -2.68697 -0.00001 0.00000 -0.00019 -0.00019 -2.68715 D56 -1.20245 0.00000 0.00000 -0.00011 -0.00011 -1.20256 D57 3.12564 0.00001 0.00000 -0.00003 -0.00003 3.12561 D58 0.44419 0.00001 0.00000 -0.00012 -0.00012 0.44407 D59 0.00924 0.00000 0.00000 0.00005 0.00005 0.00929 D60 -3.12409 -0.00001 0.00000 0.00000 0.00000 -3.12410 D61 0.00045 0.00000 0.00000 0.00009 0.00009 0.00054 D62 -1.86309 0.00002 0.00000 0.00029 0.00029 -1.86280 D63 1.77230 0.00000 0.00000 0.00022 0.00022 1.77252 D64 1.86329 -0.00002 0.00000 -0.00009 -0.00009 1.86320 D65 -0.00025 0.00001 0.00000 0.00010 0.00010 -0.00014 D66 -2.64804 -0.00001 0.00000 0.00004 0.00004 -2.64801 D67 -1.77192 -0.00001 0.00000 -0.00002 -0.00002 -1.77194 D68 2.64773 0.00001 0.00000 0.00018 0.00018 2.64790 D69 -0.00007 0.00000 0.00000 0.00011 0.00011 0.00004 D70 -1.94907 0.00000 0.00000 0.00000 0.00000 -1.94907 D71 1.20307 -0.00001 0.00000 -0.00003 -0.00003 1.20304 D72 0.00594 -0.00001 0.00000 -0.00008 -0.00008 0.00586 D73 -3.12511 -0.00001 0.00000 -0.00011 -0.00011 -3.12522 D74 2.68735 0.00000 0.00000 -0.00008 -0.00008 2.68727 D75 -0.44370 0.00000 0.00000 -0.00011 -0.00011 -0.44382 D76 -0.00940 0.00000 0.00000 0.00001 0.00001 -0.00938 D77 3.12385 0.00000 0.00000 0.00004 0.00004 3.12389 D78 0.00065 0.00000 0.00000 0.00004 0.00004 0.00069 D79 2.09167 0.00000 0.00000 0.00005 0.00005 2.09172 D80 -2.16064 0.00000 0.00000 0.00006 0.00006 -2.16058 D81 2.16197 0.00000 0.00000 0.00001 0.00001 2.16198 D82 -2.03020 0.00000 0.00000 0.00003 0.00003 -2.03017 D83 0.00068 0.00000 0.00000 0.00004 0.00004 0.00071 D84 -2.09033 0.00000 0.00000 0.00004 0.00004 -2.09029 D85 0.00069 0.00000 0.00000 0.00006 0.00006 0.00075 D86 2.03157 0.00000 0.00000 0.00007 0.00007 2.03163 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000886 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-2.753122D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,8) 2.1621 -DE/DX = 0.0 ! ! R7 R(3,14) 1.4906 -DE/DX = 0.0 ! ! R8 R(3,20) 1.1024 -DE/DX = 0.0 ! ! R9 R(4,9) 2.1626 -DE/DX = 0.0 ! ! R10 R(4,15) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,23) 1.1024 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4892 -DE/DX = 0.0 ! ! R13 R(7,11) 1.4089 -DE/DX = 0.0 ! ! R14 R(7,13) 1.2206 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4085 -DE/DX = 0.0 ! ! R16 R(8,22) 1.0929 -DE/DX = 0.0 ! ! R17 R(9,10) 1.4892 -DE/DX = 0.0 ! ! R18 R(9,21) 1.0929 -DE/DX = 0.0 ! ! R19 R(10,11) 1.409 -DE/DX = 0.0 ! ! R20 R(10,12) 1.2206 -DE/DX = 0.0 ! ! R21 R(14,15) 1.523 -DE/DX = 0.0 ! ! R22 R(14,16) 1.1224 -DE/DX = 0.0 ! ! R23 R(14,17) 1.1261 -DE/DX = 0.0 ! ! R24 R(15,18) 1.1261 -DE/DX = 0.0 ! ! R25 R(15,19) 1.1224 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2163 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3289 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.7298 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2142 