Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7204. 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 18-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Di els-Alder\regioDA\B3YLP REGIO DA\PSRWENDOTSB3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- PSRWENDOTSB3LYP --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99363 0.67073 1.45818 C 1.28952 1.38432 0.24603 C 1.29046 -1.38446 0.24338 C 0.99359 -0.67325 1.45705 H 0.94687 1.31327 2.34204 H 0.94726 -1.31754 2.3396 C 2.35379 0.76424 -0.57707 H 2.41601 1.15529 -1.62406 H 3.24155 1.15212 -0.01657 C 2.35439 -0.76205 -0.57806 H 2.4177 -1.15155 -1.62549 H 3.2422 -1.14992 -0.0174 H 1.28163 -2.50202 0.28084 H 1.27991 2.50179 0.28584 C -0.31895 -0.67916 -0.90655 H -0.24367 -1.08619 -1.94864 C -0.319 0.68013 -0.90584 H -0.24219 1.08857 -1.94729 C -1.45397 1.14239 -0.18255 C -1.45336 -1.14254 -0.18269 O -2.20498 -0.00029 0.10809 O -2.00113 -2.20948 0.03965 O -2.00238 2.20902 0.03973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4374 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.344 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4814 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.1182 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4377 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4812 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1182 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0937 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1194 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1193 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5263 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1193 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1194 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.1213 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3593 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4232 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.1213 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.423 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3979 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2198 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3979 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.7194 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 113.493 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.0255 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 114.1189 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 117.6669 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.9562 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 116.3744 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 96.0359 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 110.3681 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 114.117 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 117.6771 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.924 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 116.3718 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 96.0661 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 110.3617 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 119.6953 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.0454 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 113.4867 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 114.4182 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 98.4255 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 114.7848 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.6521 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.4095 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.2771 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 114.8062 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 114.416 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 98.4138 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.4021 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.2733 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 107.654 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.605 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.6091 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 102.8857 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.3146 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 114.0796 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 108.9834 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.608 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.5625 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 102.8964 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.3316 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 108.9736 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 114.1036 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 105.5829 calculate D2E/DX2 analytically ! ! A44 A(17,19,23) 137.3297 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 115.8079 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 105.5637 calculate D2E/DX2 analytically ! ! A47 A(15,20,22) 137.3449 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 115.8075 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 109.6216 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -38.3538 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.9912 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 61.952 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 132.2419 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -9.4131 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -127.4523 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0429 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.2913 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.2791 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0306 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 165.5391 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -80.6384 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 36.3802 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -52.2894 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 61.5332 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 178.5518 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 64.0114 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 177.834 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -65.1474 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -54.4477 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) -176.8869 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) 61.3787 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 60.9997 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -61.4395 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) 176.826 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -177.952 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 59.6088 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) -62.1256 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 38.3045 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -132.2296 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) 179.9664 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 9.4323 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -62.0192 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 127.4467 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -36.4127 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -165.5794 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 80.6032 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -178.5963 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 52.2371 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -61.5804 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 65.0931 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -64.0735 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -177.891 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) 176.9764 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 54.5303 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) -61.3024 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 61.5308 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -60.9154 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,20) -176.7481 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -59.5275 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.0264 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,20) 62.1937 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.033 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 131.1625 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -110.0003 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -131.0871 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0423 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 118.8796 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 110.0711 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -118.7994 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0378 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0429 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 121.337 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) -111.9449 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -121.4657 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0859 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) 126.6322 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) 111.8522 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) -126.7679 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) -0.0499 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) 123.0945 calculate D2E/DX2 analytically ! ! D72 D(3,15,20,22) -71.1481 calculate D2E/DX2 analytically ! ! D73 D(16,15,20,21) -118.2694 calculate D2E/DX2 analytically ! ! D74 D(16,15,20,22) 47.488 calculate D2E/DX2 analytically ! ! D75 D(17,15,20,21) 6.8139 calculate D2E/DX2 analytically ! ! D76 D(17,15,20,22) 172.5713 calculate D2E/DX2 analytically ! ! D77 D(2,17,19,21) -123.0156 calculate D2E/DX2 analytically ! ! D78 D(2,17,19,23) 71.2004 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,21) -6.7349 calculate D2E/DX2 analytically ! ! D80 D(15,17,19,23) -172.519 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,21) 118.3807 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,23) -47.4034 calculate D2E/DX2 analytically ! ! D83 D(17,19,21,20) 11.1475 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) -179.5071 calculate D2E/DX2 analytically ! ! D85 D(15,20,21,19) -11.1744 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) 179.4968 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 0.993632 0.670731 1.458178 2 6 0 1.289517 1.384319 0.246031 3 6 0 1.290465 -1.384460 0.243381 4 6 0 0.993586 -0.673249 1.457054 5 1 0 0.946867 1.313268 2.342041 6 1 0 0.947263 -1.317540 2.339603 7 6 0 2.353786 0.764235 -0.577072 8 1 0 2.416013 1.155286 -1.624055 9 1 0 3.241552 1.152117 -0.016570 10 6 0 2.354391 -0.762050 -0.578056 11 1 0 2.417701 -1.151545 -1.625489 12 1 0 3.242202 -1.149920 -0.017401 13 1 0 1.281629 -2.502023 0.280836 14 1 0 1.279915 2.501785 0.285838 15 6 0 -0.318949 -0.679157 -0.906548 16 1 0 -0.243666 -1.086188 -1.948636 17 6 0 -0.318997 0.680135 -0.905842 18 1 0 -0.242189 1.088573 -1.947292 19 6 0 -1.453969 1.142390 -0.182550 20 6 0 -1.453359 -1.142543 -0.182686 21 8 0 -2.204981 -0.000288 0.108091 22 8 0 -2.001132 -2.209475 0.039653 23 8 0 -2.002376 2.209022 0.039729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437379 0.000000 3 C 2.405754 2.768781 0.000000 4 C 1.343980 2.405772 1.437693 0.000000 5 H 1.093734 2.125022 3.435138 2.175232 0.000000 6 H 2.175381 3.435146 2.125186 1.093686 2.630809 7 C 2.449695 1.481442 2.533907 2.837987 3.286652 8 H 3.429012 2.195147 3.347310 3.854876 4.232407 9 H 2.731256 1.983260 3.210691 3.249135 3.294631 10 C 2.837389 2.533767 1.481247 2.449765 3.849030 11 H 3.854564 3.347535 2.194900 3.429131 4.896933 12 H 3.247795 3.210100 1.983001 2.730844 4.111304 13 H 3.396387 3.886506 1.118225 2.193370 4.349377 14 H 2.192966 1.118216 3.886491 3.396259 2.398222 15 C 3.022746 2.858939 2.100000 2.703589 4.015641 16 H 4.027909 3.642885 2.692110 3.646921 5.058128 17 C 2.704010 2.100000 2.858956 3.022879 3.542882 18 H 3.646789 2.691514 3.641972 4.027496 4.456761 19 C 2.984158 2.787279 3.754771 3.460545 3.488090 20 C 3.459503 3.753958 2.787225 2.982704 4.262199 21 O 3.536117 3.761340 3.761965 3.536016 4.080454 22 O 4.390491 4.877122 3.399524 3.652034 5.138230 23 O 3.654367 3.399890 4.878257 4.392276 3.847213 6 7 8 9 10 6 H 0.000000 7 C 3.849557 0.000000 8 H 4.897211 1.119360 0.000000 9 H 4.112726 1.119260 1.807079 0.000000 10 C 3.286535 1.526285 2.184969 2.183199 0.000000 11 H 4.232221 2.184829 2.306832 2.928175 1.119299 12 H 3.293981 2.183232 2.928805 2.302037 1.119368 13 H 2.398609 3.543158 4.276838 4.157221 2.217210 14 H 4.349236 2.217407 2.598359 2.400224 3.543082 15 C 3.542361 3.055396 3.370462 4.101560 2.694722 16 H 4.456549 3.471600 3.493344 4.570518 2.955242 17 C 4.015847 2.694240 2.867382 3.700146 3.055215 18 H 5.057829 2.953266 2.678613 3.983487 3.470135 19 C 4.263617 3.846771 4.129753 4.698464 4.276321 20 C 3.486481 4.276178 4.725421 5.228312 3.847084 21 O 4.080618 4.672933 5.068458 5.568510 4.673216 22 O 3.844262 5.309295 5.796612 6.228097 4.631110 23 O 5.140664 4.630767 4.837427 5.349673 5.309458 11 12 13 14 15 11 H 0.000000 12 H 1.807139 0.000000 13 H 2.597792 2.400203 0.000000 14 H 4.277213 4.156618 5.003811 0.000000 15 C 2.868672 3.700540 2.700846 3.754536 0.000000 16 H 2.681710 3.985600 3.049862 4.493075 1.121289 17 C 3.370824 4.101288 3.754508 2.700931 1.359292 18 H 3.492377 4.569060 4.492098 3.049727 2.052781 19 C 4.725890 5.228382 4.580390 3.088926 2.265056 20 C 4.131206 4.698475 3.089207 4.579457 1.423232 21 O 5.069505 5.568591 4.294760 4.293770 2.246658 22 O 4.839215 5.349623 3.304584 5.746464 2.463110 23 O 5.796848 6.228271 5.747762 3.304499 3.474326 16 17 18 19 20 16 H 0.000000 17 C 2.052557 0.000000 18 H 2.174762 1.121311 0.000000 19 C 3.090381 1.423022 2.141406 0.000000 20 C 2.141287 2.265367 3.091706 2.284933 0.000000 21 O 3.042377 2.246769 3.043480 1.397929 1.397939 22 O 2.881623 3.474678 4.233078 3.403492 1.219768 23 O 4.231438 2.462796 2.881305 1.219779 3.403509 21 22 23 21 O 0.000000 22 O 2.219627 0.000000 23 O 2.219633 4.418497 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039906 -0.670779 1.425524 2 6 0 -1.296688 -1.384379 0.204502 3 6 0 -1.297677 1.384400 0.201823 4 6 0 -1.039886 0.673201 1.424402 5 1 0 -1.021514 -1.313315 2.310433 6 1 0 -1.021952 1.317493 2.307983 7 6 0 -2.334010 -0.764342 -0.652346 8 1 0 -2.362572 -1.155395 -1.700787 9 1 0 -3.239296 -1.152266 -0.120636 10 6 0 -2.334653 0.761943 -0.653350 11 1 0 -2.364319 1.151436 -1.702275 12 1 0 -3.240025 1.149771 -0.121488 13 1 0 -1.290099 2.501964 0.239542 14 1 0 -1.288317 -2.501844 0.244597 15 6 0 0.347859 0.679173 -0.895840 16 1 0 0.306054 1.086202 -1.939808 17 6 0 0.347947 -0.680119 -0.895133 18 1 0 0.304634 -1.088559 -1.938512 19 6 0 1.459133 -1.142323 -0.135774 20 6 0 1.458423 1.142610 -0.135930 21 8 0 2.200374 0.000389 0.178830 22 8 0 1.998726 2.209567 0.103882 23 8 0 2.000169 -2.208930 0.103998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2699261 0.8451404 0.6426322 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.0168519670 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.39D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.626059170 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.20D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.26D-02 3.63D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.91D-04 2.05D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.81D-07 9.92D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.90D-10 4.11D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.21D-13 1.07D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.84D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 398 with 72 vectors. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18820 -19.13704 -19.13701 -10.31481 -10.31477 Alpha occ. eigenvalues -- -10.24657 -10.24654 -10.22188 -10.22116 -10.21895 Alpha occ. eigenvalues -- -10.21873 -10.21309 -10.21228 -1.11851 -1.04035 Alpha occ. eigenvalues -- -0.99887 -0.89050 -0.83590 -0.78098 -0.77682 Alpha occ. eigenvalues -- -0.69635 -0.63643 -0.62847 -0.60108 -0.58565 Alpha occ. eigenvalues -- -0.54183 -0.50956 -0.50079 -0.48905 -0.45979 Alpha occ. eigenvalues -- -0.45342 -0.44356 -0.43439 -0.43356 -0.41978 Alpha occ. eigenvalues -- -0.41649 -0.40425 -0.39631 -0.37014 -0.36777 Alpha occ. eigenvalues -- -0.35228 -0.34024 -0.30116 -0.29312 -0.26978 Alpha occ. eigenvalues -- -0.26479 -0.24499 Alpha virt. eigenvalues -- -0.05474 -0.05278 -0.00591 0.03051 0.05431 Alpha virt. eigenvalues -- 0.08315 0.09165 0.10786 0.11305 0.11778 Alpha virt. eigenvalues -- 0.13789 0.15319 0.17011 0.17401 0.20117 Alpha virt. eigenvalues -- 0.20575 0.20901 0.21491 0.22402 0.23405 Alpha virt. eigenvalues -- 0.27306 0.29397 0.31596 0.31849 0.36240 Alpha virt. eigenvalues -- 0.41730 0.43936 0.43984 0.44882 0.44935 Alpha virt. eigenvalues -- 0.48621 0.50438 0.53397 0.54717 0.54730 Alpha virt. eigenvalues -- 0.56720 0.56983 0.58988 0.60248 0.61437 Alpha virt. eigenvalues -- 0.62328 0.63418 0.64704 0.68036 0.68851 Alpha virt. eigenvalues -- 0.71116 0.71964 0.73820 0.76418 0.76840 Alpha virt. eigenvalues -- 0.78604 0.78641 0.79363 0.80680 0.81216 Alpha virt. eigenvalues -- 0.82002 0.83060 0.83973 0.84772 0.85067 Alpha virt. eigenvalues -- 0.87415 0.87533 0.88129 0.90841 0.91326 Alpha virt. eigenvalues -- 0.93510 0.95256 0.97354 0.98338 0.98464 Alpha virt. eigenvalues -- 1.00457 1.06394 1.06436 1.08214 1.09689 Alpha virt. eigenvalues -- 1.11748 1.13016 1.18193 1.18722 1.22552 Alpha virt. eigenvalues -- 1.22585 1.29168 1.32192 1.38158 1.39157 Alpha virt. eigenvalues -- 1.39304 1.40952 1.43815 1.47318 1.50290 Alpha virt. eigenvalues -- 1.55354 1.57969 1.60365 1.64036 1.65501 Alpha virt. eigenvalues -- 1.71569 1.72887 1.74535 1.75347 1.78334 Alpha virt. eigenvalues -- 1.79810 1.80632 1.81525 1.82476 1.83871 Alpha virt. eigenvalues -- 1.85386 1.87367 1.89028 1.89186 1.90710 Alpha virt. eigenvalues -- 1.91804 1.92827 1.98789 2.00770 2.01438 Alpha virt. eigenvalues -- 2.03788 2.06891 2.07478 2.09047 2.11449 Alpha virt. eigenvalues -- 2.16767 2.19196 2.20639 2.24792 2.25981 Alpha virt. eigenvalues -- 2.30368 2.31793 2.33803 2.33994 2.36937 Alpha virt. eigenvalues -- 2.37455 2.40570 2.41966 2.45719 2.47715 Alpha virt. eigenvalues -- 2.52398 2.53314 2.58482 2.63759 2.64835 Alpha virt. eigenvalues -- 2.66685 2.67815 2.68727 2.71516 2.71987 Alpha virt. eigenvalues -- 2.74189 2.82416 2.83158 2.90590 2.91344 Alpha virt. eigenvalues -- 3.02494 3.03725 3.07916 3.15032 3.25413 Alpha virt. eigenvalues -- 4.03047 4.09760 4.14177 4.16284 4.24892 Alpha virt. eigenvalues -- 4.38878 4.41372 4.41890 4.48824 4.58380 Alpha virt. eigenvalues -- 4.61196 4.78271 4.99518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908015 0.453055 -0.042096 0.607292 0.371702 -0.042059 2 C 0.453055 4.998964 -0.016122 -0.042031 -0.052308 0.005027 3 C -0.042096 -0.016122 4.998976 0.452963 0.005031 -0.052304 4 C 0.607292 -0.042031 0.452963 4.908209 -0.042079 0.371720 5 H 0.371702 -0.052308 0.005031 -0.042079 0.565147 -0.005998 6 H -0.042059 0.005027 -0.052304 0.371720 -0.005998 0.565064 7 C -0.042641 0.375132 -0.032756 -0.031851 0.005023 -0.000030 8 H 0.004964 -0.030432 0.001367 0.000811 -0.000200 0.000017 9 H -0.007783 -0.056698 0.002269 0.003525 0.000175 -0.000016 10 C -0.031815 -0.032801 0.375189 -0.042645 -0.000031 0.005018 11 H 0.000812 0.001375 -0.030432 0.004967 0.000017 -0.000200 12 H 0.003532 0.002264 -0.056755 -0.007793 -0.000016 0.000177 13 H 0.005649 0.000032 0.368642 -0.035811 -0.000100 -0.006515 14 H -0.035821 0.368653 0.000032 0.005650 -0.006528 -0.000099 15 C -0.027019 -0.021633 0.179948 -0.010368 0.000040 0.001676 16 H 0.000556 0.001191 -0.004340 0.000726 0.000006 -0.000052 17 C -0.010444 0.179999 -0.021629 -0.027024 0.001673 0.000042 18 H 0.000729 -0.004370 0.001187 0.000556 -0.000052 0.000006 19 C -0.004584 -0.008967 0.000843 0.000284 0.000480 -0.000008 20 C 0.000286 0.000833 -0.008990 -0.004574 -0.000009 0.000481 21 O 0.000346 -0.000229 -0.000219 0.000335 -0.000025 -0.000025 22 O 0.000099 0.000005 -0.001273 -0.001193 0.000001 -0.000132 23 O -0.001186 -0.001280 0.000005 0.000099 -0.000131 0.000001 7 8 9 10 11 12 1 C -0.042641 0.004964 -0.007783 -0.031815 0.000812 0.003532 2 C 0.375132 -0.030432 -0.056698 -0.032801 0.001375 0.002264 3 C -0.032756 0.001367 0.002269 0.375189 -0.030432 -0.056755 4 C -0.031851 0.000811 0.003525 -0.042645 0.004967 -0.007793 5 H 0.005023 -0.000200 0.000175 -0.000031 0.000017 -0.000016 6 H -0.000030 0.000017 -0.000016 0.005018 -0.000200 0.000177 7 C 5.060356 0.365752 0.368667 0.345307 -0.033849 -0.032377 8 H 0.365752 0.581887 -0.032569 -0.033845 -0.009034 0.004369 9 H 0.368667 -0.032569 0.606532 -0.032368 0.004365 -0.013511 10 C 0.345307 -0.033845 -0.032368 5.060290 0.365758 0.368646 11 H -0.033849 -0.009034 0.004365 0.365758 0.581844 -0.032552 12 H -0.032377 0.004369 -0.013511 0.368646 -0.032552 0.606623 13 H 0.004720 -0.000118 -0.000119 -0.043287 -0.001445 -0.002228 14 H -0.043277 -0.001435 -0.002233 0.004721 -0.000118 -0.000119 15 C -0.013599 0.001833 0.000175 -0.031370 -0.006167 0.004609 16 H -0.000404 -0.000234 0.000011 -0.002766 0.002221 0.000084 17 C -0.031395 -0.006187 0.004608 -0.013597 0.001828 0.000175 18 H -0.002778 0.002234 0.000085 -0.000405 -0.000233 0.000011 19 C 0.000746 0.000198 -0.000024 0.000030 -0.000026 0.000013 20 C 0.000030 -0.000026 0.000013 0.000746 0.000197 -0.000024 21 O -0.000025 0.000001 0.000001 -0.000025 0.000001 0.000001 22 O -0.000001 0.000000 0.000000 0.000072 0.000002 -0.000002 23 O 0.000072 0.000002 -0.000002 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.005649 -0.035821 -0.027019 0.000556 -0.010444 0.000729 2 C 0.000032 0.368653 -0.021633 0.001191 0.179999 -0.004370 3 C 0.368642 0.000032 0.179948 -0.004340 -0.021629 0.001187 4 C -0.035811 0.005650 -0.010368 0.000726 -0.027024 0.000556 5 H -0.000100 -0.006528 0.000040 0.000006 0.001673 -0.000052 6 H -0.006515 -0.000099 0.001676 -0.000052 0.000042 0.000006 7 C 0.004720 -0.043277 -0.013599 -0.000404 -0.031395 -0.002778 8 H -0.000118 -0.001435 0.001833 -0.000234 -0.006187 0.002234 9 H -0.000119 -0.002233 0.000175 0.000011 0.004608 0.000085 10 C -0.043287 0.004721 -0.031370 -0.002766 -0.013597 -0.000405 11 H -0.001445 -0.000118 -0.006167 0.002221 0.001828 -0.000233 12 H -0.002228 -0.000119 0.004609 0.000084 0.000175 0.000011 13 H 0.551593 0.000001 -0.011584 -0.000225 0.001386 -0.000043 14 H 0.000001 0.551598 0.001387 -0.000043 -0.011592 -0.000223 15 C -0.011584 0.001387 5.492812 0.363254 0.302549 -0.041609 16 H -0.000225 -0.000043 0.363254 0.536647 -0.041599 -0.009912 17 C 0.001386 -0.011592 0.302549 -0.041599 5.492790 0.363283 18 H -0.000043 -0.000223 -0.041609 -0.009912 0.363283 0.536714 19 C -0.000032 0.000058 -0.043511 0.005579 0.293009 -0.031167 20 C 0.000056 -0.000032 0.293016 -0.031174 -0.043460 0.005581 21 O 0.000038 0.000038 -0.116310 0.002212 -0.116280 0.002215 22 O 0.001315 0.000000 -0.067232 -0.001252 0.002824 -0.000042 23 O 0.000000 0.001315 0.002824 -0.000042 -0.067270 -0.001251 19 20 21 22 23 1 C -0.004584 0.000286 0.000346 0.000099 -0.001186 2 C -0.008967 0.000833 -0.000229 0.000005 -0.001280 3 C 0.000843 -0.008990 -0.000219 -0.001273 0.000005 4 C 0.000284 -0.004574 0.000335 -0.001193 0.000099 5 H 0.000480 -0.000009 -0.000025 0.000001 -0.000131 6 H -0.000008 0.000481 -0.000025 -0.000132 0.000001 7 C 0.000746 0.000030 -0.000025 -0.000001 0.000072 8 H 0.000198 -0.000026 0.000001 0.000000 0.000002 9 H -0.000024 0.000013 0.000001 0.000000 -0.000002 10 C 0.000030 0.000746 -0.000025 0.000072 -0.000001 11 H -0.000026 0.000197 0.000001 0.000002 0.000000 12 H 0.000013 -0.000024 0.000001 -0.000002 0.000000 13 H -0.000032 0.000056 0.000038 0.001315 0.000000 14 H 0.000058 -0.000032 0.000038 0.000000 0.001315 15 C -0.043511 0.293016 -0.116310 -0.067232 0.002824 16 H 0.005579 -0.031174 0.002212 -0.001252 -0.000042 17 C 0.293009 -0.043460 -0.116280 0.002824 -0.067270 18 H -0.031167 0.005581 0.002215 -0.000042 -0.001251 19 C 4.337764 -0.028154 0.244175 0.000787 0.609816 20 C -0.028154 4.337842 0.244112 0.609778 0.000787 21 O 0.244175 0.244112 8.347317 -0.082737 -0.082742 22 O 0.000787 0.609778 -0.082737 8.006134 -0.000045 23 O 0.609816 0.000787 -0.082742 -0.000045 8.006178 Mulliken charges: 1 1 C -0.111588 2 C -0.119658 3 C -0.119538 4 C -0.111770 5 H 0.158180 6 H 0.158210 7 C -0.260821 8 H 0.150644 9 H 0.154895 10 C -0.260818 11 H 0.150669 12 H 0.154873 13 H 0.168074 14 H 0.168071 15 C -0.253720 16 H 0.179555 17 C -0.253687 18 H 0.179486 19 C 0.622692 20 C 0.622683 21 O -0.442173 22 O -0.467109 23 O -0.467150 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046592 2 C 0.048413 3 C 0.048536 4 C 0.046440 7 C 0.044718 10 C 0.044723 15 C -0.074165 17 C -0.074201 19 C 0.622692 20 C 0.622683 21 O -0.442173 22 O -0.467109 23 O -0.467150 APT charges: 1 1 C -0.577755 2 C -0.457196 3 C -0.456891 4 C -0.578287 5 H 0.593346 6 H 0.593467 7 C -1.004638 8 H 0.470608 9 H 0.516069 10 C -1.004859 11 H 0.470822 12 H 0.515826 13 H 0.581370 14 H 0.581281 15 C -0.595422 16 H 0.525078 17 C -0.595142 18 H 0.524977 19 C -0.460194 20 C -0.459863 21 O -0.064463 22 O 0.440874 23 O 0.440989 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015591 2 C 0.124085 3 C 0.124480 4 C 0.015181 7 C -0.017960 10 C -0.018210 15 C -0.070345 17 C -0.070165 19 C -0.460194 20 C -0.459863 21 O -0.064463 22 O 0.440874 23 O 0.440989 Electronic spatial extent (au): = 1918.8479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.9631 Y= -0.0007 Z= -1.5207 Tot= 7.1272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.7971 YY= -82.1339 ZZ= -67.4850 XY= 0.0022 XZ= -3.6985 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9918 YY= -4.3285 ZZ= 10.3203 XY= 0.0022 XZ= -3.6985 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3200 YYY= -0.0003 ZZZ= -2.2084 XYY= -31.7881 XXY= 0.0239 XXZ= -6.1785 XZZ= 5.9497 YZZ= -0.0056 YYZ= 1.8428 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1349.8706 YYYY= -830.6103 ZZZZ= -340.3787 XXXY= 0.0496 XXXZ= -12.0361 YYYX= -0.0207 YYYZ= -0.0078 ZZZX= -1.9380 ZZZY= 0.0025 XXYY= -392.8836 XXZZ= -273.5357 YYZZ= -178.0462 XXYZ= -0.0079 YYXZ= -11.2193 ZZXY= 0.0070 N-N= 8.190168519670D+02 E-N=-3.065542420740D+03 KE= 6.073083373373D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 183.677 -0.053 216.306 -19.477 -0.002 156.952 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 0.016712482 0.037288366 0.011830458 2 6 -0.046928684 -0.004923674 -0.019944606 3 6 -0.047123721 0.004986873 -0.019754851 4 6 0.016905496 -0.037397591 0.011515970 5 1 -0.012018239 -0.010920753 0.002501907 6 1 -0.012033680 0.010912363 0.002550945 7 6 0.034647306 0.020623002 -0.007014434 8 1 -0.002452410 -0.001253997 0.015903677 9 1 0.002359705 -0.008531741 -0.016211307 10 6 0.034798569 -0.020557614 -0.007055474 11 1 -0.002454712 0.001210905 0.015872947 12 1 0.002332635 0.008571037 -0.016232068 13 1 -0.005171212 0.019714559 -0.003584381 14 1 -0.005153431 -0.019701203 -0.003648371 15 6 0.051855642 -0.090896447 -0.026402506 16 1 0.008366824 -0.008685861 0.023855655 17 6 0.051908166 0.090841993 -0.026334847 18 1 0.008294028 0.008626965 0.023898519 19 6 -0.083047111 0.025347357 0.011421247 20 6 -0.082978593 -0.025276010 0.011342450 21 8 0.008582663 0.000000672 0.025927621 22 8 0.031313959 0.010599334 -0.005224395 23 8 0.031284317 -0.010578535 -0.005214157 ------------------------------------------------------------------- Cartesian Forces: Max 0.090896447 RMS 0.028960051 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073077756 RMS 0.012374478 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 --- -0.03652 -0.00200 0.00137 0.00494 0.00788 Eigenvalues --- 0.01409 0.01471 0.01526 0.01793 0.02003 Eigenvalues --- 0.02125 0.02474 0.02618 0.02887 0.03072 Eigenvalues --- 0.03400 0.03861 0.04060 0.04105 0.04198 Eigenvalues --- 0.04486 0.04493 0.04652 0.05075 0.06551 Eigenvalues --- 0.07421 0.07777 0.07957 0.08976 0.09000 Eigenvalues --- 0.09471 0.11103 0.11892 0.12201 0.12276 Eigenvalues --- 0.14378 0.15476 0.18164 0.18622 0.25633 Eigenvalues --- 0.27451 0.27586 0.28404 0.28641 0.28883 Eigenvalues --- 0.29106 0.29424 0.29998 0.30011 0.30051 Eigenvalues --- 0.30932 0.31017 0.32621 0.33253 0.34528 Eigenvalues --- 0.35261 0.35956 0.37361 0.43584 0.44632 Eigenvalues --- 0.55394 0.81782 0.83139 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D1 D30 1 -0.56504 -0.56481 0.14351 -0.14341 0.14140 D4 D13 D35 D67 D69 1 -0.14139 0.13862 -0.13861 -0.11023 0.11003 RFO step: Lambda0=2.353774682D-02 Lambda=-7.27514927D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.03714565 RMS(Int)= 0.00293265 Iteration 2 RMS(Cart)= 0.00444480 RMS(Int)= 0.00041471 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00041469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71625 0.00540 0.00000 -0.01412 -0.01411 2.70214 R2 2.53976 0.01495 0.00000 0.02278 0.02251 2.56226 R3 2.06686 -0.00388 0.00000 -0.00458 -0.00458 2.06228 R4 2.79952 0.03159 0.00000 0.02574 0.02563 2.82515 R5 2.11312 -0.01977 0.00000 -0.01952 -0.01952 2.09360 R6 3.96842 -0.02549 0.00000 -0.02432 -0.02408 3.94434 R7 2.71685 0.00522 0.00000 -0.02962 -0.02989 2.68696 R8 2.79915 0.03170 0.00000 0.01563 0.01599 2.81514 R9 2.11314 -0.01978 0.00000 -0.02028 -0.02028 2.09286 R10 3.96842 -0.02550 0.00000 0.23763 0.23737 4.20579 R11 2.06677 -0.00386 0.00000 -0.00361 -0.00361 2.06316 R12 2.11528 -0.01545 0.00000 -0.01567 -0.01567 2.09961 R13 2.11510 -0.00920 0.00000 -0.01305 -0.01305 2.10205 R14 2.88426 0.01722 0.00000 0.01618 0.01648 2.90075 R15 2.11517 -0.01541 0.00000 -0.01704 -0.01704 2.09813 R16 2.11530 -0.00925 0.00000 -0.00928 -0.00928 2.10602 R17 2.11893 -0.01846 0.00000 -0.02516 -0.02516 2.09377 R18 2.56869 0.07308 0.00000 0.02692 0.02721 2.59590 R19 2.68952 0.04525 0.00000 0.02413 0.02441 2.71393 R20 2.11897 -0.01849 0.00000 -0.02094 -0.02094 2.09803 R21 2.68912 0.04538 0.00000 0.04066 0.04056 2.72969 R22 2.64170 0.01801 0.00000 -0.00551 -0.00588 2.63582 R23 2.30505 -0.02427 0.00000 -0.01297 -0.01297 2.29208 R24 2.64172 0.01803 0.00000 0.01450 0.01440 2.65613 R25 2.30503 -0.02429 0.00000 -0.01338 -0.01338 2.29165 A1 2.08950 -0.00050 0.00000 0.00005 -0.00005 2.08945 A2 1.98083 0.01293 0.00000 0.02970 0.02940 2.01023 A3 2.19956 -0.01135 0.00000 -0.02313 -0.02357 2.17599 A4 1.99175 0.00335 0.00000 0.01706 0.01669 2.00844 A5 2.05367 -0.00354 0.00000 -0.00851 -0.00872 2.04495 A6 1.70966 0.00440 0.00000 0.01332 0.01352 1.72318 A7 2.03112 -0.00032 0.00000 -0.00220 -0.00177 2.02934 A8 1.67614 0.00492 0.00000 0.01197 0.01138 1.68752 A9 1.92629 -0.00745 0.00000 -0.03068 -0.03064 1.89565 A10 1.99172 0.00335 0.00000 0.03475 0.03370 2.02542 A11 2.05385 -0.00356 0.00000 0.00817 0.00696 2.06081 A12 1.70910 0.00442 0.00000 -0.02105 -0.02037 1.68873 A13 2.03107 -0.00031 0.00000 0.00941 0.00805 2.03913 A14 1.67667 0.00492 0.00000 -0.04259 -0.04234 1.63432 A15 1.92617 -0.00745 0.00000 -0.01380 -0.01359 1.91258 A16 2.08908 -0.00043 0.00000 0.00240 0.00222 2.09130 A17 2.19991 -0.01140 0.00000 -0.02526 -0.02533 2.17458 A18 1.98072 0.01291 0.00000 0.02631 0.02633 2.00704 A19 1.99697 -0.00502 0.00000 -0.01117 -0.01094 1.98604 A20 1.71785 0.01401 0.00000 0.02689 0.02701 1.74486 A21 2.00337 -0.00504 0.00000 -0.00582 -0.00628 1.99709 A22 1.87888 -0.00409 0.00000 -0.00684 -0.00683 1.87205 A23 1.92701 0.00614 0.00000 0.00873 0.00871 1.93572 A24 1.92470 -0.00588 0.00000 -0.01122 -0.01099 1.91371 A25 2.00375 -0.00508 0.00000 -0.00465 -0.00456 1.99918 A26 1.99694 -0.00499 0.00000 -0.00642 -0.00647 1.99046 A27 1.71764 0.01402 0.00000 0.01904 0.01907 1.73672 A28 1.92688 0.00615 0.00000 0.01304 0.01292 1.93980 A29 1.92463 -0.00588 0.00000 -0.01172 -0.01160 1.91304 A30 1.87892 -0.00410 0.00000 -0.01077 -0.01072 1.86820 A31 1.91297 -0.00946 0.00000 -0.02828 -0.02721 1.88576 A32 1.91304 -0.00507 0.00000 -0.03853 -0.03920 1.87384 A33 1.79569 0.01125 0.00000 -0.02426 -0.02430 1.77139 A34 1.94281 0.01238 0.00000 0.04862 0.04740 1.99021 A35 1.99106 0.00121 0.00000 0.03479 0.03335 2.02442 A36 1.90212 -0.01101 0.00000 -0.00146 -0.00237 1.89975 A37 1.91302 -0.00508 0.00000 0.01405 0.01409 1.92711 A38 1.91223 -0.00945 0.00000 -0.03738 -0.03710 1.87513 A39 1.79588 0.01122 0.00000 -0.00255 -0.00284 1.79304 A40 1.94310 0.01236 0.00000 0.02359 0.02317 1.96627 A41 1.90195 -0.01097 0.00000 -0.01366 -0.01302 1.88893 A42 1.99148 0.00120 0.00000 0.01405 0.01379 2.00527 A43 1.84277 0.00596 0.00000 0.01287 0.01261 1.85538 A44 2.39686 -0.02476 0.00000 -0.03734 -0.03769 2.35917 A45 2.02123 0.02053 0.00000 0.03256 0.03259 2.05382 A46 1.84243 0.00604 0.00000 0.00711 0.00754 1.84997 A47 2.39712 -0.02482 0.00000 -0.02389 -0.02434 2.37278 A48 2.02122 0.02051 0.00000 0.02264 0.02237 2.04359 A49 1.91326 0.01131 0.00000 0.00145 0.00111 1.91437 D1 -0.66940 -0.00502 0.00000 0.00767 0.00753 -0.66187 D2 3.14144 -0.00429 0.00000 -0.00070 -0.00081 3.14063 D3 1.08127 0.00334 0.00000 0.03127 0.03100 1.11227 D4 2.30806 0.00047 0.00000 0.04599 0.04634 2.35440 D5 -0.16429 0.00121 0.00000 0.03762 0.03800 -0.12629 D6 -2.22446 0.00884 0.00000 0.06959 0.06981 -2.15465 D7 0.00075 -0.00002 0.00000 0.02952 0.02928 0.03003 D8 2.95469 0.00889 0.00000 0.05620 0.05557 3.01026 D9 -2.95448 -0.00889 0.00000 -0.01970 -0.01910 -2.97358 D10 -0.00053 0.00002 0.00000 0.00697 0.00719 0.00666 D11 2.88920 0.00245 0.00000 -0.01959 -0.01933 2.86987 D12 -1.40741 0.00377 0.00000 -0.01644 -0.01619 -1.42360 D13 0.63495 0.00316 0.00000 -0.01597 -0.01560 0.61935 D14 -0.91262 0.00041 0.00000 -0.01399 -0.01394 -0.92656 D15 1.07396 0.00173 0.00000 -0.01084 -0.01080 1.06316 D16 3.11632 0.00112 0.00000 -0.01037 -0.01021 3.10611 D17 1.11721 -0.00548 0.00000 -0.04355 -0.04365 1.07356 D18 3.10379 -0.00416 0.00000 -0.04041 -0.04051 3.06328 D19 -1.13704 -0.00476 0.00000 -0.03993 -0.03992 -1.17696 D20 -0.95029 -0.00032 0.00000 -0.03821 -0.03883 -0.98912 D21 -3.08726 -0.00629 0.00000 -0.05241 -0.05235 -3.13961 D22 1.07126 -0.00935 0.00000 -0.04913 -0.04921 1.02205 D23 1.06464 0.00493 0.00000 -0.01579 -0.01651 1.04813 D24 -1.07232 -0.00103 0.00000 -0.03000 -0.03004 -1.10236 D25 3.08620 -0.00410 0.00000 -0.02672 -0.02690 3.05930 D26 -3.10585 0.00444 0.00000 -0.02296 -0.02350 -3.12934 D27 1.04037 -0.00153 0.00000 -0.03716 -0.03702 1.00335 D28 -1.08430 -0.00459 0.00000 -0.03388 -0.03388 -1.11818 D29 0.66854 0.00505 0.00000 -0.05354 -0.05380 0.61474 D30 -2.30784 -0.00046 0.00000 -0.07199 -0.07257 -2.38041 D31 3.14101 0.00430 0.00000 0.02365 0.02391 -3.11827 D32 0.16462 -0.00120 0.00000 0.00520 0.00514 0.16977 D33 -1.08244 -0.00332 0.00000 -0.00356 -0.00304 -1.08548 D34 2.22436 -0.00883 0.00000 -0.02201 -0.02181 2.20255 D35 -0.63552 -0.00317 0.00000 0.04573 0.04605 -0.58947 D36 -2.88991 -0.00246 0.00000 0.03734 0.03781 -2.85210 D37 1.40679 -0.00378 0.00000 0.04143 0.04191 1.44870 D38 -3.11709 -0.00111 0.00000 -0.02973 -0.03006 3.13603 D39 0.91171 -0.00040 0.00000 -0.03812 -0.03830 0.87341 D40 -1.07478 -0.00172 0.00000 -0.03403 -0.03420 -1.10898 D41 1.13609 0.00477 0.00000 0.00884 0.00828 1.14436 D42 -1.11829 0.00548 0.00000 0.00045 0.00003 -1.11826 D43 -3.10478 0.00416 0.00000 0.00454 0.00414 -3.10065 D44 3.08882 0.00630 0.00000 -0.00930 -0.00898 3.07984 D45 0.95173 0.00032 0.00000 -0.02646 -0.02578 0.92595 D46 -1.06993 0.00938 0.00000 0.00394 0.00375 -1.06618 D47 1.07391 0.00103 0.00000 -0.03238 -0.03234 1.04158 D48 -1.06317 -0.00494 0.00000 -0.04953 -0.04914 -1.11232 D49 -3.08484 0.00412 0.00000 -0.01914 -0.01961 -3.10445 D50 -1.03895 0.00153 0.00000 -0.01696 -0.01700 -1.05595 D51 3.10715 -0.00445 0.00000 -0.03412 -0.03380 3.07334 D52 1.08548 0.00461 0.00000 -0.00372 -0.00427 1.08121 D53 0.00058 -0.00001 0.00000 -0.01522 -0.01512 -0.01455 D54 2.28922 -0.00589 0.00000 -0.01628 -0.01632 2.27290 D55 -1.91987 -0.01080 0.00000 -0.02881 -0.02886 -1.94873 D56 -2.28790 0.00588 0.00000 -0.00231 -0.00212 -2.29002 D57 0.00074 0.00000 0.00000 -0.00338 -0.00331 -0.00257 D58 2.07484 -0.00491 0.00000 -0.01590 -0.01585 2.05898 D59 1.92110 0.01079 0.00000 0.00773 0.00782 1.92892 D60 -2.07344 0.00491 0.00000 0.00666 0.00662 -2.06682 D61 0.00066 0.00000 0.00000 -0.00586 -0.00592 -0.00526 D62 -0.00075 0.00001 0.00000 0.03861 0.03791 0.03716 D63 2.11773 -0.00720 0.00000 0.01653 0.01598 2.13371 D64 -1.95381 -0.00489 0.00000 0.04153 0.04096 -1.91285 D65 -2.11998 0.00721 0.00000 0.06830 0.06876 -2.05122 D66 -0.00150 0.00001 0.00000 0.04622 0.04683 0.04533 D67 2.21015 0.00231 0.00000 0.07122 0.07181 2.28196 D68 1.95219 0.00492 0.00000 -0.01056 -0.01076 1.94143 D69 -2.21252 -0.00228 0.00000 -0.03264 -0.03269 -2.24521 D70 -0.00087 0.00002 0.00000 -0.00764 -0.00771 -0.00858 D71 2.14840 -0.00903 0.00000 -0.06774 -0.06782 2.08058 D72 -1.24177 0.00503 0.00000 -0.03083 -0.03099 -1.27276 D73 -2.06419 -0.01270 0.00000 -0.09966 -0.09994 -2.16413 D74 0.82882 0.00136 0.00000 -0.06276 -0.06311 0.76571 D75 0.11892 -0.00416 0.00000 -0.01115 -0.01107 0.10786 D76 3.01194 0.00990 0.00000 0.02575 0.02576 3.03770 D77 -2.14703 0.00901 0.00000 0.01334 0.01348 -2.13355 D78 1.24268 -0.00501 0.00000 -0.03814 -0.03781 1.20487 D79 -0.11755 0.00414 0.00000 0.02229 0.02260 -0.09495 D80 -3.01102 -0.00989 0.00000 -0.02919 -0.02869 -3.03971 D81 2.06613 0.01268 0.00000 0.05295 0.05316 2.11930 D82 -0.82734 -0.00135 0.00000 0.00147 0.00188 -0.82547 D83 0.19456 -0.00457 0.00000 -0.02913 -0.02955 0.16501 D84 -3.13299 -0.00107 0.00000 -0.00149 0.00009 -3.13290 D85 -0.19503 0.00455 0.00000 0.02498 0.02519 -0.16984 D86 3.13281 0.00107 0.00000 0.00453 0.00382 3.13663 Item Value Threshold Converged? Maximum Force 0.073078 0.000450 NO RMS Force 0.012374 0.000300 NO Maximum Displacement 0.157756 0.001800 NO RMS Displacement 0.038663 0.001200 NO Predicted change in Energy=-1.648603D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985538 0.679503 1.449854 2 6 0 1.282937 1.371415 0.234349 3 6 0 1.339706 -1.399405 0.296406 4 6 0 0.996797 -0.676168 1.471596 5 1 0 0.882991 1.313774 2.331980 6 1 0 0.898470 -1.282481 2.374198 7 6 0 2.358732 0.753254 -0.599666 8 1 0 2.389194 1.131280 -1.644003 9 1 0 3.258080 1.149716 -0.078776 10 6 0 2.380675 -0.781343 -0.571703 11 1 0 2.419784 -1.200076 -1.599253 12 1 0 3.295414 -1.132700 -0.040837 13 1 0 1.317785 -2.505813 0.340277 14 1 0 1.260788 2.478677 0.264154 15 6 0 -0.344968 -0.669207 -0.961381 16 1 0 -0.218546 -1.086161 -1.980095 17 6 0 -0.327910 0.703513 -0.912697 18 1 0 -0.235096 1.166015 -1.917727 19 6 0 -1.469605 1.142593 -0.144398 20 6 0 -1.480846 -1.145561 -0.222877 21 8 0 -2.213008 -0.002437 0.141555 22 8 0 -2.003371 -2.222032 -0.025929 23 8 0 -1.964639 2.217065 0.123210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429910 0.000000 3 C 2.403692 2.772096 0.000000 4 C 1.355892 2.409409 1.421876 0.000000 5 H 1.091313 2.136197 3.422499 2.170964 0.000000 6 H 2.170569 3.430734 2.127341 1.091775 2.596645 7 C 2.468124 1.495005 2.544661 2.861511 3.329647 8 H 3.427288 2.193097 3.357228 3.861683 4.255631 9 H 2.778895 2.012060 3.212311 3.294072 3.388173 10 C 2.857826 2.547374 1.489708 2.470071 3.881231 11 H 3.858359 3.356648 2.190850 3.424834 4.912817 12 H 3.292683 3.224342 2.002413 2.789178 4.175558 13 H 3.389363 3.878831 1.107494 2.174975 4.329570 14 H 2.172252 1.107885 3.879020 3.388312 2.403255 15 C 3.066483 2.871233 2.225611 2.778445 4.035632 16 H 4.041279 3.632891 2.776460 3.682298 5.056389 17 C 2.703215 2.087256 2.943661 3.056668 3.516622 18 H 3.614864 2.641599 3.736812 4.049532 4.396813 19 C 2.963751 2.787884 3.814222 3.464457 3.420008 20 C 3.494558 3.765995 2.879167 3.038138 4.261848 21 O 3.522412 3.757355 3.820638 3.539177 4.014422 22 O 4.419323 4.876518 3.457858 3.692328 5.137387 23 O 3.581568 3.357712 4.901791 4.354199 3.715319 6 7 8 9 10 6 H 0.000000 7 C 3.888503 0.000000 8 H 4.918784 1.111067 0.000000 9 H 4.183351 1.112356 1.790318 0.000000 10 C 3.335627 1.535008 2.192721 2.177569 0.000000 11 H 4.255526 2.195085 2.331987 2.921663 1.110282 12 H 3.405902 2.178643 2.918387 2.283037 1.114459 13 H 2.410228 3.548039 4.279454 4.159717 2.221540 14 H 4.327802 2.220080 2.594194 2.423410 3.546905 15 C 3.612247 3.076398 3.344154 4.131516 2.755640 16 H 4.499570 3.454185 3.439522 4.549845 2.971941 17 C 4.031359 2.705274 2.846127 3.708617 3.107652 18 H 5.069588 2.938639 2.638754 3.947693 3.527923 19 C 4.222805 3.874922 4.139960 4.728146 4.325364 20 C 3.524867 4.299980 4.709650 5.267493 3.894313 21 O 4.037883 4.692685 5.064958 5.595428 4.713529 22 O 3.881243 5.311257 5.758254 6.249348 4.646861 23 O 5.050857 4.621345 4.822637 5.334494 5.324951 11 12 13 14 15 11 H 0.000000 12 H 1.788834 0.000000 13 H 2.584787 2.437561 0.000000 14 H 4.283548 4.156293 4.985397 0.000000 15 C 2.886616 3.783464 2.798603 3.740262 0.000000 16 H 2.668109 4.013826 3.124076 4.464656 1.107976 17 C 3.412452 4.154551 3.818118 2.657094 1.373689 18 H 3.570462 4.612083 4.581740 2.953194 2.072368 19 C 4.767814 5.281390 4.616851 3.067097 2.283613 20 C 4.136701 4.779745 3.162240 4.570433 1.436148 21 O 5.091907 5.626142 4.332768 4.270623 2.269499 22 O 4.804585 5.409620 3.353314 5.730232 2.456957 23 O 5.819527 6.238268 5.755606 3.239087 3.482849 16 17 18 19 20 16 H 0.000000 17 C 2.086679 0.000000 18 H 2.253101 1.110228 0.000000 19 C 3.146788 1.444487 2.160847 0.000000 20 C 2.164426 2.285648 3.125347 2.289526 0.000000 21 O 3.107046 2.272314 3.085136 1.394816 1.405562 22 O 2.880029 3.486021 4.264336 3.408759 1.212688 23 O 4.287661 2.458216 2.874274 1.212915 3.414833 21 22 23 21 O 0.000000 22 O 2.235755 0.000000 23 O 2.233431 4.441771 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019585 -0.721973 1.402629 2 6 0 -1.279230 -1.385025 0.162634 3 6 0 -1.353932 1.383069 0.291439 4 6 0 -1.039386 0.632664 1.457493 5 1 0 -0.937730 -1.377410 2.271344 6 1 0 -0.969588 1.216882 2.377162 7 6 0 -2.335178 -0.751926 -0.685421 8 1 0 -2.334560 -1.104061 -1.739210 9 1 0 -3.246233 -1.165848 -0.199642 10 6 0 -2.366879 0.781370 -0.620222 11 1 0 -2.380040 1.225277 -1.637817 12 1 0 -3.297979 1.114700 -0.106449 13 1 0 -1.339716 2.488145 0.363187 14 1 0 -1.251422 -2.492557 0.165713 15 6 0 0.369098 0.693052 -0.936725 16 1 0 0.268427 1.134509 -1.947958 17 6 0 0.358749 -0.680523 -0.922419 18 1 0 0.296448 -1.118406 -1.940743 19 6 0 1.481337 -1.132626 -0.133786 20 6 0 1.481329 1.156797 -0.155442 21 8 0 2.209832 0.008784 0.200860 22 8 0 1.991895 2.230738 0.082438 23 8 0 1.975079 -2.210835 0.120869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2544611 0.8369831 0.6381202 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.2234944015 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007170 -0.001192 -0.002043 Ang= -0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.642579561 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0089 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 0.015964115 0.028338942 0.009629553 2 6 -0.037090693 -0.007943338 -0.017497384 3 6 -0.036151895 0.005513808 -0.017161719 4 6 0.016168222 -0.027147610 0.011100255 5 1 -0.011218572 -0.008221081 0.001332531 6 1 -0.011434290 0.008036344 0.000909911 7 6 0.025011886 0.015357585 -0.002750333 8 1 -0.002232762 -0.000794450 0.010931465 9 1 0.002072936 -0.006220151 -0.012473115 10 6 0.025780673 -0.014575049 -0.002403862 11 1 -0.002235857 0.001074316 0.010844540 12 1 0.001741104 0.005941380 -0.012873112 13 1 -0.004130058 0.013378891 -0.003681056 14 1 -0.003968036 -0.013468862 -0.003545916 15 6 0.035439594 -0.061025665 -0.019522297 16 1 0.007580413 -0.008419202 0.018021374 17 6 0.036873017 0.063081834 -0.015371846 18 1 0.007811548 0.007569141 0.018274439 19 6 -0.059537874 0.016210877 0.006016788 20 6 -0.059667482 -0.015461189 0.004860907 21 8 0.010010778 -0.000855729 0.022407970 22 8 0.021727087 0.006334038 -0.003371505 23 8 0.021486146 -0.006704830 -0.003677586 ------------------------------------------------------------------- Cartesian Forces: Max 0.063081834 RMS 0.020857847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050385405 RMS 0.008895109 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 --- -0.03646 -0.00172 0.00137 0.00495 0.00793 Eigenvalues --- 0.01409 0.01471 0.01526 0.01799 0.02002 Eigenvalues --- 0.02123 0.02473 0.02617 0.02884 0.03086 Eigenvalues --- 0.03400 0.03868 0.04057 0.04102 0.04193 Eigenvalues --- 0.04481 0.04495 0.04651 0.05060 0.06548 Eigenvalues --- 0.07416 0.07776 0.07955 0.08970 0.08997 Eigenvalues --- 0.09462 0.11095 0.11881 0.12196 0.12268 Eigenvalues --- 0.14369 0.15466 0.18152 0.18610 0.25626 Eigenvalues --- 0.27439 0.27585 0.28404 0.28641 0.28882 Eigenvalues --- 0.29117 0.29428 0.29995 0.30021 0.30043 Eigenvalues --- 0.30930 0.31013 0.32616 0.33247 0.34526 Eigenvalues --- 0.35259 0.35953 0.37342 0.43514 0.44618 Eigenvalues --- 0.55316 0.81781 0.83141 Eigenvectors required to have negative eigenvalues: R6 R10 D29 D1 D30 1 -0.56883 -0.56583 0.14458 -0.14393 0.14196 D4 D35 D13 D69 D67 1 -0.14087 -0.13932 0.13822 0.11073 -0.10890 RFO step: Lambda0=1.578627968D-02 Lambda=-4.95510552D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.03912457 RMS(Int)= 0.00309032 Iteration 2 RMS(Cart)= 0.00469696 RMS(Int)= 0.00045723 Iteration 3 RMS(Cart)= 0.00000539 RMS(Int)= 0.00045721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70214 0.00373 0.00000 -0.01229 -0.01224 2.68990 R2 2.56226 0.01030 0.00000 0.02131 0.02110 2.58336 R3 2.06228 -0.00265 0.00000 -0.00380 -0.00380 2.05848 R4 2.82515 0.02193 0.00000 0.02107 0.02100 2.84615 R5 2.09360 -0.01348 0.00000 -0.01444 -0.01444 2.07916 R6 3.94434 -0.02127 0.00000 -0.05017 -0.04991 3.89443 R7 2.68696 0.00416 0.00000 -0.02794 -0.02818 2.65878 R8 2.81514 0.02186 0.00000 0.01121 0.01157 2.82671 R9 2.09286 -0.01343 0.00000 -0.01505 -0.01505 2.07781 R10 4.20579 -0.02030 0.00000 0.23929 0.23893 4.44473 R11 2.06316 -0.00268 0.00000 -0.00298 -0.00298 2.06018 R12 2.09961 -0.01061 0.00000 -0.01162 -0.01162 2.08800 R13 2.10205 -0.00638 0.00000 -0.01081 -0.01081 2.09124 R14 2.90075 0.01188 0.00000 0.01386 0.01422 2.91496 R15 2.09813 -0.01052 0.00000 -0.01279 -0.01279 2.08534 R16 2.10602 -0.00658 0.00000 -0.00755 -0.00755 2.09847 R17 2.09377 -0.01254 0.00000 -0.01942 -0.01942 2.07435 R18 2.59590 0.05039 0.00000 0.01873 0.01893 2.61482 R19 2.71393 0.03116 0.00000 0.01681 0.01710 2.73103 R20 2.09803 -0.01274 0.00000 -0.01591 -0.01591 2.08212 R21 2.72969 0.03161 0.00000 0.03523 0.03513 2.76481 R22 2.63582 0.01163 0.00000 -0.00962 -0.01001 2.62581 R23 2.29208 -0.01552 0.00000 -0.00870 -0.00870 2.28337 R24 2.65613 0.01161 0.00000 0.01241 0.01231 2.66844 R25 2.29165 -0.01553 0.00000 -0.00909 -0.00909 2.28255 A1 2.08945 -0.00092 0.00000 -0.00167 -0.00171 2.08774 A2 2.01023 0.01003 0.00000 0.02813 0.02755 2.03778 A3 2.17599 -0.00835 0.00000 -0.02027 -0.02094 2.15505 A4 2.00844 0.00284 0.00000 0.01411 0.01365 2.02209 A5 2.04495 -0.00265 0.00000 -0.00763 -0.00778 2.03717 A6 1.72318 0.00337 0.00000 0.01769 0.01795 1.74113 A7 2.02934 -0.00035 0.00000 -0.00258 -0.00212 2.02722 A8 1.68752 0.00347 0.00000 0.01453 0.01389 1.70141 A9 1.89565 -0.00591 0.00000 -0.03499 -0.03496 1.86068 A10 2.02542 0.00291 0.00000 0.03186 0.03072 2.05614 A11 2.06081 -0.00276 0.00000 0.00797 0.00678 2.06759 A12 1.68873 0.00362 0.00000 -0.02107 -0.02041 1.66832 A13 2.03913 -0.00031 0.00000 0.00668 0.00533 2.04445 A14 1.63432 0.00348 0.00000 -0.04344 -0.04317 1.59115 A15 1.91258 -0.00602 0.00000 -0.01329 -0.01312 1.89946 A16 2.09130 -0.00075 0.00000 0.00090 0.00086 2.09216 A17 2.17458 -0.00842 0.00000 -0.02213 -0.02236 2.15222 A18 2.00704 0.01005 0.00000 0.02542 0.02526 2.03230 A19 1.98604 -0.00409 0.00000 -0.01261 -0.01244 1.97360 A20 1.74486 0.01089 0.00000 0.02823 0.02833 1.77319 A21 1.99709 -0.00367 0.00000 -0.00619 -0.00653 1.99056 A22 1.87205 -0.00300 0.00000 -0.00600 -0.00596 1.86609 A23 1.93572 0.00409 0.00000 0.00597 0.00587 1.94159 A24 1.91371 -0.00392 0.00000 -0.00783 -0.00765 1.90606 A25 1.99918 -0.00402 0.00000 -0.00434 -0.00416 1.99502 A26 1.99046 -0.00407 0.00000 -0.00819 -0.00827 1.98220 A27 1.73672 0.01115 0.00000 0.02073 0.02076 1.75748 A28 1.93980 0.00440 0.00000 0.01035 0.01020 1.95000 A29 1.91304 -0.00403 0.00000 -0.00874 -0.00867 1.90436 A30 1.86820 -0.00309 0.00000 -0.01023 -0.01016 1.85804 A31 1.88576 -0.00772 0.00000 -0.03260 -0.03135 1.85441 A32 1.87384 -0.00343 0.00000 -0.04073 -0.04143 1.83242 A33 1.77139 0.00752 0.00000 -0.02429 -0.02417 1.74722 A34 1.99021 0.00944 0.00000 0.05011 0.04854 2.03875 A35 2.02442 0.00107 0.00000 0.03164 0.02977 2.05418 A36 1.89975 -0.00761 0.00000 -0.00056 -0.00153 1.89822 A37 1.92711 -0.00346 0.00000 0.01782 0.01784 1.94495 A38 1.87513 -0.00804 0.00000 -0.04561 -0.04531 1.82982 A39 1.79304 0.00804 0.00000 -0.00167 -0.00196 1.79108 A40 1.96627 0.00970 0.00000 0.02639 0.02597 1.99224 A41 1.88893 -0.00786 0.00000 -0.01188 -0.01124 1.87769 A42 2.00527 0.00118 0.00000 0.01289 0.01249 2.01776 A43 1.85538 0.00456 0.00000 0.01177 0.01136 1.86675 A44 2.35917 -0.01796 0.00000 -0.03350 -0.03390 2.32527 A45 2.05382 0.01476 0.00000 0.02952 0.02942 2.08324 A46 1.84997 0.00458 0.00000 0.00677 0.00713 1.85711 A47 2.37278 -0.01795 0.00000 -0.01921 -0.01970 2.35309 A48 2.04359 0.01478 0.00000 0.01844 0.01809 2.06168 A49 1.91437 0.00749 0.00000 0.00060 0.00026 1.91463 D1 -0.66187 -0.00421 0.00000 0.00129 0.00109 -0.66079 D2 3.14063 -0.00389 0.00000 -0.00348 -0.00362 3.13700 D3 1.11227 0.00215 0.00000 0.03034 0.03005 1.14232 D4 2.35440 0.00153 0.00000 0.05115 0.05151 2.40590 D5 -0.12629 0.00185 0.00000 0.04638 0.04680 -0.07949 D6 -2.15465 0.00789 0.00000 0.08020 0.08047 -2.07418 D7 0.03003 0.00008 0.00000 0.03188 0.03162 0.06165 D8 3.01026 0.00791 0.00000 0.06693 0.06623 3.07649 D9 -2.97358 -0.00770 0.00000 -0.02686 -0.02618 -2.99975 D10 0.00666 0.00013 0.00000 0.00819 0.00843 0.01509 D11 2.86987 0.00171 0.00000 -0.01829 -0.01797 2.85189 D12 -1.42360 0.00275 0.00000 -0.01431 -0.01404 -1.43764 D13 0.61935 0.00308 0.00000 -0.00926 -0.00889 0.61046 D14 -0.92656 0.00048 0.00000 -0.01561 -0.01554 -0.94210 D15 1.06316 0.00152 0.00000 -0.01163 -0.01161 1.05155 D16 3.10611 0.00184 0.00000 -0.00658 -0.00646 3.09965 D17 1.07356 -0.00449 0.00000 -0.04881 -0.04892 1.02464 D18 3.06328 -0.00345 0.00000 -0.04483 -0.04499 3.01829 D19 -1.17696 -0.00313 0.00000 -0.03978 -0.03984 -1.21679 D20 -0.98912 -0.00068 0.00000 -0.04152 -0.04227 -1.03138 D21 -3.13961 -0.00527 0.00000 -0.05545 -0.05538 3.08820 D22 1.02205 -0.00702 0.00000 -0.04845 -0.04864 0.97342 D23 1.04813 0.00376 0.00000 -0.01990 -0.02063 1.02750 D24 -1.10236 -0.00083 0.00000 -0.03382 -0.03375 -1.13611 D25 3.05930 -0.00258 0.00000 -0.02683 -0.02700 3.03230 D26 -3.12934 0.00299 0.00000 -0.02781 -0.02840 3.12544 D27 1.00335 -0.00160 0.00000 -0.04173 -0.04151 0.96184 D28 -1.11818 -0.00335 0.00000 -0.03474 -0.03477 -1.15294 D29 0.61474 0.00418 0.00000 -0.05261 -0.05280 0.56195 D30 -2.38041 -0.00137 0.00000 -0.08037 -0.08098 -2.46139 D31 -3.11827 0.00383 0.00000 0.02785 0.02822 -3.09005 D32 0.16977 -0.00172 0.00000 0.00009 0.00004 0.16980 D33 -1.08548 -0.00212 0.00000 0.00127 0.00184 -1.08364 D34 2.20255 -0.00767 0.00000 -0.02649 -0.02634 2.17621 D35 -0.58947 -0.00298 0.00000 0.04408 0.04440 -0.54507 D36 -2.85210 -0.00163 0.00000 0.04103 0.04145 -2.81065 D37 1.44870 -0.00276 0.00000 0.04435 0.04482 1.49352 D38 3.13603 -0.00177 0.00000 -0.03567 -0.03589 3.10015 D39 0.87341 -0.00042 0.00000 -0.03872 -0.03884 0.83457 D40 -1.10898 -0.00154 0.00000 -0.03540 -0.03547 -1.14445 D41 1.14436 0.00327 0.00000 0.00307 0.00250 1.14687 D42 -1.11826 0.00462 0.00000 0.00002 -0.00045 -1.11871 D43 -3.10065 0.00349 0.00000 0.00334 0.00292 -3.09772 D44 3.07984 0.00520 0.00000 -0.00946 -0.00901 3.07083 D45 0.92595 0.00042 0.00000 -0.02635 -0.02565 0.90030 D46 -1.06618 0.00684 0.00000 -0.00042 -0.00052 -1.06670 D47 1.04158 0.00120 0.00000 -0.03189 -0.03178 1.00980 D48 -1.11232 -0.00358 0.00000 -0.04879 -0.04841 -1.16073 D49 -3.10445 0.00284 0.00000 -0.02285 -0.02328 -3.12773 D50 -1.05595 0.00167 0.00000 -0.01601 -0.01597 -1.07192 D51 3.07334 -0.00311 0.00000 -0.03291 -0.03261 3.04074 D52 1.08121 0.00331 0.00000 -0.00697 -0.00748 1.07374 D53 -0.01455 0.00007 0.00000 -0.01675 -0.01665 -0.03119 D54 2.27290 -0.00525 0.00000 -0.02263 -0.02265 2.25025 D55 -1.94873 -0.00891 0.00000 -0.03442 -0.03446 -1.98319 D56 -2.29002 0.00533 0.00000 0.00105 0.00123 -2.28879 D57 -0.00257 0.00001 0.00000 -0.00483 -0.00478 -0.00735 D58 2.05898 -0.00366 0.00000 -0.01662 -0.01658 2.04240 D59 1.92892 0.00898 0.00000 0.00969 0.00979 1.93871 D60 -2.06682 0.00366 0.00000 0.00381 0.00378 -2.06303 D61 -0.00526 -0.00001 0.00000 -0.00798 -0.00803 -0.01328 D62 0.03716 0.00010 0.00000 0.03875 0.03803 0.07519 D63 2.13371 -0.00605 0.00000 0.01079 0.01018 2.14389 D64 -1.91285 -0.00346 0.00000 0.03808 0.03749 -1.87536 D65 -2.05122 0.00637 0.00000 0.07707 0.07773 -1.97349 D66 0.04533 0.00022 0.00000 0.04911 0.04988 0.09521 D67 2.28196 0.00281 0.00000 0.07640 0.07719 2.35915 D68 1.94143 0.00371 0.00000 -0.00851 -0.00870 1.93273 D69 -2.24521 -0.00244 0.00000 -0.03648 -0.03655 -2.28176 D70 -0.00858 0.00014 0.00000 -0.00919 -0.00924 -0.01781 D71 2.08058 -0.00713 0.00000 -0.07069 -0.07085 2.00973 D72 -1.27276 0.00441 0.00000 -0.03004 -0.03029 -1.30305 D73 -2.16413 -0.01108 0.00000 -0.11089 -0.11103 -2.27516 D74 0.76571 0.00046 0.00000 -0.07023 -0.07047 0.69525 D75 0.10786 -0.00395 0.00000 -0.01384 -0.01373 0.09413 D76 3.03770 0.00759 0.00000 0.02682 0.02683 3.06453 D77 -2.13355 0.00717 0.00000 0.01359 0.01381 -2.11974 D78 1.20487 -0.00432 0.00000 -0.04271 -0.04231 1.16256 D79 -0.09495 0.00383 0.00000 0.02800 0.02834 -0.06661 D80 -3.03971 -0.00766 0.00000 -0.02830 -0.02778 -3.06750 D81 2.11930 0.01121 0.00000 0.06330 0.06358 2.18288 D82 -0.82547 -0.00029 0.00000 0.00700 0.00746 -0.81801 D83 0.16501 -0.00513 0.00000 -0.03708 -0.03745 0.12756 D84 -3.13290 -0.00011 0.00000 -0.00033 0.00135 -3.13155 D85 -0.16984 0.00513 0.00000 0.03171 0.03189 -0.13795 D86 3.13663 0.00054 0.00000 0.00512 0.00446 3.14109 Item Value Threshold Converged? Maximum Force 0.050385 0.000450 NO RMS Force 0.008895 0.000300 NO Maximum Displacement 0.170887 0.001800 NO RMS Displacement 0.040594 0.001200 NO Predicted change in Energy=-1.233243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978286 0.688408 1.441517 2 6 0 1.270466 1.355363 0.218420 3 6 0 1.388419 -1.411310 0.351880 4 6 0 1.002940 -0.677606 1.488820 5 1 0 0.814847 1.317036 2.315984 6 1 0 0.847192 -1.247910 2.404805 7 6 0 2.358403 0.739857 -0.621782 8 1 0 2.354785 1.099674 -1.666467 9 1 0 3.268012 1.149869 -0.143087 10 6 0 2.403651 -0.800830 -0.561425 11 1 0 2.416192 -1.248952 -1.569775 12 1 0 3.344842 -1.117745 -0.064581 13 1 0 1.352749 -2.509215 0.399794 14 1 0 1.232576 2.454856 0.233169 15 6 0 -0.368427 -0.653616 -1.016156 16 1 0 -0.189456 -1.081478 -2.011065 17 6 0 -0.332003 0.725848 -0.914226 18 1 0 -0.217679 1.246207 -1.878664 19 6 0 -1.478097 1.139617 -0.104379 20 6 0 -1.502805 -1.145176 -0.267724 21 8 0 -2.210661 -0.007109 0.176919 22 8 0 -2.004849 -2.230486 -0.097377 23 8 0 -1.920483 2.218121 0.213640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423433 0.000000 3 C 2.400903 2.772400 0.000000 4 C 1.367056 2.412146 1.406964 0.000000 5 H 1.089301 2.146819 3.410360 2.167527 0.000000 6 H 2.166666 3.425853 2.129349 1.090199 2.566687 7 C 2.482855 1.506119 2.552724 2.881167 3.368408 8 H 3.423952 2.189503 3.363425 3.865494 4.275344 9 H 2.822545 2.040369 3.215198 3.336666 3.477498 10 C 2.874242 2.557623 1.495829 2.486097 3.910132 11 H 3.858603 3.360474 2.185277 3.417414 4.924197 12 H 3.336332 3.240276 2.021685 2.844518 4.242184 13 H 3.383815 3.869706 1.099529 2.159429 4.312924 14 H 2.155250 1.100244 3.871125 3.382559 2.409824 15 C 3.107221 2.871610 2.352048 2.855893 4.048056 16 H 4.051721 3.611118 2.860417 3.719424 5.048252 17 C 2.695882 2.060845 3.021642 3.086484 3.478365 18 H 3.572824 2.573763 3.823254 4.065823 4.320440 19 C 2.937210 2.775851 3.864235 3.463542 3.338746 20 C 3.526946 3.765643 2.968823 3.095613 4.255531 21 O 3.500334 3.738489 3.867269 3.535234 3.934801 22 O 4.448284 4.866799 3.519538 3.738215 5.134189 23 O 3.500081 3.305530 4.913320 4.307867 3.565647 6 7 8 9 10 6 H 0.000000 7 C 3.923672 0.000000 8 H 4.935508 1.104920 0.000000 9 H 4.254582 1.106638 1.776848 0.000000 10 C 3.379491 1.542533 2.198960 2.174248 0.000000 11 H 4.273061 2.203949 2.351417 2.918112 1.103513 12 H 3.514693 2.175827 2.909158 2.270273 1.110464 13 H 2.422095 3.551256 4.277568 4.165555 2.224165 14 H 4.309872 2.222532 2.589302 2.446949 3.549970 15 C 3.678843 3.087539 3.303455 4.151927 2.812982 16 H 4.538970 3.426216 3.368878 4.519108 2.984028 17 C 4.037597 2.706289 2.815038 3.706016 3.152620 18 H 5.069781 2.910729 2.585357 3.895067 3.577269 19 C 4.171721 3.891818 4.139166 4.746278 4.363736 20 C 3.560259 4.311337 4.677268 5.295607 3.932585 21 O 3.981648 4.698109 5.046418 5.608642 4.739938 22 O 3.919248 5.304329 5.705998 6.263541 4.657695 23 O 4.947181 4.603483 4.802462 5.309322 5.330377 11 12 13 14 15 11 H 0.000000 12 H 1.773476 0.000000 13 H 2.568730 2.473917 0.000000 14 H 4.285994 4.160985 4.968319 0.000000 15 C 2.900866 3.861254 2.900105 3.713034 0.000000 16 H 2.648054 4.035020 3.198291 4.423168 1.097698 17 C 3.447050 4.199991 3.876941 2.598824 1.383704 18 H 3.641224 4.644430 4.664848 2.832651 2.091883 19 C 4.797722 5.325224 4.645627 3.031756 2.297474 20 C 4.130937 4.851979 3.234249 4.549003 1.445197 21 O 5.099106 5.670578 4.359827 4.233240 2.288061 22 O 4.762035 5.464290 3.405632 5.704613 2.451234 23 O 5.831630 6.239316 5.752947 3.161994 3.488287 16 17 18 19 20 16 H 0.000000 17 C 2.118916 0.000000 18 H 2.331619 1.101810 0.000000 19 C 3.198329 1.463075 2.179014 0.000000 20 C 2.183616 2.299886 3.156801 2.290757 0.000000 21 O 3.166514 2.292854 3.125412 1.389517 1.412078 22 O 2.877164 3.493647 4.295853 3.411027 1.207876 23 O 4.339714 2.454023 2.867384 1.208310 3.423147 21 22 23 21 O 0.000000 22 O 2.249666 0.000000 23 O 2.244371 4.460263 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 -0.999398 -0.775390 1.374856 2 6 0 -1.254931 -1.380714 0.112142 3 6 0 -1.407095 1.373957 0.385702 4 6 0 -1.040513 0.586001 1.492179 5 1 0 -0.849725 -1.446983 2.219331 6 1 0 -0.912983 1.109421 2.439967 7 6 0 -2.329449 -0.733238 -0.721273 8 1 0 -2.296975 -1.038181 -1.782783 9 1 0 -3.245509 -1.176655 -0.286689 10 6 0 -2.393423 0.801696 -0.582377 11 1 0 -2.387043 1.301507 -1.566191 12 1 0 -3.349652 1.082927 -0.092820 13 1 0 -1.384909 2.468185 0.491226 14 1 0 -1.205053 -2.479053 0.070884 15 6 0 0.390153 0.706021 -0.976609 16 1 0 0.230070 1.183240 -1.952097 17 6 0 0.366817 -0.677172 -0.947124 18 1 0 0.281288 -1.147783 -1.939694 19 6 0 1.497927 -1.121034 -0.132161 20 6 0 1.500839 1.169295 -0.176391 21 8 0 2.210674 0.016768 0.225829 22 8 0 1.986471 2.249235 0.062049 23 8 0 1.944722 -2.210147 0.140273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2416195 0.8316178 0.6362018 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.6332392966 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.35D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007989 -0.000850 -0.001844 Ang= -0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.654871292 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014620069 0.021004305 0.007774799 2 6 -0.027995350 -0.008864207 -0.014477050 3 6 -0.026720265 0.004552648 -0.015038711 4 6 0.014485630 -0.018465143 0.010834160 5 1 -0.010059768 -0.005859655 0.000304862 6 1 -0.010297355 0.005479126 -0.000408798 7 6 0.017179406 0.010666245 0.000016088 8 1 -0.001988740 -0.000522065 0.006959151 9 1 0.001801336 -0.004198214 -0.009021128 10 6 0.018777032 -0.009410716 0.000693664 11 1 -0.002105186 0.000860234 0.006816836 12 1 0.001283941 0.003868903 -0.009774314 13 1 -0.003042034 0.008343681 -0.003338527 14 1 -0.002793322 -0.008545805 -0.003268382 15 6 0.022034085 -0.038801013 -0.013535017 16 1 0.006912852 -0.007993263 0.013097877 17 6 0.024505148 0.041946188 -0.008371242 18 1 0.007106199 0.006678597 0.013637584 19 6 -0.040499975 0.010289482 0.002342524 20 6 -0.040649480 -0.008867956 0.000914430 21 8 0.009948157 -0.001638244 0.018575115 22 8 0.013948996 0.003231749 -0.002211220 23 8 0.013548626 -0.003754875 -0.002522700 ------------------------------------------------------------------- Cartesian Forces: Max 0.041946188 RMS 0.014522148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033879870 RMS 0.006192358 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 --- -0.03555 -0.00086 0.00137 0.00495 0.00802 Eigenvalues --- 0.01408 0.01466 0.01525 0.01809 0.01999 Eigenvalues --- 0.02117 0.02469 0.02613 0.02878 0.03084 Eigenvalues --- 0.03399 0.03882 0.04047 0.04092 0.04182 Eigenvalues --- 0.04469 0.04491 0.04647 0.05032 0.06537 Eigenvalues --- 0.07400 0.07774 0.07950 0.08954 0.08988 Eigenvalues --- 0.09434 0.11080 0.11832 0.12169 0.12240 Eigenvalues --- 0.14339 0.15436 0.18115 0.18572 0.25597 Eigenvalues --- 0.27404 0.27583 0.28403 0.28640 0.28881 Eigenvalues --- 0.29126 0.29428 0.29975 0.30024 0.30028 Eigenvalues --- 0.30925 0.30998 0.32600 0.33232 0.34524 Eigenvalues --- 0.35254 0.35945 0.37318 0.43452 0.44581 Eigenvalues --- 0.55233 0.81780 0.83153 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D29 D4 1 0.58607 0.55453 0.14651 -0.14364 0.14049 D30 D13 D35 D69 D37 1 -0.14015 -0.13935 0.13858 -0.11104 0.10854 RFO step: Lambda0=9.737162754D-03 Lambda=-3.34235914D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.04359513 RMS(Int)= 0.00247480 Iteration 2 RMS(Cart)= 0.00344326 RMS(Int)= 0.00055206 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00055205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68990 0.00261 0.00000 -0.02691 -0.02714 2.66276 R2 2.58336 0.00722 0.00000 0.01829 0.01813 2.60149 R3 2.05848 -0.00163 0.00000 -0.00227 -0.00227 2.05621 R4 2.84615 0.01451 0.00000 0.00364 0.00401 2.85016 R5 2.07916 -0.00849 0.00000 -0.01195 -0.01195 2.06721 R6 3.89443 -0.01660 0.00000 0.22791 0.22748 4.12192 R7 2.65878 0.00396 0.00000 -0.00676 -0.00669 2.65208 R8 2.82671 0.01451 0.00000 0.01599 0.01599 2.84270 R9 2.07781 -0.00838 0.00000 -0.01092 -0.01092 2.06689 R10 4.44473 -0.01540 0.00000 -0.08645 -0.08621 4.35852 R11 2.06018 -0.00174 0.00000 -0.00358 -0.00358 2.05659 R12 2.08800 -0.00674 0.00000 -0.01032 -0.01032 2.07768 R13 2.09124 -0.00398 0.00000 -0.00506 -0.00506 2.08618 R14 2.91496 0.00780 0.00000 0.00805 0.00851 2.92348 R15 2.08534 -0.00660 0.00000 -0.00839 -0.00839 2.07694 R16 2.09847 -0.00439 0.00000 -0.01036 -0.01036 2.08812 R17 2.07435 -0.00763 0.00000 -0.01186 -0.01186 2.06249 R18 2.61482 0.03388 0.00000 0.01264 0.01272 2.62754 R19 2.73103 0.02036 0.00000 0.02727 0.02712 2.75815 R20 2.08212 -0.00805 0.00000 -0.01771 -0.01771 2.06441 R21 2.76481 0.02113 0.00000 0.00837 0.00877 2.77358 R22 2.62581 0.00753 0.00000 0.01059 0.01045 2.63626 R23 2.28337 -0.00898 0.00000 -0.00642 -0.00642 2.27695 R24 2.66844 0.00729 0.00000 -0.01423 -0.01474 2.65370 R25 2.28255 -0.00901 0.00000 -0.00585 -0.00585 2.27670 A1 2.08774 -0.00102 0.00000 -0.00260 -0.00249 2.08526 A2 2.03778 0.00712 0.00000 0.02324 0.02274 2.06051 A3 2.15505 -0.00569 0.00000 -0.01755 -0.01808 2.13698 A4 2.02209 0.00216 0.00000 0.03462 0.03357 2.05566 A5 2.03717 -0.00184 0.00000 0.01287 0.01149 2.04866 A6 1.74113 0.00252 0.00000 -0.01940 -0.01864 1.72249 A7 2.02722 -0.00031 0.00000 0.00705 0.00539 2.03261 A8 1.70141 0.00237 0.00000 -0.04439 -0.04428 1.65713 A9 1.86068 -0.00456 0.00000 -0.01982 -0.01960 1.84108 A10 2.05614 0.00216 0.00000 0.01338 0.01284 2.06898 A11 2.06759 -0.00193 0.00000 -0.00670 -0.00684 2.06075 A12 1.66832 0.00280 0.00000 0.02079 0.02106 1.68938 A13 2.04445 -0.00026 0.00000 -0.00632 -0.00575 2.03870 A14 1.59115 0.00246 0.00000 0.02126 0.02061 1.61176 A15 1.89946 -0.00468 0.00000 -0.03947 -0.03947 1.85999 A16 2.09216 -0.00091 0.00000 -0.00504 -0.00505 2.08711 A17 2.15222 -0.00580 0.00000 -0.01533 -0.01645 2.13577 A18 2.03230 0.00733 0.00000 0.02792 0.02686 2.05916 A19 1.97360 -0.00323 0.00000 -0.00841 -0.00854 1.96505 A20 1.77319 0.00796 0.00000 0.02016 0.02018 1.79336 A21 1.99056 -0.00233 0.00000 -0.00544 -0.00518 1.98538 A22 1.86609 -0.00203 0.00000 -0.00912 -0.00904 1.85705 A23 1.94159 0.00238 0.00000 0.00714 0.00697 1.94856 A24 1.90606 -0.00241 0.00000 -0.00379 -0.00380 1.90227 A25 1.99502 -0.00296 0.00000 -0.00761 -0.00784 1.98718 A26 1.98220 -0.00320 0.00000 -0.01376 -0.01367 1.96853 A27 1.75748 0.00850 0.00000 0.03029 0.03033 1.78780 A28 1.95000 0.00288 0.00000 0.00243 0.00222 1.95222 A29 1.90436 -0.00260 0.00000 -0.00350 -0.00338 1.90098 A30 1.85804 -0.00218 0.00000 -0.00467 -0.00459 1.85345 A31 1.85441 -0.00619 0.00000 -0.04836 -0.04808 1.80633 A32 1.83242 -0.00217 0.00000 0.02507 0.02497 1.85738 A33 1.74722 0.00491 0.00000 -0.00655 -0.00668 1.74054 A34 2.03875 0.00688 0.00000 0.02378 0.02337 2.06212 A35 2.05418 0.00070 0.00000 0.01250 0.01185 2.06604 A36 1.89822 -0.00492 0.00000 -0.01170 -0.01098 1.88724 A37 1.94495 -0.00232 0.00000 -0.03882 -0.03982 1.90513 A38 1.82982 -0.00664 0.00000 -0.03731 -0.03565 1.79416 A39 1.79108 0.00568 0.00000 -0.03277 -0.03261 1.75847 A40 1.99224 0.00743 0.00000 0.05482 0.05296 2.04521 A41 1.87769 -0.00544 