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.3317 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7301 -DE/DX = 0.0 ! ! A7 A(2,3,8) 96.7751 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.9135 -DE/DX = 0.0 ! ! A9 A(2,3,20) 119.9748 -DE/DX = 0.0 ! ! A10 A(8,3,14) 94.8313 -DE/DX = 0.0 ! ! A11 A(8,3,20) 98.0375 -DE/DX = 0.0 ! ! A12 A(14,3,20) 116.2553 -DE/DX = 0.0 ! ! A13 A(1,4,9) 96.7641 -DE/DX = 0.0 ! ! A14 A(1,4,15) 119.9215 -DE/DX = 0.0 ! ! A15 A(1,4,23) 119.9781 -DE/DX = 0.0 ! ! A16 A(9,4,15) 94.8214 -DE/DX = 0.0 ! ! A17 A(9,4,23) 98.0313 -DE/DX = 0.0 ! ! A18 A(15,4,23) 116.2547 -DE/DX = 0.0 ! ! A19 A(8,7,11) 109.0177 -DE/DX = 0.0 ! ! A20 A(8,7,13) 134.7607 -DE/DX = 0.0 ! ! A21 A(11,7,13) 116.2192 -DE/DX = 0.0 ! ! A22 A(3,8,7) 100.0275 -DE/DX = 0.0 ! ! A23 A(3,8,9) 107.5864 -DE/DX = 0.0 ! ! A24 A(3,8,22) 88.6194 -DE/DX = 0.0 ! ! A25 A(7,8,9) 107.0002 -DE/DX = 0.0 ! ! A26 A(7,8,22) 120.504 -DE/DX = 0.0 ! ! A27 A(9,8,22) 126.1453 -DE/DX = 0.0 ! ! A28 A(4,9,8) 107.5666 -DE/DX = 0.0 ! ! A29 A(4,9,10) 100.0721 -DE/DX = 0.0 ! ! A30 A(4,9,21) 88.6046 -DE/DX = 0.0 ! ! A31 A(8,9,10) 106.9953 -DE/DX = 0.0 ! ! A32 A(8,9,21) 126.1576 -DE/DX = 0.0 ! ! A33 A(10,9,21) 120.4936 -DE/DX = 0.0 ! ! A34 A(9,10,11) 109.0194 -DE/DX = 0.0 ! ! A35 A(9,10,12) 134.7594 -DE/DX = 0.0 ! ! A36 A(11,10,12) 116.2189 -DE/DX = 0.0 ! ! A37 A(7,11,10) 107.9645 -DE/DX = 0.0 ! ! A38 A(3,14,15) 113.5584 -DE/DX = 0.0 ! ! A39 A(3,14,16) 110.087 -DE/DX = 0.0 ! ! A40 A(3,14,17) 107.454 -DE/DX = 0.0 ! ! A41 A(15,14,16) 109.9436 -DE/DX = 0.0 ! ! A42 A(15,14,17) 109.0793 -DE/DX = 0.0 ! ! A43 A(16,14,17) 106.4379 -DE/DX = 0.0 ! ! A44 A(4,15,14) 113.56 -DE/DX = 0.0 ! ! A45 A(4,15,18) 107.4544 -DE/DX = 0.0 ! ! A46 A(4,15,19) 110.0835 -DE/DX = 0.0 ! ! A47 A(14,15,18) 109.0797 -DE/DX = 0.0 ! ! A48 A(14,15,19) 109.9461 -DE/DX = 0.0 ! ! A49 A(18,15,19) 106.4361 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0114 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -170.3123 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 170.3288 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0051 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) 65.8632 -DE/DX = 0.0 ! ! D6 D(2,1,4,15) -33.6873 -DE/DX = 0.0 ! ! D7 D(2,1,4,23) 169.2098 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -104.4138 -DE/DX = 0.0 ! ! D9 D(5,1,4,15) 156.0357 -DE/DX = 0.0 ! ! D10 D(5,1,4,23) -1.0672 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -65.8785 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 33.6886 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) -169.2383 -DE/DX = 0.0 ! ! D14 D(6,2,3,8) 104.4051 -DE/DX = 0.0 ! ! D15 D(6,2,3,14) -156.0279 -DE/DX = 0.0 ! ! D16 D(6,2,3,20) 1.0452 -DE/DX = 0.0 ! ! D17 D(2,3,8,7) -54.0648 -DE/DX = 0.0 ! ! D18 D(2,3,8,9) 57.4975 -DE/DX = 0.0 ! ! D19 D(2,3,8,22) -174.8193 -DE/DX = 0.0 ! ! D20 D(14,3,8,7) -174.9975 -DE/DX = 0.0 ! ! D21 