0.00000 0.00194 0.00065 1.87834 A42 2.01776 0.00099 0.00000 0.03785 0.03538 2.05314 A43 1.86675 0.00305 0.00000 0.00524 0.00544 1.87219 A44 2.32527 -0.01203 0.00000 -0.01409 -0.01460 2.31067 A45 2.08324 0.00986 0.00000 0.01384 0.01340 2.09664 A46 1.85711 0.00311 0.00000 0.01238 0.01160 1.86871 A47 2.35309 -0.01212 0.00000 -0.03088 -0.03125 2.32184 A48 2.06168 0.01000 0.00000 0.02635 0.02624 2.08792 A49 1.91463 0.00503 0.00000 0.00083 0.00016 1.91479 D1 -0.66079 -0.00340 0.00000 0.04668 0.04687 -0.61391 D2 3.13700 -0.00331 0.00000 -0.03522 -0.03580 3.10121 D3 1.14232 0.00131 0.00000 -0.00468 -0.00534 1.13698 D4 2.40590 0.00214 0.00000 0.09010 0.09082 2.49673 D5 -0.07949 0.00223 0.00000 0.00819 0.00816 -0.07134 D6 -2.07418 0.00685 0.00000 0.03873 0.03862 -2.03556 D7 0.06165 0.00012 0.00000 -0.03516 -0.03490 0.02675 D8 3.07649 0.00669 0.00000 0.04010 0.03930 3.11578 D9 -2.99975 -0.00641 0.00000 -0.08353 -0.08273 -3.08248 D10 0.01509 0.00016 0.00000 -0.00827 -0.00854 0.00655 D11 2.85189 0.00115 0.00000 -0.03903 -0.03945 2.81245 D12 -1.43764 0.00190 0.00000 -0.04187 -0.04236 -1.48000 D13 0.61046 0.00280 0.00000 -0.03663 -0.03699 0.57347 D14 -0.94210 0.00047 0.00000 0.04454 0.04466 -0.89744 D15 1.05155 0.00122 0.00000 0.04169 0.04175 1.09330 D16 3.09965 0.00212 0.00000 0.04694 0.04712 -3.13641 D17 1.02464 -0.00356 0.00000 -0.00220 -0.00176 1.02287 D18 3.01829 -0.00282 0.00000 -0.00505 -0.00468 3.01362 D19 -1.21679 -0.00192 0.00000 0.00020 0.00069 -1.21610 D20 -1.03138 -0.00086 0.00000 0.03647 0.03557 -0.99581 D21 3.08820 -0.00426 0.00000 0.01643 0.01600 3.10419 D22 0.97342 -0.00509 0.00000 0.00448 0.00455 0.97796 D23 1.02750 0.00262 0.00000 0.05617 0.05556 1.08306 D24 -1.13611 -0.00078 0.00000 0.03613 0.03599 -1.10012 D25 3.03230 -0.00161 0.00000 0.02417 0.02454 3.05683 D26 3.12544 0.00180 0.00000 0.03871 0.03829 -3.11945 D27 0.96184 -0.00160 0.00000 0.01867 0.01872 0.98055 D28 -1.15294 -0.00243 0.00000 0.00672 0.00727 -1.14568 D29 0.56195 0.00331 0.00000 0.00850 0.00881 0.57076 D30 -2.46139 -0.00193 0.00000 -0.05882 -0.05918 -2.52057 D31 -3.09005 0.00319 0.00000 0.00743 0.00764 -3.08241 D32 0.16980 -0.00205 0.00000 -0.05990 -0.06036 0.10945 D33 -1.08364 -0.00129 0.00000 -0.02870 -0.02839 -1.11203 D34 2.17621 -0.00653 0.00000 -0.09603 -0.09638 2.07982 D35 -0.54507 -0.00263 0.00000 -0.00048 -0.00085 -0.54592 D36 -2.81065 -0.00095 0.00000 0.01629 0.01588 -2.79476 D37 1.49352 -0.00190 0.00000 0.01025 0.00995 1.50347 D38 3.10015 -0.00200 0.00000 0.00079 0.00072 3.10087 D39 0.83457 -0.00032 0.00000 0.01756 0.01745 0.85202 D40 -1.14445 -0.00127 0.00000 0.01152 0.01152 -1.13293 D41 1.14687 0.00204 0.00000 0.03557 0.03575 1.18262 D42 -1.11871 0.00372 0.00000 0.05234 0.05248 -1.06622 D43 -3.09772 0.00278 0.00000 0.04631 0.04655 -3.05118 D44 3.07083 0.00404 0.00000 0.05817 0.05808 3.12891 D45 0.90030 0.00043 0.00000 0.04233 0.04333 0.94362 D46 -1.06670 0.00461 0.00000 0.04969 0.05010 -1.01661 D47 1.00980 0.00135 0.00000 0.04053 0.04024 1.05004 D48 -1.16073 -0.00226 0.00000 0.02469 0.02548 -1.13525 D49 -3.12773 0.00192 0.00000 0.03206 0.03225 -3.09548 D50 -1.07192 0.00164 0.00000 0.04726 0.04692 -1.02500 D51 3.04074 -0.00197 0.00000 0.03142 0.03216 3.07289 D52 1.07374 0.00221 0.00000 0.03878 0.03893 1.11266 D53 -0.03119 0.00015 0.00000 0.01922 0.01907 -0.01212 D54 2.25025 -0.00443 0.00000 -0.00511 -0.00528 2.24497 D55 -1.98319 -0.00703 0.00000 -0.01161 -0.01173 -1.99491 D56 -2.28879 0.00455 0.00000 0.02930 0.02927 -2.25952 D57 -0.00735 -0.00003 0.00000 0.00497 0.00492 -0.00243 D58 2.04240 -0.00263 0.00000 -0.00153 -0.00152 2.04088 D59 1.93871 0.00712 0.00000 0.03860 0.03860 1.97731 D60 -2.06303 0.00254 0.00000 0.01426 0.01425 -2.04879 D61 -0.01328 -0.00006 0.00000 0.00777 0.00780 -0.00548 D62 0.07519 0.00008 0.00000 -0.04687 -0.04618 0.02901 D63 2.14389 -0.00506 0.00000 -0.08544 -0.08626 2.05763 D64 -1.87536 -0.00251 0.00000 0.01021 0.01040 -1.86495 D65 -1.97349 0.00551 0.00000 -0.01736 -0.01679 -1.99028 D66 0.09521 0.00037 0.00000 -0.05593 -0.05688 0.03834 D67 2.35915 0.00292 0.00000 0.03971 0.03979 2.39894 D68 1.93273 0.00279 0.00000 -0.04780 -0.04724 1.88549 D69 -2.28176 -0.00236 0.00000 -0.08637 -0.08732 -2.36908 D70 -0.01781 0.00020 0.00000 0.00927 0.00934 -0.00848 D71 2.00973 -0.00536 0.00000 -0.01892 -0.01926 1.99047 D72 -1.30305 0.00357 0.00000 0.04403 0.04355 -1.25949 D73 -2.27516 -0.00932 0.00000 -0.07632 -0.07671 -2.35186 D74 0.69525 -0.00039 0.00000 -0.01336 -0.01389 0.68135 D75 0.09413 -0.00352 0.00000 -0.04009 -0.04048 0.05365 D76 3.06453 0.00541 0.00000 0.02286 0.02234 3.08687 D77 -2.11974 0.00558 0.00000 0.08537 0.08558 -2.03417 D78 1.16256 -0.00331 0.00000 0.03969 0.03997 1.20253 D79 -0.06661 0.00339 0.00000 0.02677 0.02654 -0.04007 D80 -3.06750 -0.00551 0.00000 -0.01892 -0.01907 -3.08657 D81 2.18288 0.00956 0.00000 0.13325 0.13356 2.31644 D82 -0.81801 0.00067 0.00000 0.08757 0.08795 -0.73005 D83 0.12756 -0.00503 0.00000 -0.05251 -0.05260 0.07496 D84 -3.13155 0.00039 0.00000 -0.01691 -0.01626 3.13538 D85 -0.13795 0.00503 0.00000 0.05757 0.05791 -0.08004 D86 3.14109 0.00029 0.00000 0.01340 0.01155 -3.13055 Item Value Threshold Converged? Maximum Force 0.033880 0.000450 NO RMS Force 0.006192 0.000300 NO Maximum Displacement 0.194003 0.001800 NO RMS Displacement 0.044386 0.001200 NO Predicted change in Energy=-9.783249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980890 0.689130 1.459596 2 6 0 1.317525 1.368737 0.272036 3 6 0 1.368724 -1.393300 0.325846 4 6 0 0.991706 -0.687342 1.478700 5 1 0 0.748886 1.283287 2.341134 6 1 0 0.762817 -1.259437 2.375762 7 6 0 2.380790 0.761155 -0.608363 8 1 0 2.350829 1.149931 -1.636355 9 1 0 3.315179 1.140127 -0.158889 10 6 0 2.401379 -0.785548 -0.583631 11 1 0 2.379829 -1.211240 -1.596686 12 1 0 3.349089 -1.123970 -0.127226 13 1 0 1.314405 -2.485426 0.350286 14 1 0 1.260227 2.461090 0.284003 15 6 0 -0.368339 -0.678129 -1.012347 16 1 0 -0.170424 -1.165453 -1.968665 17 6 0 -0.351931 0.711513 -0.968414 18 1 0 -0.176589 1.238509 -1.909133 19 6 0 -1.489532 1.143559 -0.147815 20 6 0 -1.500107 -1.144360 -0.217356 21 8 0 -2.185452 -0.004174 0.232395 22 8 0 -1.953360 -2.238198 0.005285 23 8 0 -1.917639 2.232963 0.138076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409073 0.000000 3 C 2.402565 2.763035 0.000000 4 C 1.376647 2.406170 1.403421 0.000000 5 H 1.088098 2.147515 3.407301 2.164748 0.000000 6 H 2.164215 3.411841 2.141775 1.088303 2.542997 7 C 2.498272 1.508241 2.557088 2.895432 3.411050 8 H 3.416721 2.181180 3.358986 3.863464 4.290038 9 H 2.876073 2.056351 3.231394 3.379329 3.585592 10 C 2.892618 2.558876 1.504289 2.500006 3.945258 11 H 3.861256 3.358108 2.179818 3.414579 4.938528 12 H 3.378417 3.240409 2.049307 2.885636 4.318419 13 H 3.379291 3.854958 1.093750 2.147221 4.299591 14 H 2.144735 1.093920 3.856143 3.378169 2.424970 15 C 3.130546 2.946428 2.306429 2.838154 4.042422 16 H 4.064232 3.695518 2.772304 3.669259 5.041411 17 C 2.769864 2.181225 3.010980 3.122583 3.534379 18 H 3.604152 2.647043 3.782795 4.068320 4.350090 19 C 2.982157 2.847200 3.850926 3.486300 3.350359 20 C 3.511296 3.807126 2.930398 3.048705 4.182979 21 O 3.465894 3.762620 3.817142 3.480565 3.835972 22 O 4.392505 4.876456 3.442798 3.639989 5.015893 23 O 3.539958 3.351286 4.897470 4.334713 3.586880 6 7 8 9 10 6 H 0.000000 7 C 3.950396 0.000000 8 H 4.942056 1.099460 0.000000 9 H 4.323992 1.103961 1.764362 0.000000 10 C 3.415767 1.547037 2.203829 2.173398 0.000000 11 H 4.289218 2.206156 2.361682 2.910510 1.099072 12 H 3.601681 2.173199 2.905963 2.264572 1.104984 13 H 2.431019 3.549151 4.270450 4.172168 2.223353 14 H 4.297114 2.223006 2.568331 2.482726 3.549038 15 C 3.618938 3.129289 3.335426 4.195564 2.804759 16 H 4.444527 3.474325 3.439208 4.554165 2.945644 17 C 4.038666 2.756785 2.818381 3.779781 3.157525 18 H 5.048023 2.908618 2.543639 3.907107 3.535488 19 C 4.149205 3.916341 4.118758 4.804726 4.364696 20 C 3.443593 4.341110 4.701813 5.330036 3.935035 21 O 3.855126 4.705653 5.040043 5.632005 4.723925 22 O 3.735606 5.306368 5.718431 6.260794 4.628258 23 O 4.938515 4.604332 4.747776 5.353958 5.318475 11 12 13 14 15 11 H 0.000000 12 H 1.762497 0.000000 13 H 2.559176 2.494297 0.000000 14 H 4.275102 4.169545 4.947257 0.000000 15 C 2.859735 3.847270 2.820411 3.766622 0.000000 16 H 2.577645 3.972353 3.053618 4.502564 1.091421 17 C 3.399149 4.215940 3.838759 2.688609 1.390434 18 H 3.554457 4.602924 4.603882 2.892920 2.124734 19 C 4.755655 5.343629 4.612993 3.079534 2.307171 20 C 4.118365 4.850077 3.168937 4.568377 1.459548 21 O 5.064024 5.658129 4.291796 4.237085 2.303367 22 O 4.732598 5.419874 3.295215 5.699836 2.445747 23 O 5.774093 6.251224 5.723140 3.189383 3.492600 16 17 18 19 20 16 H 0.000000 17 C 2.134584 0.000000 18 H 2.404707 1.092438 0.000000 19 C 3.222899 1.467713 2.198881 0.000000 20 C 2.198997 2.307956 3.208095 2.289000 0.000000 21 O 3.202120 2.305635 3.188406 1.395047 1.404278 22 O 2.868122 3.494776 4.348494 3.416848 1.204777 23 O 4.363524 2.447563 2.865529 1.204911 3.421545 21 22 23 21 O 0.000000 22 O 2.257500 0.000000 23 O 2.255084 4.473275 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 -0.986606 -0.727094 1.419794 2 6 0 -1.302602 -1.382007 0.212847 3 6 0 -1.368993 1.377888 0.326565 4 6 0 -1.004884 0.648553 1.468969 5 1 0 -0.764183 -1.339388 2.291334 6 1 0 -0.791889 1.201856 2.381599 7 6 0 -2.356276 -0.760394 -0.669286 8 1 0 -2.309529 -1.126270 -1.705028 9 1 0 -3.295030 -1.153759 -0.241811 10 6 0 -2.385295 0.785268 -0.610888 11 1 0 -2.351426 1.233282 -1.613930 12 1 0 -3.341215 1.108897 -0.160920 13 1 0 -1.320736 2.469464 0.375771 14 1 0 -1.239777 -2.474065 0.201645 15 6 0 0.390815 0.700912 -1.001740 16 1 0 0.204109 1.208216 -1.949887 17 6 0 0.381037 -0.689425 -0.988583 18 1 0 0.221974 -1.196415 -1.943089 19 6 0 1.508980 -1.133864 -0.161298 20 6 0 1.508603 1.155056 -0.180408 21 8 0 2.193365 0.008612 0.254060 22 8 0 1.952893 2.245932 0.072740 23 8 0 1.938621 -2.227190 0.106760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2317199 0.8335234 0.6374884 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.4726427779 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.37D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.008763 -0.003079 0.001868 Ang= 1.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.664761433 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012604421 0.014593892 0.006468280 2 6 -0.019246191 -0.006216501 -0.010436568 3 6 -0.019379281 0.005225676 -0.010461967 4 6 0.012773823 -0.013957232 0.006979425 5 1 -0.008524079 -0.003659471 -0.000869144 6 1 -0.008516197 0.003412835 -0.001050276 7 6 0.011859851 0.006562960 0.001909413 8 1 -0.001673223 -0.000291354 0.003685823 9 1 0.001349844 -0.002501113 -0.006338709 10 6 0.012323288 -0.006080922 0.002109809 11 1 -0.001809819 0.000374334 0.003711737 12 1 0.001360261 0.002339981 -0.006482322 13 1 -0.002542160 0.004479814 -0.002997502 14 1 -0.002422931 -0.004484262 -0.003095162 15 6 0.012674594 -0.020007958 -0.008025306 16 1 0.006699475 -0.007290912 0.009660200 17 6 0.012929221 0.020847414 -0.006330863 18 1 0.006647082 0.006947854 0.009656580 19 6 -0.025302581 0.006316841 0.000641459 20 6 -0.025444734 -0.005976487 0.000404056 21 8 0.008758855 -0.000541317 0.014296941 22 8 0.007491493 0.001445591 -0.001671568 23 8 0.007388990 -0.001539662 -0.001764337 ------------------------------------------------------------------- Cartesian Forces: Max 0.025444734 RMS 0.009337795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019702627 RMS 0.004059012 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 --- -0.03486 -0.00106 0.00138 0.00495 0.00807 Eigenvalues --- 0.01406 0.01504 0.01523 0.01788 0.01996 Eigenvalues --- 0.02101 0.02465 0.02610 0.02852 0.02973 Eigenvalues --- 0.03396 0.03912 0.04041 0.04085 0.04197 Eigenvalues --- 0.04460 0.04469 0.04644 0.04994 0.06536 Eigenvalues --- 0.07391 0.07771 0.07946 0.08948 0.08984 Eigenvalues --- 0.09424 0.11067 0.11716 0.12130 0.12196 Eigenvalues --- 0.14296 0.15418 0.18081 0.18559 0.25522 Eigenvalues --- 0.27316 0.27582 0.28403 0.28640 0.28879 Eigenvalues --- 0.29134 0.29435 0.29900 0.30014 0.30039 Eigenvalues --- 0.30922 0.30970 0.32589 0.33221 0.34523 Eigenvalues --- 0.35253 0.35927 0.37321 0.43379 0.44566 Eigenvalues --- 0.55208 0.81776 0.83150 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D29 D4 1 0.58100 0.56271 0.14574 -0.14386 0.13940 D13 D30 D35 D69 D67 1 -0.13931 -0.13847 0.13800 -0.11183 0.11042 RFO step: Lambda0=4.676140102D-03 Lambda=-2.24228938D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.04421044 RMS(Int)= 0.00157444 Iteration 2 RMS(Cart)= 0.00172507 RMS(Int)= 0.00059953 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00059953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66276 0.00136 0.00000 -0.02411 -0.02416 2.63860 R2 2.60149 0.00584 0.00000 0.01866 0.01861 2.62010 R3 2.05621 -0.00089 0.00000 -0.00119 -0.00119 2.05501 R4 2.85016 0.00924 0.00000 0.00305 0.00331 2.85348 R5 2.06721 -0.00438 0.00000 -0.00554 -0.00554 2.06167 R6 4.12192 -0.01151 0.00000 0.20865 0.20818 4.33010 R7 2.65208 0.00129 0.00000 -0.00684 -0.00683 2.64525 R8 2.84270 0.00924 0.00000 0.01451 0.01464 2.85734 R9 2.06689 -0.00441 0.00000 -0.00492 -0.00492 2.06196 R10 4.35852 -0.01144 0.00000 -0.12424 -0.12404 4.23448 R11 2.05659 -0.00087 0.00000 -0.00203 -0.00203 2.05456 R12 2.07768 -0.00350 0.00000 -0.00451 -0.00451 2.07317 R13 2.08618 -0.00230 0.00000 -0.00322 -0.00322 2.08296 R14 2.92348 0.00526 0.00000 0.00944 0.00994 2.93342 R15 2.07694 -0.00353 0.00000 -0.00327 -0.00327 2.07367 R16 2.08812 -0.00223 0.00000 -0.00663 -0.00663 2.08149 R17 2.06249 -0.00399 0.00000 -0.00561 -0.00561 2.05688 R18 2.62754 0.01970 0.00000 0.00041 0.00036 2.62790 R19 2.75815 0.01351 0.00000 0.02561 0.02550 2.78365 R20 2.06441 -0.00390 0.00000 -0.00916 -0.00916 2.05524 R21 2.77358 0.01355 0.00000 0.00476 0.00512 2.77869 R22 2.63626 0.00452 0.00000 0.01209 0.01191 2.64817 R23 2.27695 -0.00444 0.00000 -0.00329 -0.00329 2.27366 R24 2.65370 0.00442 0.00000 -0.01359 -0.01407 2.63963 R25 2.27670 -0.00444 0.00000 -0.00276 -0.00276 2.27394 A1 2.08526 -0.00082 0.00000 -0.00198 -0.00157 2.08368 A2 2.06051 0.00444 0.00000 0.01668 0.01583 2.07634 A3 2.13698 -0.00348 0.00000 -0.01321 -0.01404 2.12293 A4 2.05566 0.00130 0.00000 0.02452 0.02347 2.07913 A5 2.04866 -0.00094 0.00000 0.01551 0.01412 2.06278 A6 1.72249 0.00149 0.00000 -0.01995 -0.01942 1.70308 A7 2.03261 -0.00019 0.00000 0.00671 0.00521 2.03782 A8 1.65713 0.00181 0.00000 -0.03902 -0.03893 1.61820 A9 1.84108 -0.00343 0.00000 -0.02371 -0.02347 1.81761 A10 2.06898 0.00133 0.00000 0.00388 0.00318 2.07217 A11 2.06075 -0.00105 0.00000 -0.00154 -0.00157 2.05918 A12 1.68938 0.00164 0.00000 0.02482 0.02526 1.71464 A13 2.03870 -0.00016 0.00000 -0.00331 -0.00270 2.03600 A14 1.61176 0.00182 0.00000 0.02723 0.02668 1.63844 A15 1.85999 -0.00347 0.00000 -0.04895 -0.04900 1.81099 A16 2.08711 -0.00067 0.00000 -0.00442 -0.00444 2.08267 A17 2.13577 -0.00352 0.00000 -0.01157 -0.01292 2.12286 A18 2.05916 0.00442 0.00000 0.01954 0.01816 2.07732 A19 1.96505 -0.00232 0.00000 -0.00903 -0.00917 1.95588 A20 1.79336 0.00567 0.00000 0.02013 0.02012 1.81349 A21 1.98538 -0.00169 0.00000 -0.00434 -0.00408 1.98129 A22 1.85705 -0.00135 0.00000 -0.00729 -0.00720 1.84985 A23 1.94856 0.00128 0.00000 0.00262 0.00249 1.95105 A24 1.90227 -0.00124 0.00000 -0.00077 -0.00087 1.90140 A25 1.98718 -0.00177 0.00000 -0.00662 -0.00661 1.98057 A26 1.96853 -0.00238 0.00000 -0.01392 -0.01399 1.95454 A27 1.78780 0.00579 0.00000 0.02842 0.02838 1.81618 A28 1.95222 0.00138 0.00000 -0.00218 -0.00246 1.94976 A29 1.90098 -0.00128 0.00000 0.00033 0.00031 1.90130 A30 1.85345 -0.00136 0.00000 -0.00248 -0.00236 1.85110 A31 1.80633 -0.00530 0.00000 -0.06759 -0.06747 1.73885 A32 1.85738 -0.00104 0.00000 0.03049 0.03024 1.88762 A33 1.74054 0.00304 0.00000 -0.00222 -0.00231 1.73823 A34 2.06212 0.00520 0.00000 0.03414 0.03398 2.09610 A35 2.06604 0.00036 0.00000 0.00556 0.00447 2.07051 A36 1.88724 -0.00299 0.00000 -0.00788 -0.00735 1.87990 A37 1.90513 -0.00119 0.00000 -0.03789 -0.03863 1.86649 A38 1.79416 -0.00540 0.00000 -0.05244 -0.05053 1.74364 A39 1.75847 0.00331 0.00000 -0.02607 -0.02583 1.73264 A40 2.04521 0.00537 0.00000 0.06041 0.05795 2.10316 A41 1.87834 -0.00308 0.00000 0.00442 0.00334 1.88168 A42 2.05314 0.00043 0.00000 0.02639 0.02304 2.07618 A43 1.87219 0.00169 0.00000 0.00072 0.00093 1.87312 A44 2.31067 -0.00709 0.00000 -0.00498 -0.00532 2.30535 A45 2.09664 0.00584 0.00000 0.00689 0.00655 2.10319 A46 1.86871 0.00167 0.00000 0.00626 0.00560 1.87431 A47 2.32184 -0.00708 0.00000 -0.02161 -0.02181 2.30003 A48 2.08792 0.00590 0.00000 0.01973 0.01961 2.10753 A49 1.91479 0.00310 0.00000 0.00119 0.00059 1.91538 D1 -0.61391 -0.00267 0.00000 0.03687 0.03695 -0.57696 D2 3.10121 -0.00290 0.00000 -0.04812 -0.04878 3.05243 D3 1.13698 0.00060 0.00000 -0.01338 -0.01393 1.12305 D4 2.49673 0.00226 0.00000 0.08974 0.09031 2.58704 D5 -0.07134 0.00203 0.00000 0.00475 0.00458 -0.06676 D6 -2.03556 0.00553 0.00000 0.03949 0.03943 -1.99613 D7 0.02675 0.00001 0.00000 -0.03569 -0.03552 -0.00877 D8 3.11578 0.00533 0.00000 0.04606 0.04533 -3.12207 D9 -3.08248 -0.00529 0.00000 -0.09153 -0.09091 3.10979 D10 0.00655 0.00002 0.00000 -0.00978 -0.01005 -0.00350 D11 2.81245 0.00051 0.00000 -0.03727 -0.03752 2.77492 D12 -1.48000 0.00108 0.00000 -0.03848 -0.03882 -1.51881 D13 0.57347 0.00226 0.00000 -0.02912 -0.02941 0.54406 D14 -0.89744 0.00049 0.00000 0.04975 0.04980 -0.84764 D15 1.09330 0.00107 0.00000 0.04854 0.04850 1.14181 D16 -3.13641 0.00225 0.00000 0.05790 0.05791 -3.07850 D17 1.02287 -0.00249 0.00000 0.00242 0.00272 1.02559 D18 3.01362 -0.00191 0.00000 0.00121 0.00142 3.01504 D19 -1.21610 -0.00073 0.00000 0.01057 0.01083 -1.20527 D20 -0.99581 -0.00058 0.00000 0.03473 0.03403 -0.96178 D21 3.10419 -0.00315 0.00000 0.01383 0.01312 3.11731 D22 0.97796 -0.00292 0.00000 0.01427 0.01410 0.99207 D23 1.08306 0.00144 0.00000 0.04755 0.04711 1.13017 D24 -1.10012 -0.00113 0.00000 0.02666 0.02619 -1.07392 D25 3.05683 -0.00091 0.00000 0.02710 0.02718 3.08402 D26 -3.11945 0.00103 0.00000 0.03443 0.03422 -3.08523 D27 0.98055 -0.00154 0.00000 0.01353 0.01330 0.99386 D28 -1.14568 -0.00131 0.00000 0.01397 0.01429 -1.13139 D29 0.57076 0.00267 0.00000 0.02255 0.02275 0.59351 D30 -2.52057 -0.00218 0.00000 -0.05473 -0.05506 -2.57563 D31 -3.08241 0.00288 0.00000 0.01960 0.01972 -3.06268 D32 0.10945 -0.00198 0.00000 -0.05769 -0.05809 0.05136 D33 -1.11203 -0.00059 0.00000 -0.02346 -0.02318 -1.13521 D34 2.07982 -0.00544 0.00000 -0.10074 -0.10100 1.97883 D35 -0.54592 -0.00228 0.00000 -0.01517 -0.01545 -0.56136 D36 -2.79476 -0.00049 0.00000 0.00645 0.00608 -2.78868 D37 1.50347 -0.00112 0.00000 -0.00053 -0.00076 1.50271 D38 3.10087 -0.00222 0.00000 -0.01273 -0.01275 3.08811 D39 0.85202 -0.00043 0.00000 0.00889 0.00877 0.86079 D40 -1.13293 -0.00105 0.00000 0.00191 0.00193 -1.13100 D41 1.18262 0.00078 0.00000 0.02894 0.02917 1.21179 D42 -1.06622 0.00257 0.00000 0.05056 0.05070 -1.01553 D43 -3.05118 0.00195 0.00000 0.04358 0.04385 -3.00732 D44 3.12891 0.00312 0.00000 0.05811 0.05793 -3.09635 D45 0.94362 0.00044 0.00000 0.03914 0.04023 0.98385 D46 -1.01661 0.00282 0.00000 0.03923 0.03977 -0.97684 D47 1.05004 0.00130 0.00000 0.04702 0.04636 1.09640 D48 -1.13525 -0.00139 0.00000 0.02806 0.02867 -1.10658 D49 -3.09548 0.00100 0.00000 0.02815 0.02821 -3.06727 D50 -1.02500 0.00154 0.00000 0.05101 0.05050 -0.97450 D51 3.07289 -0.00114 0.00000 0.03204 0.03281 3.10570 D52 1.11266 0.00124 0.00000 0.03213 0.03235 1.14501 D53 -0.01212 0.00005 0.00000 0.02183 0.02172 0.00960 D54 2.24497 -0.00360 0.00000 -0.00550 -0.00557 2.23940 D55 -1.99491 -0.00526 0.00000 -0.00963 -0.00971 -2.00463 D56 -2.25952 0.00362 0.00000 0.03582 0.03575 -2.22377 D57 -0.00243 -0.00004 0.00000 0.00848 0.00847 0.00604 D58 2.04088 -0.00169 0.00000 0.00435 0.00432 2.04520 D59 1.97731 0.00528 0.00000 0.04369 0.04366 2.02097 D60 -2.04879 0.00163 0.00000 0.01636 0.01637 -2.03241 D61 -0.00548 -0.00003 0.00000 0.01223 0.01223 0.00675 D62 0.02901 0.00008 0.00000 -0.04168 -0.04128 -0.01228 D63 2.05763 -0.00434 0.00000 -0.09902 -0.10052 1.95711 D64 -1.86495 -0.00173 0.00000 0.00334 0.00349 -1.86146 D65 -1.99028 0.00457 0.00000 0.00219 0.00277 -1.98751 D66 0.03834 0.00014 0.00000 -0.05516 -0.05646 -0.01813 D67 2.39894 0.00275 0.00000 0.04720 0.04755 2.44649 D68 1.88549 0.00186 0.00000 -0.03431 -0.03399 1.85150 D69 -2.36908 -0.00257 0.00000 -0.09165 -0.09323 -2.46230 D70 -0.00848 0.00004 0.00000 0.01070 0.01079 0.00231 D71 1.99047 -0.00352 0.00000 -0.00946 -0.00994 1.98053 D72 -1.25949 0.00265 0.00000 0.04241 0.04197 -1.21752 D73 -2.35186 -0.00778 0.00000 -0.09000 -0.09042 -2.44228 D74 0.68135 -0.00162 0.00000 -0.03812 -0.03851 0.64285 D75 0.05365 -0.00272 0.00000 -0.03954 -0.03983 0.01381 D76 3.08687 0.00344 0.00000 0.01234 0.01208 3.09894 D77 -2.03417 0.00367 0.00000 0.07447 0.07474 -1.95943 D78 1.20253 -0.00250 0.00000 0.04022 0.04064 1.24317 D79 -0.04007 0.00271 0.00000 0.02278 0.02249 -0.01758 D80 -3.08657 -0.00346 0.00000 -0.01147 -0.01161 -3.09817 D81 2.31644 0.00787 0.00000 0.14317 0.14283 2.45927 D82 -0.73005 0.00170 0.00000 0.10892 0.10873 -0.62133 D83 0.07496 -0.00425 0.00000 -0.04826 -0.04828 0.02668 D84 3.13538 0.00021 0.00000 -0.01975 -0.01964 3.11574 D85 -0.08004 0.00425 0.00000 0.05461 0.05476 -0.02528 D86 -3.13055 -0.00002 0.00000 0.01393 0.01266 -3.11788 Item Value Threshold Converged? Maximum Force 0.019703 0.000450 NO RMS Force 0.004059 0.000300 NO Maximum Displacement 0.189456 0.001800 NO RMS Displacement 0.044561 0.001200 NO Predicted change in Energy=-8.229220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990463 0.689255 1.476424 2 6 0 1.361015 1.382040 0.322147 3 6 0 1.340429 -1.375045 0.293502 4 6 0 0.984678 -0.697186 1.465428 5 1 0 0.692776 1.253922 2.356831 6 1 0 0.685351 -1.273066 2.337685 7 6 0 2.401860 0.782276 -0.592733 8 1 0 2.347288 1.197063 -1.606903 9 1 0 3.358252 1.133511 -0.172115 10 6 0 2.396149 -0.769969 -0.604046 11 1 0 2.344690 -1.168317 -1.625236 12 1 0 3.346425 -1.133996 -0.182491 13 1 0 1.256183 -2.462904 0.285649 14 1 0 1.277604 2.469834 0.324851 15 6 0 -0.361644 -0.699235 -0.997765 16 1 0 -0.132768 -1.254074 -1.905782 17 6 0 -0.368235 0.691289 -1.013153 18 1 0 -0.129218 1.234401 -1.924607 19 6 0 -1.499048 1.144875 -0.189954 20 6 0 -1.492780 -1.143519 -0.165296 21 8 0 -2.157685 0.001044 0.280822 22 8 0 -1.906717 -2.240460 0.105541 23 8 0 -1.926167 2.241686 0.059439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396286 0.000000 3 C 2.404811 2.757311 0.000000 4 C 1.386497 2.402479 1.399808 0.000000 5 H 1.087466 2.145436 3.404152 2.164863 0.000000 6 H 2.164617 3.401250 2.149002 1.087229 2.527072 7 C 2.506413 1.509994 2.562438 2.904005 3.441416 8 H 3.406721 2.174439 3.352767 3.857993 4.295559 9 H 2.919155 2.072443 3.252885 3.415678 3.676252 10 C 2.904074 2.561344 1.512037 2.506047 3.970442 11 H 3.860673 3.356224 2.175507 3.409369 4.944989 12 H 3.409810 3.244527 2.075740 2.912781 4.380887 13 H 3.380038 3.846546 1.091144 2.140877 4.292088 14 H 2.139867 1.090990 3.845520 3.378867 2.439141 15 C 3.142882 3.006897 2.240791 2.807117 4.022430 16 H 4.059248 3.760872 2.649867 3.594979 5.014125 17 C 2.836205 2.291390 2.982720 3.146681 3.577582 18 H 3.621862 2.700092 3.726806 4.057602 4.359676 19 C 3.030193 2.915210 3.827056 3.507474 3.361859 20 C 3.495826 3.841900 2.879439 2.999379 4.109198 21 O 3.437140 3.780225 3.759066 3.430052 3.742278 22 O 4.342373 4.883390 3.365743 3.548401 4.902691 23 O 3.595082 3.407868 4.879157 4.368843 3.621125 6 7 8 9 10 6 H 0.000000 7 C 3.969659 0.000000 8 H 4.941999 1.097072 0.000000 9 H 4.385785 1.102257 1.756333 0.000000 10 C 3.440018 1.552297 2.208467 2.176107 0.000000 11 H 4.297571 2.207746 2.365453 2.904699 1.097341 12 H 3.667690 2.175455 2.908791 2.267562 1.101476 13 H 2.439757 3.551806 4.262350 4.190757 2.226457 14 H 4.290870 2.225705 2.548694 2.522267 3.551101 15 C 3.542698 3.161626 3.362337 4.228272 2.786654 16 H 4.321654 3.506445 3.499726 4.570928 2.885186 17 C 4.024531 2.803294 2.825316 3.845726 3.153484 18 H 5.011791 2.895628 2.497081 3.904338 3.484087 19 C 4.123954 3.938374 4.099362 4.857346 4.360121 20 C 3.320535 4.365731 4.722571 5.358864 3.931388 21 O 3.733215 4.707746 5.028792 5.649176 4.702643 22 O 3.554875 5.309271 5.731107 6.259446 4.602229 23 O 4.935981 4.613786 4.704290 5.404327 5.309679 11 12 13 14 15 11 H 0.000000 12 H 1.756748 0.000000 13 H 2.551917 2.520767 0.000000 14 H 4.263526 4.186289 4.932940 0.000000 15 C 2.817446 3.821449 2.715703 3.805186 0.000000 16 H 2.494766 3.884448 2.862311 4.564248 1.088452 17 C 3.345555 4.221418 3.778168 2.768079 1.390624 18 H 3.461632 4.552403 4.524890 2.926688 2.156851 19 C 4.710118 5.354617 4.564380 3.119348 2.312355 20 C 4.105875 4.839245 3.082357 4.579475 1.473045 21 O 5.027110 5.638990 4.210173 4.230611 2.313209 22 O 4.713761 5.376126 3.175824 5.689891 2.445385 23 O 5.718956 6.265300 5.684337 3.222831 3.494914 16 17 18 19 20 16 H 0.000000 17 C 2.153293 0.000000 18 H 2.488549 1.087589 0.000000 19 C 3.250499 1.470420 2.212119 0.000000 20 C 2.211594 2.313003 3.257143 2.288536 0.000000 21 O 3.233705 2.313642 3.240334 1.401350 1.396834 22 O 2.857494 3.494789 4.399507 3.422573 1.203319 23 O 4.393030 2.445677 2.860085 1.203171 3.420226 21 22 23 21 O 0.000000 22 O 2.262311 0.000000 23 O 2.263423 4.482425 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 -0.982079 -0.676909 1.460796 2 6 0 -1.346647 -1.378002 0.309634 3 6 0 -1.323246 1.378770 0.260421 4 6 0 -0.974898 0.709404 1.439431 5 1 0 -0.690007 -1.235223 2.347116 6 1 0 -0.680043 1.291543 2.309053 7 6 0 -2.381632 -0.784170 -0.615704 8 1 0 -2.321623 -1.206610 -1.626401 9 1 0 -3.340767 -1.131358 -0.197980 10 6 0 -2.374365 0.767941 -0.638630 11 1 0 -2.316646 1.158562 -1.662467 12 1 0 -3.326701 1.135996 -0.225302 13 1 0 -1.237911 2.466462 0.244891 14 1 0 -1.264298 -2.465821 0.320981 15 6 0 0.385580 0.691721 -1.015909 16 1 0 0.162467 1.239936 -1.929368 17 6 0 0.390922 -0.698884 -1.020825 18 1 0 0.156634 -1.248606 -1.929540 19 6 0 1.516542 -1.147314 -0.187742 20 6 0 1.512332 1.141205 -0.180293 21 8 0 2.173558 -0.000586 0.278225 22 8 0 1.925758 2.239768 0.084686 23 8 0 1.941164 -2.242613 0.072331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2255296 0.8359054 0.6390447 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.0706677329 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.38D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.008611 -0.002706 0.002003 Ang= 1.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.672820548 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009613251 0.008214518 0.006376160 2 6 -0.012349399 -0.003353184 -0.008780924 3 6 -0.012107409 0.004465367 -0.007784225 4 6 0.010099325 -0.009007880 0.005458143 5 1 -0.006609169 -0.002297876 -0.001347774 6 1 -0.006684077 0.002247460 -0.001279062 7 6 0.007672066 0.003447854 0.002200927 8 1 -0.001308867 -0.000298148 0.002113787 9 1 0.000849072 -0.001499538 -0.004165292 10 6 0.007073419 -0.003582883 0.002084176 11 1 -0.001299799 0.000345470 0.002136309 12 1 0.000979095 0.001355972 -0.003939639 13 1 -0.001579432 0.002692918 -0.002268889 14 1 -0.001556186 -0.002580629 -0.002288209 15 6 0.005721919 -0.012206372 -0.005361859 16 1 0.005482816 -0.005123228 0.007358674 17 6 0.005029144 0.011737876 -0.004867600 18 1 0.005520710 0.005333901 0.007163663 19 6 -0.014409746 0.003148663 -0.000094239 20 6 -0.014610042 -0.003459250 -0.000136668 21 8 0.006869778 0.000367925 0.010494994 22 8 0.003744368 0.000692939 -0.001514406 23 8 0.003859164 -0.000641872 -0.001558047 ------------------------------------------------------------------- Cartesian Forces: Max 0.014610042 RMS 0.005970767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011955131 RMS 0.002582921 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 --- -0.03418 0.00056 0.00138 0.00500 0.00827 Eigenvalues --- 0.01406 0.01501 0.01522 0.01781 0.01991 Eigenvalues --- 0.02096 0.02456 0.02604 0.02813 0.02963 Eigenvalues --- 0.03393 0.03905 0.04026 0.04070 0.04194 Eigenvalues --- 0.04448 0.04455 0.04639 0.04974 0.06522 Eigenvalues --- 0.07367 0.07766 0.07937 0.08938 0.08970 Eigenvalues --- 0.09388 0.11058 0.11491 0.12033 0.12132 Eigenvalues --- 0.14237 0.15380 0.17990 0.18532 0.25433 Eigenvalues --- 0.27218 0.27581 0.28401 0.28639 0.28875 Eigenvalues --- 0.29133 0.29433 0.29800 0.30011 0.30037 Eigenvalues --- 0.30917 0.30945 0.32573 0.33208 0.34523 Eigenvalues --- 0.35248 0.35902 0.37326 0.43371 0.44521 Eigenvalues --- 0.55206 0.81769 0.83149 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D1 D35 1 -0.58300 -0.56609 0.14658 -0.14432 -0.13973 D30 D13 D4 D67 D69 1 0.13832 0.13818 -0.13714 -0.11245 0.11045 RFO step: Lambda0=1.996394525D-03 Lambda=-1.38934070D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04136872 RMS(Int)= 0.00256629 Iteration 2 RMS(Cart)= 0.00217372 RMS(Int)= 0.00104095 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00104095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63860 0.00205 0.00000 -0.01108 -0.01087 2.62773 R2 2.62010 0.00339 0.00000 0.02639 0.02688 2.64698 R3 2.05501 -0.00048 0.00000 -0.00226 -0.00226 2.05276 R4 2.85348 0.00527 0.00000 0.01009 0.01015 2.86362 R5 2.06167 -0.00246 0.00000 -0.00563 -0.00563 2.05604 R6 4.33010 -0.00756 0.00000 0.04972 0.04951 4.37961 R7 2.64525 0.00106 0.00000 -0.01493 -0.01467 2.63058 R8 2.85734 0.00501 0.00000 0.00877 0.00882 2.86616 R9 2.06196 -0.00255 0.00000 -0.00584 -0.00584 2.05613 R10 4.23448 -0.00738 0.00000 0.04951 0.04935 4.28383 R11 2.05456 -0.00038 0.00000 -0.00188 -0.00188 2.05268 R12 2.07317 -0.00200 0.00000 -0.00395 -0.00395 2.06921 R13 2.08296 -0.00133 0.00000 -0.00656 -0.00656 2.07641 R14 2.93342 0.00284 0.00000 0.00945 0.00959 2.94300 R15 2.07367 -0.00205 0.00000 -0.00420 -0.00420 2.06948 R16 2.08149 -0.00111 0.00000 -0.00548 -0.00548 2.07601 R17 2.05688 -0.00237 0.00000 -0.00930 -0.00930 2.04757 R18 2.62790 0.01196 0.00000 0.00356 0.00380 2.63170 R19 2.78365 0.00762 0.00000 0.01787 0.01811 2.80176 R20 2.05524 -0.00213 0.00000 -0.00824 -0.00824 2.04701 R21 2.77869 0.00726 0.00000 0.01620 0.01648 2.79517 R22 2.64817 0.00258 0.00000 -0.00197 -0.00267 2.64550 R23 2.27366 -0.00228 0.00000 -0.00186 -0.00186 2.27181 R24 2.63963 0.00286 0.00000 -0.00014 -0.00085 2.63878 R25 2.27394 -0.00226 0.00000 -0.00214 -0.00214 2.27180 A1 2.08368 -0.00069 0.00000 -0.00684 -0.00699 2.07670 A2 2.07634 0.00272 0.00000 0.02161 0.01808 2.09443 A3 2.12293 -0.00211 0.00000 -0.01726 -0.02047 2.10246 A4 2.07913 0.00061 0.00000 0.01614 0.01618 2.09531 A5 2.06278 -0.00047 0.00000 0.00931 0.00852 2.07130 A6 1.70308 0.00101 0.00000 0.00577 0.00616 1.70924 A7 2.03782 -0.00004 0.00000 -0.00150 -0.00225 2.03558 A8 1.61820 0.00131 0.00000 -0.00339 -0.00374 1.61446 A9 1.81761 -0.00244 0.00000 -0.05205 -0.05210 1.76551 A10 2.07217 0.00082 0.00000 0.01772 0.01778 2.08994 A11 2.05918 -0.00063 0.00000 0.00936 0.00857 2.06775 A12 1.71464 0.00109 0.00000 0.00660 0.00699 1.72164 A13 2.03600 -0.00008 0.00000 -0.00208 -0.00283 2.03317 A14 1.63844 0.00122 0.00000 -0.00303 -0.00341 1.63503 A15 1.81099 -0.00245 0.00000 -0.05268 -0.05276 1.75824 A16 2.08267 -0.00057 0.00000 -0.00747 -0.00767 2.07500 A17 2.12286 -0.00206 0.00000 -0.01685 -0.02020 2.10265 A18 2.07732 0.00254 0.00000 0.02117 0.01749 2.09481 A19 1.95588 -0.00160 0.00000 -0.02058 -0.02078 1.93510 A20 1.81349 0.00375 0.00000 0.03864 0.03863 1.85212 A21 1.98129 -0.00104 0.00000 -0.00722 -0.00723 1.97406 A22 1.84985 -0.00078 0.00000 -0.00520 -0.00494 1.84491 A23 1.95105 0.00061 0.00000 -0.00417 -0.00469 1.94636 A24 1.90140 -0.00069 0.00000 0.00266 0.00256 1.90396 A25 1.98057 -0.00084 0.00000 -0.00662 -0.00661 1.97396 A26 1.95454 -0.00157 0.00000 -0.01927 -0.01946 1.93509 A27 1.81618 0.00351 0.00000 0.03580 0.03578 1.85196 A28 1.94976 0.00047 0.00000 -0.00432 -0.00479 1.94497 A29 1.90130 -0.00061 0.00000 0.00317 0.00308 1.90438 A30 1.85110 -0.00073 0.00000 -0.00499 -0.00475 1.84634 A31 1.73885 -0.00390 0.00000 -0.10123 -0.09938 1.63947 A32 1.88762 -0.00070 0.00000 -0.00725 -0.00719 1.88042 A33 1.73823 0.00203 0.00000 -0.01430 -0.01426 1.72397 A34 2.09610 0.00360 0.00000 0.07377 0.07103 2.16714 A35 2.07051 0.00025 0.00000 0.01874 0.01396 2.08447 A36 1.87990 -0.00189 0.00000 -0.00369 -0.00451 1.87539 A37 1.86649 -0.00063 0.00000 -0.00571 -0.00564 1.86086 A38 1.74364 -0.00393 0.00000 -0.10253 -0.10072 1.64291 A39 1.73264 0.00190 0.00000 -0.01810 -0.01799 1.71465 A40 2.10316 0.00348 0.00000 0.07247 0.06964 2.17280 A41 1.88168 -0.00165 0.00000 -0.00183 -0.00277 1.87891 A42 2.07618 0.00014 0.00000 0.01828 0.01306 2.08924 A43 1.87312 0.00099 0.00000 0.00402 0.00298 1.87610 A44 2.30535 -0.00424 0.00000 -0.01845 -0.01869 2.28666 A45 2.10319 0.00345 0.00000 0.01748 0.01724 2.12043 A46 1.87431 0.00089 0.00000 0.00385 0.00274 1.87705 A47 2.30003 -0.00407 0.00000 -0.01742 -0.01764 2.28239 A48 2.10753 0.00336 0.00000 0.01643 0.01621 2.12373 A49 1.91538 0.00176 0.00000 0.00070 -0.00143 1.91395 D1 -0.57696 -0.00186 0.00000 0.00397 0.00373 -0.57323 D2 3.05243 -0.00205 0.00000 -0.04820 -0.04864 3.00379 D3 1.12305 0.00038 0.00000 0.00670 0.00643 1.12948 D4 2.58704 0.00200 0.00000 0.12846 0.12906 2.71609 D5 -0.06676 0.00182 0.00000 0.07628 0.07668 0.00993 D6 -1.99613 0.00425 0.00000 0.13119 0.13175 -1.86438 D7 -0.00877 -0.00002 0.00000 -0.00143 -0.00142 -0.01019 D8 -3.12207 0.00395 0.00000 0.12910 0.12710 -2.99497 D9 3.10979 -0.00393 0.00000 -0.12883 -0.12682 2.98297 D10 -0.00350 0.00004 0.00000 0.00170 0.00170 -0.00181 D11 2.77492 0.00027 0.00000 -0.03133 -0.03098 2.74395 D12 -1.51881 0.00071 0.00000 -0.02531 -0.02524 -1.54406 D13 0.54406 0.00170 0.00000 -0.00161 -0.00133 0.54273 D14 -0.84764 0.00033 0.00000 0.02298 0.02318 -0.82446 D15 1.14181 0.00078 0.00000 0.02901 0.02891 1.17072 D16 -3.07850 0.00176 0.00000 0.05271 0.05282 -3.02568 D17 1.02559 -0.00175 0.00000 -0.03845 -0.03838 0.98722 D18 3.01504 -0.00130 0.00000 -0.03242 -0.03264 2.98240 D19 -1.20527 -0.00032 0.00000 -0.00872 -0.00873 -1.21400 D20 -0.96178 -0.00040 0.00000 -0.00469 -0.00467 -0.96645 D21 3.11731 -0.00208 0.00000 -0.03249 -0.03260 3.08471 D22 0.99207 -0.00164 0.00000 -0.01552 -0.01621 0.97586 D23 1.13017 0.00059 0.00000 0.01187 0.01192 1.14209 D24 -1.07392 -0.00109 0.00000 -0.01593 -0.01601 -1.08993 D25 3.08402 -0.00065 0.00000 0.00104 0.00039 3.08440 D26 -3.08523 0.00049 0.00000 -0.00068 -0.00040 -3.08564 D27 0.99386 -0.00119 0.00000 -0.02848 -0.02833 0.96553 D28 -1.13139 -0.00075 0.00000 -0.01151 -0.01194 -1.14332 D29 0.59351 0.00192 0.00000 -0.00215 -0.00190 0.59161 D30 -2.57563 -0.00202 0.00000 -0.12986 -0.13045 -2.70608 D31 -3.06268 0.00212 0.00000 0.04850 0.04895 -3.01373 D32 0.05136 -0.00182 0.00000 -0.07921 -0.07960 -0.02824 D33 -1.13521 -0.00032 0.00000 -0.00659 -0.00632 -1.14154 D34 1.97883 -0.00426 0.00000 -0.13430 -0.13487 1.84396 D35 -0.56136 -0.00176 0.00000 0.00284 0.00255 -0.55881 D36 -2.78868 -0.00034 0.00000 0.03095 0.03061 -2.75807 D37 1.50271 -0.00072 0.00000 0.02572 0.02563 1.52833 D38 3.08811 -0.00179 0.00000 -0.05037 -0.05048 3.03764 D39 0.86079 -0.00037 0.00000 -0.02225 -0.02242 0.83837 D40 -1.13100 -0.00075 0.00000 -0.02749 -0.02740 -1.15840 D41 1.21179 0.00036 0.00000 0.01194 0.01197 1.22375 D42 -1.01553 0.00177 0.00000 0.04006 0.04002 -0.97551 D43 -3.00732 0.00139 0.00000 0.03482 0.03504 -2.97228 D44 -3.09635 0.00224 0.00000 0.03783 0.03811 -3.05824 D45 0.98385 0.00051 0.00000 0.01037 0.01037 0.99423 D46 -0.97684 0.00194 0.00000 0.02279 0.02341 -0.95342 D47 1.09640 0.00098 0.00000 0.01926 0.01948 1.11588 D48 -1.10658 -0.00076 0.00000 -0.00820 -0.00825 -1.11484 D49 -3.06727 0.00068 0.00000 0.00422 0.00478 -3.06249 D50 -0.97450 0.00119 0.00000 0.03352 0.03350 -0.94100 D51 3.10570 -0.00054 0.00000 0.00606 0.00577 3.11147 D52 1.14501 0.00089 0.00000 0.01848 0.01880 1.16382 D53 0.00960 -0.00008 0.00000 -0.00201 -0.00200 0.00760 D54 2.23940 -0.00255 0.00000 -0.03780 -0.03783 2.20157 D55 -2.00463 -0.00355 0.00000 -0.04448 -0.04455 -2.04917 D56 -2.22377 0.00248 0.00000 0.03613 0.03616 -2.18760 D57 0.00604 0.00001 0.00000 0.00033 0.00033 0.00637 D58 2.04520 -0.00099 0.00000 -0.00635 -0.00638 2.03881 D59 2.02097 0.00351 0.00000 0.04330 0.04337 2.06434 D60 -2.03241 0.00104 0.00000 0.00751 0.00754 -2.02488 D61 0.00675 0.00005 0.00000 0.00082 0.00082 0.00757 D62 -0.01228 0.00006 0.00000 -0.00216 -0.00211 -0.01439 D63 1.95711 -0.00350 0.00000 -0.09757 -0.09987 1.85723 D64 -1.86146 -0.00114 0.00000 0.02139 0.02153 -1.83993 D65 -1.98751 0.00352 0.00000 0.09087 0.09319 -1.89432 D66 -0.01813 -0.00005 0.00000 -0.00455 -0.00456 -0.02269 D67 2.44649 0.00231 0.00000 0.11442 0.11684 2.56333 D68 1.85150 0.00124 0.00000 -0.02319 -0.02326 1.82824 D69 -2.46230 -0.00232 0.00000 -0.11860 -0.12102 -2.58332 D70 0.00231 0.00004 0.00000 0.00036 0.00038 0.00270 D71 1.98053 -0.00255 0.00000 -0.07717 -0.07737 1.90317 D72 -1.21752 0.00146 0.00000 -0.01524 -0.01572 -1.23324 D73 -2.44228 -0.00584 0.00000 -0.20001 -0.19933 -2.64162 D74 0.64285 -0.00183 0.00000 -0.13808 -0.13769 0.50516 D75 0.01381 -0.00203 0.00000 -0.06208 -0.06231 -0.04850 D76 3.09894 0.00198 0.00000 -0.00015 -0.00066 3.09828 D77 -1.95943 0.00236 0.00000 0.07541 0.07560 -1.88383 D78 1.24317 -0.00158 0.00000 0.01388 0.01439 1.25756 D79 -0.01758 0.00195 0.00000 0.06123 0.06146 0.04388 D80 -3.09817 -0.00199 0.00000 -0.00029 0.00025 -3.09792 D81 2.45927 0.00579 0.00000 0.20278 0.20206 2.66132 D82 -0.62133 0.00185 0.00000 0.14125 0.14085 -0.48048 D83 0.02668 -0.00323 0.00000 -0.10192 -0.10236 -0.07568 D84 3.11574 -0.00015 0.00000 -0.05037 -0.04964 3.06610 D85 -0.02528 0.00327 0.00000 0.10215 0.10261 0.07733 D86 -3.11788 0.00006 0.00000 0.04967 0.04901 -3.06888 Item Value Threshold Converged? Maximum Force 0.011955 0.000450 NO RMS Force 0.002583 0.000300 NO Maximum Displacement 0.212545 0.001800 NO RMS Displacement 0.041135 0.001200 NO Predicted change in Energy=-8.396733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995259 0.694382 1.483009 2 6 0 1.370705 1.377017 0.331213 3 6 0 1.352790 -1.369870 0.301979 4 6 0 0.991776 -0.706284 1.471215 5 1 0 0.580303 1.239042 2.326301 6 1 0 0.575656 -1.263165 2.305858 7 6 0 2.414253 0.786000 -0.595090 8 1 0 2.316097 1.196139 -1.605600 9 1 0 3.386437 1.138839 -0.224016 10 6 0 2.408603 -0.771310 -0.607625 11 1 0 2.313933 -1.163053 -1.625890 12 1 0 3.375036 -1.137537 -0.235128 13 1 0 1.232446 -2.450454 0.260514 14 1 0 1.248152 2.457694 0.301434 15 6 0 -0.368255 -0.702364 -1.013811 16 1 0 -0.065523 -1.319847 -1.851132 17 6 0 -0.374149 0.690155 -1.030748 18 1 0 -0.058819 1.294731 -1.872439 19 6 0 -1.497138 1.144334 -0.181941 20 6 0 -1.493669 -1.141360 -0.154210 21 8 0 -2.097495 0.004887 0.366750 22 8 0 -1.892309 -2.243027 0.115352 23 8 0 -1.905189 2.248473 0.062243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390533 0.000000 3 C 2.404952 2.747101 0.000000 4 C 1.400720 2.404857 1.392045 0.000000 5 H 1.086271 2.150384 3.391318 2.164435 0.000000 6 H 2.164518 3.391443 2.151942 1.086232 2.502294 7 C 2.518021 1.515365 2.564997 2.918899 3.478958 8 H 3.396451 2.162806 3.339344 3.852250 4.298217 9 H 2.971398 2.104325 3.272004 3.465933 3.793224 10 C 2.918312 2.563973 1.516705 2.516586 3.999015 11 H 3.854117 3.342438 2.164081 3.398352 4.939165 12 H 3.459950 3.265129 2.105218 2.962687 4.474324 13 H 3.382417 3.830620 1.088055 2.136784 4.278451 14 H 2.137602 1.088012 3.828994 3.383028 2.455855 15 C 3.169256 3.026037 2.266905 2.832853 3.978086 16 H 4.037186 3.754791 2.578759 3.540103 4.941250 17 C 2.862564 2.317592 3.000363 3.174210 3.532992 18 H 3.567987 2.628002 3.717637 4.035819 4.247470 19 C 3.030933 2.922668 3.831120 3.514599 3.258221 20 C 3.499314 3.844801 2.891824 3.001455 4.015047 21 O 3.359549 3.729935 3.714648 3.356963 3.540280 22 O 4.340151 4.878379 3.365694 3.538063 4.809045 23 O 3.584184 3.400480 4.874865 4.371293 3.510354 6 7 8 9 10 6 H 0.000000 7 C 3.999377 0.000000 8 H 4.937288 1.094979 0.000000 9 H 4.479997 1.098787 1.748624 0.000000 10 C 3.477068 1.557371 2.208023 2.179904 0.000000 11 H 4.300032 2.207130 2.359280 2.900728 1.095120 12 H 3.782713 2.180062 2.906129 2.276431 1.098576 13 H 2.454478 3.550121 4.237254 4.213961 2.226328 14 H 4.279574 2.226681 2.523650 2.566660 3.549578 15 C 3.496523 3.183223 3.340699 4.255763 2.807254 16 H 4.206530 3.487338 3.473123 4.539678 2.822854 17 C 3.981272 2.823857 2.797124 3.872227 3.171533 18 H 4.939995 2.829579 2.391893 3.822485 3.457810 19 C 4.035055 3.949439 4.070657 4.883759 4.371007 20 C 3.216967 4.379605 4.699441 5.386985 3.945915 21 O 3.537489 4.678797 4.978859 5.631018 4.675126 22 O 3.442281 5.312835 5.700897 6.278324 4.602878 23 O 4.849743 4.607439 4.659224 5.414291 5.308165 11 12 13 14 15 11 H 0.000000 12 H 1.749517 0.000000 13 H 2.526962 2.561269 0.000000 14 H 4.237957 4.211558 4.908344 0.000000 15 C 2.789445 3.848109 2.691090 3.785315 0.000000 16 H 2.395231 3.805542 2.724343 4.541927 1.083530 17 C 3.318789 4.246157 3.756584 2.744224 1.392634 18 H 3.425120 4.515316 4.499251 2.790409 2.195764 19 C 4.683299 5.380319 4.535294 3.081425 2.318767 20 C 4.082174 4.869378 3.052446 4.547349 1.482629 21 O 4.979497 5.622809 4.138658 4.148962 2.323020 22 O 4.678754 5.393502 3.134995 5.656315 2.443644 23 O 5.682367 6.279671 5.653670 3.169313 3.496784 16 17 18 19 20 16 H 0.000000 17 C 2.192803 0.000000 18 H 2.614673 1.083231 0.000000 19 C 3.302712 1.479140 2.224671 0.000000 20 C 2.225084 2.318639 3.308419 2.285864 0.000000 21 O 3.286765 2.322178 3.291483 1.399939 1.396383 22 O 2.838391 3.495985 4.452946 3.423268 1.202185 23 O 4.447278 2.442758 2.839313 1.202188 3.421574 21 22 23 21 O 0.000000 22 O 2.271216 0.000000 23 O 2.272309 4.491833 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 -0.958403 -0.679237 1.473164 2 6 0 -1.342696 -1.371955 0.330342 3 6 0 -1.322401 1.374532 0.275945 4 6 0 -0.953684 0.721260 1.448580 5 1 0 -0.537957 -1.216612 2.318409 6 1 0 -0.531098 1.285299 2.275128 7 6 0 -2.392266 -0.788348 -0.593853 8 1 0 -2.301706 -1.207772 -1.601257 9 1 0 -3.362112 -1.136813 -0.212664 10 6 0 -2.385238 0.768777 -0.620622 11 1 0 -2.297463 1.151134 -1.643064 12 1 0 -3.348644 1.139355 -0.244605 13 1 0 -1.201338 2.454572 0.223777 14 1 0 -1.221377 -2.452982 0.309542 15 6 0 0.388586 0.693337 -1.045931 16 1 0 0.080474 1.303473 -1.886667 17 6 0 0.393047 -0.699284 -1.050216 18 1 0 0.071154 -1.311183 -1.884095 19 6 0 1.521632 -1.146845 -0.205325 20 6 0 1.520515 1.139009 -0.198404 21 8 0 2.126960 -0.003053 0.328668 22 8 0 1.922106 2.242684 0.058259 23 8 0 1.930374 -2.249125 0.046000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2184118 0.8391472 0.6416304 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.8779875364 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.46D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000560 -0.003903 0.000271 Ang= 0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681243182 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004951430 0.001964371 0.001258999 2 6 -0.003505588 -0.002032657 -0.002775411 3 6 -0.002817492 0.001757795 -0.002623643 4 6 0.004755053 -0.001735400 0.001474144 5 1 -0.002928762 -0.000502722 -0.000864251 6 1 -0.002944888 0.000542277 -0.000868571 7 6 0.001346789 0.000357576 0.001781182 8 1 -0.000318888 -0.000122230 0.000301988 9 1 0.000434561 -0.000177754 -0.000908375 10 6 0.001175850 -0.000385309 0.001719793 11 1 -0.000344389 0.000094772 0.000294255 12 1 0.000391839 0.000196896 -0.000942260 13 1 -0.000823699 0.000469037 -0.001089754 14 1 -0.000829756 -0.000492524 -0.001074143 15 6 -0.002577847 -0.000948986 -0.002259113 16 1 0.003194122 -0.002239335 0.003280844 17 6 -0.002411128 0.000931863 -0.002068702 18 1 0.003199441 0.002266179 0.003403711 19 6 -0.000851070 0.001203632 0.000083097 20 6 -0.000905038 -0.001143863 -0.000003482 21 8 0.002095539 0.000051553 0.004246913 22 8 -0.000172998 0.000648355 -0.001209954 23 8 -0.000113082 -0.000703526 -0.001157268 ------------------------------------------------------------------- Cartesian Forces: Max 0.004951430 RMS 0.001874540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002484208 RMS 0.000775840 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 --- -0.03281 0.00055 0.00138 0.00499 0.00882 Eigenvalues --- 0.01401 0.01517 0.01562 0.01716 0.01979 Eigenvalues --- 0.02074 0.02436 0.02591 0.02654 0.02924 Eigenvalues --- 0.03384 0.03883 0.03987 0.04034 0.04205 Eigenvalues --- 0.04412 0.04421 0.04627 0.04928 0.06486 Eigenvalues --- 0.07293 0.07748 0.07916 0.08891 0.08939 Eigenvalues --- 0.09286 0.10812 0.11042 0.11747 0.12000 Eigenvalues --- 0.14106 0.15297 0.17801 0.18472 0.25190 Eigenvalues --- 0.26966 0.27575 0.28397 0.28637 0.28863 Eigenvalues --- 0.29128 0.29427 0.29591 0.30007 0.30034 Eigenvalues --- 0.30887 0.30903 0.32531 0.33169 0.34521 Eigenvalues --- 0.35233 0.35812 0.37317 0.43342 0.44375 Eigenvalues --- 0.55121 0.81750 0.83144 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D1 D35 1 -0.59065 -0.56643 0.14817 -0.14450 -0.14112 D13 D30 D4 D67 D37 1 0.13873 0.13334 -0.13166 -0.11366 -0.11060 RFO step: Lambda0=1.075562536D-04 Lambda=-3.68767372D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02860616 RMS(Int)= 0.00100908 Iteration 2 RMS(Cart)= 0.00092554 RMS(Int)= 0.00045072 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00045072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62773 -0.00079 0.00000 -0.00117 -0.00111 2.62662 R2 2.64698 0.00025 0.00000 0.00845 0.00861 2.65559 R3 2.05276 0.00020 0.00000 0.00055 0.00055 2.05330 R4 2.86362 0.00035 0.00000 0.00108 0.00120 2.86482 R5 2.05604 -0.00037 0.00000 -0.00061 -0.00061 2.05544 R6 4.37961 -0.00245 0.00000 -0.05438 -0.05444 4.32518 R7 2.63058 -0.00043 0.00000 -0.00359 -0.00349 2.62709 R8 2.86616 0.00026 0.00000 -0.00176 -0.00173 2.86442 R9 2.05613 -0.00033 0.00000 -0.00062 -0.00062 2.05551 R10 4.28383 -0.00203 0.00000 0.02149 0.02135 4.30518 R11 2.05268 0.00018 0.00000 0.00063 0.00063 2.05331 R12 2.06921 -0.00029 0.00000 0.00053 0.00053 2.06974 R13 2.07641 0.00002 0.00000 -0.00123 -0.00123 2.07518 R14 2.94300 0.00022 0.00000 0.00152 0.00169 2.94470 R15 2.06948 -0.00028 0.00000 0.00037 0.00037 2.06985 R16 2.07601 -0.00004 0.00000 -0.00069 -0.00069 2.07531 R17 2.04757 -0.00037 0.00000 -0.00294 -0.00294 2.04463 R18 2.63170 0.00172 0.00000 -0.00224 -0.00229 2.62941 R19 2.80176 0.00054 0.00000 -0.00157 -0.00144 2.80032 R20 2.04701 -0.00045 0.00000 -0.00270 -0.00270 2.04431 R21 2.79517 0.00053 0.00000 0.00223 0.00227 2.79744 R22 2.64550 0.00079 0.00000 -0.00068 -0.00093 2.64457 R23 2.27181 -0.00084 0.00000 -0.00022 -0.00022 2.27159 R24 2.63878 0.00080 0.00000 0.00495 0.00472 2.64350 R25 2.27180 -0.00081 0.00000 -0.00031 -0.00031 2.27149 A1 2.07670 -0.00003 0.00000 -0.00488 -0.00504 2.07165 A2 2.09443 0.00031 0.00000 0.00226 0.00071 2.09514 A3 2.10246 -0.00051 0.00000 -0.00836 -0.00981 2.09266 A4 2.09531 -0.00014 0.00000 -0.00459 -0.00474 2.09058 A5 2.07130 0.00008 0.00000 0.00522 0.00506 2.07635 A6 1.70924 -0.00006 0.00000 0.01041 0.01063 1.71987 A7 2.03558 0.00008 0.00000 0.00205 0.00234 2.03792 A8 1.61446 0.00104 0.00000 0.02167 0.02157 1.63603 A9 1.76551 -0.00104 0.00000 -0.03906 -0.03910 1.72640 A10 2.08994 -0.00018 0.00000 -0.00020 -0.00021 2.08973 A11 2.06775 0.00015 0.00000 0.00837 0.00801 2.07576 A12 1.72164 -0.00015 0.00000 -0.00064 -0.00044 1.72120 A13 2.03317 0.00008 0.00000 0.00237 0.00244 2.03561 A14 1.63503 0.00101 0.00000 0.00787 0.00772 1.64275 A15 1.75824 -0.00098 0.00000 -0.03100 -0.03098 1.72725 A16 2.07500 -0.00010 0.00000 -0.00459 -0.00461 2.07039 A17 2.10265 -0.00047 0.00000 -0.00799 -0.00939 2.09326 A18 2.09481 0.00033 0.00000 0.00152 0.00008 2.09489 A19 1.93510 -0.00033 0.00000 -0.00719 -0.00726 1.92784 A20 1.85212 0.00086 0.00000 0.01576 0.01575 1.86786 A21 1.97406 -0.00020 0.00000 -0.00377 -0.00381 1.97025 A22 1.84491 -0.00017 0.00000 -0.00132 -0.00127 1.84364 A23 1.94636 -0.00021 0.00000 -0.00633 -0.00639 1.93996 A24 1.90396 0.00013 0.00000 0.00448 0.00443 1.90839 A25 1.97396 -0.00021 0.00000 -0.00264 -0.00276 1.97120 A26 1.93509 -0.00033 0.00000 -0.00617 -0.00618 1.92890 A27 1.85196 0.00084 0.00000 0.01331 0.01332 1.86529 A28 1.94497 -0.00019 0.00000 -0.00488 -0.00487 1.94010 A29 1.90438 0.00013 0.00000 0.00403 0.00400 1.90838 A30 1.84634 -0.00017 0.00000 -0.00245 -0.00243 1.84392 A31 1.63947 -0.00161 0.00000 -0.06478 -0.06387 1.57561 A32 1.88042 -0.00021 0.00000 -0.00910 -0.00912 1.87130 A33 1.72397 0.00035 0.00000 -0.00937 -0.00928 1.71469 A34 2.16714 0.00116 0.00000 0.04284 0.04127 2.20841 A35 2.08447 -0.00002 0.00000 0.00686 0.00476 2.08923 A36 1.87539 -0.00022 0.00000 0.00074 0.00024 1.87563 A37 1.86086 -0.00004 0.00000 0.00835 0.00831 1.86917 A38 1.64291 -0.00169 0.00000 -0.07259 -0.07206 1.57085 A39 1.71465 0.00025 0.00000 -0.00834 -0.00822 1.70643 A40 2.17280 0.00110 0.00000 0.03868 0.03772 2.21052 A41 1.87891 -0.00018 0.00000 -0.00051 -0.00085 1.87806 A42 2.08924 -0.00003 0.00000 0.00467 0.00271 2.09195 A43 1.87610 0.00025 0.00000 -0.00135 -0.00189 1.87420 A44 2.28666 -0.00049 0.00000 -0.00255 -0.00230 2.28436 A45 2.12043 0.00024 0.00000 0.00390 0.00416 2.12459 A46 1.87705 0.00026 0.00000 -0.00193 -0.00234 1.87471 A47 2.28239 -0.00049 0.00000 0.00096 0.00117 2.28356 A48 2.12373 0.00022 0.00000 0.00095 0.00115 2.12489 A49 1.91395 -0.00021 0.00000 -0.00325 -0.00444 1.90951 D1 -0.57323 -0.00089 0.00000 -0.02729 -0.02728 -0.60051 D2 3.00379 -0.00097 0.00000 -0.03467 -0.03473 2.96906 D3 1.12948 0.00027 0.00000 0.00346 0.00342 1.13290 D4 2.71609 0.00089 0.00000 0.05742 0.05753 2.77362 D5 0.00993 0.00081 0.00000 0.05003 0.05008 0.06001 D6 -1.86438 0.00204 0.00000 0.08817 0.08823 -1.77615 D7 -0.01019 0.00002 0.00000 0.00670 0.00673 -0.00346 D8 -2.99497 0.00173 0.00000 0.08680 0.08645 -2.90852 D9 2.98297 -0.00170 0.00000 -0.07749 -0.07704 2.90593 D10 -0.00181 0.00001 0.00000 0.00261 0.00268 0.00087 D11 2.74395 0.00011 0.00000 0.00988 0.00996 2.75390 D12 -1.54406 0.00022 0.00000 0.01345 0.01349 -1.53057 D13 0.54273 0.00082 0.00000 0.02711 0.02714 0.56987 D14 -0.82446 0.00019 0.00000 0.01793 0.01795 -0.80651 D15 1.17072 0.00030 0.00000 0.02151 0.02148 1.19220 D16 -3.02568 0.00090 0.00000 0.03517 0.03513 -2.99055 D17 0.98722 -0.00042 0.00000 -0.01448 -0.01453 0.97268 D18 2.98240 -0.00032 0.00000 -0.01091 -0.01100 2.97140 D19 -1.21400 0.00029 0.00000 0.00275 0.00265 -1.21135 D20 -0.96645 -0.00021 0.00000 -0.00778 -0.00794 -0.97439 D21 3.08471 -0.00066 0.00000 -0.02123 -0.02132 3.06339 D22 0.97586 -0.00032 0.00000 -0.00921 -0.00975 0.96611 D23 1.14209 -0.00016 0.00000 -0.00698 -0.00684 1.13525 D24 -1.08993 -0.00061 0.00000 -0.02042 -0.02022 -1.11015 D25 3.08440 -0.00027 0.00000 -0.00841 -0.00865 3.07575 D26 -3.08564 0.00002 0.00000 -0.00552 -0.00556 -3.09120 D27 0.96553 -0.00043 0.00000 -0.01896 -0.01894 0.94659 D28 -1.14332 -0.00009 0.00000 -0.00695 -0.00737 -1.15070 D29 0.59161 0.00084 0.00000 0.01394 0.01396 0.60557 D30 -2.70608 -0.00093 0.00000 -0.06666 -0.06670 -2.77278 D31 -3.01373 0.00098 0.00000 0.03946 0.03958 -2.97415 D32 -0.02824 -0.00079 0.00000 -0.04114 -0.04109 -0.06932 D33 -1.14154 -0.00022 0.00000 0.00510 0.00518 -1.13636 D34 1.84396 -0.00200 0.00000 -0.07549 -0.07548 1.76848 D35 -0.55881 -0.00073 0.00000 -0.01287 -0.01290 -0.57171 D36 -2.75807 -0.00005 0.00000 0.00069 0.00061 -2.75746 D37 1.52833 -0.00014 0.00000 -0.00072 -0.00077 1.52756 D38 3.03764 -0.00089 0.00000 -0.03946 -0.03940 2.99823 D39 0.83837 -0.00021 0.00000 -0.02590 -0.02589 0.81248 D40 -1.15840 -0.00030 0.00000 -0.02731 -0.02728 -1.18568 D41 1.22375 -0.00032 0.00000 -0.00895 -0.00883 1.21493 D42 -0.97551 0.00036 0.00000 0.00461 0.00468 -0.97083 D43 -2.97228 0.00026 0.00000 0.00321 0.00330 -2.96899 D44 -3.05824 0.00059 0.00000 0.01264 0.01295 -3.04528 D45 0.99423 0.00012 0.00000 -0.00183 -0.00187 0.99236 D46 -0.95342 0.00028 0.00000 0.00383 0.00415 -0.94928 D47 1.11588 0.00058 0.00000 0.01126 0.01156 1.12745 D48 -1.11484 0.00010 0.00000 -0.00322 -0.00326 -1.11810 D49 -3.06249 0.00026 0.00000 0.00244 0.00276 -3.05973 D50 -0.94100 0.00042 0.00000 0.01221 0.01249 -0.92851 D51 3.11147 -0.00006 0.00000 -0.00226 -0.00234 3.10913 D52 1.16382 0.00010 0.00000 0.00340 0.00368 1.16750 D53 0.00760 -0.00003 0.00000 -0.00749 -0.00749 0.00011 D54 2.20157 -0.00079 0.00000 -0.02181 -0.02178 2.17979 D55 -2.04917 -0.00103 0.00000 -0.02518 -0.02515 -2.07433 D56 -2.18760 0.00075 0.00000 0.01030 0.01026 -2.17734 D57 0.00637 -0.00001 0.00000 -0.00402 -0.00403 0.00234 D58 2.03881 -0.00025 0.00000 -0.00739 -0.00740 2.03142 D59 2.06434 0.00101 0.00000 0.01286 0.01284 2.07718 D60 -2.02488 0.00024 0.00000 -0.00146 -0.00145 -2.02632 D61 0.00757 0.00000 0.00000 -0.00483 -0.00482 0.00275 D62 -0.01439 0.00000 0.00000 0.00500 0.00503 -0.00936 D63 1.85723 -0.00169 0.00000 -0.06386 -0.06482 1.79241 D64 -1.83993 -0.00019 0.00000 0.01115 0.01121 -1.82872 D65 -1.89432 0.00166 0.00000 0.07483 0.07607 -1.81824 D66 -0.02269 -0.00003 0.00000 0.00597 0.00622 -0.01647 D67 2.56333 0.00147 0.00000 0.08098 0.08225 2.64558 D68 1.82824 0.00021 0.00000 -0.00906 -0.00907 1.81916 D69 -2.58332 -0.00148 0.00000 -0.07792 -0.07893 -2.66225 D70 0.00270 0.00002 0.00000 -0.00291 -0.00289 -0.00020 D71 1.90317 -0.00080 0.00000 -0.05428 -0.05441 1.84876 D72 -1.23324 -0.00001 0.00000 -0.05022 -0.05046 -1.28370 D73 -2.64162 -0.00248 0.00000 -0.13430 -0.13364 -2.77526 D74 0.50516 -0.00169 0.00000 -0.13024 -0.12970 0.37546 D75 -0.04850 -0.00065 0.00000 -0.04083 -0.04089 -0.08938 D76 3.09828 0.00014 0.00000 -0.03677 -0.03694 3.06134 D77 -1.88383 0.00060 0.00000 0.04002 0.04023 -1.84359 D78 1.25756 -0.00014 0.00000 0.03204 0.03226 1.28981 D79 0.04388 0.00061 0.00000 0.04565 0.04578 0.08966 D80 -3.09792 -0.00014 0.00000 0.03767 0.03780 -3.06012 D81 2.66132 0.00245 0.00000 0.12933 0.12898 2.79030 D82 -0.48048 0.00170 0.00000 0.12135 0.12100 -0.35948 D83 -0.07568 -0.00103 0.00000 -0.07240 -0.07244 -0.14812 D84 3.06610 -0.00037 0.00000 -0.06534 -0.06534 3.00075 D85 0.07733 0.00104 0.00000 0.07064 0.07070 0.14803 D86 -3.06888 0.00033 0.00000 0.06704 0.06719 -3.00169 Item Value Threshold Converged? Maximum Force 0.002484 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.131638 0.001800 NO RMS Displacement 0.028604 0.001200 NO Predicted change in Energy=-2.149223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997402 0.697011 1.473516 2 6 0 1.357867 1.369302 0.311604 3 6 0 1.359023 -1.369371 0.299388 4 6 0 0.999902 -0.708254 1.468408 5 1 0 0.517533 1.234849 2.286578 6 1 0 0.521417 -1.254266 2.276833 7 6 0 2.419496 0.783821 -0.598566 8 1 0 2.316606 1.183315 -1.613166 9 1 0 3.390204 1.146247 -0.234861 10 6 0 2.419883 -0.774430 -0.605176 11 1 0 2.319569 -1.165512 -1.623365 12 1 0 3.389838 -1.139468 -0.241863 13 1 0 1.212846 -2.445441 0.237260 14 1 0 1.203466 2.444524 0.255690 15 6 0 -0.374418 -0.698989 -1.018178 16 1 0 -0.027801 -1.346529 -1.812668 17 6 0 -0.373355 0.692424 -1.023778 18 1 0 -0.013294 1.334774 -1.816269 19 6 0 -1.484162 1.144501 -0.155935 20 6 0 -1.487733 -1.139385 -0.144961 21 8 0 -2.041985 0.005901 0.436410 22 8 0 -1.909663 -2.238697 0.096580 23 8 0 -1.903739 2.247096 0.074757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389946 0.000000 3 C 2.404014 2.738700 0.000000 4 C 1.405276 2.404698 1.390198 0.000000 5 H 1.086560 2.150526 3.382158 2.162807 0.000000 6 H 2.163184 3.383029 2.150610 1.086567 2.489138 7 C 2.514640 1.515999 2.562648 2.917862 3.484960 8 H 3.391813 2.158358 3.330321 3.848096 4.295034 9 H 2.974201 2.116311 3.277111 3.471865 3.823316 10 C 2.917113 2.562020 1.515788 2.514055 4.002297 11 H 3.848089 3.330804 2.158978 3.392590 4.929171 12 H 3.469716 3.275539 2.114242 2.970314 4.503391 13 H 3.383748 3.818222 1.087729 2.139834 4.269391 14 H 2.139946 1.087690 3.817317 3.384100 2.461366 15 C 3.168477 3.007816 2.278203 2.841118 3.931503 16 H 4.003262 3.715958 2.526773 3.497003 4.874907 17 C 2.848767 2.288785 3.000483 3.171549 3.470787 18 H 3.500134 2.531624 3.697520 3.998704 4.138250 19 C 3.002253 2.888989 3.822378 3.498824 3.159243 20 C 3.488225 3.820916 2.890390 2.996191 3.945942 21 O 3.284981 3.665165 3.671104 3.290611 3.388889 22 O 4.354924 4.872437 3.388386 3.562266 4.769999 23 O 3.574341 3.385955 4.875952 4.371211 3.432106 6 7 8 9 10 6 H 0.000000 7 C 4.003052 0.000000 8 H 4.929158 1.095260 0.000000 9 H 4.505665 1.098138 1.747487 0.000000 10 C 3.484306 1.558266 2.204423 2.183497 0.000000 11 H 4.295669 2.204563 2.348851 2.901453 1.095316 12 H 3.819011 2.183539 2.903037 2.285726 1.098208 13 H 2.461062 3.547217 4.220218 4.226584 2.226862 14 H 4.269808 2.228546 2.514429 2.589979 3.547172 15 C 3.459473 3.190730 3.337467 4.265074 2.825664 16 H 4.127247 3.464347 3.454875 4.515104 2.788636 17 C 3.935003 2.826513 2.797185 3.872044 3.182620 18 H 4.872631 2.775755 2.343635 3.757685 3.440326 19 C 3.961666 3.945195 4.070733 4.875006 4.373292 20 C 3.148804 4.378461 4.692926 5.387621 3.951512 21 O 3.397972 4.645551 4.958263 5.591035 4.647804 22 O 3.410683 5.325454 5.700416 6.297324 4.624014 23 O 4.794795 4.613556 4.668192 5.416047 5.318424 11 12 13 14 15 11 H 0.000000 12 H 1.747771 0.000000 13 H 2.514952 2.583490 0.000000 14 H 4.220059 4.227621 4.890009 0.000000 15 C 2.800261 3.868631 2.673130 3.740873 0.000000 16 H 2.361938 3.767036 2.636099 4.490680 1.081972 17 C 3.326150 4.257798 3.735297 2.682025 1.391425 18 H 3.425039 4.492431 4.473301 2.646708 2.214396 19 C 4.685924 5.383287 4.507343 3.013775 2.318071 20 C 4.084349 4.878533 3.024070 4.499720 1.481866 21 O 4.963672 5.592551 4.079542 4.063557 2.322386 22 O 4.690026 5.422873 3.132506 5.625784 2.443433 23 O 5.689099 6.292139 5.635549 3.118723 3.494674 16 17 18 19 20 16 H 0.000000 17 C 2.213388 0.000000 18 H 2.681345 1.081804 0.000000 19 C 3.327309 1.480343 2.226289 0.000000 20 C 2.226107 2.317257 3.329970 2.283915 0.000000 21 O 3.308225 2.321160 3.309992 1.399446 1.398881 22 O 2.825348 3.493839 4.474918 3.419188 1.202021 23 O 4.471650 2.442510 2.825260 1.202073 3.419004 21 22 23 21 O 0.000000 22 O 2.274030 0.000000 23 O 2.274392 4.485850 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 -0.938948 -0.690192 1.465939 2 6 0 -1.320296 -1.367436 0.313608 3 6 0 -1.322425 1.371160 0.289906 4 6 0 -0.941927 0.715038 1.454971 5 1 0 -0.444227 -1.224510 2.272393 6 1 0 -0.448971 1.264542 2.252260 7 6 0 -2.398459 -0.786001 -0.579559 8 1 0 -2.313924 -1.189739 -1.594174 9 1 0 -3.362294 -1.147086 -0.196744 10 6 0 -2.399394 0.772209 -0.592709 11 1 0 -2.317718 1.159024 -1.614189 12 1 0 -3.362683 1.138580 -0.213357 13 1 0 -1.177698 2.446988 0.220609 14 1 0 -1.166641 -2.442854 0.259415 15 6 0 0.386956 0.695585 -1.056134 16 1 0 0.025773 1.339708 -1.846903 17 6 0 0.386174 -0.695839 -1.055865 18 1 0 0.011939 -1.341589 -1.838972 19 6 0 1.512701 -1.144042 -0.206472 20 6 0 1.515843 1.139871 -0.205164 21 8 0 2.080889 -0.002849 0.370841 22 8 0 1.941793 2.240273 0.024043 23 8 0 1.936706 -2.245573 0.021184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221650 0.8434526 0.6441109 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.2607038421 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.33D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001401 -0.003118 -0.000147 Ang= -0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683336175 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001148977 0.000117276 -0.000080152 2 6 0.000240450 -0.001001215 0.000255081 3 6 0.000194380 0.000590882 0.000269155 4 6 0.000940275 0.000064034 -0.000182410 5 1 -0.000636177 -0.000208385 -0.000162463 6 1 -0.000554109 0.000256553 -0.000112209 7 6 -0.000490142 0.000212775 0.000156596 8 1 0.000119922 -0.000025582 0.000094717 9 1 -0.000064779 -0.000040689 0.000102545 10 6 -0.000242756 -0.000180230 0.000159779 11 1 0.000005342 0.000016217 0.000115973 12 1 -0.000033658 0.000120225 -0.000048035 13 1 -0.000108570 0.000188567 -0.000179060 14 1 0.000042488 -0.000184470 -0.000191449 15 6 -0.002145378 -0.000709768 -0.000800553 16 1 0.001047176 -0.000129570 0.000628693 17 6 -0.001697870 0.000866114 -0.000720978 18 1 0.000650109 0.000068798 0.000453264 19 6 0.000618128 0.000107880 0.000189113 20 6 0.000631423 -0.000036440 0.000152761 21 8 -0.000191990 -0.000107518 0.000901504 22 8 0.000293642 0.000523367 -0.000532776 23 8 0.000233116 -0.000508819 -0.000469096 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145378 RMS 0.000542272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000757583 RMS 0.000220891 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 --- -0.03317 0.00065 0.00140 0.00502 0.00981 Eigenvalues --- 0.01398 0.01513 0.01594 0.01680 0.01972 Eigenvalues --- 0.02068 0.02422 0.02583 0.02591 0.02941 Eigenvalues --- 0.03376 0.03868 0.03943 0.04022 0.04200 Eigenvalues --- 0.04396 0.04416 0.04620 0.04906 0.06461 Eigenvalues --- 0.07228 0.07735 0.07903 0.08858 0.08917 Eigenvalues --- 0.09198 0.10232 0.11035 0.11518 0.11939 Eigenvalues --- 0.14050 0.15248 0.17743 0.18449 0.25048 Eigenvalues --- 0.26782 0.27572 0.28394 0.28636 0.28857 Eigenvalues --- 0.29127 0.29424 0.29532 0.30006 0.30034 Eigenvalues --- 0.30875 0.30895 0.32511 0.33149 0.34521 Eigenvalues --- 0.35221 0.35718 0.37314 0.43338 0.44257 Eigenvalues --- 0.55061 0.81732 0.83151 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D1 D35 1 0.58940 0.56072 -0.14599 0.14089 0.13920 D30 D13 D4 D67 D69 1 -0.13751 -0.13530 0.13478 0.12148 -0.11686 RFO step: Lambda0=1.559951269D-05 Lambda=-1.42945383D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00833712 RMS(Int)= 0.00004039 Iteration 2 RMS(Cart)= 0.00004270 RMS(Int)= 0.00001691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62662 -0.00062 0.00000 0.00082 0.00083 2.62745 R2 2.65559 -0.00062 0.00000 -0.00177 -0.00174 2.65384 R3 2.05330 0.00006 0.00000 0.00015 0.00015 2.05345 R4 2.86482 -0.00064 0.00000 -0.00227 -0.00227 2.86256 R5 2.05544 -0.00018 0.00000 -0.00054 -0.00054 2.05490 R6 4.32518 0.00025 0.00000 -0.01245 -0.01246 4.31272 R7 2.62709 -0.00047 0.00000 0.00217 0.00218 2.62928 R8 2.86442 -0.00044 0.00000 -0.00063 -0.00063 2.86380 R9 2.05551 -0.00016 0.00000 -0.00048 -0.00048 2.05503 R10 4.30518 0.00013 0.00000 -0.03161 -0.03161 4.27357 R11 2.05331 0.00003 0.00000 0.00008 0.00008 2.05339 R12 2.06974 -0.00011 0.00000 -0.00028 -0.00028 2.06946 R13 2.07518 -0.00004 0.00000 -0.00010 -0.00010 2.07508 R14 2.94470 -0.00021 0.00000 -0.00050 -0.00050 2.94420 R15 2.06985 -0.00011 0.00000 -0.00021 -0.00021 2.06964 R16 2.07531 -0.00009 0.00000 -0.00073 -0.00073 2.07458 R17 2.04463 -0.00005 0.00000 -0.00071 -0.00071 2.04392 R18 2.62941 0.00011 0.00000 0.00264 0.00263 2.63204 R19 2.80032 -0.00076 0.00000 -0.00252 -0.00252 2.79780 R20 2.04431 -0.00008 0.00000 -0.00071 -0.00071 2.04361 R21 2.79744 -0.00060 0.00000 -0.00191 -0.00190 2.79555 R22 2.64457 0.00035 0.00000 0.00200 0.00199 2.64656 R23 2.27159 -0.00064 0.00000 -0.00093 -0.00093 2.27066 R24 2.64350 0.00022 0.00000 -0.00022 -0.00023 2.64327 R25 2.27149 -0.00069 0.00000 -0.00072 -0.00072 2.27077 A1 2.07165 0.00003 0.00000 -0.00243 -0.00245 2.06920 A2 2.09514 0.00012 0.00000 0.00072 0.00066 2.09579 A3 2.09266 -0.00020 0.00000 -0.00191 -0.00197 2.09069 A4 2.09058 0.00004 0.00000 -0.00197 -0.00200 2.08857 A5 2.07635 0.00003 0.00000 0.00143 0.00143 2.07779 A6 1.71987 0.00004 0.00000 0.00229 0.00230 1.72217 A7 2.03792 -0.00008 0.00000 -0.00110 -0.00108 2.03684 A8 1.63603 0.00021 0.00000 0.00688 0.00689 1.64292 A9 1.72640 -0.00021 0.00000 -0.00535 -0.00536 1.72105 A10 2.08973 -0.00004 0.00000 -0.00282 -0.00287 2.08686 A11 2.07576 0.00007 0.00000 0.00084 0.00085 2.07661 A12 1.72120 0.00001 0.00000 0.00715 0.00716 1.72836 A13 2.03561 -0.00002 0.00000 -0.00032 -0.00030 2.03531 A14 1.64275 0.00019 0.00000 0.00620 0.00621 1.64897 A15 1.72725 -0.00023 0.00000 -0.00821 -0.00821 1.71904 A16 2.07039 0.00004 0.00000 -0.00212 -0.00214 2.06825 A17 2.09326 -0.00026 0.00000 -0.00252 -0.00257 2.09069 A18 2.09489 0.00017 0.00000 0.00112 0.00107 2.09596 A19 1.92784 0.00006 0.00000 0.00115 0.00116 1.92900 A20 1.86786 -0.00004 0.00000 -0.00027 -0.00027 1.86760 A21 1.97025 -0.00004 0.00000 -0.00110 -0.00112 1.96914 A22 1.84364 0.00000 0.00000 -0.00019 -0.00019 1.84345 A23 1.93996 0.00000 0.00000 0.00068 0.00068 1.94064 A24 1.90839 0.00002 0.00000 -0.00026 -0.00026 1.90813 A25 1.97120 -0.00010 0.00000 -0.00238 -0.00239 1.96880 A26 1.92890 0.00003 0.00000 -0.00077 -0.00077 1.92813 A27 1.86529 0.00007 0.00000 0.00305 0.00306 1.86834 A28 1.94010 0.00003 0.00000 -0.00035 -0.00035 1.93975 A29 1.90838 -0.00002 0.00000 0.00020 0.00021 1.90859 A30 1.84392 -0.00001 0.00000 0.00061 0.00061 1.84452 A31 1.57561 -0.00022 0.00000 -0.01421 -0.01418 1.56142 A32 1.87130 -0.00010 0.00000 0.00306 0.00305 1.87435 A33 1.71469 -0.00013 0.00000 -0.00359 -0.00357 1.71112 A34 2.20841 0.00007 0.00000 0.00359 0.00355 2.21196 A35 2.08923 0.00015 0.00000 0.00477 0.00468 2.09391 A36 1.87563 0.00001 0.00000 -0.00046 -0.00048 1.87515 A37 1.86917 -0.00020 0.00000 -0.00313 -0.00315 1.86602 A38 1.57085 -0.00009 0.00000 -0.00648 -0.00646 1.56439 A39 1.70643 -0.00006 0.00000 -0.00165 -0.00164 1.70480 A40 2.21052 0.00004 0.00000 0.00244 0.00240 2.21292 A41 1.87806 -0.00003 0.00000 -0.00108 -0.00109 1.87697 A42 2.09195 0.00016 0.00000 0.00442 0.00439 2.09634 A43 1.87420 0.00024 0.00000 0.00112 0.00112 1.87532 A44 2.28436 -0.00040 0.00000 -0.00169 -0.00169 2.28267 A45 2.12459 0.00016 0.00000 0.00057 