D(14,3,8,9) -63.4352 -DE/DX = 0.0 ! ! D22 D(14,3,8,22) 64.248 -DE/DX = 0.0 ! ! D23 D(20,3,8,7) 67.5967 -DE/DX = 0.0 ! ! D24 D(20,3,8,9) 179.159 -DE/DX = 0.0 ! ! D25 D(20,3,8,22) -53.1578 -DE/DX = 0.0 ! ! D26 D(2,3,14,15) -32.2493 -DE/DX = 0.0 ! ! D27 D(2,3,14,16) -156.0055 -DE/DX = 0.0 ! ! D28 D(2,3,14,17) 88.4746 -DE/DX = 0.0 ! ! D29 D(8,3,14,15) 68.4246 -DE/DX = 0.0 ! ! D30 D(8,3,14,16) -55.3316 -DE/DX = 0.0 ! ! D31 D(8,3,14,17) -170.8515 -DE/DX = 0.0 ! ! D32 D(20,3,14,15) 169.8536 -DE/DX = 0.0 ! ! D33 D(20,3,14,16) 46.0974 -DE/DX = 0.0 ! ! D34 D(20,3,14,17) -69.4225 -DE/DX = 0.0 ! ! D35 D(1,4,9,8) -57.5402 -DE/DX = 0.0 ! ! D36 D(1,4,9,10) 54.0289 -DE/DX = 0.0 ! ! D37 D(1,4,9,21) 174.7734 -DE/DX = 0.0 ! ! D38 D(15,4,9,8) 63.3969 -DE/DX = 0.0 ! ! D39 D(15,4,9,10) 174.966 -DE/DX = 0.0 ! ! D40 D(15,4,9,21) -64.2895 -DE/DX = 0.0 ! ! D41 D(23,4,9,8) -179.201 -DE/DX = 0.0 ! ! D42 D(23,4,9,10) -67.632 -DE/DX = 0.0 ! ! D43 D(23,4,9,21) 53.1125 -DE/DX = 0.0 ! ! D44 D(1,4,15,14) 32.1953 -DE/DX = 0.0 ! ! D45 D(1,4,15,18) -88.5304 -DE/DX = 0.0 ! ! D46 D(1,4,15,19) 155.9534 -DE/DX = 0.0 ! ! D47 D(9,4,15,14) -68.4613 -DE/DX = 0.0 ! ! D48 D(9,4,15,18) 170.813 -DE/DX = 0.0 ! ! D49 D(9,4,15,19) 55.2968 -DE/DX = 0.0 ! ! D50 D(23,4,15,14) -169.878 -DE/DX = 0.0 ! ! D51 D(23,4,15,18) 69.3963 -DE/DX = 0.0 ! ! D52 D(23,4,15,19) -46.12 -DE/DX = 0.0 ! ! D53 D(11,7,8,3) 111.7025 -DE/DX = 0.0 ! ! D54 D(11,7,8,9) -0.3163 -DE/DX = 0.0 ! ! D55 D(11,7,8,22) -153.9518 -DE/DX = 0.0 ! ! D56 D(13,7,8,3) -68.8955 -DE/DX = 0.0 ! ! D57 D(13,7,8,9) 179.0857 -DE/DX = 0.0 ! ! D58 D(13,7,8,22) 25.4502 -DE/DX = 0.0 ! ! D59 D(8,7,11,10) 0.5295 -DE/DX = 0.0 ! ! D60 D(13,7,11,10) -178.9973 -DE/DX = 0.0 ! ! D61 D(3,8,9,4) 0.0259 -DE/DX = 0.0 ! ! D62 D(3,8,9,10) -106.747 -DE/DX = 0.0 ! ! D63 D(3,8,9,21) 101.5454 -DE/DX = 0.0 ! ! D64 D(7,8,9,4) 106.7587 -DE/DX = 0.0 ! ! D65 D(7,8,9,10) -0.0142 -DE/DX = 0.0 ! ! D66 D(7,8,9,21) -151.7218 -DE/DX = 0.0 ! ! D67 D(22,8,9,4) -101.5235 -DE/DX = 0.0 ! ! D68 D(22,8,9,10) 151.7036 -DE/DX = 0.0 ! ! D69 D(22,8,9,21) -0.004 -DE/DX = 0.0 ! ! D70 D(4,9,10,11) -111.6733 -DE/DX = 0.0 ! ! D71 D(4,9,10,12) 68.9306 -DE/DX = 0.0 ! ! D72 D(8,9,10,11) 0.3403 -DE/DX = 0.0 ! ! D73 D(8,9,10,12) -179.0559 -DE/DX = 0.0 ! ! D74 D(21,9,10,11) 153.9739 -DE/DX = 0.0 ! ! D75 D(21,9,10,12) -25.4223 -DE/DX = 0.0 ! ! D76 D(9,10,11,7) -0.5383 -DE/DX = 0.0 ! ! D77 D(12,10,11,7) 178.9837 -DE/DX = 0.0 ! ! D78 D(3,14,15,4) 0.0375 -DE/DX = 0.0 ! ! D79 D(3,14,15,18) 119.8439 -DE/DX = 0.0 ! ! D80 D(3,14,15,19) -123.7953 -DE/DX = 0.0 ! ! D81 D(16,14,15,4) 123.8717 -DE/DX = 0.0 ! ! D82 D(16,14,15,18) -116.3219 -DE/DX = 0.0 ! ! D83 D(16,14,15,19) 0.0389 -DE/DX = 0.0 ! ! D84 D(17,14,15,4) -119.767 -DE/DX = 0.0 ! ! D85 D(17,14,15,18) 0.0394 -DE/DX = 0.0 ! ! D86 D(17,14,15,19) 116.4002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446892 1.356680 0.698333 2 6 0 -0.171848 1.354719 -0.671590 