0.00058 2.12517 A46 1.87471 0.00032 0.00000 0.00127 0.00125 1.87596 A47 2.28356 -0.00052 0.00000 -0.00321 -0.00320 2.28035 A48 2.12489 0.00020 0.00000 0.00193 0.00194 2.12682 A49 1.90951 -0.00053 0.00000 -0.00277 -0.00280 1.90671 D1 -0.60051 -0.00013 0.00000 -0.01104 -0.01103 -0.61154 D2 2.96906 -0.00007 0.00000 -0.00653 -0.00652 2.96255 D3 1.13290 0.00015 0.00000 -0.00204 -0.00203 1.13087 D4 2.77362 0.00018 0.00000 0.00668 0.00668 2.78030 D5 0.06001 0.00024 0.00000 0.01119 0.01119 0.07120 D6 -1.77615 0.00046 0.00000 0.01567 0.01568 -1.76047 D7 -0.00346 0.00002 0.00000 -0.00142 -0.00142 -0.00488 D8 -2.90852 0.00023 0.00000 0.01504 0.01500 -2.89351 D9 2.90593 -0.00025 0.00000 -0.01875 -0.01872 2.88722 D10 0.00087 -0.00004 0.00000 -0.00229 -0.00229 -0.00142 D11 2.75390 0.00009 0.00000 0.01222 0.01222 2.76612 D12 -1.53057 0.00011 0.00000 0.01243 0.01243 -1.51813 D13 0.56987 0.00008 0.00000 0.01126 0.01126 0.58113 D14 -0.80651 0.00006 0.00000 0.00841 0.00842 -0.79810 D15 1.19220 0.00007 0.00000 0.00863 0.00863 1.20083 D16 -2.99055 0.00005 0.00000 0.00746 0.00746 -2.98309 D17 0.97268 -0.00008 0.00000 0.00580 0.00580 0.97848 D18 2.97140 -0.00007 0.00000 0.00601 0.00601 2.97741 D19 -1.21135 -0.00010 0.00000 0.00484 0.00484 -1.20651 D20 -0.97439 -0.00005 0.00000 -0.00598 -0.00597 -0.98037 D21 3.06339 -0.00002 0.00000 -0.00528 -0.00528 3.05811 D22 0.96611 -0.00016 0.00000 -0.00860 -0.00860 0.95751 D23 1.13525 0.00004 0.00000 -0.00615 -0.00614 1.12911 D24 -1.11015 0.00007 0.00000 -0.00545 -0.00545 -1.11560 D25 3.07575 -0.00007 0.00000 -0.00877 -0.00877 3.06698 D26 -3.09120 -0.00003 0.00000 -0.00665 -0.00665 -3.09784 D27 0.94659 0.00001 0.00000 -0.00595 -0.00596 0.94063 D28 -1.15070 -0.00014 0.00000 -0.00927 -0.00928 -1.15997 D29 0.60557 0.00007 0.00000 0.01316 0.01315 0.61872 D30 -2.77278 -0.00020 0.00000 -0.00382 -0.00383 -2.77661 D31 -2.97415 0.00009 0.00000 0.00729 0.00728 -2.96688 D32 -0.06932 -0.00019 0.00000 -0.00969 -0.00970 -0.07903 D33 -1.13636 -0.00016 0.00000 0.00223 0.00222 -1.13413 D34 1.76848 -0.00043 0.00000 -0.01475 -0.01476 1.75372 D35 -0.57171 -0.00005 0.00000 -0.01195 -0.01194 -0.58365 D36 -2.75746 -0.00004 0.00000 -0.00908 -0.00907 -2.76654 D37 1.52756 -0.00008 0.00000 -0.01109 -0.01108 1.51648 D38 2.99823 -0.00009 0.00000 -0.00651 -0.00651 2.99172 D39 0.81248 -0.00008 0.00000 -0.00364 -0.00364 0.80884 D40 -1.18568 -0.00012 0.00000 -0.00565 -0.00565 -1.19133 D41 1.21493 0.00007 0.00000 -0.00043 -0.00043 1.21450 D42 -0.97083 0.00008 0.00000 0.00244 0.00244 -0.96838 D43 -2.96899 0.00004 0.00000 0.00043 0.00043 -2.96856 D44 -3.04528 -0.00007 0.00000 -0.00631 -0.00631 -3.05160 D45 0.99236 -0.00003 0.00000 -0.00527 -0.00525 0.98710 D46 -0.94928 0.00003 0.00000 -0.00422 -0.00418 -0.95346 D47 1.12745 -0.00007 0.00000 -0.00603 -0.00606 1.12138 D48 -1.11810 -0.00003 0.00000 -0.00498 -0.00500 -1.12310 D49 -3.05973 0.00004 0.00000 -0.00394 -0.00393 -3.06367 D50 -0.92851 -0.00005 0.00000 -0.00570 -0.00572 -0.93423 D51 3.10913 -0.00002 0.00000 -0.00465 -0.00466 3.10447 D52 1.16750 0.00005 0.00000 -0.00361 -0.00359 1.16391 D53 0.00011 0.00002 0.00000 0.00028 0.00029 0.00040 D54 2.17979 0.00001 0.00000 -0.00284 -0.00284 2.17695 D55 -2.07433 0.00001 0.00000 -0.00218 -0.00217 -2.07650 D56 -2.17734 -0.00003 0.00000 -0.00093 -0.00092 -2.17826 D57 0.00234 -0.00004 0.00000 -0.00406 -0.00405 -0.00171 D58 2.03142 -0.00005 0.00000 -0.00339 -0.00339 2.02803 D59 2.07718 -0.00004 0.00000 -0.00093 -0.00093 2.07625 D60 -2.02632 -0.00005 0.00000 -0.00406 -0.00406 -2.03038 D61 0.00275 -0.00005 0.00000 -0.00339 -0.00339 -0.00064 D62 -0.00936 0.00002 0.00000 0.00586 0.00587 -0.00349 D63 1.79241 -0.00024 0.00000 -0.00424 -0.00425 1.78816 D64 -1.82872 0.00018 0.00000 0.00941 0.00940 -1.81932 D65 -1.81824 0.00036 0.00000 0.02056 0.02057 -1.79767 D66 -0.01647 0.00010 0.00000 0.01046 0.01046 -0.00601 D67 2.64558 0.00052 0.00000 0.02411 0.02411 2.66969 D68 1.81916 -0.00016 0.00000 0.00289 0.00290 1.82206 D69 -2.66225 -0.00042 0.00000 -0.00721 -0.00722 -2.66947 D70 -0.00020 0.00000 0.00000 0.00644 0.00643 0.00624 D71 1.84876 -0.00019 0.00000 -0.01042 -0.01043 1.83833 D72 -1.28370 -0.00012 0.00000 -0.00867 -0.00868 -1.29238 D73 -2.77526 -0.00049 0.00000 -0.02819 -0.02821 -2.80347 D74 0.37546 -0.00042 0.00000 -0.02644 -0.02646 0.34900 D75 -0.08938 -0.00003 0.00000 -0.01220 -0.01220 -0.10159 D76 3.06134 0.00003 0.00000 -0.01045 -0.01045 3.05089 D77 -1.84359 0.00027 0.00000 0.00573 0.00574 -1.83785 D78 1.28981 0.00021 0.00000 0.00672 0.00673 1.29654 D79 0.08966 0.00002 0.00000 0.00141 0.00141 0.09107 D80 -3.06012 -0.00004 0.00000 0.00240 0.00240 -3.05772 D81 2.79030 0.00038 0.00000 0.01346 0.01347 2.80377 D82 -0.35948 0.00032 0.00000 0.01445 0.01446 -0.34502 D83 -0.14812 0.00001 0.00000 -0.00910 -0.00908 -0.15720 D84 3.00075 0.00007 0.00000 -0.00997 -0.00995 2.99080 D85 0.14803 0.00000 0.00000 0.01302 0.01301 0.16104 D86 -3.00169 -0.00007 0.00000 0.01143 0.01141 -2.99027 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.035939 0.001800 NO RMS Displacement 0.008330 0.001200 NO Predicted change in Energy=-6.436754D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998959 0.700756 1.470462 2 6 0 1.355930 1.368553 0.304363 3 6 0 1.348485 -1.364356 0.293161 4 6 0 0.997843 -0.703591 1.466320 5 1 0 0.509936 1.238593 2.278157 6 1 0 0.509122 -1.245392 2.271503 7 6 0 2.420824 0.782184 -0.599401 8 1 0 2.326029 1.182463 -1.614320 9 1 0 3.389997 1.141797 -0.229029 10 6 0 2.417131 -0.775800 -0.605841 11 1 0 2.318680 -1.166337 -1.624305 12 1 0 3.384429 -1.143433 -0.239247 13 1 0 1.193828 -2.438755 0.227177 14 1 0 1.199703 2.442882 0.242239 15 6 0 -0.370593 -0.698374 -1.016610 16 1 0 -0.009433 -1.347184 -1.803031 17 6 0 -0.374731 0.694426 -1.021825 18 1 0 -0.012998 1.340225 -1.810231 19 6 0 -1.480297 1.140319 -0.145841 20 6 0 -1.480501 -1.142088 -0.142995 21 8 0 -2.028706 -0.001159 0.452217 22 8 0 -1.901747 -2.243242 0.089278 23 8 0 -1.902988 2.240935 0.086039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390385 0.000000 3 C 2.402685 2.732942 0.000000 4 C 1.404353 2.402530 1.391353 0.000000 5 H 1.086638 2.151385 3.379159 2.160836 0.000000 6 H 2.160809 3.379265 2.152328 1.086607 2.483994 7 C 2.512501 1.514799 2.560120 2.915408 3.484270 8 H 3.392498 2.158024 3.328718 3.848587 4.295663 9 H 2.966455 2.115031 3.274333 3.464400 3.819699 10 C 2.915899 2.559858 1.515456 2.512657 4.001577 11 H 3.847763 3.327509 2.158047 3.392743 4.927925 12 H 3.466210 3.274202 2.115972 2.966178 4.502675 13 H 3.382346 3.811539 1.087477 2.141187 4.265808 14 H 2.140989 1.087404 3.810484 3.382220 2.463950 15 C 3.165243 2.999673 2.261473 2.835064 3.922074 16 H 3.990823 3.698723 2.497650 3.481016 4.859227 17 C 2.845797 2.282194 2.989523 3.166904 3.459572 18 H 3.492267 2.519182 3.686822 3.991838 4.122949 19 C 2.992049 2.880791 3.803699 3.484285 3.137906 20 C 3.485260 3.814287 2.871027 2.987367 3.935919 21 O 3.270514 3.654276 3.645411 3.268304 3.363889 22 O 4.357624 4.868653 3.373131 3.560111 4.767660 23 O 3.565119 3.380719 4.859331 4.357778 3.410612 6 7 8 9 10 6 H 0.000000 7 C 4.000969 0.000000 8 H 4.929021 1.095112 0.000000 9 H 4.500086 1.098086 1.747202 0.000000 10 C 3.484268 1.558002 2.204569 2.183033 0.000000 11 H 4.296285 2.203996 2.348832 2.902067 1.095208 12 H 3.818593 2.183174 2.901866 2.285260 1.097821 13 H 2.464184 3.544460 4.217370 4.225120 2.226165 14 H 4.265932 2.226524 2.510792 2.590812 3.544191 15 C 3.447436 3.187181 3.341642 4.260112 2.818889 16 H 4.108660 3.448055 3.448058 4.497625 2.765494 17 C 3.923022 2.828651 2.807727 3.873221 3.182625 18 H 4.859895 2.775069 2.352513 3.757652 3.440007 19 C 3.936109 3.943693 4.079990 4.871004 4.367271 20 C 3.130347 4.373953 4.696595 5.380082 3.942072 21 O 3.361322 4.638733 4.963391 5.579676 4.635194 22 O 3.401485 5.320911 5.701911 6.289862 4.614031 23 O 4.769592 4.614448 4.679334 5.415078 5.314398 11 12 13 14 15 11 H 0.000000 12 H 1.747779 0.000000 13 H 2.512434 2.587305 0.000000 14 H 4.214564 4.226880 4.881664 0.000000 15 C 2.796511 3.860384 2.650160 3.730686 0.000000 16 H 2.341956 3.742357 2.600213 4.473224 1.081596 17 C 3.328645 4.256928 3.719840 2.670917 1.392816 18 H 3.428432 4.492111 4.459614 2.626619 2.216663 19 C 4.683881 5.374924 4.483286 3.004941 2.317427 20 C 4.077823 4.865882 2.995064 4.492650 1.480534 21 O 4.956747 5.575387 4.046880 4.054633 2.322261 22 O 4.680608 5.409359 3.104807 5.621578 2.440090 23 O 5.688344 6.286218 5.613349 3.113177 3.493365 16 17 18 19 20 16 H 0.000000 17 C 2.216280 0.000000 18 H 2.687421 1.081430 0.000000 19 C 3.331274 1.479340 2.227807 0.000000 20 C 2.227516 2.316863 3.330934 2.282408 0.000000 21 O 3.312913 2.322127 3.313769 1.400499 1.398758 22 O 2.822163 3.492309 4.474008 3.417804 1.201640 23 O 4.475347 2.440210 2.824744 1.201579 3.416986 21 22 23 21 O 0.000000 22 O 2.274814 0.000000 23 O 2.275275 4.484178 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 -0.935758 -0.699001 1.461834 2 6 0 -1.320203 -1.364958 0.303442 3 6 0 -1.304930 1.367925 0.293749 4 6 0 -0.930584 0.705339 1.458526 5 1 0 -0.430721 -1.238820 2.258274 6 1 0 -0.422713 1.245156 2.253121 7 6 0 -2.402935 -0.774849 -0.576376 8 1 0 -2.331617 -1.174719 -1.593376 9 1 0 -3.364806 -1.131860 -0.185045 10 6 0 -2.394782 0.783122 -0.581944 11 1 0 -2.317549 1.174055 -1.602084 12 1 0 -3.352712 1.153350 -0.193986 13 1 0 -1.148585 2.441909 0.225043 14 1 0 -1.168552 -2.439699 0.237248 15 6 0 0.383017 0.697775 -1.053839 16 1 0 0.006605 1.348176 -1.831748 17 6 0 0.382923 -0.695027 -1.059995 18 1 0 0.002071 -1.339227 -1.840667 19 6 0 1.506123 -1.144761 -0.208757 20 6 0 1.513134 1.137633 -0.204521 21 8 0 2.070894 -0.005304 0.377820 22 8 0 1.942627 2.237386 0.019125 23 8 0 1.930547 -2.246771 0.013118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242320 0.8472061 0.6463631 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2666374523 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001803 -0.001093 0.001149 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683388716 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175372 -0.000261907 0.000010644 2 6 0.000069815 -0.000301490 0.000094308 3 6 0.000403125 0.000254305 0.000468999 4 6 0.000160189 0.000240346 -0.000146261 5 1 -0.000078038 -0.000060952 0.000014004 6 1 -0.000101037 0.000040119 -0.000000596 7 6 -0.000089091 0.000134549 -0.000035224 8 1 -0.000028865 -0.000003612 -0.000033291 9 1 -0.000024982 -0.000025418 0.000072153 10 6 -0.000360298 -0.000059618 -0.000140170 11 1 0.000079239 -0.000025583 -0.000010438 12 1 0.000020522 -0.000009240 0.000093474 13 1 0.000062716 -0.000025289 0.000088585 14 1 0.000056094 0.000033830 0.000053731 15 6 -0.000615025 -0.000197004 -0.000165992 16 1 -0.000142204 0.000070651 -0.000183548 17 6 -0.000260551 0.000190483 0.000059252 18 1 0.000122284 0.000112398 0.000024197 19 6 0.000296326 0.000013075 -0.000360529 20 6 0.000670015 -0.000273288 -0.000040129 21 8 -0.000070464 0.000102697 -0.000006771 22 8 -0.000217523 -0.000169222 0.000060109 23 8 -0.000127617 0.000220170 0.000083491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670015 RMS 0.000192314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433562 RMS 0.000093177 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03205 0.00005 0.00139 0.00631 0.00976 Eigenvalues --- 0.01390 0.01496 0.01539 0.01645 0.01982 Eigenvalues --- 0.02081 0.02430 0.02576 0.02645 0.02974 Eigenvalues --- 0.03379 0.03860 0.03938 0.04024 0.04214 Eigenvalues --- 0.04398 0.04424 0.04622 0.04898 0.06470 Eigenvalues --- 0.07215 0.07733 0.07901 0.08869 0.08914 Eigenvalues --- 0.09179 0.10099 0.11034 0.11460 0.11938 Eigenvalues --- 0.14043 0.15241 0.17782 0.18449 0.25033 Eigenvalues --- 0.26746 0.27572 0.28394 0.28636 0.28856 Eigenvalues --- 0.29128 0.29425 0.29524 0.30006 0.30034 Eigenvalues --- 0.30876 0.30894 0.32507 0.33151 0.34521 Eigenvalues --- 0.35219 0.35703 0.37308 0.43341 0.44280 Eigenvalues --- 0.55052 0.81729 0.83178 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D4 D30 1 0.56692 0.56282 0.14385 0.14234 -0.14180 D29 D1 D35 D13 D74 1 -0.13768 0.13611 0.13204 -0.12984 -0.12768 RFO step: Lambda0=4.420456772D-06 Lambda=-1.48405781D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.04708051 RMS(Int)= 0.00139326 Iteration 2 RMS(Cart)= 0.00216733 RMS(Int)= 0.00038793 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00038793 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62745 -0.00003 0.00000 0.01195 0.01186 2.63931 R2 2.65384 -0.00035 0.00000 -0.00329 -0.00366 2.65018 R3 2.05345 0.00001 0.00000 -0.00055 -0.00055 2.05290 R4 2.86256 -0.00018 0.00000 0.00592 0.00632 2.86887 R5 2.05490 0.00002 0.00000 0.00086 0.00086 2.05576 R6 4.31272 0.00010 0.00000 -0.21236 -0.21247 4.10025 R7 2.62928 -0.00017 0.00000 -0.00577 -0.00604 2.62323 R8 2.86380 -0.00019 0.00000 -0.00665 -0.00639 2.85740 R9 2.05503 0.00001 0.00000 0.00025 0.00025 2.05528 R10 4.27357 0.00043 0.00000 0.17837 0.17821 4.45177 R11 2.05339 0.00002 0.00000 0.00027 0.00027 2.05366 R12 2.06946 0.00003 0.00000 0.00085 0.00085 2.07032 R13 2.07508 -0.00001 0.00000 -0.00171 -0.00171 2.07337 R14 2.94420 -0.00005 0.00000 -0.00113 -0.00028 2.94391 R15 2.06964 0.00001 0.00000 -0.00053 -0.00053 2.06912 R16 2.07458 0.00005 0.00000 0.00150 0.00150 2.07608 R17 2.04392 0.00004 0.00000 -0.00107 -0.00107 2.04285 R18 2.63204 0.00030 0.00000 0.00606 0.00573 2.63777 R19 2.79780 -0.00022 0.00000 -0.01470 -0.01465 2.78316 R20 2.04361 0.00009 0.00000 0.00297 0.00297 2.04657 R21 2.79555 -0.00026 0.00000 0.01047 0.01050 2.80604 R22 2.64656 0.00013 0.00000 -0.01506 -0.01518 2.63138 R23 2.27066 0.00026 0.00000 0.00107 0.00107 2.27173 R24 2.64327 0.00022 0.00000 0.01617 0.01607 2.65934 R25 2.27077 0.00024 0.00000 0.00062 0.00062 2.27139 A1 2.06920 0.00001 0.00000 -0.00603 -0.00566 2.06355 A2 2.09579 0.00005 0.00000 0.00096 0.00060 2.09639 A3 2.09069 -0.00006 0.00000 -0.00102 -0.00143 2.08926 A4 2.08857 0.00000 0.00000 -0.01215 -0.01351 2.07506 A5 2.07779 0.00000 0.00000 -0.00677 -0.00749 2.07030 A6 1.72217 0.00009 0.00000 0.03055 0.03106 1.75323 A7 2.03684 -0.00002 0.00000 -0.00642 -0.00645 2.03038 A8 1.64292 -0.00001 0.00000 0.04199 0.04160 1.68452 A9 1.72105 -0.00005 0.00000 -0.01278 -0.01248 1.70857 A10 2.08686 0.00003 0.00000 0.01145 0.01051 2.09738 A11 2.07661 -0.00002 0.00000 0.00441 0.00409 2.08070 A12 1.72836 0.00007 0.00000 -0.01863 -0.01813 1.71023 A13 2.03531 -0.00003 0.00000 0.00010 0.00055 2.03586 A14 1.64897 -0.00004 0.00000 -0.03900 -0.03936 1.60961 A15 1.71904 -0.00001 0.00000 0.02085 0.02097 1.74001 A16 2.06825 0.00004 0.00000 0.00201 0.00235 2.07061 A17 2.09069 -0.00006 0.00000 -0.00069 -0.00092 2.08977 A18 2.09596 0.00002 0.00000 0.00009 -0.00007 2.09589 A19 1.92900 0.00002 0.00000 -0.00165 -0.00174 1.92726 A20 1.86760 -0.00002 0.00000 0.00110 0.00108 1.86868 A21 1.96914 -0.00004 0.00000 -0.00143 -0.00125 1.96788 A22 1.84345 0.00002 0.00000 0.00417 0.00420 1.84765 A23 1.94064 0.00005 0.00000 -0.00145 -0.00147 1.93918 A24 1.90813 -0.00004 0.00000 -0.00024 -0.00034 1.90779 A25 1.96880 -0.00001 0.00000 -0.00176 -0.00174 1.96706 A26 1.92813 0.00005 0.00000 0.00214 0.00215 1.93028 A27 1.86834 -0.00005 0.00000 -0.00228 -0.00232 1.86602 A28 1.93975 0.00005 0.00000 0.00408 0.00410 1.94385 A29 1.90859 -0.00004 0.00000 -0.00091 -0.00095 1.90763 A30 1.84452 0.00000 0.00000 -0.00156 -0.00155 1.84297 A31 1.56142 0.00017 0.00000 0.01614 0.01666 1.57808 A32 1.87435 -0.00016 0.00000 -0.04154 -0.04255 1.83180 A33 1.71112 -0.00009 0.00000 -0.01799 -0.01773 1.69339 A34 2.21196 -0.00005 0.00000 0.00492 0.00423 2.21618 A35 2.09391 -0.00004 0.00000 0.01008 0.00984 2.10376 A36 1.87515 0.00011 0.00000 0.00475 0.00475 1.87991 A37 1.86602 -0.00003 0.00000 0.04049 0.03956 1.90558 A38 1.56439 0.00001 0.00000 -0.00997 -0.00925 1.55514 A39 1.70480 -0.00002 0.00000 0.01932 0.01949 1.72429 A40 2.21292 0.00004 0.00000 -0.01157 -0.01236 2.20057 A41 1.87697 0.00003 0.00000 -0.00626 -0.00630 1.87067 A42 2.09634 -0.00006 0.00000 -0.00423 -0.00465 2.09169 A43 1.87532 -0.00010 0.00000 0.00068 0.00061 1.87593 A44 2.28267 0.00011 0.00000 -0.00888 -0.00886 2.27381 A45 2.12517 -0.00001 0.00000 0.00814 0.00815 2.13332 A46 1.87596 -0.00018 0.00000 -0.00265 -0.00268 1.87327 A47 2.28035 0.00023 0.00000 0.01045 0.01043 2.29078 A48 2.12682 -0.00005 0.00000 -0.00768 -0.00770 2.11913 A49 1.90671 0.00015 0.00000 -0.00015 -0.00028 1.90643 D1 -0.61154 0.00001 0.00000 -0.04335 -0.04324 -0.65479 D2 2.96255 0.00006 0.00000 0.02311 0.02282 2.98536 D3 1.13087 0.00006 0.00000 0.02152 0.02092 1.15179 D4 2.78030 0.00002 0.00000 -0.01595 -0.01565 2.76465 D5 0.07120 0.00007 0.00000 0.05051 0.05042 0.12162 D6 -1.76047 0.00007 0.00000 0.04891 0.04852 -1.71195 D7 -0.00488 0.00002 0.00000 0.04245 0.04249 0.03761 D8 -2.89351 0.00000 0.00000 0.03624 0.03644 -2.85707 D9 2.88722 0.00003 0.00000 0.01543 0.01531 2.90252 D10 -0.00142 0.00001 0.00000 0.00922 0.00926 0.00784 D11 2.76612 0.00002 0.00000 0.03020 0.03005 2.79617 D12 -1.51813 0.00005 0.00000 0.03491 0.03473 -1.48340 D13 0.58113 -0.00003 0.00000 0.03448 0.03428 0.61541 D14 -0.79810 -0.00001 0.00000 -0.03478 -0.03473 -0.83282 D15 1.20083 0.00001 0.00000 -0.03008 -0.03005 1.17079 D16 -2.98309 -0.00007 0.00000 -0.03050 -0.03050 -3.01359 D17 0.97848 -0.00008 0.00000 -0.02821 -0.02815 0.95033 D18 2.97741 -0.00005 0.00000 -0.02351 -0.02347 2.95394 D19 -1.20651 -0.00013 0.00000 -0.02393 -0.02392 -1.23043 D20 -0.98037 0.00005 0.00000 -0.05655 -0.05810 -1.03846 D21 3.05811 0.00000 0.00000 -0.04982 -0.05065 3.00746 D22 0.95751 0.00006 0.00000 -0.04541 -0.04584 0.91167 D23 1.12911 0.00006 0.00000 -0.05439 -0.05509 1.07402 D24 -1.11560 0.00002 0.00000 -0.04767 -0.04764 -1.16324 D25 3.06698 0.00008 0.00000 -0.04325 -0.04283 3.02415 D26 -3.09784 0.00003 0.00000 -0.05425 -0.05512 3.13022 D27 0.94063 -0.00001 0.00000 -0.04753 -0.04767 0.89296 D28 -1.15997 0.00005 0.00000 -0.04311 -0.04286 -1.20283 D29 0.61872 -0.00004 0.00000 -0.02799 -0.02800 0.59072 D30 -2.77661 -0.00004 0.00000 -0.02188 -0.02205 -2.79867 D31 -2.96688 -0.00007 0.00000 0.01166 0.01190 -2.95497 D32 -0.07903 -0.00007 0.00000 0.01777 0.01785 -0.06117 D33 -1.13413 -0.00004 0.00000 0.02628 0.02681 -1.10733 D34 1.75372 -0.00004 0.00000 0.03239 0.03276 1.78647 D35 -0.58365 0.00005 0.00000 0.01960 0.01969 -0.56396 D36 -2.76654 -0.00004 0.00000 0.01388 0.01391 -2.75263 D37 1.51648 -0.00003 0.00000 0.01590 0.01593 1.53241 D38 2.99172 0.00008 0.00000 -0.02012 -0.02002 2.97170 D39 0.80884 -0.00001 0.00000 -0.02584 -0.02580 0.78304 D40 -1.19133 -0.00001 0.00000 -0.02383 -0.02378 -1.21511 D41 1.21450 0.00011 0.00000 -0.02317 -0.02317 1.19133 D42 -0.96838 0.00002 0.00000 -0.02889 -0.02895 -0.99734 D43 -2.96856 0.00003 0.00000 -0.02688 -0.02693 -2.99549 D44 -3.05160 -0.00004 0.00000 -0.05618 -0.05569 -3.10729 D45 0.98710 -0.00002 0.00000 -0.05793 -0.05657 0.93054 D46 -0.95346 -0.00006 0.00000 -0.04471 -0.04455 -0.99801 D47 1.12138 -0.00007 0.00000 -0.05544 -0.05535 1.06603 D48 -1.12310 -0.00005 0.00000 -0.05719 -0.05622 -1.17933 D49 -3.06367 -0.00009 0.00000 -0.04397 -0.04421 -3.10787 D50 -0.93423 -0.00004 0.00000 -0.05084 -0.05073 -0.98496 D51 3.10447 -0.00002 0.00000 -0.05259 -0.05161 3.05286 D52 1.16391 -0.00006 0.00000 -0.03937 -0.03959 1.12432 D53 0.00040 -0.00002 0.00000 -0.02456 -0.02463 -0.02423 D54 2.17695 0.00007 0.00000 -0.01989 -0.01989 2.15705 D55 -2.07650 0.00008 0.00000 -0.01996 -0.01997 -2.09647 D56 -2.17826 -0.00006 0.00000 -0.02014 -0.02022 -2.19848 D57 -0.00171 0.00003 0.00000 -0.01547 -0.01549 -0.01720 D58 2.02803 0.00004 0.00000 -0.01555 -0.01557 2.01246 D59 2.07625 -0.00010 0.00000 -0.02425 -0.02429 2.05196 D60 -2.03038 0.00000 0.00000 -0.01958 -0.01956 -2.04994 D61 -0.00064 0.00000 0.00000 -0.01965 -0.01964 -0.02028 D62 -0.00349 0.00000 0.00000 0.05993 0.05984 0.05635 D63 1.78816 0.00002 0.00000 0.07485 0.07415 1.86231 D64 -1.81932 0.00002 0.00000 0.02448 0.02420 -1.79512 D65 -1.79767 -0.00007 0.00000 0.07061 0.07108 -1.72658 D66 -0.00601 -0.00005 0.00000 0.08553 0.08539 0.07938 D67 2.66969 -0.00005 0.00000 0.03516 0.03544 2.70513 D68 1.82206 -0.00012 0.00000 0.02477 0.02502 1.84708 D69 -2.66947 -0.00010 0.00000 0.03969 0.03932 -2.63014 D70 0.00624 -0.00010 0.00000 -0.01069 -0.01062 -0.00439 D71 1.83833 -0.00006 0.00000 -0.05334 -0.05398 1.78435 D72 -1.29238 -0.00015 0.00000 -0.06655 -0.06712 -1.35950 D73 -2.80347 0.00009 0.00000 -0.04321 -0.04327 -2.84675 D74 0.34900 -0.00001 0.00000 -0.05643 -0.05641 0.29259 D75 -0.10159 0.00012 0.00000 -0.00260 -0.00246 -0.10404 D76 3.05089 0.00003 0.00000 -0.01582 -0.01560 3.03530 D77 -1.83785 0.00007 0.00000 -0.02802 -0.02734 -1.86519 D78 1.29654 0.00002 0.00000 -0.03773 -0.03712 1.25943 D79 0.09107 0.00004 0.00000 0.02162 0.02151 0.11258 D80 -3.05772 0.00000 0.00000 0.01190 0.01174 -3.04598 D81 2.80377 0.00008 0.00000 -0.02703 -0.02713 2.77664 D82 -0.34502 0.00003 0.00000 -0.03675 -0.03690 -0.38192 D83 -0.15720 0.00002 0.00000 -0.02333 -0.02316 -0.18035 D84 2.99080 0.00006 0.00000 -0.01459 -0.01426 2.97654 D85 0.16104 -0.00009 0.00000 0.01687 0.01673 0.17777 D86 -2.99027 0.00000 0.00000 0.02881 0.02844 -2.96183 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.242554 0.001800 NO RMS Displacement 0.047729 0.001200 NO Predicted change in Energy=-7.383680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993956 0.716060 1.453443 2 6 0 1.313502 1.350362 0.250856 3 6 0 1.381743 -1.376026 0.343240 4 6 0 1.008101 -0.685852 1.488240 5 1 0 0.499377 1.269294 2.246839 6 1 0 0.518041 -1.209744 2.304575 7 6 0 2.403359 0.757563 -0.624106 8 1 0 2.310123 1.124487 -1.652179 9 1 0 3.360484 1.144925 -0.253075 10 6 0 2.427621 -0.799589 -0.584242 11 1 0 2.329494 -1.226053 -1.587919 12 1 0 3.404898 -1.138137 -0.213748 13 1 0 1.230314 -2.452126 0.298884 14 1 0 1.162778 2.424869 0.172390 15 6 0 -0.378631 -0.669742 -1.053874 16 1 0 0.002130 -1.284296 -1.857594 17 6 0 -0.359181 0.724071 -0.981117 18 1 0 -0.018381 1.398582 -1.756861 19 6 0 -1.468459 1.131906 -0.082183 20 6 0 -1.484149 -1.147264 -0.205997 21 8 0 -2.012884 -0.027889 0.463199 22 8 0 -1.936366 -2.248337 -0.039076 23 8 0 -1.878969 2.226360 0.198542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396662 0.000000 3 C 2.399949 2.728806 0.000000 4 C 1.402415 2.402198 1.388155 0.000000 5 H 1.086349 2.157156 3.376385 2.157978 0.000000 6 H 2.158620 3.377079 2.149527 1.086749 2.479781 7 C 2.510846 1.518142 2.555712 2.914138 3.482720 8 H 3.397646 2.160050 3.331090 3.851601 4.301408 9 H 2.948998 2.118086 3.259786 3.452192 3.801444 10 C 2.916290 2.561433 1.512073 2.514589 4.001678 11 H 3.847772 3.324342 2.156410 3.391262 4.927622 12 H 3.468460 3.283659 2.111868 2.974216 4.504694 13 H 3.380277 3.803700 1.087607 2.140951 4.263539 14 H 2.142341 1.087860 3.811029 3.381120 2.465520 15 C 3.176646 2.940485 2.355776 2.895795 3.927527 16 H 3.993509 3.620315 2.599119 3.544675 4.859470 17 C 2.785341 2.169761 3.032350 3.155165 3.384388 18 H 3.434634 2.409806 3.750896 3.991142 4.039108 19 C 2.931648 2.810329 3.820257 3.450192 3.052146 20 C 3.516635 3.778055 2.927000 3.048712 3.973730 21 O 3.251942 3.606870 3.654498 3.257295 3.342979 22 O 4.427420 4.857605 3.452091 3.666597 4.850977 23 O 3.479868 3.310889 4.861108 4.298776 3.281467 6 7 8 9 10 6 H 0.000000 7 C 4.000237 0.000000 8 H 4.931136 1.095564 0.000000 9 H 4.490604 1.097179 1.749620 0.000000 10 C 3.487117 1.557852 2.203717 2.181981 0.000000 11 H 4.293384 2.206610 2.351499 2.909688 1.094929 12 H 3.831582 2.182923 2.896047 2.283832 1.098613 13 H 2.464476 3.539781 4.214831 4.216759 2.223586 14 H 4.262899 2.225613 2.517230 2.578602 3.545342 15 C 3.517784 3.156164 3.287344 4.232645 2.848240 16 H 4.194685 3.384758 3.342344 4.444563 2.781974 17 C 3.912152 2.785714 2.781338 3.813538 3.200831 18 H 4.856581 2.749339 2.346916 3.707080 3.491407 19 C 3.889232 3.927441 4.091775 4.831984 4.377463 20 C 3.211797 4.349241 4.652826 5.359740 3.945363 21 O 3.345598 4.615449 4.948857 5.546317 4.627174 22 O 3.549012 5.311394 5.657801 6.294175 4.630384 23 O 4.689120 4.601353 4.710391 5.368923 5.321263 11 12 13 14 15 11 H 0.000000 12 H 1.747160 0.000000 13 H 2.504292 2.591944 0.000000 14 H 4.217718 4.227436 4.879102 0.000000 15 C 2.815783 3.903883 2.756002 3.668281 0.000000 16 H 2.343660 3.781855 2.742747 4.384729 1.081028 17 C 3.376414 4.269071 3.775331 2.557274 1.395847 18 H 3.525588 4.531554 4.540185 2.484031 2.214032 19 C 4.717167 5.377733 4.502652 2.942783 2.319018 20 C 4.057067 4.889061 3.053829 4.462010 1.472783 21 O 4.949640 5.571649 4.052438 4.023111 2.320402 22 O 4.652047 5.458219 3.191176 5.611440 2.438916 23 O 5.729029 6.277665 5.618357 3.048330 3.493847 16 17 18 19 20 16 H 0.000000 17 C 2.220878 0.000000 18 H 2.684847 1.083000 0.000000 19 C 3.339573 1.484894 2.231230 0.000000 20 C 2.226112 2.316951 3.321895 2.282585 0.000000 21 O 3.320380 2.320825 3.307798 1.392467 1.407261 22 O 2.827393 3.494304 4.464243 3.412746 1.201967 23 O 4.482291 2.440947 2.823226 1.202146 3.420654 21 22 23 21 O 0.000000 22 O 2.277833 0.000000 23 O 2.273679 4.481369 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 -0.929913 -0.780373 1.412510 2 6 0 -1.275432 -1.362481 0.190858 3 6 0 -1.339693 1.357408 0.401705 4 6 0 -0.942287 0.618747 1.507789 5 1 0 -0.418976 -1.367093 2.170702 6 1 0 -0.434590 1.107172 2.335260 7 6 0 -2.383219 -0.732837 -0.634438 8 1 0 -2.312141 -1.055237 -1.679075 9 1 0 -3.332519 -1.135955 -0.260103 10 6 0 -2.405486 0.821161 -0.527213 11 1 0 -2.328417 1.290369 -1.513506 12 1 0 -3.374412 1.143302 -0.121804 13 1 0 -1.188453 2.434447 0.400403 14 1 0 -1.127199 -2.432597 0.063118 15 6 0 0.390047 0.712119 -1.061607 16 1 0 -0.007273 1.360566 -1.829901 17 6 0 0.371126 -0.683537 -1.048393 18 1 0 0.013408 -1.324159 -1.844967 19 6 0 1.498975 -1.129415 -0.191621 20 6 0 1.513699 1.152973 -0.217721 21 8 0 2.055727 0.005978 0.391368 22 8 0 1.970171 2.245940 -0.013318 23 8 0 1.914561 -2.234844 0.033031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2245185 0.8483203 0.6479836 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.7787150697 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.23D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.012918 0.000393 -0.000738 Ang= -1.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682985433 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000701495 -0.000319633 -0.000346438 2 6 0.001256849 0.000024716 0.000900954 3 6 -0.001384915 -0.000711384 -0.001765105 4 6 -0.000543202 0.000244723 0.000021488 5 1 0.000238160 0.000278225 0.000168901 6 1 0.000454533 -0.000034632 0.000236183 7 6 -0.000421350 0.000166194 -0.000236135 8 1 0.000064128 -0.000050838 0.000035953 9 1 0.000059127 0.000227933 0.000013842 10 6 0.000662574 0.000282277 0.000425320 11 1 0.000005099 0.000031692 0.000111456 12 1 0.000085104 0.000147567 -0.000173769 13 1 -0.000420781 0.000167877 -0.000110179 14 1 0.000392575 -0.000062148 0.000396462 15 6 0.000409981 -0.000091409 0.001112696 16 1 0.000063376 -0.000226927 0.000196608 17 6 0.001861992 0.000610717 -0.000359758 18 1 -0.001479883 -0.000524694 -0.000471778 19 6 -0.000430568 0.000873649 -0.000606864 20 6 0.000160524 -0.000903988 0.000303579 21 8 -0.000873337 -0.000114352 -0.000306216 22 8 0.000491516 0.000349128 0.000318192 23 8 0.000049992 -0.000364693 0.000134609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861992 RMS 0.000576885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001713491 RMS 0.000290991 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03207 0.00112 0.00241 0.00764 0.00980 Eigenvalues --- 0.01390 0.01525 0.01546 0.01652 0.02005 Eigenvalues --- 0.02086 0.02487 0.02612 0.02659 0.02974 Eigenvalues --- 0.03389 0.03858 0.03960 0.04046 0.04214 Eigenvalues --- 0.04414 0.04426 0.04628 0.04898 0.06469 Eigenvalues --- 0.07249 0.07732 0.07902 0.08864 0.08915 Eigenvalues --- 0.09161 0.10015 0.11034 0.11427 0.11931 Eigenvalues --- 0.14035 0.15244 0.17781 0.18443 0.24997 Eigenvalues --- 0.26692 0.27576 0.28393 0.28638 0.28857 Eigenvalues --- 0.29132 0.29425 0.29514 0.30006 0.30035 Eigenvalues --- 0.30874 0.30897 0.32503 0.33152 0.34521 Eigenvalues --- 0.35215 0.35673 0.37306 0.43351 0.44260 Eigenvalues --- 0.55020 0.81724 0.83186 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D30 D1 1 0.58547 0.54754 0.14198 -0.13991 0.13987 D67 D29 D13 D35 D69 1 0.13819 -0.13577 -0.13261 0.13111 -0.12383 RFO step: Lambda0=9.973320006D-06 Lambda=-7.22776191D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03544263 RMS(Int)= 0.00055129 Iteration 2 RMS(Cart)= 0.00077866 RMS(Int)= 0.00020353 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00020353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63931 -0.00010 0.00000 -0.00888 -0.00892 2.63039 R2 2.65018 0.00002 0.00000 0.00219 0.00199 2.65217 R3 2.05290 0.00016 0.00000 0.00051 0.00051 2.05341 R4 2.86887 -0.00028 0.00000 -0.00555 -0.00535 2.86352 R5 2.05576 -0.00014 0.00000 -0.00062 -0.00062 2.05514 R6 4.10025 0.00133 0.00000 0.16224 0.16217 4.26242 R7 2.62323 0.00043 0.00000 0.00513 0.00498 2.62822 R8 2.85740 0.00055 0.00000 0.00465 0.00480 2.86220 R9 2.05528 -0.00010 0.00000 -0.00025 -0.00025 2.05503 R10 4.45177 -0.00171 0.00000 -0.13613 -0.13620 4.31558 R11 2.05366 -0.00001 0.00000 -0.00017 -0.00017 2.05349 R12 2.07032 -0.00005 0.00000 -0.00067 -0.00067 2.06965 R13 2.07337 0.00014 0.00000 0.00144 0.00144 2.07481 R14 2.94391 0.00005 0.00000 -0.00043 0.00001 2.94393 R15 2.06912 -0.00011 0.00000 0.00028 0.00028 2.06940 R16 2.07608 -0.00003 0.00000 -0.00101 -0.00101 2.07507 R17 2.04285 0.00000 0.00000 0.00088 0.00088 2.04373 R18 2.63777 0.00040 0.00000 -0.00309 -0.00329 2.63448 R19 2.78316 0.00012 0.00000 0.01052 0.01055 2.79371 R20 2.04657 -0.00046 0.00000 -0.00214 -0.00214 2.04444 R21 2.80604 0.00035 0.00000 -0.00776 -0.00776 2.79828 R22 2.63138 0.00052 0.00000 0.01212 0.01208 2.64346 R23 2.27173 -0.00032 0.00000 -0.00077 -0.00077 2.27096 R24 2.65934 0.00022 0.00000 -0.01118 -0.01121 2.64813 R25 2.27139 -0.00046 0.00000 -0.00043 -0.00043 2.27096 A1 2.06355 0.00002 0.00000 0.00374 0.00395 2.06750 A2 2.09639 -0.00011 0.00000 -0.00013 -0.00034 2.09605 A3 2.08926 0.00015 0.00000 0.00166 0.00143 2.09069 A4 2.07506 0.00020 0.00000 0.01216 0.01138 2.08644 A5 2.07030 -0.00008 0.00000 0.00524 0.00489 2.07519 A6 1.75323 -0.00024 0.00000 -0.02433 -0.02399 1.72924 A7 2.03038 -0.00015 0.00000 0.00342 0.00347 2.03385 A8 1.68452 -0.00005 0.00000 -0.03149 -0.03167 1.65284 A9 1.70857 0.00036 0.00000 0.01322 0.01335 1.72192 A10 2.09738 -0.00030 0.00000 -0.00770 -0.00825 2.08913 A11 2.08070 0.00003 0.00000 -0.00375 -0.00391 2.07678 A12 1.71023 0.00002 0.00000 0.01396 0.01423 1.72446 A13 2.03586 0.00026 0.00000 0.00054 0.00078 2.03664 A14 1.60961 0.00028 0.00000 0.03018 0.03002 1.63962 A15 1.74001 -0.00028 0.00000 -0.01650 -0.01647 1.72355 A16 2.07061 0.00003 0.00000 -0.00182 -0.00164 2.06897 A17 2.08977 0.00000 0.00000 0.00091 0.00078 2.09056 A18 2.09589 0.00002 0.00000 0.00037 0.00029 2.09618 A19 1.92726 0.00009 0.00000 0.00172 0.00167 1.92893 A20 1.86868 -0.00015 0.00000 -0.00170 -0.00169 1.86699 A21 1.96788 0.00002 0.00000 0.00089 0.00095 1.96883 A22 1.84765 -0.00003 0.00000 -0.00295 -0.00294 1.84471 A23 1.93918 -0.00004 0.00000 0.00145 0.00147 1.94065 A24 1.90779 0.00010 0.00000 0.00018 0.00013 1.90792 A25 1.96706 0.00003 0.00000 0.00109 0.00109 1.96815 A26 1.93028 -0.00011 0.00000 -0.00132 -0.00130 1.92898 A27 1.86602 0.00023 0.00000 0.00191 0.00188 1.86791 A28 1.94385 0.00000 0.00000 -0.00298 -0.00296 1.94089 A29 1.90763 -0.00012 0.00000 0.00046 0.00043 1.90807 A30 1.84297 -0.00002 0.00000 0.00109 0.00109 1.84406 A31 1.57808 -0.00042 0.00000 -0.01188 -0.01164 1.56645 A32 1.83180 0.00052 0.00000 0.03375 0.03325 1.86505 A33 1.69339 -0.00026 0.00000 0.00983 0.00995 1.70334 A34 2.21618 0.00001 0.00000 -0.00327 -0.00364 2.21254 A35 2.10376 -0.00011 0.00000 -0.00711 -0.00723 2.09652 A36 1.87991 0.00016 0.00000 -0.00269 -0.00270 1.87721 A37 1.90558 -0.00051 0.00000 -0.03065 -0.03110 1.87448 A38 1.55514 0.00071 0.00000 0.01230 0.01263 1.56777 A39 1.72429 0.00036 0.00000 -0.01142 -0.01136 1.71293 A40 2.20057 -0.00002 0.00000 0.00823 0.00792 2.20849 A41 1.87067 -0.00010 0.00000 0.00441 0.00442 1.87509 A42 2.09169 -0.00018 0.00000 0.00171 0.00158 2.09327 A43 1.87593 -0.00006 0.00000 -0.00051 -0.00059 1.87535 A44 2.27381 0.00025 0.00000 0.00740 0.00742 2.28124 A45 2.13332 -0.00019 0.00000 -0.00677 -0.00675 2.12657 A46 1.87327 -0.00002 0.00000 0.00151 0.00147 1.87475 A47 2.29078 0.00002 0.00000 -0.00673 -0.00672 2.28406 A48 2.11913 0.00000 0.00000 0.00523 0.00524 2.12436 A49 1.90643 0.00006 0.00000 0.00104 0.00096 1.90739 D1 -0.65479 0.00003 0.00000 0.03293 0.03300 -0.62179 D2 2.98536 0.00014 0.00000 -0.01289 -0.01305 2.97231 D3 1.15179 -0.00011 0.00000 -0.01541 -0.01573 1.13606 D4 2.76465 -0.00021 0.00000 0.01160 0.01178 2.77644 D5 0.12162 -0.00009 0.00000 -0.03422 -0.03427 0.08735 D6 -1.71195 -0.00035 0.00000 -0.03674 -0.03695 -1.74890 D7 0.03761 -0.00014 0.00000 -0.03087 -0.03084 0.00677 D8 -2.85707 -0.00033 0.00000 -0.02849 -0.02838 -2.88545 D9 2.90252 0.00006 0.00000 -0.00993 -0.00998 2.89254 D10 0.00784 -0.00014 0.00000 -0.00754 -0.00752 0.00032 D11 2.79617 -0.00005 0.00000 -0.02542 -0.02550 2.77068 D12 -1.48340 -0.00013 0.00000 -0.02897 -0.02906 -1.51246 D13 0.61541 -0.00009 0.00000 -0.02933 -0.02945 0.58596 D14 -0.83282 -0.00015 0.00000 0.01981 0.01982 -0.81301 D15 1.17079 -0.00023 0.00000 0.01626 0.01626 1.18705 D16 -3.01359 -0.00019 0.00000 0.01590 0.01587 -2.99772 D17 0.95033 0.00020 0.00000 0.01890 0.01893 0.96926 D18 2.95394 0.00013 0.00000 0.01535 0.01537 2.96931 D19 -1.23043 0.00016 0.00000 0.01499 0.01498 -1.21546 D20 -1.03846 0.00009 0.00000 0.04107 0.04019 -0.99828 D21 3.00746 -0.00006 0.00000 0.03459 0.03414 3.04161 D22 0.91167 -0.00002 0.00000 0.03159 0.03129 0.94296 D23 1.07402 0.00023 0.00000 0.03889 0.03854 1.11256 D24 -1.16324 0.00008 0.00000 0.03242 0.03250 -1.13074 D25 3.02415 0.00012 0.00000 0.02941 0.02965 3.05380 D26 3.13022 0.00014 0.00000 0.03825 0.03776 -3.11520 D27 0.89296 -0.00001 0.00000 0.03178 0.03172 0.92468 D28 -1.20283 0.00002 0.00000 0.02877 0.02887 -1.17396 D29 0.59072 0.00004 0.00000 0.02125 0.02125 0.61197 D30 -2.79867 0.00023 0.00000 0.01893 0.01885 -2.77982 D31 -2.95497 0.00006 0.00000 -0.00899 -0.00885 -2.96383 D32 -0.06117 0.00026 0.00000 -0.01131 -0.01125 -0.07243 D33 -1.10733 -0.00024 0.00000 -0.02103 -0.02077 -1.12809 D34 1.78647 -0.00004 0.00000 -0.02335 -0.02317 1.76331 D35 -0.56396 -0.00010 0.00000 -0.01825 -0.01819 -0.58216 D36 -2.75263 -0.00004 0.00000 -0.01410 -0.01410 -2.76672 D37 1.53241 -0.00008 0.00000 -0.01577 -0.01576 1.51664 D38 2.97170 -0.00008 0.00000 0.01215 0.01223 2.98393 D39 0.78304 -0.00002 0.00000 0.01629 0.01632 0.79936 D40 -1.21511 -0.00007 0.00000 0.01462 0.01466 -1.20046 D41 1.19133 0.00005 0.00000 0.01496 0.01497 1.20629 D42 -0.99734 0.00011 0.00000 0.01910 0.01906 -0.97827 D43 -2.99549 0.00006 0.00000 0.01743 0.01740 -2.97809 D44 -3.10729 0.00008 0.00000 0.03784 0.03812 -3.06917 D45 0.93054 0.00009 0.00000 0.03792 0.03862 0.96915 D46 -0.99801 -0.00012 0.00000 0.02971 0.02983 -0.96818 D47 1.06603 0.00032 0.00000 0.03824 0.03827 1.10430 D48 -1.17933 0.00034 0.00000 0.03831 0.03877 -1.14056 D49 -3.10787 0.00013 0.00000 0.03010 0.02998 -3.07789 D50 -0.98496 0.00004 0.00000 0.03345 0.03352 -0.95144 D51 3.05286 0.00005 0.00000 0.03353 0.03402 3.08688 D52 1.12432 -0.00015 0.00000 0.02531 0.02523 1.14955 D53 -0.02423 0.00022 0.00000 0.02353 0.02348 -0.00076 D54 2.15705 0.00010 0.00000 0.02028 0.02027 2.17732 D55 -2.09647 0.00000 0.00000 0.02015 0.02014 -2.07633 D56 -2.19848 0.00011 0.00000 0.01945 0.01939 -2.17909 D57 -0.01720 -0.00001 0.00000 0.01619 0.01619 -0.00101 D58 2.01246 -0.00011 0.00000 0.01607 0.01606 2.02852 D59 2.05196 0.00011 0.00000 0.02209 0.02204 2.07400 D60 -2.04994 -0.00001 0.00000 0.01883 0.01884 -2.03110 D61 -0.02028 -0.00011 0.00000 0.01871 0.01871 -0.00157 D62 0.05635 -0.00015 0.00000 -0.04097 -0.04099 0.01535 D63 1.86231 0.00036 0.00000 -0.04555 -0.04588 1.81643 D64 -1.79512 -0.00030 0.00000 -0.01700 -0.01715 -1.81227 D65 -1.72658 -0.00003 0.00000 -0.05173 -0.05148 -1.77806 D66 0.07938 0.00048 0.00000 -0.05631 -0.05636 0.02302 D67 2.70513 -0.00018 0.00000 -0.02776 -0.02763 2.67750 D68 1.84708 -0.00018 0.00000 -0.01798 -0.01783 1.82925 D69 -2.63014 0.00034 0.00000 -0.02256 -0.02271 -2.65285 D70 -0.00439 -0.00032 0.00000 0.00599 0.00602 0.00163 D71 1.78435 0.00089 0.00000 0.04464 0.04433 1.82867 D72 -1.35950 0.00065 0.00000 0.05322 0.05294 -1.30656 D73 -2.84675 0.00023 0.00000 0.03539 0.03537 -2.81137 D74 0.29259 -0.00002 0.00000 0.04397 0.04399 0.33658 D75 -0.10404 0.00039 0.00000 0.00526 0.00534 -0.09870 D76 3.03530 0.00015 0.00000 0.01385 0.01396 3.04926 D77 -1.86519 0.00057 0.00000 0.02029 0.02063 -1.84457 D78 1.25943 0.00047 0.00000 0.02832 0.02863 1.28806 D79 0.11258 0.00013 0.00000 -0.01638 -0.01641 0.09617 D80 -3.04598 0.00003 0.00000 -0.00835 -0.00841 -3.05439 D81 2.77664 -0.00043 0.00000 0.01227 0.01222 2.78886 D82 -0.38192 -0.00053 0.00000 0.02030 0.02022 -0.36170 D83 -0.18035 0.00011 0.00000 0.01974 0.01983 -0.16053 D84 2.97654 0.00020 0.00000 0.01233 0.01253 2.98907 D85 0.17777 -0.00031 0.00000 -0.01618 -0.01624 0.16153 D86 -2.96183 -0.00009 0.00000 -0.02372 -0.02389 -2.98572 Item Value Threshold Converged? Maximum Force 0.001713 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.180438 0.001800 NO RMS Displacement 0.035454 0.001200 NO Predicted change in Energy=-3.974951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999176 0.705399 1.466524 2 6 0 1.348101 1.364266 0.291089 3 6 0 1.354660 -1.367022 0.305456 4 6 0 0.998766 -0.698059 1.471703 5 1 0 0.510605 1.248334 2.271047 6 1 0 0.509565 -1.234649 2.280148 7 6 0 2.416687 0.774627 -0.607027 8 1 0 2.320445 1.165209 -1.625688 9 1 0 3.383541 1.141672 -0.238324 10 6 0 2.419933 -0.783210 -0.599202 11 1 0 2.324333 -1.184607 -1.613569 12 1 0 3.388959 -1.142701 -0.228345 13 1 0 1.198010 -2.441477 0.245418 14 1 0 1.198896 2.439617 0.227179 15 6 0 -0.371703 -0.689180 -1.027024 16 1 0 -0.004473 -1.327195 -1.819308 17 6 0 -0.371917 0.704829 -1.010568 18 1 0 -0.021868 1.358314 -1.798517 19 6 0 -1.480127 1.137957 -0.129089 20 6 0 -1.478650 -1.145551 -0.159869 21 8 0 -2.026548 -0.010690 0.453007 22 8 0 -1.904761 -2.248201 0.056408 23 8 0 -1.902728 2.235739 0.116788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391942 0.000000 3 C 2.401953 2.731334 0.000000 4 C 1.403468 2.401888 1.390793 0.000000 5 H 1.086617 2.152922 3.378767 2.160023 0.000000 6 H 2.159974 3.378440 2.152003 1.086660 2.483000 7 C 2.512716 1.515309 2.558747 2.915548 3.484373 8 H 3.393957 2.158497 3.327799 3.848692 4.297321 9 H 2.963450 2.114910 3.271942 3.463518 3.816030 10 C 2.915773 2.559901 1.514612 2.513089 4.001379 11 H 3.849043 3.328288 2.157822 3.393045 4.929407 12 H 3.463974 3.274110 2.115097 2.966630 4.499882 13 H 3.381341 3.808975 1.087473 2.140790 4.265021 14 H 2.140881 1.087532 3.810629 3.381405 2.463796 15 C 3.168903 2.985262 2.283704 2.849895 3.925519 16 H 3.991922 3.677933 2.522589 3.497578 4.861035 17 C 2.831234 2.255578 3.000927 3.163628 3.441401 18 H 3.482718 2.498661 3.707964 3.995586 4.105724 19 C 2.979938 2.868211 3.807856 3.475399 3.120231 20 C 3.494395 3.806976 2.879797 2.999978 3.949326 21 O 3.270322 3.647599 3.646091 3.265386 3.365643 22 O 4.375504 4.866837 3.385606 3.582802 4.792116 23 O 3.547503 3.370124 4.860666 4.342999 3.382303 6 7 8 9 10 6 H 0.000000 7 C 4.001260 0.000000 8 H 4.928910 1.095211 0.000000 9 H 4.499927 1.097940 1.748001 0.000000 10 C 3.484819 1.557859 2.204519 2.182646 0.000000 11 H 4.296151 2.204598 2.349850 2.902550 1.095079 12 H 3.819935 2.182855 2.901850 2.284401 1.098080 13 H 2.463842 3.543326 4.215338 4.224869 2.226282 14 H 4.264983 2.225108 2.512987 2.583414 3.544072 15 C 3.465769 3.177144 3.323374 4.251580 2.825793 16 H 4.132595 3.427724 3.413913 4.480341 2.768090 17 C 3.920128 2.818515 2.799845 3.858842 3.190284 18 H 4.862241 2.776129 2.356605 3.752059 3.462207 19 C 3.923334 3.942789 4.084714 4.864896 4.372911 20 C 3.148749 4.365854 4.682025 5.373868 3.939957 21 O 3.356842 4.634947 4.959844 5.574490 4.634127 22 O 3.435299 5.315312 5.686226 6.288422 4.612917 23 O 4.747934 4.616937 4.692275 5.409966 5.320912 11 12 13 14 15 11 H 0.000000 12 H 1.747578 0.000000 13 H 2.510808 2.590662 0.000000 14 H 4.217814 4.223373 4.881128 0.000000 15 C 2.803229 3.871195 2.674631 3.718760 0.000000 16 H 2.342220 3.752410 2.636415 4.452536 1.081497 17 C 3.347139 4.262562 3.733821 2.647444 1.394107 18 H 3.464868 4.511570 4.483769 2.600563 2.215811 19 C 4.698073 5.377662 4.486091 2.999734 2.318042 20 C 4.071541 4.868092 3.001365 4.491379 1.478365 21 O 4.957719 5.574353 4.043463 4.056906 2.321498 22 O 4.669613 5.415412 3.114525 5.624720 2.440213 23 O 5.706220 6.287681 5.613152 3.110277 3.493923 16 17 18 19 20 16 H 0.000000 17 C 2.217701 0.000000 18 H 2.685646 1.081869 0.000000 19 C 3.333372 1.480788 2.227570 0.000000 20 C 2.227091 2.317856 3.328171 2.283715 0.000000 21 O 3.314422 2.322031 3.310933 1.398857 1.401327 22 O 2.824475 3.494058 4.471352 3.417717 1.201742 23 O 4.477314 2.440902 2.824164 1.201738 3.418992 21 22 23 21 O 0.000000 22 O 2.275649 0.000000 23 O 2.274823 4.484347 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 -0.935278 -0.722519 1.449864 2 6 0 -1.310787 -1.366985 0.274637 3 6 0 -1.312684 1.363950 0.321329 4 6 0 -0.932521 0.680778 1.471571 5 1 0 -0.430152 -1.275574 2.237084 6 1 0 -0.424962 1.207124 2.275420 7 6 0 -2.397754 -0.765349 -0.592945 8 1 0 -2.324359 -1.143995 -1.617995 9 1 0 -3.356926 -1.135435 -0.207592 10 6 0 -2.398350 0.792289 -0.566694 11 1 0 -2.324242 1.205517 -1.578104 12 1 0 -3.358489 1.148666 -0.170578 13 1 0 -1.155669 2.438829 0.270554 14 1 0 -1.164722 -2.441703 0.194820 15 6 0 0.383146 0.699597 -1.056387 16 1 0 -0.000250 1.347418 -1.832898 17 6 0 0.381499 -0.694509 -1.056368 18 1 0 0.013320 -1.338170 -1.844140 19 6 0 1.507967 -1.139500 -0.204437 20 6 0 1.509455 1.144212 -0.208266 21 8 0 2.068774 0.001458 0.379097 22 8 0 1.941933 2.243660 0.011644 23 8 0 1.934080 -2.240675 0.019210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240317 0.8473264 0.6465125 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2841224213 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.009548 -0.000324 -0.000178 Ang= 1.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683383312 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039359 -0.000151594 -0.000170531 2 6 0.000186057 0.000048189 0.000278407 3 6 -0.000175205 0.000124182 0.000001646 4 6 0.000068943 0.000006168 -0.000111855 5 1 0.000042229 0.000016734 0.000028632 6 1 -0.000014555 0.000000778 0.000000230 7 6 -0.000045790 0.000063032 -0.000011829 8 1 -0.000020644 -0.000004211 0.000001260 9 1 0.000001670 0.000011334 -0.000024275 10 6 -0.000018185 -0.000035931 0.000027304 11 1 0.000039183 -0.000013473 -0.000003799 12 1 -0.000006408 0.000002870 0.000031249 13 1 -0.000004918 0.000005043 -0.000056619 14 1 -0.000110381 -0.000011719 -0.000013921 15 6 -0.000103749 0.000113321 0.000217019 16 1 -0.000075254 -0.000000517 -0.000042270 17 6 0.000010314 -0.000121960 -0.000199393 18 1 0.000120663 0.000015923 0.000104454 19 6 -0.000043163 -0.000087155 -0.000190479 20 6 0.000069786 0.000013158 0.000115043 21 8 -0.000017512 -0.000007116 -0.000011893 22 8 0.000091055 0.000016954 0.000034515 23 8 0.000045223 -0.000004009 -0.000002896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278407 RMS 0.000084940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148317 RMS 0.000039645 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 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03135 0.00109 0.00214 0.00826 0.00998 Eigenvalues --- 0.01390 0.01532 0.01595 0.01648 0.02015 Eigenvalues --- 0.02078 0.02484 0.02597 0.02666 0.02942 Eigenvalues --- 0.03389 0.03856 0.03963 0.04044 0.04199 Eigenvalues --- 0.04400 0.04422 0.04622 0.04897 0.06470 Eigenvalues --- 0.07243 0.07734 0.07903 0.08872 0.08916 Eigenvalues --- 0.09177 0.10088 0.11034 0.11455 0.11944 Eigenvalues --- 0.14047 0.15250 0.17786 0.18453 0.25034 Eigenvalues --- 0.26738 0.27576 0.28394 0.28638 0.28858 Eigenvalues --- 0.29132 0.29426 0.29527 0.30006 0.30035 Eigenvalues --- 0.30877 0.30898 0.32508 0.33154 0.34521 Eigenvalues --- 0.35219 0.35703 0.37312 0.43356 0.44276 Eigenvalues --- 0.55057 0.81729 0.83188 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D4 D67 1 0.58812 0.54856 0.14294 0.14119 0.13906 D29 D30 D13 D35 D73 1 -0.13696 -0.13669 -0.13540 0.13224 -0.11877 RFO step: Lambda0=7.467327624D-10 Lambda=-4.18842773D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01663820 RMS(Int)= 0.00011594 Iteration 2 RMS(Cart)= 0.00017011 RMS(Int)= 0.00003940 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63039 -0.00010 0.00000 -0.00197 -0.00197 2.62842 R2 2.65217 -0.00009 0.00000 0.00058 0.00056 2.65273 R3 2.05341 0.00001 0.00000 0.00007 0.00007 2.05347 R4 2.86352 -0.00005 0.00000 -0.00052 -0.00050 2.86302 R5 2.05514 0.00000 0.00000 -0.00010 -0.00010 2.05504 R6 4.26242 0.00005 0.00000 0.03087 0.03086 4.29328 R7 2.62822 -0.00015 0.00000 0.00029 0.00027 2.62849 R8 2.86220 -0.00002 0.00000 0.00059 0.00061 2.86282 R9 2.05503 0.00000 0.00000 -0.00001 -0.00001 2.05501 R10 4.31558 -0.00014 0.00000 -0.03321 -0.03321 4.28236 R11 2.05349 0.00001 0.00000 0.00001 0.00001 2.05350 R12 2.06965 0.00000 0.00000 -0.00010 -0.00010 2.06955 R13 2.07481 0.00000 0.00000 -0.00006 -0.00006 2.07475 R14 2.94393 0.00003 0.00000 0.00060 0.00066 2.94459 R15 2.06940 0.00001 0.00000 0.00021 0.00021 2.06961 R16 2.07507 0.00000 0.00000 -0.00010 -0.00010 2.07497 R17 2.04373 0.00001 0.00000 0.00026 0.00026 2.04399 R18 2.63448 -0.00013 0.00000 -0.00176 -0.00180 2.63268 R19 2.79371 -0.00005 0.00000 0.00348 0.00347 2.79718 R20 2.04444 -0.00003 0.00000 -0.00072 -0.00072 2.04371 R21 2.79828 -0.00010 0.00000 -0.00347 -0.00347 2.79482 R22 2.64346 0.00000 0.00000 0.00221 0.00221 2.64567 R23 2.27096 -0.00002 0.00000 -0.00001 -0.00001 2.27095 R24 2.64813 -0.00006 0.00000 -0.00336 -0.00336 2.64477 R25 2.27096 -0.00004 0.00000 -0.00021 -0.00021 2.27075 A1 2.06750 0.00002 0.00000 0.00110 0.00112 2.06862 A2 2.09605 -0.00001 0.00000 0.00018 0.00017 2.09622 A3 2.09069 -0.00001 0.00000 -0.00025 -0.00027 2.09042 A4 2.08644 0.00000 0.00000 0.00083 0.00080 2.08724 A5 2.07519 0.00002 0.00000 0.00241 0.00236 2.07755 A6 1.72924 -0.00003 0.00000 -0.00160 -0.00161 1.72763 A7 2.03385 0.00001 0.00000 0.00295 0.00292 2.03677 A8 1.65284 -0.00002 0.00000 -0.00893 -0.00899 1.64386 A9 1.72192 0.00000 0.00000 -0.00362 -0.00356 1.71836 A10 2.08913 -0.00001 0.00000 -0.00206 -0.00208 2.08705 A11 2.07678 0.00001 0.00000 0.00009 0.00006 2.07684 A12 1.72446 0.00000 0.00000 0.00194 0.00195 1.72641 A13 2.03664 -0.00001 0.00000 -0.00124 -0.00122 2.03542 A14 1.63962 0.00003 0.00000 0.00968 0.00962 1.64924 A15 1.72355 -0.00003 0.00000 -0.00405 -0.00400 1.71955 A16 2.06897 0.00002 0.00000 -0.00080 -0.00079 2.06818 A17 2.09056 -0.00001 0.00000 -0.00019 -0.00020 2.09035 A18 2.09618 -0.00001 0.00000 -0.00016 -0.00017 2.09601 A19 1.92893 0.00002 0.00000 -0.00015 -0.00015 1.92878 A20 1.86699 0.00000 0.00000 0.00145 0.00145 1.86843 A21 1.96883 -0.00003 0.00000 -0.00077 -0.00077 1.96806 A22 1.84471 -0.00001 0.00000 -0.00036 -0.00036 1.84435 A23 1.94065 0.00000 0.00000 -0.00039 -0.00040 1.94024 A24 1.90792 0.00002 0.00000 0.00034 0.00035 1.90828 A25 1.96815 -0.00001 0.00000 0.00069 0.00069 1.96884 A26 1.92898 0.00001 0.00000 0.00030 0.00030 1.92928 A27 1.86791 0.00000 0.00000 -0.00073 -0.00072 1.86718 A28 1.94089 0.00000 0.00000 -0.00003 -0.00004 1.94085 A29 1.90807 0.00001 0.00000 -0.00032 -0.00030 1.90776 A30 1.84406 0.00000 0.00000 0.00000 0.00000 1.84406 A31 1.56645 0.00000 0.00000 -0.00070 -0.00064 1.56581 A32 1.86505 0.00001 0.00000 0.00539 0.00524 1.87029 A33 1.70334 -0.00007 0.00000 0.00587 0.00594 1.70928 A34 2.21254 -0.00002 0.00000 -0.00151 -0.00154 2.21100 A35 2.09652 -0.00001 0.00000 -0.00164 -0.00166 2.09486 A36 1.87721 0.00006 0.00000 -0.00155 -0.00153 1.87568 A37 1.87448 0.00000 0.00000 -0.00430 -0.00444 1.87003 A38 1.56777 -0.00001 0.00000 -0.00796 -0.00786 1.55991 A39 1.71293 0.00000 0.00000 -0.00827 -0.00821 1.70472 A40 2.20849 0.00006 0.00000 0.00576 0.00566 2.21415 A41 1.87509 -0.00004 0.00000 0.00157 0.00155 1.87664 A42 2.09327 -0.00001 0.00000 0.00269 0.00257 2.09584 A43 1.87535 0.00006 0.00000 0.00001 0.00000 1.87535 A44 2.28124 -0.00006 0.00000 0.00085 0.00085 2.28209 A45 2.12657 0.00001 0.00000 -0.00087 -0.00086 2.12570 A46 1.87475 -0.00001 0.00000 0.00075 0.00073 1.87548 A47 2.28406 -0.00003 0.00000 -0.00241 -0.00240 2.28166 A48 2.12436 0.00004 0.00000 0.00165 0.00166 2.12602 A49 1.90739 -0.00006 0.00000 -0.00051 -0.00051 1.90688 D1 -0.62179 0.00000 0.00000 0.00511 0.00510 -0.61669 D2 2.97231 -0.00005 0.00000 -0.01071 -0.01074 2.96157 D3 1.13606 -0.00004 0.00000 -0.00619 -0.00627 1.12979 D4 2.77644 0.00000 0.00000 0.00065 0.00067 2.77710 D5 0.08735 -0.00006 0.00000 -0.01516 -0.01517 0.07218 D6 -1.74890 -0.00004 0.00000 -0.01065 -0.01070 -1.75960 D7 0.00677 -0.00002 0.00000 -0.00907 -0.00907 -0.00230 D8 -2.88545 0.00000 0.00000 -0.00396 -0.00393 -2.88939 D9 2.89254 -0.00001 0.00000 -0.00456 -0.00459 2.88795 D10 0.00032 0.00000 0.00000 0.00055 0.00054 0.00086 D11 2.77068 -0.00003 0.00000 -0.00129 -0.00131 2.76937 D12 -1.51246 -0.00003 0.00000 -0.00100 -0.00101 -1.51347 D13 0.58596 -0.00003 0.00000 -0.00007 -0.00008 0.58589 D14 -0.81301 0.00002 0.00000 0.01404 0.01404 -0.79896 D15 1.18705 0.00002 0.00000 0.01433 0.01434 1.20139 D16 -2.99772 0.00003 0.00000 0.01525 0.01528 -2.98244 D17 0.96926 0.00001 0.00000 0.00577 0.00580 0.97506 D18 2.96931 0.00001 0.00000 0.00607 0.00610 2.97541 D19 -1.21546 0.00002 0.00000 0.00699 0.00703 -1.20842 D20 -0.99828 0.00008 0.00000 0.02529 0.02523 -0.97305 D21 3.04161 0.00002 0.00000 0.02332 0.02330 3.06491 D22 0.94296 0.00003 0.00000 0.02256 0.02253 0.96549 D23 1.11256 0.00007 0.00000 0.02374 0.02367 1.13623 D24 -1.13074 0.00001 0.00000 0.02177 0.02174 -1.10900 D25 3.05380 0.00002 0.00000 0.02101 0.02098 3.07477 D26 -3.11520 0.00007 0.00000 0.02421 0.02418 -3.09102 D27 0.92468 0.00001 0.00000 0.02224 0.02225 0.94693 D28 -1.17396 0.00002 0.00000 0.02148 0.02148 -1.15248 D29 0.61197 0.00002 0.00000 0.00696 0.00696 0.61893 D30 -2.77982 0.00001 0.00000 0.00183 0.00181 -2.77802 D31 -2.96383 0.00001 0.00000 -0.00153 -0.00150 -2.96533 D32 -0.07243 0.00000 0.00000 -0.00666 -0.00666 -0.07909 D33 -1.12809 -0.00001 0.00000 -0.00510 -0.00502 -1.13311 D34 1.76331 -0.00003 0.00000 -0.01023 -0.01018 1.75313 D35 -0.58216 -0.00002 0.00000 -0.00167 -0.00168 -0.58383 D36 -2.76672 -0.00002 0.00000 -0.00239 -0.00237 -2.76910 D37 1.51664 -0.00002 0.00000 -0.00213 -0.00212 1.51452 D38 2.98393 -0.00001 0.00000 0.00630 0.00628 2.99021 D39 0.79936 -0.00001 0.00000 0.00559 0.00558 0.80494 D40 -1.20046 -0.00001 0.00000 0.00584 0.00584 -1.19462 D41 1.20629 0.00001 0.00000 0.00599 0.00595 1.21224 D42 -0.97827 0.00001 0.00000 0.00528 0.00525 -0.97302 D43 -2.97809 0.00001 0.00000 0.00553 0.00550 -2.97259 D44 -3.06917 0.00001 0.00000 0.02363 0.02365 -3.04552 D45 0.96915 0.00003 0.00000 0.02424 0.02431 0.99346 D46 -0.96818 -0.00001 0.00000 0.02230 0.02232 -0.94586 D47 1.10430 0.00001 0.00000 0.02326 0.02327 1.12757 D48 -1.14056 0.00003 0.00000 0.02387 0.02392 -1.11663 D49 -3.07789 -0.00001 0.00000 0.02193 0.02193 -3.05595 D50 -0.95144 0.00002 0.00000 0.02314 0.02315 -0.92830 D51 3.08688 0.00004 0.00000 0.02375 0.02380 3.11068 D52 1.14955 0.00000 0.00000 0.02181 0.02181 1.17136 D53 -0.00076 0.00002 0.00000 -0.00117 -0.00117 -0.00193 D54 2.17732 0.00002 0.00000 -0.00027 -0.00028 2.17704 D55 -2.07633 0.00002 0.00000 -0.00049 -0.00049 -2.07683 D56 -2.17909 0.00002 0.00000 -0.00008 -0.00007 -2.17916 D57 -0.00101 0.00002 0.00000 0.00082 0.00082 -0.00019 D58 2.02852 0.00002 0.00000 0.00061 0.00061 2.02912 D59 2.07400 0.00001 0.00000 0.00039 0.00039 2.07440 D60 -2.03110 0.00001 0.00000 0.00129 0.00128 -2.02982 D61 -0.00157 0.00001 0.00000 0.00107 0.00107 -0.00050 D62 0.01535 -0.00005 0.00000 -0.02622 -0.02623 -0.01087 D63 1.81643 -0.00003 0.00000 -0.03762 -0.03770 1.77873 D64 -1.81227 -0.00003 0.00000 -0.01580 -0.01583 -1.82810 D65 -1.77806 -0.00004 0.00000 -0.02906 -0.02900 -1.80706 D66 0.02302 -0.00003 0.00000 -0.04046 -0.04048 -0.01746 D67 2.67750 -0.00003 0.00000 -0.01865 -0.01861 2.65889 D68 1.82925 -0.00010 0.00000 -0.01809 -0.01806 1.81119 D69 -2.65285 -0.00009 0.00000 -0.02949 -0.02954 -2.68239 D70 0.00163 -0.00008 0.00000 -0.00767 -0.00767 -0.00603 D71 1.82867 0.00007 0.00000 0.01480 0.01469 1.84336 D72 -1.30656 0.00006 0.00000 0.01735 0.01726 -1.28930 D73 -2.81137 0.00003 0.00000 0.01716 0.01715 -2.79422 D74 0.33658 0.00001 0.00000 0.01972 0.01973 0.35631 D75 -0.09870 0.00007 0.00000 0.00710 0.00711 -0.09159 D76 3.04926 0.00005 0.00000 0.00965 0.00968 3.05894 D77 -1.84457 0.00008 0.00000 0.01291 0.01301 -1.83155 D78 1.28806 0.00000 0.00000 0.01219 0.01228 1.30034 D79 0.09617 0.00006 0.00000 0.00543 0.00541 0.10159 D80 -3.05439 -0.00001 0.00000 0.00471 0.00468 -3.04970 D81 2.78886 0.00009 0.00000 0.02658 0.02657 2.81543 D82 -0.36170 0.00001 0.00000 0.02586 0.02584 -0.33586 D83 -0.16053 -0.00001 0.00000 -0.00092 -0.00088 -0.16141 D84 2.98907 0.00005 0.00000 -0.00029 -0.00024 2.98883 D85 0.16153 -0.00004 0.00000 -0.00379 -0.00382 0.15771 D86 -2.98572 -0.00003 0.00000 -0.00608 -0.00613 -2.99185 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.092502 0.001800 NO RMS Displacement 0.016645 0.001200 NO Predicted change in Energy=-2.146490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996916 0.694949 1.471008 2 6 0 1.348609 1.364659 0.303790 3 6 0 1.352202 -1.366899 0.291585 4 6 0 1.000097 -0.708801 1.465312 5 1 0 0.507083 1.230141 2.279985 6 1 0 0.511988 -1.252700 2.269528 7 6 0 2.417654 0.783644 -0.598939 8 1 0 2.322270 1.184225 -1.613735 9 1 0 3.385011 1.145792 -0.226817 10 6 0 2.418470 -0.774544 -0.606869 11 1 0 2.323325 -1.165510 -1.625461 12 1 0 3.386672 -1.138950 -0.238824 13 1 0 1.199574 -2.441454 0.223627 14 1 0 1.188129 2.438491 0.242619 15 6 0 -0.373443 -0.699163 -1.016702 16 1 0 -0.019641 -1.348977 -1.805687 17 6 0 -0.370281 0.693980 -1.021792 18 1 0 -0.000691 1.339039 -1.807231 19 6 0 -1.478091 1.144988 -0.151932 20 6 0 -1.479261 -1.137766 -0.135908 21 8 0 -2.026284 0.007792 0.453332 22 8 0 -1.900620 -2.236931 0.105358 23 8 0 -1.900789 2.247418 0.071989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390897 0.000000 3 C 2.401767 2.731588 0.000000 4 C 1.403765 2.402047 1.390937 0.000000 5 H 1.086652 2.152117 3.378251 2.160151 0.000000 6 H 2.160122 3.378554 2.152036 1.086665 2.482869 7 C 2.512179 1.515044 2.559894 2.915132 3.483941 8 H 3.392873 2.158118 3.328590 3.848664 4.296285 9 H 2.964601 2.115746 3.273327 3.462748 3.817543 10 C 2.915098 2.559314 1.514937 2.511979 4.000761 11 H 3.848219 3.327737 2.158403 3.392992 4.928528 12 H 3.463761 3.273559 2.114796 2.963924 4.499891 13 H 3.381427 3.809873 1.087465 2.140948 4.264829 14 H 2.141364 1.087480 3.809241 3.381683 2.464709 15 C 3.163879 2.994749 2.266128 2.836740 3.919909 16 H 3.993463 3.699435 2.506157 3.485559 4.860247 17 C 2.843110 2.271906 2.989838 3.167241 3.458174 18 H 3.486678 2.505529 3.682045 3.988078 4.120076 19 C 2.993681 2.871614 3.810097 3.491909 3.140444 20 C 3.474546 3.801619 2.872705 2.982470 3.922892 21 O 3.263064 3.640515 3.651042 3.270564 3.353915 22 O 4.342423 4.854720 3.372312 3.549481 4.748329 23 O 3.572689 3.375141 4.867593 4.369864 3.421687 6 7 8 9 10 6 H 0.000000 7 C 4.000796 0.000000 8 H 4.929042 1.095159 0.000000 9 H 4.498751 1.097909 1.747695 0.000000 10 C 3.483815 1.558208 2.204497 2.183192 0.000000 11 H 4.296450 2.204959 2.349764 2.902671 1.095188 12 H 3.816880 2.182898 2.901805 2.284774 1.098027 13 H 2.464066 3.544233 4.216857 4.224614 2.225763 14 H 4.265023 2.226763 2.511078 2.591859 3.543863 15 C 3.448144 3.188019 3.342225 4.260722 2.822839 16 H 4.110873 3.456113 3.455214 4.506479 2.776963 17 C 3.924379 2.821245 2.800101 3.865014 3.178971 18 H 4.857975 2.759860 2.336142 3.741395 3.429351 19 C 3.946238 3.937920 4.071996 4.863678 4.367466 20 C 3.124805 4.369457 4.693320 5.374387 3.942847 21 O 3.366041 4.632257 4.956478 5.571333 4.635937 22 O 3.387185 5.316709 5.700209 6.284190 4.615234 23 O 4.785551 4.608875 4.669718 5.407637 5.314988 11 12 13 14 15 11 H 0.000000 12 H 1.747620 0.000000 13 H 2.511966 2.587233 0.000000 14 H 4.215118 4.226519 4.879995 0.000000 15 C 2.803680 3.864837 2.654877 3.724147 0.000000 16 H 2.357038 3.755281 2.607317 4.472045 1.081634 17 C 3.328307 4.252924 3.721082 2.659078 1.393156 18 H 3.421529 4.480465 4.456136 2.612274 2.217690 19 C 4.686197 5.374927 4.491492 2.989573 2.317103 20 C 4.084017 4.867021 3.000837 4.477484 1.480204 21 O 4.961564 5.576216 4.056813 4.035486 2.322212 22 O 4.688858 5.411052 3.109183 5.605246 2.440496 23 O 5.689688 6.286599 5.623234 3.099521 3.492903 16 17 18 19 20 16 H 0.000000 17 C 2.216103 0.000000 18 H 2.688084 1.081487 0.000000 19 C 3.328940 1.478954 2.227191 0.000000 20 C 2.227838 2.317308 3.333774 2.282810 0.000000 21 O 3.312191 2.321463 3.314421 1.400027 1.399550 22 O 2.824648 3.493228 4.478313 3.417909 1.201631 23 O 4.471962 2.439668 2.822585 1.201734 3.417656 21 22 23 21 O 0.000000 22 O 2.275008 0.000000 23 O 2.275323 4.484473 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 -0.928464 -0.686211 1.467968 2 6 0 -1.304328 -1.365142 0.313682 3 6 0 -1.316116 1.366241 0.282365 4 6 0 -0.935843 0.717450 1.452480 5 1 0 -0.419043 -1.214308 2.269475 6 1 0 -0.431382 1.268374 2.241683 7 6 0 -2.395051 -0.793476 -0.568858 8 1 0 -2.321312 -1.200980 -1.582701 9 1 0 -3.352755 -1.155627 -0.172557 10 6 0 -2.400564 0.764608 -0.587718 11 1 0 -2.329444 1.148601 -1.610914 12 1 0 -3.361312 1.128959 -0.200580 13 1 0 -1.168170 2.440700 0.203444 14 1 0 -1.142149 -2.438938 0.256469 15 6 0 0.381651 0.693977 -1.059642 16 1 0 0.008343 1.337208 -1.845025 17 6 0 0.382416 -0.699170 -1.054868 18 1 0 -0.002841 -1.350794 -1.827252 19 6 0 1.510779 -1.140960 -0.206973 20 6 0 1.505688 1.141844 -0.207022 21 8 0 2.069122 0.001998 0.377814 22 8 0 1.929168 2.243844 0.016984 23 8 0 1.941592 -2.240611 0.015136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243148 0.8482607 0.6469852 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4905392581 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006196 -0.000211 -0.001561 Ang= 0.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683383802 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061053 -0.000055082 0.000077984 2 6 0.000179572 -0.000158204 0.000022193 3 6 0.000157989 -0.000087849 -0.000099659 4 6 -0.000096570 0.000282940 0.000229867 5 1 -0.000074264 -0.000025597 -0.000014423 6 1 0.000014404 0.000021264 0.000010613 7 6 -0.000209626 -0.000019075 -0.000097914 8 1 0.000063163 0.000011002 0.000002281 9 1 0.000013466 0.000005910 0.000080061 10 6 0.000031793 -0.000021985 -0.000051234 11 1 -0.000056934 0.000025245 -0.000011160 12 1 -0.000021695 0.000016034 0.000004487 13 1 0.000043923 -0.000022166 0.000088569 14 1 0.000163602 0.000011973 0.000118262 15 6 -0.000023763 -0.000242368 -0.000050635 16 1 0.000145513 -0.000075094 0.000059191 17 6 -0.000139527 0.000379900 0.000085377 18 1 -0.000362995 -0.000151606 -0.000304076 19 6 0.000357857 0.000301112 0.000157556 20 6 0.000044400 0.000004446 -0.000351644 21 8 -0.000081751 -0.000113284 -0.000036883 22 8 -0.000090854 -0.000146116 0.000036779 23 8 -0.000118757 0.000058602 0.000044408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379900 RMS 0.000139267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331170 RMS 0.000075431 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 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02910 0.00112 0.00311 0.00870 0.00975 Eigenvalues --- 0.01406 0.01499 0.01553 0.01636 0.02035 Eigenvalues --- 0.02092 0.02509 0.02632 0.02789 0.02957 Eigenvalues --- 0.03412 0.03841 0.03990 0.04052 0.04197 Eigenvalues --- 0.04395 0.04440 0.04642 0.04891 0.06473 Eigenvalues --- 0.07239 0.07734 0.07902 0.08878 0.08914 Eigenvalues --- 0.09178 0.10086 0.11033 0.11444 0.11961 Eigenvalues --- 0.14047 0.15248 0.17804 0.18453 0.25041 Eigenvalues --- 0.26737 0.27581 0.28395 0.28638 0.28864 Eigenvalues --- 0.29132 0.29427 0.29523 0.30006 0.30036 Eigenvalues --- 0.30881 0.30899 0.32517 0.33166 0.34522 Eigenvalues --- 0.35220 0.35718 0.37314 0.43365 0.44339 Eigenvalues --- 0.55066 0.81729 0.83206 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D69 D30 1 0.56552 0.55715 0.14244 -0.14110 -0.14074 D67 D1 D29 D35 D82 1 0.13765 0.13711 -0.13458 0.13069 0.12943 RFO step: Lambda0=8.432555578D-07 Lambda=-2.43247818D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00722020 RMS(Int)= 0.00002250 Iteration 2 RMS(Cart)= 0.00003074 RMS(Int)= 0.00000699 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62842 0.00004 0.00000 0.00067 0.00067 2.62909 R2 2.65273 -0.00015 0.00000 -0.00063 -0.00063 2.65210 R3 2.05347 0.00001 0.00000 -0.00001 -0.00001 2.05346 R4 2.86302 -0.00008 0.00000 -0.00016 -0.00016 2.86286 R5 2.05504 -0.00002 0.00000 0.00002 0.00002 2.05506 R6 4.29328 0.00029 0.00000 -0.00659 -0.00660 4.28668 R7 2.62849 0.00028 0.00000 0.00051 0.00051 2.62900 R8 2.86282 -0.00003 0.00000 -0.00002 -0.00002 2.86280 R9 2.05501 0.00001 0.00000 0.00005 0.00005 2.05506 R10 4.28236 0.00011 0.00000 0.00638 0.00638 4.28874 R11 2.05350 -0.00001 0.00000 -0.00003 -0.00003 2.05347 R12 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 R13 2.07475 0.00004 0.00000 0.00016 0.00016 2.07491 R14 2.94459 -0.00005 0.00000 -0.00034 -0.00033 2.94425 R15 2.06961 0.00001 0.00000 -0.00007 -0.00007 2.06953 R16 2.07497 -0.00002 0.00000 -0.00004 -0.00004 2.07493 R17 2.04399 0.00005 0.00000 0.00003 0.00003 2.04402 R18 2.63268 0.00033 0.00000 0.00117 0.00116 2.63384 R19 2.79718 -0.00013 0.00000 -0.00131 -0.00131 2.79587 R20 2.04371 0.00001 0.00000 0.00033 0.00033 2.04404 R21 2.79482 0.00001 0.00000 0.00118 0.00118 2.79600 R22 2.64567 0.00018 0.00000 -0.00011 -0.00011 2.64555 R23 2.27095 0.00010 0.00000 0.00000 0.00000 2.27095 R24 2.64477 0.00011 0.00000 0.00098 0.00099 2.64575 R25 2.27075 0.00017 0.00000 0.00019 0.00019 2.27094 A1 2.06862 0.00001 0.00000 -0.00036 -0.00036 2.06826 A2 2.09622 0.00001 0.00000 -0.00010 -0.00010 2.09612 A3 2.09042 -0.00002 0.00000 0.00020 0.00020 2.09062 A4 2.08724 0.00004 0.00000 0.00024 0.00024 2.08747 A5 2.07755 -0.00005 0.00000 -0.00126 -0.00126 2.07629 A6 1.72763 0.00006 0.00000 -0.00046 -0.00047 1.72716 A7 2.03677 -0.00002 0.00000 -0.00115 -0.00116 2.03562 A8 1.64386 -0.00003 0.00000 0.00274 0.00273 1.64659 A9 1.71836 0.00003 0.00000 0.00290 0.00291 1.72127 A10 2.08705 0.00000 0.00000 0.00053 0.00053 2.08758 A11 2.07684 0.00000 0.00000 -0.00047 -0.00048 2.07637 A12 1.72641 0.00004 0.00000 0.00049 0.00049 1.72690 A13 2.03542 0.00001 0.00000 0.00029 0.00029 2.03572 A14 1.64924 -0.00004 0.00000 -0.00310 -0.00311 1.64613 A15 1.71955 0.00000 0.00000 0.00179 0.00180 1.72135 A16 2.06818 -0.00003 0.00000 0.00015 0.00015 2.06832 A17 2.09035 0.00000 0.00000 0.00029 0.00029 2.09064 A18 2.09601 0.00003 0.00000 0.00008 0.00008 2.09609 A19 1.92878 0.00001 0.00000 0.00029 0.00029 1.92907 A20 1.86843 -0.00004 0.00000 -0.00093 -0.00093 1.86750 A21 1.96806 0.00003 0.00000 0.00036 0.00036 1.96842 A22 1.84435 0.00001 0.00000 0.00005 0.00005 1.84440 A23 1.94024 0.00003 0.00000 0.00047 0.00047 1.94071 A24 1.90828 -0.00004 0.00000 -0.00033 -0.00033 1.90795 A25 1.96884 -0.00001 0.00000 -0.00042 -0.00042 1.96842 A26 1.92928 0.00000 0.00000 -0.00019 -0.00019 1.92909 A27 1.86718 -0.00001 0.00000 0.00033 0.00033 1.86751 A28 1.94085 0.00003 0.00000 -0.00010 -0.00010 1.94075 A29 1.90776 -0.00003 0.00000 0.00016 0.00017 1.90793 A30 1.84406 0.00002 0.00000 0.00028 0.00028 1.84434 A31 1.56581 -0.00001 0.00000 0.00015 0.00016 1.56597 A32 1.87029 0.00001 0.00000 -0.00047 -0.00049 1.86980 A33 1.70928 0.00004 0.00000 -0.00171 -0.00169 1.70759 A34 2.21100 0.00004 0.00000 0.00015 0.00015 2.21115 A35 2.09486 -0.00004 0.00000 0.00013 0.00013 2.09499 A36 1.87568 -0.00002 0.00000 0.00060 0.00060 1.87628 A37 1.87003 -0.00013 0.00000 0.00016 0.00014 1.87017 A38 1.55991 0.00018 0.00000 0.00587 0.00589 1.56580 A39 1.70472 -0.00003 0.00000 0.00324 0.00325 1.70797 A40 2.21415 -0.00010 0.00000 -0.00306 -0.00307 2.21108 A41 1.87664 0.00008 0.00000 -0.00046 -0.00046 1.87618 A42 2.09584 0.00000 0.00000 -0.00090 -0.00093 2.09491 A43 1.87535 -0.00016 0.00000 -0.00015 -0.00016 1.87520 A44 2.28209 0.00018 0.00000 0.00028 0.00029 2.28238 A45 2.12570 -0.00002 0.00000 -0.00012 -0.00012 2.12558 A46 1.87548 -0.00003 0.00000 -0.00032 -0.00033 1.87515 A47 2.28166 0.00004 0.00000 0.00085 0.00086 2.28251 A48 2.12602 -0.00002 0.00000 -0.00052 -0.00052 2.12550 A49 1.90688 0.00014 0.00000 0.00049 0.00049 1.90737 D1 -0.61669 0.00003 0.00000 -0.00091 -0.00092 -0.61761 D2 2.96157 0.00010 0.00000 0.00486 0.00485 2.96642 D3 1.12979 0.00005 0.00000 0.00210 0.00208 1.13187 D4 2.77710 0.00002 0.00000 0.00021 0.00021 2.77732 D5 0.07218 0.00009 0.00000 0.00598 0.00598 0.07816 D6 -1.75960 0.00003 0.00000 0.00322 0.00321 -1.75639 D7 -0.00230 0.00000 0.00000 0.00257 0.00257 0.00027 D8 -2.88939 -0.00004 0.00000 0.00033 0.00034 -2.88905 D9 2.88795 0.00002 0.00000 0.00140 0.00140 2.88935 D10 0.00086 -0.00002 0.00000 -0.00083 -0.00083 0.00003 D11 2.76937 0.00005 0.00000 -0.00015 -0.00016 2.76921 D12 -1.51347 0.00004 0.00000 -0.00046 -0.00046 -1.51393 D13 0.58589 -0.00002 0.00000 -0.00127 -0.00127 0.58461 D14 -0.79896 -0.00002 0.00000 -0.00583 -0.00583 -0.80479 D15 1.20139 -0.00003 0.00000 -0.00613 -0.00613 1.19525 D16 -2.98244 -0.00009 0.00000 -0.00695 -0.00695 -2.98939 D17 0.97506 -0.00001 0.00000 -0.00130 -0.00130 0.97376 D18 2.97541 -0.00002 0.00000 -0.00161 -0.00160 2.97380 D19 -1.20842 -0.00008 0.00000 -0.00242 -0.00241 -1.21084 D20 -0.97305 -0.00007 0.00000 -0.01080 -0.01080 -0.98385 D21 3.06491 0.00000 0.00000 -0.00983 -0.00983 3.05508 D22 0.96549 -0.00002 0.00000 -0.01001 -0.01002 0.95547 D23 1.13623 -0.00002 0.00000 -0.01002 -0.01002 1.12621 D24 -1.10900 0.00005 0.00000 -0.00904 -0.00904 -1.11804 D25 3.07477 0.00002 0.00000 -0.00923 -0.00924 3.06554 D26 -3.09102 -0.00004 0.00000 -0.01016 -0.01016 -3.10118 D27 0.94693 0.00003 0.00000 -0.00919 -0.00918 0.93775 D28 -1.15248 0.00000 0.00000 -0.00937 -0.00938 -1.16186 D29 0.61893 -0.00005 0.00000 -0.00175 -0.00174 0.61719 D30 -2.77802 -0.00001 0.00000 0.00053 0.00053 -2.77749 D31 -2.96533 -0.00006 0.00000 -0.00081 -0.00080 -2.96613 D32 -0.07909 -0.00002 0.00000 0.00147 0.00147 -0.07762 D33 -1.13311 -0.00003 0.00000 0.00147 0.00149 -1.13162 D34 1.75313 0.00000 0.00000 0.00375 0.00376 1.75689 D35 -0.58383 0.00005 0.00000 -0.00056 -0.00056 -0.58440 D36 -2.76910 0.00002 0.00000 0.00003 0.00004 -2.76906 D37 1.51452 0.00000 0.00000 -0.00039 -0.00038 1.51414 D38 2.99021 0.00006 0.00000 -0.00128 -0.00129 2.98892 D39 0.80494 0.00003 0.00000 -0.00069 -0.00069 0.80425 D40 -1.19462 0.00001 0.00000 -0.00111 -0.00111 -1.19573 D41 1.21224 0.00008 0.00000 -0.00173 -0.00174 1.21050 D42 -0.97302 0.00004 0.00000 -0.00114 -0.00114 -0.97417 D43 -2.97259 0.00002 0.00000 -0.00156 -0.00156 -2.97415 D44 -3.04552 -0.00001 0.00000 -0.01031 -0.01031 -3.05583 D45 0.99346 -0.00005 0.00000 -0.01041 -0.01041 0.98305 D46 -0.94586 -0.00005 0.00000 -0.01028 -0.01028 -0.95614 D47 1.12757 0.00000 0.00000 -0.01023 -0.01023 1.11734 D48 -1.11663 -0.00005 0.00000 -0.01034 -0.01033 -1.12697 D49 -3.05595 -0.00004 0.00000 -0.01020 -0.01020 -3.06616 D50 -0.92830 0.00000 0.00000 -0.01018 -0.01018 -0.93847 D51 3.11068 -0.00005 0.00000 -0.01028 -0.01028 3.10040 D52 1.17136 -0.00004 0.00000 -0.01015 -0.01015 1.16122 D53 -0.00193 0.00001 0.00000 0.00186 0.00186 -0.00007 D54 2.17704 0.00003 0.00000 0.00121 0.00121 2.17825 D55 -2.07683 0.00004 0.00000 0.00159 0.00159 -2.07524 D56 -2.17916 -0.00005 0.00000 0.00083 0.00083 -2.17833 D57 -0.00019 -0.00004 0.00000 0.00018 0.00018 -0.00001 D58 2.02912 -0.00002 0.00000 0.00057 0.00057 2.02969 D59 2.07440 -0.00005 0.00000 0.00069 0.00069 2.07509 D60 -2.02982 -0.00003 0.00000 0.00004 0.00004 -2.02978 D61 -0.00050 -0.00002 0.00000 0.00043 0.00043 -0.00008 D62 -0.01087 0.00003 0.00000 0.01129 0.01129 0.00042 D63 1.77873 0.00012 0.00000 0.01782 0.01780 1.79653 D64 -1.82810 0.00009 0.00000 0.00778 0.00777 -1.82032 D65 -1.80706 0.00002 0.00000 0.01141 0.01142 -1.79565 D66 -0.01746 0.00011 0.00000 0.01793 0.01793 0.00046 D67 2.65889 0.00007 0.00000 0.00789 0.00790 2.66679 D68 1.81119 0.00008 0.00000 0.00943 0.00943 1.82062 D69 -2.68239 0.00017 0.00000 0.01595 0.01594 -2.66645 D70 -0.00603 0.00013 0.00000 0.00591 0.00591 -0.00012 D71 1.84336 -0.00007 0.00000 -0.00549 -0.00551 1.83784 D72 -1.28930 -0.00001 0.00000 -0.00612 -0.00614 -1.29543 D73 -2.79422 -0.00006 0.00000 -0.00630 -0.00630 -2.80052 D74 0.35631 -0.00001 0.00000 -0.00693 -0.00692 0.34939 D75 -0.09159 -0.00009 0.00000 -0.00448 -0.00448 -0.09607 D76 3.05894 -0.00004 0.00000 -0.00511 -0.00510 3.05384 D77 -1.83155 -0.00001 0.00000 -0.00662 -0.00660 -1.83816 D78 1.30034 0.00012 0.00000 -0.00537 -0.00536 1.29498 D79 0.10159 -0.00014 0.00000 -0.00531 -0.00531 0.09627 D80 -3.04970 -0.00001 0.00000 -0.00406 -0.00407 -3.05377 D81 2.81543 -0.00021 0.00000 -0.01524 -0.01524 2.80020 D82 -0.33586 -0.00008 0.00000 -0.01399 -0.01399 -0.34985 D83 -0.16141 0.00008 0.00000 0.00244 0.00245 -0.15896 D84 2.98883 -0.00004 0.00000 0.00132 0.00133 2.99016 D85 0.15771 0.00002 0.00000 0.00118 0.00118 0.15888 D86 -2.99185 -0.00003 0.00000 0.00175 0.00174 -2.99012 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.039770 0.001800 NO RMS Displacement 0.007223 0.001200 NO Predicted change in Energy=-1.179370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998590 0.700002 1.469573 2 6 0 1.350423 1.365360 0.299489 3 6 0 1.351283 -1.365927 0.296434 4 6 0 0.998882 -0.703426 1.467914 5 1 0 0.509937 1.238709 2.276922 6 1 0 0.510434 -1.244267 2.273961 7 6 0 2.417884 0.780056 -0.602204 8 1 0 2.322274 1.177124 -1.618354 9 1 0 3.385586 1.143127 -0.231631 10 6 0 2.418325 -0.777975 -0.603976 11 1 0 2.322932 -1.172821 -1.621005 12 1 0 3.386277 -1.141325 -0.234297 13 1 0 1.196996 -2.440503 0.232258 14 1 0 1.195914 2.440062 0.238004 15 6 0 -0.371529 -0.695455 -1.020013 16 1 0 -0.011717 -1.340346 -1.810341 17 6 0 -0.371728 0.698312 -1.017687 18 1 0 -0.012444 1.345885 -1.806073 19 6 0 -1.479303 1.141541 -0.142482 20 6 0 -1.478785 -1.142039 -0.146231 21 8 0 -2.027365 -0.001289 0.452057 22 8 0 -1.901544 -2.243077 0.084313 23 8 0 -1.902421 2.241695 0.091606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391252 0.000000 3 C 2.401815 2.731289 0.000000 4 C 1.403430 2.401806 1.391208 0.000000 5 H 1.086645 2.152369 3.378509 2.159965 0.000000 6 H 2.159982 3.378501 2.152311 1.086648 2.482978 7 C 2.512581 1.514960 2.559381 2.915419 3.484249 8 H 3.393387 2.158252 3.328115 3.848751 4.296688 9 H 2.964490 2.115033 3.273010 3.463317 3.817241 10 C 2.915419 2.559404 1.514927 2.512589 4.001066 11 H 3.848769 3.328128 2.158232 3.393355 4.929124 12 H 3.463338 3.273087 2.115023 2.964613 4.499346 13 H 3.381285 3.809547 1.087490 2.140918 4.264891 14 H 2.140913 1.087492 3.809608 3.381275 2.463940 15 C 3.165844 2.992184 2.269504 2.840400 3.922723 16 H 3.992691 3.691565 2.509367 3.489117 4.861005 17 C 2.839760 2.268415 2.992786 3.165700 3.453087 18 H 3.488439 2.508222 3.692453 3.992673 4.117671 19 C 2.988918 2.872765 3.806870 3.484061 3.133693 20 C 3.484441 3.806590 2.873215 2.989428 3.936324 21 O 3.268570 3.646978 3.647152 3.268506 3.362384 22 O 4.357917 4.862345 3.375688 3.563334 4.769235 23 O 3.562510 3.375229 4.862457 4.357238 3.406033 6 7 8 9 10 6 H 0.000000 7 C 4.001071 0.000000 8 H 4.929099 1.095155 0.000000 9 H 4.499349 1.097995 1.747795 0.000000 10 C 3.484250 1.558032 2.204677 2.182858 0.000000 11 H 4.296629 2.204699 2.349947 2.902277 1.095149 12 H 3.817385 2.182852 2.902227 2.284454 1.098006 13 H 2.463919 3.543852 4.216425 4.224633 2.225967 14 H 4.264890 2.225934 2.511924 2.587906 3.543865 15 C 3.453885 3.183162 3.334837 4.256506 2.821911 16 H 4.118665 3.443640 3.438318 4.494622 2.770682 17 C 3.922598 2.821567 2.801376 3.864343 3.183548 18 H 4.860963 2.770551 2.348324 3.750544 3.444481 19 C 3.935776 3.940822 4.078167 4.865706 4.369098 20 C 3.134450 4.368797 4.689745 5.375070 3.940753 21 O 3.362254 4.634889 4.959296 5.574688 4.634933 22 O 3.407319 5.316774 5.695391 6.286488 4.613191 23 O 4.768278 4.613328 4.680312 5.410578 5.317056 11 12 13 14 15 11 H 0.000000 12 H 1.747758 0.000000 13 H 2.511839 2.588144 0.000000 14 H 4.216516 4.224582 4.880569 0.000000 15 C 2.801641 3.864875 2.659633 3.724373 0.000000 16 H 2.348297 3.750985 2.616017 4.466048 1.081651 17 C 3.335615 4.256826 3.724972 2.658563 1.393769 18 H 3.439783 4.495330 4.467020 2.614499 2.216732 19 C 4.690340 5.375293 4.487097 2.997952 2.317709 20 C 4.077862 4.865859 2.998177 4.486993 1.479509 21 O 4.959351 5.574790 4.049022 4.049141 2.321777 22 O 4.679717 5.410769 3.108346 5.616908 2.440412 23 O 5.696101 6.286602 5.616862 3.108129 3.493734 16 17 18 19 20 16 H 0.000000 17 C 2.216763 0.000000 18 H 2.686234 1.081660 0.000000 19 C 3.330965 1.479580 2.227323 0.000000 20 C 2.227303 2.317737 3.330915 2.283583 0.000000 21 O 3.312757 2.321793 3.312693 1.399967 1.400072 22 O 2.824196 3.493781 4.474695 3.418385 1.201732 23 O 4.474727 2.440406 2.824124 1.201734 3.418434 21 22 23 21 O 0.000000 22 O 2.275232 0.000000 23 O 2.275195 4.484778 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 -0.933060 -0.702236 1.460419 2 6 0 -1.310773 -1.365713 0.297357 3 6 0 -1.311182 1.365575 0.298570 4 6 0 -0.933122 0.701193 1.460949 5 1 0 -0.426799 -1.242277 2.255940 6 1 0 -0.426890 1.240701 2.256854 7 6 0 -2.397776 -0.778838 -0.579631 8 1 0 -2.324705 -1.174336 -1.598261 9 1 0 -3.357127 -1.142336 -0.188343 10 6 0 -2.397959 0.779194 -0.578970 11 1 0 -2.324975 1.175610 -1.597242 12 1 0 -3.357443 1.142117 -0.187439 13 1 0 -1.158145 2.440225 0.232674 14 1 0 -1.157865 -2.440343 0.230802 15 6 0 0.382011 0.696888 -1.056645 16 1 0 0.004955 1.343067 -1.837830 17 6 0 0.381996 -0.696881 -1.056491 18 1 0 0.005265 -1.343167 -1.837757 19 6 0 1.508544 -1.141646 -0.206650 20 6 0 1.508378 1.141937 -0.206835 21 8 0 2.069819 0.000169 0.377417 22 8 0 1.936334 2.242548 0.016029 23 8 0 1.936520 -2.242230 0.016325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241146 0.8477880 0.6467105 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3735740625 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002904 0.000112 0.001155 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683395659 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012218 -0.000072207 0.000003664 2 6 0.000020558 -0.000019401 0.000027188 3 6 0.000001949 0.000029842 0.000009015 4 6 0.000018702 0.000061914 0.000007741 5 1 -0.000011125 -0.000003359 0.000003612 6 1 -0.000012317 0.000007257 0.000004664 7 6 -0.000030565 0.000012118 -0.000009319 8 1 0.000003975 0.000001062 0.000000686 9 1 -0.000000381 0.000000418 0.000006930 10 6 -0.000015151 -0.000016093 -0.000006127 11 1 0.000001418 0.000000298 -0.000000942 12 1 -0.000002789 0.000000786 0.000008992 13 1 0.000011342 -0.000000398 0.000007427 14 1 0.000008947 0.000001000 0.000008286 15 6 -0.000023701 -0.000100036 0.000004258 16 1 -0.000010615 0.000006134 -0.000004026 17 6 -0.000021914 0.000092872 -0.000001808 18 1 -0.000020173 -0.000011629 -0.000011068 19 6 0.000020603 0.000004855 -0.000038810 20 6 0.000013802 0.000010067 -0.000041605 21 8 0.000021576 -0.000006200 0.000024275 22 8 0.000009047 -0.000006545 -0.000001448 23 8 0.000004593 0.000007244 -0.000001585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100036 RMS 0.000024225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067040 RMS 0.000011710 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 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02744 0.00105 0.00320 0.00862 0.00995 Eigenvalues --- 0.01404 0.01539 0.01560 0.01632 0.02037 Eigenvalues --- 0.02075 0.02503 0.02638 0.02756 0.02910 Eigenvalues --- 0.03407 0.03800 0.03990 0.04050 0.04192 Eigenvalues --- 0.04387 0.04431 0.04640 0.04882 0.06470 Eigenvalues --- 0.07233 0.07735 0.07902 0.08865 0.08915 Eigenvalues --- 0.09179 0.10090 0.11032 0.11437 0.11963 Eigenvalues --- 0.14047 0.15248 0.17814 0.18454 0.25047 Eigenvalues --- 0.26731 0.27581 0.28395 0.28638 0.28863 Eigenvalues --- 0.29132 0.29426 0.29527 0.30006 0.30036 Eigenvalues --- 0.30880 0.30899 0.32516 0.33167 0.34519 Eigenvalues --- 0.35220 0.35719 0.37309 0.43352 0.44296 Eigenvalues --- 0.55062 0.81730 0.83209 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D4 D69 1 0.57282 0.55544 0.14133 0.14116 -0.13839 D30 D29 D67 D13 D35 1 -0.13668 -0.13595 0.13522 -0.13309 0.13141 RFO step: Lambda0=1.196843223D-08 Lambda=-1.73917811D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026110 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62909 0.00001 0.00000 0.00005 0.00005 2.62914 R2 2.65210 -0.00007 0.00000 -0.00019 -0.00019 2.65190 R3 2.05346 0.00001 0.00000 0.00002 0.00002 2.05348 R4 2.86286 -0.00002 0.00000 -0.00007 -0.00007 2.86280 R5 2.05506 0.00000 0.00000 0.00000 0.00000 2.05507 R6 4.28668 0.00002 0.00000 0.00025 0.00025 4.28693 R7 2.62900 0.00001 0.00000 0.00009 0.00009 2.62909 R8 2.86280 -0.00002 0.00000 -0.00003 -0.00003 2.86277 R9 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R10 4.28874 0.00001 0.00000 -0.00076 -0.00076 4.28798 R11 2.05347 0.00000 0.00000 0.00001 0.00001 2.05348 R12 2.06954 0.00000 0.00000 -0.00001 -0.00001 2.06953 R13 2.07491 0.00000 0.00000 0.00002 0.00002 2.07493 R14 2.94425 0.00000 0.00000 0.00001 0.00001 2.94426 R15 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 R16 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R17 2.04402 0.00000 0.00000 -0.00001 -0.00001 2.04401 R18 2.63384 0.00006 0.00000 0.00025 0.00025 2.63409 R19 2.79587 -0.00005 0.00000 -0.00009 -0.00009 2.79577 R20 2.04404 -0.00001 0.00000 -0.00001 -0.00001 2.04403 R21 2.79600 -0.00004 0.00000 -0.00014 -0.00014 2.79586 R22 2.64555 0.00002 0.00000 0.00007 0.00007 2.64562 R23 2.27095 0.00000 0.00000 0.00001 0.00001 2.27096 R24 2.64575 0.00001 0.00000 -0.00004 -0.00004 2.64571 R25 2.27094 0.00000 0.00000 0.00001 0.00001 2.27096 A1 2.06826 0.00001 0.00000 -0.00002 -0.00002 2.06824 A2 2.09612 0.00000 0.00000 0.00001 0.00001 2.09613 A3 2.09062 -0.00001 0.00000 0.00001 0.00001 2.09062 A4 2.08747 0.00000 0.00000 0.00003 0.00003 2.08751 A5 2.07629 0.00000 0.00000 -0.00006 -0.00006 2.07623 A6 1.72716 0.00001 0.00000 0.00011 0.00011 1.72727 A7 2.03562 0.00000 0.00000 -0.00005 -0.00005 2.03557 A8 1.64659 -0.00001 0.00000 -0.00012 -0.00012 1.64647 A9 1.72127 0.00000 0.00000 0.00018 0.00018 1.72145 A10 2.08758 0.00000 0.00000 -0.00007 -0.00007 2.08751 A11 2.07637 0.00000 0.00000 -0.00009 -0.00009 2.07627 A12 1.72690 0.00001 0.00000 0.00027 0.00027 1.72717 A13 2.03572 0.00000 0.00000 -0.00005 -0.00005 2.03566 A14 1.64613 0.00000 0.00000 0.00015 0.00015 1.64628 A15 1.72135 0.00000 0.00000 0.00007 0.00007 1.72143 A16 2.06832 0.00001 0.00000 -0.00005 -0.00005 2.06828 A17 2.09064 -0.00001 0.00000 -0.00002 -0.00002 2.09062 A18 2.09609 0.00001 0.00000 0.00005 0.00005 2.09614 A19 1.92907 0.00000 0.00000 0.00006 0.00006 1.92913 A20 1.86750 0.00000 0.00000 -0.00004 -0.00004 1.86746 A21 1.96842 0.00000 0.00000 -0.00004 -0.00004 1.96838 A22 1.84440 0.00000 0.00000 0.00000 0.00000 1.84441 A23 1.94071 0.00001 0.00000 0.00008 0.00008 1.94079 A24 1.90795 -0.00001 0.00000 -0.00006 -0.00006 1.90789 A25 1.96842 0.00000 0.00000 -0.00005 -0.00005 1.96837 A26 1.92909 0.00000 0.00000 0.00007 0.00007 1.92916 A27 1.86751 0.00000 0.00000 -0.00007 -0.00007 1.86744 A28 1.94075 0.00001 0.00000 0.00005 0.00005 1.94080 A29 1.90793 0.00000 0.00000 -0.00004 -0.00004 1.90789 A30 1.84434 0.00000 0.00000 0.00005 0.00005 1.84439 A31 1.56597 0.00002 0.00000 0.00046 0.00046 1.56643 A32 1.86980 -0.00001 0.00000 0.00006 0.00006 1.86986 A33 1.70759 -0.00001 0.00000 -0.00033 -0.00033 1.70726 A34 2.21115 0.00000 0.00000 -0.00014 -0.00014 2.21101 A35 2.09499 0.00000 0.00000 0.00007 0.00007 2.09506 A36 1.87628 0.00000 0.00000 -0.00005 -0.00005 1.87623 A37 1.87017 -0.00001 0.00000 -0.00015 -0.00015 1.87002 A38 1.56580 0.00002 0.00000 0.00062 0.00062 1.56642 A39 1.70797 -0.00001 0.00000 -0.00035 -0.00035 1.70762 A40 2.21108 0.00000 0.00000 -0.00012 -0.00012 2.21096 A41 1.87618 0.00000 0.00000 -0.00002 -0.00002 1.87616 A42 2.09491 0.00000 0.00000 0.00004 0.00004 2.09495 A43 1.87520 -0.00001 0.00000 -0.00001 -0.00001 1.87518 A44 2.28238 0.00000 0.00000 0.00001 0.00001 2.28239 A45 2.12558 0.00001 0.00000 0.00000 0.00000 2.12559 A46 1.87515 0.00000 0.00000 0.00001 0.00001 1.87516 A47 2.28251 -0.00001 0.00000 -0.00007 -0.00007 2.28244 A48 2.12550 0.00001 0.00000 0.00005 0.00005 2.12555 A49 1.90737 0.00001 0.00000 -0.00002 -0.00002 1.90736 D1 -0.61761 0.00000 0.00000 -0.00007 -0.00007 -0.61768 D2 2.96642 0.00001 0.00000 0.00013 0.00013 2.96655 D3 1.13187 0.00000 0.00000 -0.00013 -0.00013 1.13174 D4 2.77732 0.00000 0.00000 -0.00007 -0.00007 2.77724 D5 0.07816 0.00001 0.00000 0.00013 0.00013 0.07829 D6 -1.75639 0.00000 0.00000 -0.00014 -0.00014 -1.75652 D7 0.00027 0.00000 0.00000 -0.00006 -0.00006 0.00021 D8 -2.88905 0.00000 0.00000 0.00000 0.00000 -2.88905 D9 2.88935 0.00000 0.00000 -0.00006 -0.00006 2.88929 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 2.76921 0.00000 0.00000 0.00005 0.00005 2.76927 D12 -1.51393 0.00000 0.00000 0.00006 0.00006 -1.51387 D13 0.58461 -0.00001 0.00000 -0.00007 -0.00007 0.58455 D14 -0.80479 0.00000 0.00000 -0.00015 -0.00015 -0.80494 D15 1.19525 0.00000 0.00000 -0.00014 -0.00014 1.19512 D16 -2.98939 -0.00001 0.00000 -0.00027 -0.00027 -2.98965 D17 0.97376 -0.00001 0.00000 -0.00001 -0.00001 0.97375 D18 2.97380 -0.00001 0.00000 0.00000 0.00000 2.97380 D19 -1.21084 -0.00002 0.00000 -0.00013 -0.00013 -1.21097 D20 -0.98385 0.00001 0.00000 0.00008 0.00008 -0.98377 D21 3.05508 0.00000 0.00000 0.00000 0.00000 3.05508 D22 0.95547 0.00000 0.00000 -0.00011 -0.00011 0.95536 D23 1.12621 0.00001 0.00000 0.00011 0.00011 1.12632 D24 -1.11804 0.00001 0.00000 0.00003 0.00003 -1.11801 D25 3.06554 0.00000 0.00000 -0.00008 -0.00008 3.06546 D26 -3.10118 0.00001 0.00000 0.00007 0.00007 -3.10111 D27 0.93775 0.00000 0.00000 -0.00001 -0.00001 0.93774 D28 -1.16186 0.00000 0.00000 -0.00012 -0.00012 -1.16198 D29 0.61719 0.00000 0.00000 0.00031 0.00031 0.61749 D30 -2.77749 0.00000 0.00000 0.00023 0.00023 -2.77726 D31 -2.96613 -0.00001 0.00000 -0.00024 -0.00024 -2.96638 D32 -0.07762 -0.00001 0.00000 -0.00032 -0.00032 -0.07794 D33 -1.13162 0.00000 0.00000 -0.00002 -0.00002 -1.13164 D34 1.75689 -0.00001 0.00000 -0.00009 -0.00009 1.75679 D35 -0.58440 0.00000 0.00000 -0.00041 -0.00041 -0.58481 D36 -2.76906 0.00000 0.00000 -0.00049 -0.00049 -2.76955 D37 1.51414 -0.00001 0.00000 -0.00054 -0.00054 1.51359 D38 2.98892 0.00001 0.00000 0.00013 0.00013 2.98905 D39 0.80425 0.00000 0.00000 0.00006 0.00006 0.80431 D40 -1.19573 0.00000 0.00000 0.00000 0.00000 -1.19573 D41 1.21050 0.00002 0.00000 -0.00002 -0.00002 1.21047 D42 -0.97417 0.00001 0.00000 -0.00010 -0.00010 -0.97427 D43 -2.97415 0.00001 0.00000 -0.00016 -0.00016 -2.97431 D44 -3.05583 0.00000 0.00000 0.00006 0.00006 -3.05576 D45 0.98305 -0.00001 0.00000 0.00001 0.00001 0.98306 D46 -0.95614 0.00000 0.00000 0.00018 0.00018 -0.95596 D47 1.11734 0.00000 0.00000 0.00005 0.00005 1.11739 D48 -1.12697 -0.00001 0.00000 0.00000 0.00000 -1.12697 D49 -3.06616 0.00000 0.00000 0.00017 0.00017 -3.06599 D50 -0.93847 0.00000 0.00000 0.00006 0.00006 -0.93841 D51 3.10040 0.00000 0.00000 0.00001 0.00001 3.10042 D52 1.16122 0.00000 0.00000 0.00018 0.00018 1.16140 D53 -0.00007 0.00000 0.00000 0.00029 0.00029 0.00022 D54 2.17825 0.00001 0.00000 0.00037 0.00037 2.17862 D55 -2.07524 0.00001 0.00000 0.00044 0.00044 -2.07480 D56 -2.17833 -0.00001 0.00000 0.00018 0.00018 -2.17815 D57 -0.00001 0.00000 0.00000 0.00026 0.00026 0.00026 D58 2.02969 0.00000 0.00000 0.00033 0.00033 2.03002 D59 2.07509 -0.00001 0.00000 0.00017 0.00017 2.07526 D60 -2.02978 0.00000 0.00000 0.00025 0.00025 -2.02953 D61 -0.00008 0.00000 0.00000 0.00032 0.00032 0.00024 D62 0.00042 0.00000 0.00000 -0.00004 -0.00004 0.00038 D63 1.79653 0.00002 0.00000 0.00061 0.00061 1.79714 D64 -1.82032 0.00002 0.00000 0.00042 0.00042 -1.81990 D65 -1.79565 -0.00001 0.00000 -0.00064 -0.00064 -1.79629 D66 0.00046 0.00000 0.00000 0.00001 0.00001 0.00048 D67 2.66679 0.00000 0.00000 -0.00018 -0.00018 2.66662 D68 1.82062 -0.00002 0.00000 -0.00040 -0.00040 1.82022 D69 -2.66645 0.00000 0.00000 0.00025 0.00025 -2.66620 D70 -0.00012 0.00000 0.00000 0.00006 0.00006 -0.00006 D71 1.83784 -0.00002 0.00000 -0.00040 -0.00040 1.83744 D72 -1.29543 -0.00001 0.00000 -0.00015 -0.00015 -1.29558 D73 -2.80052 -0.00001 0.00000 -0.00005 -0.00005 -2.80057 D74 0.34939 0.00001 0.00000 0.00021 0.00021 0.34959 D75 -0.09607 -0.00001 0.00000 -0.00033 -0.00033 -0.09639 D76 3.05384 0.00001 0.00000 -0.00007 -0.00007 3.05377 D77 -1.83816 0.00002 0.00000 0.00053 0.00053 -1.83762 D78 1.29498 0.00001 0.00000 0.00038 0.00038 1.29536 D79 0.09627 0.00000 0.00000 0.00023 0.00023 0.09650 D80 -3.05377 -0.00001 0.00000 0.00007 0.00007 -3.05370 D81 2.80020 0.00000 0.00000 0.00000 0.00000 2.80020 D82 -0.34985 -0.00001 0.00000 -0.00015 -0.00015 -0.35000 D83 -0.15896 -0.00001 0.00000 -0.00044 -0.00044 -0.15940 D84 2.99016 0.00000 0.00000 -0.00030 -0.00030 2.98986 D85 0.15888 0.00001 0.00000 0.00048 0.00048 0.15936 D86 -2.99012 0.00000 0.00000 0.00025 0.00025 -2.98986 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001435 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-8.097510D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4034 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.515 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2684 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3912 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5149 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,15) 2.2695 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0952 -DE/DX = 0.0 ! ! R13 R(7,9) 1.098 -DE/DX = 0.0 ! ! R14 R(7,10) 1.558 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0951 -DE/DX = 0.0 ! ! R16 R(10,12) 1.098 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0817 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3938 -DE/DX = 0.0001 ! ! R19 R(15,20) 1.4795 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0817 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4796 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2017 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4001 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2017 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5024 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0989 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7835 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.6035 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.9627 -DE/DX = 0.0 ! ! A6 A(1,2,17) 98.9591 -DE/DX = 0.0 ! ! A7 A(7,2,14) 116.6323 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.3426 -DE/DX = 0.0 ! ! A9 A(14,2,17) 98.6215 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.6093 -DE/DX = 0.0 ! ! A11 A(4,3,13) 118.967 -DE/DX = 0.0 ! ! A12 A(4,3,15) 98.9442 -DE/DX = 0.0 ! ! A13 A(10,3,13) 116.638 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.3163 -DE/DX = 0.0 ! ! A15 A(13,3,15) 98.6263 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5062 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7848 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.0969 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.5278 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.9999 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.782 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.6765 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.1946 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.3175 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.7823 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.529 -DE/DX = 0.0 ! ! A27 A(3,10,12) 107.0007 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.1968 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.3164 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.6729 -DE/DX = 0.0 ! ! A31 A(3,15,16) 89.7235 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.1315 -DE/DX = 0.0 ! ! A33 A(3,15,20) 97.8376 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.6894 -DE/DX = 0.0 ! ! A35 A(16,15,20) 120.0341 -DE/DX = 0.0 ! ! A36 A(17,15,20) 107.5029 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.1527 -DE/DX = 0.0 ! ! A38 A(2,17,18) 89.7137 -DE/DX = 0.0 ! ! A39 A(2,17,19) 97.8595 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.6853 -DE/DX = 0.0 ! ! A41 A(15,17,19) 107.4971 -DE/DX = 0.0 ! ! A42 A(18,17,19) 120.0294 -DE/DX = 0.0 ! ! A43 A(17,19,21) 107.4408 -DE/DX = 0.0 ! ! A44 A(17,19,23) 130.7705 -DE/DX = 0.0 ! ! A45 A(21,19,23) 121.787 -DE/DX = 0.0 ! ! A46 A(15,20,21) 107.438 -DE/DX = 0.0 ! ! A47 A(15,20,22) 130.7782 -DE/DX = 0.0 ! ! A48 A(21,20,22) 121.782 -DE/DX = 0.0 ! ! A49 A(19,21,20) 109.2844 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -35.3862 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.9636 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 64.8516 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 159.1285 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 4.4784 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -100.6336 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0155 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.5304 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.5476 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0018 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 158.6641 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -86.7419 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 33.496 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -46.1111 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 68.4829 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -171.2793 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.7923 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 170.3864 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.3758 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -56.3705 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 175.0431 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) 54.7445 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5272 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -64.0592 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) 175.6423 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -177.6845 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.7291 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) -66.5694 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 35.3621 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -159.1385 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -169.947 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -4.4476 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -64.8373 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 100.6621 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -33.4834 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -158.6555 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 86.7538 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 171.2524 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 46.0803 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -68.5104 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.3565 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.8156 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -170.4064 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -175.086 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 56.3245 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) -54.7828 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 64.0189 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5706 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) -175.6778 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.7704 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 177.6401 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) 66.5328 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.0039 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.8046 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -118.9023 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.809 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0005 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.2927 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 118.894 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.2976 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0044 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.024 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 102.9337 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) -104.2969 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -102.8831 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0266 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 152.7961 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) 104.314 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -152.7763 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) -0.0068 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) 105.3007 -DE/DX = 0.0 ! ! D72 D(3,15,20,22) -74.2229 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) -160.4581 -DE/DX = 0.0 ! ! D74 D(16,15,20,22) 20.0184 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) -5.5042 -DE/DX = 0.0 ! ! D76 D(17,15,20,22) 174.9722 -DE/DX = 0.0 ! ! D77 D(2,17,19,21) -105.3187 -DE/DX = 0.0 ! ! D78 D(2,17,19,23) 74.197 -DE/DX = 0.0 ! ! D79 D(15,17,19,21) 5.5161 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) -174.9682 -DE/DX = 0.0 ! ! D81 D(18,17,19,21) 160.4394 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) -20.0449 -DE/DX = 0.0 ! ! D83 D(17,19,21,20) -9.1077 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) 171.3238 -DE/DX = 0.0 ! ! D85 D(15,20,21,19) 9.1034 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) -171.321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998590 0.700002 1.469573 2 6 0 1.350423 1.365360 0.299489 3 6 0 1.351283 -1.365927 0.296434 4 6 0 0.998882 -0.703426 1.467914 5 1 0 0.509937 1.238709 2.276922 6 1 0 0.510434 -1.244267 2.273961 7 6 0 2.417884 0.780056 -0.602204 8 1 0 2.322274 1.177124 -1.618354 9 1 0 3.385586 1.143127 -0.231631 10 6 0 2.418325 -0.777975 -0.603976 11 1 0 2.322932 -1.172821 -1.621005 12 1 0 3.386277 -1.141325 -0.234297 13 1 0 1.196996 -2.440503 0.232258 14 1 0 1.195914 2.440062 0.238004 15 6 0 -0.371529 -0.695455 -1.020013 16 1 0 -0.011717 -1.340346 -1.810341 17 6 0 -0.371728 0.698312 -1.017687 18 1 0 -0.012444 1.345885 -1.806073 19 6 0 -1.479303 1.141541 -0.142482 20 6 0 -1.478785 -1.142039 -0.146231 21 8 0 -2.027365 -0.001289 0.452057 22 8 0 -1.901544 -2.243077 0.084313 23 8 0 -1.902421 2.241695 0.091606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391252 0.000000 3 C 2.401815 2.731289 0.000000 4 C 1.403430 2.401806 1.391208 0.000000 5 H 1.086645 2.152369 3.378509 2.159965 0.000000 6 H 2.159982 3.378501 2.152311 1.086648 2.482978 7 C 2.512581 1.514960 2.559381 2.915419 3.484249 8 H 3.393387 2.158252 3.328115 3.848751 4.296688 9 H 2.964490 2.115033 3.273010 3.463317 3.817241 10 C 2.915419 2.559404 1.514927 2.512589 4.001066 11 H 3.848769 3.328128 2.158232 3.393355 4.929124 12 H 3.463338 3.273087 2.115023 2.964613 4.499346 13 H 3.381285 3.809547 1.087490 2.140918 4.264891 14 H 2.140913 1.087492 3.809608 3.381275 2.463940 15 C 3.165844 2.992184 2.269504 2.840400 3.922723 16 H 3.992691 3.691565 2.509367 3.489117 4.861005 17 C 2.839760 2.268415 2.992786 3.165700 3.453087 18 H 3.488439 2.508222 3.692453 3.992673 4.117671 19 C 2.988918 2.872765 3.806870 3.484061 3.133693 20 C 3.484441 3.806590 2.873215 2.989428 3.936324 21 O 3.268570 3.646978 3.647152 3.268506 3.362384 22 O 4.357917 4.862345 3.375688 3.563334 4.769235 23 O 3.562510 3.375229 4.862457 4.357238 3.406033 6 7 8 9 10 6 H 0.000000 7 C 4.001071 0.000000 8 H 4.929099 1.095155 0.000000 9 H 4.499349 1.097995 1.747795 0.000000 10 C 3.484250 1.558032 2.204677 2.182858 0.000000 11 H 4.296629 2.204699 2.349947 2.902277 1.095149 12 H 3.817385 2.182852 2.902227 2.284454 1.098006 13 H 2.463919 3.543852 4.216425 4.224633 2.225967 14 H 4.264890 2.225934 2.511924 2.587906 3.543865 15 C 3.453885 3.183162 3.334837 4.256506 2.821911 16 H 4.118665 3.443640 3.438318 4.494622 2.770682 17 C 3.922598 2.821567 2.801376 3.864343 3.183548 18 H 4.860963 2.770551 2.348324 3.750544 3.444481 19 C 3.935776 3.940822 4.078167 4.865706 4.369098 20 C 3.134450 4.368797 4.689745 5.375070 3.940753 21 O 3.362254 4.634889 4.959296 5.574688 4.634933 22 O 3.407319 5.316774 5.695391 6.286488 4.613191 23 O 4.768278 4.613328 4.680312 5.410578 5.317056 11 12 13 14 15 11 H 0.000000 12 H 1.747758 0.000000 13 H 2.511839 2.588144 0.000000 14 H 4.216516 4.224582 4.880569 0.000000 15 C 2.801641 3.864875 2.659633 3.724373 0.000000 16 H 2.348297 3.750985 2.616017 4.466048 1.081651 17 C 3.335615 4.256826 3.724972 2.658563 1.393769 18 H 3.439783 4.495330 4.467020 2.614499 2.216732 19 C 4.690340 5.375293 4.487097 2.997952 2.317709 20 C 4.077862 4.865859 2.998177 4.486993 1.479509 21 O 4.959351 5.574790 4.049022 4.049141 2.321777 22 O 4.679717 5.410769 3.108346 5.616908 2.440412 23 O 5.696101 6.286602 5.616862 3.108129 3.493734 16 17 18 19 20 16 H 0.000000 17 C 2.216763 0.000000 18 H 2.686234 1.081660 0.000000 19 C 3.330965 1.479580 2.227323 0.000000 20 C 2.227303 2.317737 3.330915 2.283583 0.000000 21 O 3.312757 2.321793 3.312693 1.399967 1.400072 22 O 2.824196 3.493781 4.474695 3.418385 1.201732 23 O 4.474727 2.440406 2.824124 1.201734 3.418434 21 22 23 21 O 0.000000 22 O 2.275232 