3 6 0 -0.687156 0.317184 -1.445314 4 6 0 -1.221273 0.320893 1.216127 5 1 0 0.067839 2.062794 1.367534 6 1 0 0.561739 2.059194 -1.092227 7 6 0 1.843431 -0.720430 -0.714908 8 6 0 0.470432 -1.271625 -0.545005 9 6 0 0.193871 -1.269663 0.836099 10 6 0 1.396083 -0.717561 1.519992 11 8 0 2.365895 -0.391049 0.551454 12 8 0 1.703564 -0.509038 2.682644 13 8 0 2.574725 -0.514396 -1.670181 14 6 0 -2.008824 -0.280421 -1.102059 15 6 0 -2.308245 -0.278774 0.391208 16 1 0 -2.075381 -1.326014 -1.504725 17 1 0 -2.799081 0.317819 -1.636605 18 1 0 -3.243649 0.319660 0.578424 19 1 0 -2.524652 -1.323623 0.739490 20 1 0 -0.347544 0.184845 -2.485680 21 1 0 -0.476571 -1.955262 1.360457 22 1 0 0.053133 -1.959178 -1.285047 23 1 0 -1.309233 0.191330 2.307308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397262 0.000000 3 C 2.394473 1.393079 0.000000 4 C 1.393065 2.394487 2.714511 0.000000 5 H 1.100625 2.171830 3.395480 2.172315 0.000000 6 H 2.171858 1.100623 2.172328 3.395486 2.508859 7 C 3.399590 2.893003 2.830902 3.769041 3.903284 8 C 3.048829 2.706701 2.162147 2.915402 3.865001 9 C 2.706886 3.048648 2.915328 2.162620 3.376918 10 C 2.893813 3.399379 3.768769 2.832185 3.085100 11 O 3.314801 3.314164 3.716154 3.717046 3.459537 12 O 3.470282 4.271024 4.841304 3.375520 3.319553 13 O 4.270942 3.469068 3.373716 4.841290 4.706813 14 C 2.891564 2.496691 1.490558 2.521072 3.987741 15 C 2.496731 2.891718 2.521093 1.490504 3.475907 16 H 3.834356 3.391737 2.151928 3.293151 4.932269 17 H 3.473320 2.984755 2.120570 3.259995 4.504333 18 H 2.985236 3.474168 3.260549 2.120536 3.824548 19 H 3.391578 3.834103 3.292721 2.151839 4.310832 20 H 3.394261 2.165732 1.102366 3.805955 4.306564 21 H 3.377609 3.895900 3.616726 2.399228 4.054775 22 H 3.895989 3.377700 2.399070 3.616450 4.817952 23 H 2.165750 3.394253 3.805916 1.102361 2.506368 6 7 8 9 10 6 H 0.000000 7 C 3.084058 0.000000 8 C 3.376706 1.489231 0.000000 9 C 3.864590 2.329878 1.408523 0.000000 10 C 3.902586 2.279234 2.329812 1.489242 0.000000 11 O 3.458375 1.408947 2.360173 2.360228 1.408975 12 O 4.706297 3.406994 3.538343 2.503489 1.220568 13 O 3.318058 1.220568 2.503491 3.538408 3.407004 14 C 3.475873 3.896584 2.727546 3.096275 4.319680 15 C 3.987917 4.319140 3.095690 2.727705 3.897273 16 H 4.310938 4.043221 2.721247 3.260695 4.644371 17 H 3.824113 4.845658 3.795740 4.194296 5.351215 18 H 4.505334 5.350970 4.193886 3.795904 4.846596 19 H 4.931982 4.643196 3.259319 2.720774 4.043347 20 H 2.506331 2.958975 2.560589 3.666462 4.460939 21 H 4.817634 3.348785 2.234940 1.092927 2.250375 22 H 4.055019 2.250494 1.092946 2.234837 3.348637 23 H 4.306540 4.461434 3.666488 2.560913 2.960521 11 12 13 14 15 11 O 0.000000 12 O 2.234855 0.000000 13 O 2.234834 4.439148 0.000000 14 C 4.678089 5.306418 4.624546 0.000000 15 C 4.678234 4.625832 5.305491 1.522991 0.000000 16 H 4.982667 5.699293 4.723302 1.122423 2.178417 17 H 5.653943 6.293919 5.437968 1.126115 2.169992 18 H 5.654452 5.439614 6.293278 2.170003 1.126123 19 H 4.982219 4.724109 5.697807 2.178452 1.122427 20 H 4.113222 5.603579 3.113460 2.211500 3.512233 21 H 3.343780 2.931336 4.535556 3.349160 2.665536 22 H 3.343746 4.535350 2.931578 2.665216 3.348089 23 H 4.114457 3.115821 5.603891 3.512231 2.211440 16 17 18 19 20 16 H 0.000000 17 H 1.800922 0.000000 18 H 2.900449 2.259203 0.000000 19 H 2.288745 2.900943 1.800911 0.000000 20 H 2.496075 2.597815 4.218333 4.173368 0.000000 21 H 3.340870 4.420783 3.666547 2.231412 4.403348 22 H 2.231530 3.666529 4.419774 3.338811 2.489759 23 H 4.173837 4.217831 2.597591 2.496073 4.888520 21 22 23 21 H 0.000000 22 H 2.698016 0.000000 23 H 2.489520 4.402924 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 -0.847412 -0.698841 1.436395 2 6 0 -0.847075 0.698421 1.436286 3 6 0 -1.303561 1.357047 0.296768 4 6 0 -1.303976 -1.357463 0.296923 5 1 0 -0.351036 -1.254674 2.246357 6 1 0 -0.350374 1.254185 2.246092 7 6 0 1.466890 1.139813 -0.243061 8 6 0 0.277298 0.703965 -1.025824 9 6 0 0.277662 -0.704558 -1.025598 10 6 0 1.467712 -1.139421 -0.242964 11 8 0 2.155258 0.000481 0.218681 12 8 0 1.950921 -2.219184 0.057717 13 8 0 1.949160 2.219964 0.057731 14 6 0 -2.401632 0.761385 -0.516367 15 6 0 -2.401536 -0.761607 -0.516660 16 1 0 -2.352296 1.144444 -1.570248 17 1 0 -3.376302 1.129342 -0.088862 18 1 0 -3.376459 -1.129861 -0.089966 19 1 0 -2.351437 -1.144301 -1.570642 20 1 0 -1.153341 2.444050 0.191547 21 1 0 -0.141558 -1.349627 -1.801890 22 1 0 -0.142274 1.348389 -1.802487 23 1 0 -1.153857 -2.444471 0.191669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577369 0.8578312 0.6508132 ********************************************************************** 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 -- -1.55273 -1.45887 -1.44114 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19319 -1.18302 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66068 -0.64853 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60027 -0.58562 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54616 -0.54053 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03572 -0.02014 0.02872 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09392 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13412 0.13821 0.14164 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150333 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150292 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083483 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083371 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847316 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847296 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 C 3.678891 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206801 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206963 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678901 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.258667 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265233 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.265256 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140032 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.140051 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.909899 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900637 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900626 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909899 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861273 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826742 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826743 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861294 Mulliken charges: 1 1 C -0.150333 2 C -0.150292 3 C -0.083483 4 C -0.083371 5 H 0.152684 6 H 0.152704 7 C 0.321109 8 C -0.206801 9 C -0.206963 10 C 0.321099 11 O -0.258667 12 O -0.265233 13 O -0.265256 14 C -0.140032 15 C -0.140051 16 H 0.090101 17 H 0.099363 18 H 0.099374 19 H 0.090101 20 H 0.138727 21 H 0.173258 22 H 0.173257 23 H 0.138706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002351 2 C 0.002412 3 C 0.055244 4 C 0.055335 7 C 0.321109 8 C -0.033544 9 C -0.033705 10 C 0.321099 11 O -0.258667 12 O -0.265233 13 O -0.265256 14 C 0.049431 15 C 0.049424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8578 Y= -0.0017 Z= -1.9271 Tot= 6.1666 N-N= 4.686006927488D+02 E-N=-8.394053983875D+02 KE=-4.711656983957D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RAM1|ZDO|C10H10O3|MKN112|19-Oct-201 5|0||# opt=(calcfc,ts,noeigen) am1 geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-0.4468924048,1.3566795158,0.698332 6141|C,-0.1718480509,1.3547185989,-0.6715901075|C,-0.6871561015,0.3171 836357,-1.4453143452|C,-1.2212733733,0.3208932209,1.216127484|H,0.0678 392166,2.0627936442,1.3675339524|H,0.5617390517,2.05919418,-1.09222667 85|C,1.8434313879,-0.720429567,-0.7149081634|C,0.4704323887,-1.2716251 412,-0.5450047834|C,0.1938705194,-1.2696630461,0.8360985888|C,1.396082 8014,-0.7175606797,1.5199915505|O,2.3658954892,-0.3910491974,0.5514537 312|O,1.7035643823,-0.5090381334,2.6826440445|O,2.574724961,-0.5143955 011,-1.670180844|C,-2.0088242451,-0.2804209047,-1.1020591992|C,-2.3082 452958,-0.2787738282,0.3912078837|H,-2.0753807592,-1.3260139348,-1.504 7252052|H,-2.7990805592,0.3178191667,-1.6366047471|H,-3.2436492159,0.3 196602019,0.5784240581|H,-2.5246520261,-1.3236231127,0.7394901086|H,-0 .3475441661,0.1848453989,-2.4856804696|H,-0.476571269,-1.9552615706,1. 3604568006|H,0.053132967,-1.9591782259,-1.2850471213|H,-1.3092327282,0 .1913298896,2.3073083683||Version=EM64W-G09RevD.01|State=1-A|HF=-0.051 5047|RMSD=7.417e-009|RMSF=1.302e-005|Dipole=-2.3577583,-0.3234372,-0.4 717145|PG=C01 [X(C10H10O3)]||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 19 16:06:08 2015.