0.000000 23 O 2.275195 4.484778 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 -0.933060 -0.702236 1.460419 2 6 0 -1.310773 -1.365713 0.297357 3 6 0 -1.311182 1.365575 0.298570 4 6 0 -0.933122 0.701193 1.460949 5 1 0 -0.426799 -1.242277 2.255940 6 1 0 -0.426890 1.240701 2.256854 7 6 0 -2.397776 -0.778838 -0.579631 8 1 0 -2.324705 -1.174336 -1.598261 9 1 0 -3.357127 -1.142336 -0.188343 10 6 0 -2.397959 0.779194 -0.578970 11 1 0 -2.324975 1.175610 -1.597242 12 1 0 -3.357443 1.142117 -0.187439 13 1 0 -1.158145 2.440225 0.232674 14 1 0 -1.157865 -2.440343 0.230802 15 6 0 0.382011 0.696888 -1.056645 16 1 0 0.004955 1.343067 -1.837830 17 6 0 0.381996 -0.696881 -1.056491 18 1 0 0.005265 -1.343167 -1.837757 19 6 0 1.508544 -1.141646 -0.206650 20 6 0 1.508378 1.141937 -0.206835 21 8 0 2.069819 0.000169 0.377417 22 8 0 1.936334 2.242548 0.016029 23 8 0 1.936520 -2.242230 0.016325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241146 0.8477880 0.6467105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20129 -19.14545 -19.14544 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23148 -10.23146 -10.22560 -10.22504 -10.21706 Alpha occ. eigenvalues -- -10.21689 -10.20984 -10.20932 -1.12095 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87273 -0.81558 -0.77178 -0.77021 Alpha occ. eigenvalues -- -0.68413 -0.64121 -0.62292 -0.61481 -0.57390 Alpha occ. eigenvalues -- -0.53479 -0.50386 -0.49399 -0.48971 -0.47058 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43823 -0.43494 -0.42616 Alpha occ. eigenvalues -- -0.42027 -0.39956 -0.38856 -0.38175 -0.36455 Alpha occ. eigenvalues -- -0.35780 -0.34490 -0.31579 -0.29679 -0.27216 Alpha occ. eigenvalues -- -0.26655 -0.24224 Alpha virt. eigenvalues -- -0.06773 -0.05264 0.01827 0.05338 0.05759 Alpha virt. eigenvalues -- 0.09717 0.10261 0.10572 0.12020 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16668 0.17507 0.17704 Alpha virt. eigenvalues -- 0.19843 0.21248 0.22064 0.22444 0.25422 Alpha virt. eigenvalues -- 0.27492 0.27661 0.30574 0.32445 0.38999 Alpha virt. eigenvalues -- 0.39924 0.42227 0.44302 0.45569 0.46118 Alpha virt. eigenvalues -- 0.48471 0.49907 0.52366 0.54083 0.54213 Alpha virt. eigenvalues -- 0.55882 0.56257 0.57123 0.59323 0.61802 Alpha virt. eigenvalues -- 0.62013 0.63285 0.64371 0.65597 0.67820 Alpha virt. eigenvalues -- 0.70069 0.71692 0.72979 0.75260 0.77412 Alpha virt. eigenvalues -- 0.77516 0.78683 0.81831 0.82096 0.82288 Alpha virt. eigenvalues -- 0.82947 0.83579 0.84458 0.85553 0.86018 Alpha virt. eigenvalues -- 0.86571 0.87615 0.89295 0.90770 0.92062 Alpha virt. eigenvalues -- 0.94368 0.94389 0.97260 0.99761 1.03089 Alpha virt. eigenvalues -- 1.04349 1.04437 1.07566 1.07806 1.08159 Alpha virt. eigenvalues -- 1.14969 1.15944 1.18247 1.19671 1.23764 Alpha virt. eigenvalues -- 1.24283 1.31788 1.35105 1.35614 1.37414 Alpha virt. eigenvalues -- 1.38495 1.40382 1.43682 1.45286 1.48616 Alpha virt. eigenvalues -- 1.50191 1.51628 1.52381 1.61584 1.63363 Alpha virt. eigenvalues -- 1.69141 1.71400 1.72027 1.73009 1.76308 Alpha virt. eigenvalues -- 1.77754 1.77915 1.79647 1.80461 1.82045 Alpha virt. eigenvalues -- 1.82441 1.84882 1.86002 1.86510 1.89835 Alpha virt. eigenvalues -- 1.92876 1.95317 1.96033 1.98630 2.01085 Alpha virt. eigenvalues -- 2.04066 2.05353 2.07165 2.08649 2.08797 Alpha virt. eigenvalues -- 2.13525 2.14467 2.22491 2.22555 2.26003 Alpha virt. eigenvalues -- 2.26705 2.29465 2.29538 2.31462 2.37113 Alpha virt. eigenvalues -- 2.37557 2.38757 2.41446 2.42280 2.46735 Alpha virt. eigenvalues -- 2.52140 2.57987 2.58161 2.62358 2.64352 Alpha virt. eigenvalues -- 2.65798 2.67072 2.67369 2.69228 2.69759 Alpha virt. eigenvalues -- 2.72647 2.81369 2.83414 2.89751 2.92093 Alpha virt. eigenvalues -- 2.99343 3.03266 3.08484 3.14587 3.23704 Alpha virt. eigenvalues -- 4.03903 4.09589 4.10949 4.17766 4.30280 Alpha virt. eigenvalues -- 4.34192 4.40752 4.41723 4.50939 4.54862 Alpha virt. eigenvalues -- 4.55463 4.74075 4.93957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896256 0.546587 -0.042776 0.512054 0.372211 -0.045376 2 C 0.546587 4.989266 -0.021638 -0.042784 -0.047008 0.005496 3 C -0.042776 -0.021638 4.989060 0.546672 0.005497 -0.047008 4 C 0.512054 -0.042784 0.546672 4.896117 -0.045370 0.372212 5 H 0.372211 -0.047008 0.005497 -0.045370 0.557547 -0.006160 6 H -0.045376 0.005496 -0.047008 0.372212 -0.006160 0.557572 7 C -0.031224 0.372823 -0.031947 -0.028376 0.005057 -0.000087 8 H 0.003595 -0.033858 0.001401 0.000743 -0.000151 0.000012 9 H -0.005810 -0.035576 0.001681 0.001667 -0.000088 -0.000002 10 C -0.028378 -0.031940 0.372846 -0.031228 -0.000087 0.005058 11 H 0.000743 0.001400 -0.033844 0.003594 0.000012 -0.000151 12 H 0.001667 0.001682 -0.035586 -0.005810 -0.000002 -0.000088 13 H 0.006668 0.000226 0.364716 -0.038220 -0.000121 -0.006577 14 H -0.038221 0.364711 0.000227 0.006669 -0.006576 -0.000121 15 C -0.030021 -0.018700 0.100351 -0.003688 -0.000076 0.000664 16 H 0.000617 0.000942 -0.009850 0.000288 0.000007 -0.000073 17 C -0.003738 0.100467 -0.018665 -0.029998 0.000662 -0.000076 18 H 0.000289 -0.009890 0.000943 0.000618 -0.000073 0.000007 19 C -0.002567 -0.005525 0.000233 -0.000920 0.001557 -0.000066 20 C -0.000918 0.000233 -0.005485 -0.002567 -0.000066 0.001553 21 O 0.003590 -0.002026 -0.002027 0.003591 -0.000308 -0.000307 22 O 0.000145 0.000023 -0.002600 -0.002283 0.000002 0.000300 23 O -0.002287 -0.002596 0.000023 0.000145 0.000303 0.000002 7 8 9 10 11 12 1 C -0.031224 0.003595 -0.005810 -0.028378 0.000743 0.001667 2 C 0.372823 -0.033858 -0.035576 -0.031940 0.001400 0.001682 3 C -0.031947 0.001401 0.001681 0.372846 -0.033844 -0.035586 4 C -0.028376 0.000743 0.001667 -0.031228 0.003594 -0.005810 5 H 0.005057 -0.000151 -0.000088 -0.000087 0.000012 -0.000002 6 H -0.000087 0.000012 -0.000002 0.005058 -0.000151 -0.000088 7 C 5.061463 0.364420 0.375162 0.327487 -0.029481 -0.032120 8 H 0.364420 0.587159 -0.037947 -0.029484 -0.009560 0.004235 9 H 0.375162 -0.037947 0.570656 -0.032113 0.004234 -0.011443 10 C 0.327487 -0.029484 -0.032113 5.061438 0.364428 0.375155 11 H -0.029481 -0.009560 0.004234 0.364428 0.587132 -0.037952 12 H -0.032120 0.004235 -0.011443 0.375155 -0.037952 0.570687 13 H 0.004712 -0.000143 -0.000094 -0.045655 -0.001300 -0.000717 14 H -0.045651 -0.001297 -0.000721 0.004712 -0.000143 -0.000094 15 C -0.010345 0.001200 0.000186 -0.012688 -0.005198 0.002095 16 H -0.000388 -0.000243 0.000014 -0.003127 0.004552 0.000061 17 C -0.012733 -0.005197 0.002097 -0.010334 0.001199 0.000186 18 H -0.003138 0.004559 0.000061 -0.000388 -0.000243 0.000014 19 C 0.000743 0.000255 -0.000028 0.000133 -0.000019 0.000002 20 C 0.000133 -0.000019 0.000002 0.000738 0.000255 -0.000028 21 O -0.000007 0.000000 0.000000 -0.000007 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000089 0.000004 -0.000001 23 O 0.000089 0.000004 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.006668 -0.038221 -0.030021 0.000617 -0.003738 0.000289 2 C 0.000226 0.364711 -0.018700 0.000942 0.100467 -0.009890 3 C 0.364716 0.000227 0.100351 -0.009850 -0.018665 0.000943 4 C -0.038220 0.006669 -0.003688 0.000288 -0.029998 0.000618 5 H -0.000121 -0.006576 -0.000076 0.000007 0.000662 -0.000073 6 H -0.006577 -0.000121 0.000664 -0.000073 -0.000076 0.000007 7 C 0.004712 -0.045651 -0.010345 -0.000388 -0.012733 -0.003138 8 H -0.000143 -0.001297 0.001200 -0.000243 -0.005197 0.004559 9 H -0.000094 -0.000721 0.000186 0.000014 0.002097 0.000061 10 C -0.045655 0.004712 -0.012688 -0.003127 -0.010334 -0.000388 11 H -0.001300 -0.000143 -0.005198 0.004552 0.001199 -0.000243 12 H -0.000717 -0.000094 0.002095 0.000061 0.000186 0.000014 13 H 0.559449 -0.000004 -0.013609 -0.000240 0.001412 -0.000042 14 H -0.000004 0.559477 0.001418 -0.000042 -0.013637 -0.000244 15 C -0.013609 0.001418 5.396872 0.356148 0.368644 -0.030384 16 H -0.000240 -0.000042 0.356148 0.527661 -0.030393 -0.002601 17 C 0.001412 -0.013637 0.368644 -0.030393 5.397034 0.356139 18 H -0.000042 -0.000244 -0.030384 -0.002601 0.356139 0.527641 19 C -0.000021 -0.000210 -0.030404 0.003713 0.325352 -0.026616 20 C -0.000206 -0.000021 0.325465 -0.026625 -0.030392 0.003711 21 O 0.000071 0.000071 -0.099407 0.002654 -0.099411 0.002653 22 O 0.002781 0.000000 -0.074180 0.000415 0.003666 -0.000034 23 O 0.000000 0.002783 0.003667 -0.000034 -0.074187 0.000417 19 20 21 22 23 1 C -0.002567 -0.000918 0.003590 0.000145 -0.002287 2 C -0.005525 0.000233 -0.002026 0.000023 -0.002596 3 C 0.000233 -0.005485 -0.002027 -0.002600 0.000023 4 C -0.000920 -0.002567 0.003591 -0.002283 0.000145 5 H 0.001557 -0.000066 -0.000308 0.000002 0.000303 6 H -0.000066 0.001553 -0.000307 0.000300 0.000002 7 C 0.000743 0.000133 -0.000007 0.000000 0.000089 8 H 0.000255 -0.000019 0.000000 0.000000 0.000004 9 H -0.000028 0.000002 0.000000 0.000000 -0.000001 10 C 0.000133 0.000738 -0.000007 0.000089 0.000000 11 H -0.000019 0.000255 0.000000 0.000004 0.000000 12 H 0.000002 -0.000028 0.000000 -0.000001 0.000000 13 H -0.000021 -0.000206 0.000071 0.002781 0.000000 14 H -0.000210 -0.000021 0.000071 0.000000 0.002783 15 C -0.030404 0.325465 -0.099407 -0.074180 0.003667 16 H 0.003713 -0.026625 0.002654 0.000415 -0.000034 17 C 0.325352 -0.030392 -0.099411 0.003666 -0.074187 18 H -0.026616 0.003711 0.002653 -0.000034 0.000417 19 C 4.305776 -0.025539 0.215549 0.000060 0.610112 20 C -0.025539 4.305728 0.215480 0.610139 0.000061 21 O 0.215549 0.215480 8.360717 -0.065076 -0.065075 22 O 0.000060 0.610139 -0.065076 7.984647 -0.000027 23 O 0.610112 0.000061 -0.065075 -0.000027 7.984674 Mulliken charges: 1 1 C -0.113106 2 C -0.132316 3 C -0.132223 4 C -0.113125 5 H 0.163230 6 H 0.163215 7 C -0.286592 8 H 0.150315 9 H 0.168063 10 C -0.286656 11 H 0.150336 12 H 0.168060 13 H 0.166914 14 H 0.166913 15 C -0.228009 16 H 0.176545 17 C -0.228098 18 H 0.176602 19 C 0.628429 20 C 0.628367 21 O -0.470724 22 O -0.458070 23 O -0.458071 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050124 2 C 0.034596 3 C 0.034691 4 C 0.050090 7 C 0.031787 10 C 0.031740 15 C -0.051464 17 C -0.051496 19 C 0.628429 20 C 0.628367 21 O -0.470724 22 O -0.458070 23 O -0.458071 Electronic spatial extent (au): = 1919.8675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9142 Y= -0.0008 Z= -1.5523 Tot= 6.1146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1662 YY= -82.0828 ZZ= -69.1654 XY= -0.0018 XZ= -0.6945 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6947 YY= -4.6114 ZZ= 8.3061 XY= -0.0018 XZ= -0.6945 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8012 YYY= -0.0059 ZZZ= 1.7529 XYY= -27.6165 XXY= 0.0028 XXZ= -9.5788 XZZ= 7.9273 YZZ= 0.0001 YYZ= -1.0131 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.6417 YYYY= -846.9623 ZZZZ= -371.6925 XXXY= 0.0003 XXXZ= -3.5619 YYYX= -0.0147 YYYZ= 0.0107 ZZZX= 14.3894 ZZZY= -0.0029 XXYY= -393.4444 XXZZ= -282.7853 YYZZ= -183.2000 XXYZ= 0.0057 YYXZ= 1.2215 ZZXY= -0.0031 N-N= 8.133735740625D+02 E-N=-3.054118401278D+03 KE= 6.071006046238D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RB3LYP|6-31G(d)|C10H10O3|PW1413|18- Feb-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity integral=grid=ultrafine||PSRWENDOTSB3LYP||0,1|C,0.9985902575,0.7 000024657,1.4695732279|C,1.3504225216,1.3653595677,0.2994894878|C,1.35 12830602,-1.3659274438,0.2964340005|C,0.9988824301,-0.7034261185,1.467 9137435|H,0.5099369888,1.2387089912,2.2769216876|H,0.5104344699,-1.244 267006,2.2739614724|C,2.417883633,0.7800556229,-0.6022039392|H,2.32227 36364,1.1771241672,-1.6183538558|H,3.3855855639,1.1431272934,-0.231630 8355|C,2.4183247141,-0.7779748293,-0.6039760428|H,2.3229319781,-1.1728 208579,-1.6210054005|H,3.3862772011,-1.1413246409,-0.2342965595|H,1.19 69959768,-2.44050265,0.2322583351|H,1.1959142601,2.4400624176,0.238003 8469|C,-0.3715294185,-0.6954550903,-1.020013224|H,-0.0117167824,-1.340 346372,-1.8103412886|C,-0.3717280886,0.6983122774,-1.0176868457|H,-0.0 124436631,1.3458845823,-1.8060726313|C,-1.4793030187,1.141540558,-0.14 2482133|C,-1.4787849133,-1.1420391904,-0.1462310834|O,-2.0273648006,-0 .0012886477,0.4520573192|O,-1.9015437043,-2.2430768499,0.0843126698|O, -1.9024213021,2.2416947533,0.0916060486||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-612.6833957|RMSD=5.863e-009|RMSF=2.423e-005|Dipole=2.3127836 ,0.0017243,-0.6619544|Quadrupole=-2.7198032,-3.4284087,6.1482119,-0.00 23866,0.7128353,-0.016227|PG=C01 [X(C10H10O3)]||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 55 minutes 31.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 16:09:45 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOTSB3LYP.chk" --------------- PSRWENDOTSB3LYP --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9985902575,0.7000024657,1.4695732279 C,0,1.3504225216,1.3653595677,0.2994894878 C,0,1.3512830602,-1.3659274438,0.2964340005 C,0,0.9988824301,-0.7034261185,1.4679137435 H,0,0.5099369888,1.2387089912,2.2769216876 H,0,0.5104344699,-1.244267006,2.2739614724 C,0,2.417883633,0.7800556229,-0.6022039392 H,0,2.3222736364,1.1771241672,-1.6183538558 H,0,3.3855855639,1.1431272934,-0.2316308355 C,0,2.4183247141,-0.7779748293,-0.6039760428 H,0,2.3229319781,-1.1728208579,-1.6210054005 H,0,3.3862772011,-1.1413246409,-0.2342965595 H,0,1.1969959768,-2.44050265,0.2322583351 H,0,1.1959142601,2.4400624176,0.2380038469 C,0,-0.3715294185,-0.6954550903,-1.020013224 H,0,-0.0117167824,-1.340346372,-1.8103412886 C,0,-0.3717280886,0.6983122774,-1.0176868457 H,0,-0.0124436631,1.3458845823,-1.8060726313 C,0,-1.4793030187,1.141540558,-0.142482133 C,0,-1.4787849133,-1.1420391904,-0.1462310834 O,0,-2.0273648006,-0.0012886477,0.4520573192 O,0,-1.9015437043,-2.2430768499,0.0843126698 O,0,-1.9024213021,2.2416947533,0.0916060486 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4034 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.515 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2684 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3912 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5149 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.2695 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0952 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.098 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.558 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0951 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.098 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0817 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3938 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4795 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0817 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4796 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2017 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4001 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2017 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5024 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0989 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7835 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.6035 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 118.9627 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 98.9591 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 116.6323 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 94.3426 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 98.6215 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 119.6093 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 118.967 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 98.9442 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 116.638 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 94.3163 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 98.6263 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5062 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7848 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.0969 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.5278 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.9999 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.782 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.6765 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.1946 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.3175 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.7823 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.529 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 107.0007 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 111.1968 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.3164 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.6729 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 89.7235 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.1315 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 97.8376 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 126.6894 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 120.0341 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 107.5029 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.1527 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 89.7137 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 97.8595 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 126.6853 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 107.4971 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 120.0294 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 107.4408 calculate D2E/DX2 analytically ! ! A44 A(17,19,23) 130.7705 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 121.787 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 107.438 calculate D2E/DX2 analytically ! ! A47 A(15,20,22) 130.7782 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 121.782 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 109.2844 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -35.3862 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.9636 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 64.8516 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 159.1285 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 4.4784 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -100.6336 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0155 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -165.5304 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.5476 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0018 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 158.6641 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -86.7419 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 33.496 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -46.1111 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 68.4829 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -171.2793 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 55.7923 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 170.3864 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -69.3758 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -56.3705 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 175.0431 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) 54.7445 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 64.5272 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -64.0592 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) 175.6423 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -177.6845 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 53.7291 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) -66.5694 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 35.3621 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -159.1385 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -169.947 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -4.4476 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -64.8373 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 100.6621 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -33.4834 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -158.6555 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 86.7538 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 171.2524 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 46.0803 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -68.5104 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 69.3565 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -55.8156 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -170.4064 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -175.086 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 56.3245 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) -54.7828 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 64.0189 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -64.5706 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,20) -175.6778 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -53.7704 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 177.6401 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,20) 66.5328 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) -0.0039 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.8046 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -118.9023 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.809 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0005 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 116.2927 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 118.894 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -116.2976 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.0044 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.024 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 102.9337 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) -104.2969 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -102.8831 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0266 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) 152.7961 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) 104.314 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) -152.7763 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) -0.0068 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) 105.3007 calculate D2E/DX2 analytically ! ! D72 D(3,15,20,22) -74.2229 calculate D2E/DX2 analytically ! ! D73 D(16,15,20,21) -160.4581 calculate D2E/DX2 analytically ! ! D74 D(16,15,20,22) 20.0184 calculate D2E/DX2 analytically ! ! D75 D(17,15,20,21) -5.5042 calculate D2E/DX2 analytically ! ! D76 D(17,15,20,22) 174.9722 calculate D2E/DX2 analytically ! ! D77 D(2,17,19,21) -105.3187 calculate D2E/DX2 analytically ! ! D78 D(2,17,19,23) 74.197 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,21) 5.5161 calculate D2E/DX2 analytically ! ! D80 D(15,17,19,23) -174.9682 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,21) 160.4394 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,23) -20.0449 calculate D2E/DX2 analytically ! ! D83 D(17,19,21,20) -9.1077 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) 171.3238 calculate D2E/DX2 analytically ! ! D85 D(15,20,21,19) 9.1034 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) -171.321 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998590 0.700002 1.469573 2 6 0 1.350423 1.365360 0.299489 3 6 0 1.351283 -1.365927 0.296434 4 6 0 0.998882 -0.703426 1.467914 5 1 0 0.509937 1.238709 2.276922 6 1 0 0.510434 -1.244267 2.273961 7 6 0 2.417884 0.780056 -0.602204 8 1 0 2.322274 1.177124 -1.618354 9 1 0 3.385586 1.143127 -0.231631 10 6 0 2.418325 -0.777975 -0.603976 11 1 0 2.322932 -1.172821 -1.621005 12 1 0 3.386277 -1.141325 -0.234297 13 1 0 1.196996 -2.440503 0.232258 14 1 0 1.195914 2.440062 0.238004 15 6 0 -0.371529 -0.695455 -1.020013 16 1 0 -0.011717 -1.340346 -1.810341 17 6 0 -0.371728 0.698312 -1.017687 18 1 0 -0.012444 1.345885 -1.806073 19 6 0 -1.479303 1.141541 -0.142482 20 6 0 -1.478785 -1.142039 -0.146231 21 8 0 -2.027365 -0.001289 0.452057 22 8 0 -1.901544 -2.243077 0.084313 23 8 0 -1.902421 2.241695 0.091606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391252 0.000000 3 C 2.401815 2.731289 0.000000 4 C 1.403430 2.401806 1.391208 0.000000 5 H 1.086645 2.152369 3.378509 2.159965 0.000000 6 H 2.159982 3.378501 2.152311 1.086648 2.482978 7 C 2.512581 1.514960 2.559381 2.915419 3.484249 8 H 3.393387 2.158252 3.328115 3.848751 4.296688 9 H 2.964490 2.115033 3.273010 3.463317 3.817241 10 C 2.915419 2.559404 1.514927 2.512589 4.001066 11 H 3.848769 3.328128 2.158232 3.393355 4.929124 12 H 3.463338 3.273087 2.115023 2.964613 4.499346 13 H 3.381285 3.809547 1.087490 2.140918 4.264891 14 H 2.140913 1.087492 3.809608 3.381275 2.463940 15 C 3.165844 2.992184 2.269504 2.840400 3.922723 16 H 3.992691 3.691565 2.509367 3.489117 4.861005 17 C 2.839760 2.268415 2.992786 3.165700 3.453087 18 H 3.488439 2.508222 3.692453 3.992673 4.117671 19 C 2.988918 2.872765 3.806870 3.484061 3.133693 20 C 3.484441 3.806590 2.873215 2.989428 3.936324 21 O 3.268570 3.646978 3.647152 3.268506 3.362384 22 O 4.357917 4.862345 3.375688 3.563334 4.769235 23 O 3.562510 3.375229 4.862457 4.357238 3.406033 6 7 8 9 10 6 H 0.000000 7 C 4.001071 0.000000 8 H 4.929099 1.095155 0.000000 9 H 4.499349 1.097995 1.747795 0.000000 10 C 3.484250 1.558032 2.204677 2.182858 0.000000 11 H 4.296629 2.204699 2.349947 2.902277 1.095149 12 H 3.817385 2.182852 2.902227 2.284454 1.098006 13 H 2.463919 3.543852 4.216425 4.224633 2.225967 14 H 4.264890 2.225934 2.511924 2.587906 3.543865 15 C 3.453885 3.183162 3.334837 4.256506 2.821911 16 H 4.118665 3.443640 3.438318 4.494622 2.770682 17 C 3.922598 2.821567 2.801376 3.864343 3.183548 18 H 4.860963 2.770551 2.348324 3.750544 3.444481 19 C 3.935776 3.940822 4.078167 4.865706 4.369098 20 C 3.134450 4.368797 4.689745 5.375070 3.940753 21 O 3.362254 4.634889 4.959296 5.574688 4.634933 22 O 3.407319 5.316774 5.695391 6.286488 4.613191 23 O 4.768278 4.613328 4.680312 5.410578 5.317056 11 12 13 14 15 11 H 0.000000 12 H 1.747758 0.000000 13 H 2.511839 2.588144 0.000000 14 H 4.216516 4.224582 4.880569 0.000000 15 C 2.801641 3.864875 2.659633 3.724373 0.000000 16 H 2.348297 3.750985 2.616017 4.466048 1.081651 17 C 3.335615 4.256826 3.724972 2.658563 1.393769 18 H 3.439783 4.495330 4.467020 2.614499 2.216732 19 C 4.690340 5.375293 4.487097 2.997952 2.317709 20 C 4.077862 4.865859 2.998177 4.486993 1.479509 21 O 4.959351 5.574790 4.049022 4.049141 2.321777 22 O 4.679717 5.410769 3.108346 5.616908 2.440412 23 O 5.696101 6.286602 5.616862 3.108129 3.493734 16 17 18 19 20 16 H 0.000000 17 C 2.216763 0.000000 18 H 2.686234 1.081660 0.000000 19 C 3.330965 1.479580 2.227323 0.000000 20 C 2.227303 2.317737 3.330915 2.283583 0.000000 21 O 3.312757 2.321793 3.312693 1.399967 1.400072 22 O 2.824196 3.493781 4.474695 3.418385 1.201732 23 O 4.474727 2.440406 2.824124 1.201734 3.418434 21 22 23 21 O 0.000000 22 O 2.275232 0.000000 23 O 2.275195 4.484778 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 -0.933060 -0.702236 1.460419 2 6 0 -1.310773 -1.365713 0.297357 3 6 0 -1.311182 1.365575 0.298570 4 6 0 -0.933122 0.701193 1.460949 5 1 0 -0.426799 -1.242277 2.255940 6 1 0 -0.426890 1.240701 2.256854 7 6 0 -2.397776 -0.778838 -0.579631 8 1 0 -2.324705 -1.174336 -1.598261 9 1 0 -3.357127 -1.142336 -0.188343 10 6 0 -2.397959 0.779194 -0.578970 11 1 0 -2.324975 1.175610 -1.597242 12 1 0 -3.357443 1.142117 -0.187439 13 1 0 -1.158145 2.440225 0.232674 14 1 0 -1.157865 -2.440343 0.230802 15 6 0 0.382011 0.696888 -1.056645 16 1 0 0.004955 1.343067 -1.837830 17 6 0 0.381996 -0.696881 -1.056491 18 1 0 0.005265 -1.343167 -1.837757 19 6 0 1.508544 -1.141646 -0.206650 20 6 0 1.508378 1.141937 -0.206835 21 8 0 2.069819 0.000169 0.377417 22 8 0 1.936334 2.242548 0.016029 23 8 0 1.936520 -2.242230 0.016325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241146 0.8477880 0.6467105 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3735740625 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683395659 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.46D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D+01 6.83D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.45D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.87D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-08 1.64D-05. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.50D-12 3.27D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.48D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 110.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20129 -19.14545 -19.14544 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23148 -10.23146 -10.22560 -10.22504 -10.21706 Alpha occ. eigenvalues -- -10.21689 -10.20984 -10.20932 -1.12095 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87273 -0.81558 -0.77178 -0.77021 Alpha occ. eigenvalues -- -0.68413 -0.64122 -0.62292 -0.61481 -0.57390 Alpha occ. eigenvalues -- -0.53479 -0.50386 -0.49399 -0.48971 -0.47058 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43823 -0.43494 -0.42616 Alpha occ. eigenvalues -- -0.42027 -0.39956 -0.38856 -0.38175 -0.36455 Alpha occ. eigenvalues -- -0.35780 -0.34490 -0.31579 -0.29679 -0.27216 Alpha occ. eigenvalues -- -0.26655 -0.24224 Alpha virt. eigenvalues -- -0.06773 -0.05264 0.01827 0.05338 0.05759 Alpha virt. eigenvalues -- 0.09717 0.10261 0.10572 0.12020 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16668 0.17507 0.17704 Alpha virt. eigenvalues -- 0.19843 0.21248 0.22064 0.22444 0.25422 Alpha virt. eigenvalues -- 0.27492 0.27661 0.30574 0.32445 0.38999 Alpha virt. eigenvalues -- 0.39924 0.42227 0.44302 0.45569 0.46118 Alpha virt. eigenvalues -- 0.48471 0.49907 0.52366 0.54083 0.54213 Alpha virt. eigenvalues -- 0.55882 0.56257 0.57123 0.59323 0.61802 Alpha virt. eigenvalues -- 0.62013 0.63285 0.64371 0.65597 0.67820 Alpha virt. eigenvalues -- 0.70069 0.71692 0.72979 0.75260 0.77412 Alpha virt. eigenvalues -- 0.77516 0.78683 0.81830 0.82096 0.82288 Alpha virt. eigenvalues -- 0.82947 0.83579 0.84458 0.85553 0.86018 Alpha virt. eigenvalues -- 0.86571 0.87615 0.89295 0.90770 0.92062 Alpha virt. eigenvalues -- 0.94368 0.94389 0.97260 0.99761 1.03089 Alpha virt. eigenvalues -- 1.04349 1.04437 1.07566 1.07806 1.08159 Alpha virt. eigenvalues -- 1.14969 1.15944 1.18247 1.19671 1.23764 Alpha virt. eigenvalues -- 1.24283 1.31788 1.35105 1.35614 1.37414 Alpha virt. eigenvalues -- 1.38495 1.40382 1.43682 1.45286 1.48616 Alpha virt. eigenvalues -- 1.50191 1.51628 1.52381 1.61584 1.63363 Alpha virt. eigenvalues -- 1.69141 1.71400 1.72027 1.73009 1.76308 Alpha virt. eigenvalues -- 1.77754 1.77915 1.79647 1.80461 1.82045 Alpha virt. eigenvalues -- 1.82441 1.84882 1.86002 1.86510 1.89835 Alpha virt. eigenvalues -- 1.92876 1.95317 1.96033 1.98630 2.01085 Alpha virt. eigenvalues -- 2.04066 2.05353 2.07165 2.08649 2.08797 Alpha virt. eigenvalues -- 2.13525 2.14467 2.22491 2.22555 2.26003 Alpha virt. eigenvalues -- 2.26705 2.29465 2.29538 2.31462 2.37113 Alpha virt. eigenvalues -- 2.37557 2.38757 2.41446 2.42280 2.46735 Alpha virt. eigenvalues -- 2.52140 2.57987 2.58161 2.62358 2.64352 Alpha virt. eigenvalues -- 2.65798 2.67072 2.67369 2.69228 2.69759 Alpha virt. eigenvalues -- 2.72647 2.81369 2.83414 2.89751 2.92093 Alpha virt. eigenvalues -- 2.99343 3.03266 3.08484 3.14587 3.23704 Alpha virt. eigenvalues -- 4.03903 4.09589 4.10949 4.17766 4.30280 Alpha virt. eigenvalues -- 4.34192 4.40752 4.41723 4.50939 4.54862 Alpha virt. eigenvalues -- 4.55463 4.74075 4.93957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896258 0.546587 -0.042777 0.512054 0.372211 -0.045376 2 C 0.546587 4.989267 -0.021638 -0.042784 -0.047008 0.005496 3 C -0.042777 -0.021638 4.989059 0.546672 0.005497 -0.047008 4 C 0.512054 -0.042784 0.546672 4.896116 -0.045370 0.372212 5 H 0.372211 -0.047008 0.005497 -0.045370 0.557546 -0.006160 6 H -0.045376 0.005496 -0.047008 0.372212 -0.006160 0.557571 7 C -0.031224 0.372823 -0.031947 -0.028376 0.005057 -0.000087 8 H 0.003595 -0.033858 0.001401 0.000743 -0.000151 0.000012 9 H -0.005810 -0.035576 0.001681 0.001667 -0.000088 -0.000002 10 C -0.028378 -0.031940 0.372846 -0.031228 -0.000087 0.005058 11 H 0.000743 0.001400 -0.033844 0.003594 0.000012 -0.000151 12 H 0.001667 0.001682 -0.035586 -0.005810 -0.000002 -0.000088 13 H 0.006668 0.000226 0.364716 -0.038220 -0.000121 -0.006577 14 H -0.038221 0.364711 0.000227 0.006669 -0.006576 -0.000121 15 C -0.030021 -0.018700 0.100351 -0.003688 -0.000076 0.000664 16 H 0.000617 0.000942 -0.009850 0.000288 0.000007 -0.000073 17 C -0.003739 0.100467 -0.018665 -0.029998 0.000662 -0.000076 18 H 0.000289 -0.009890 0.000943 0.000618 -0.000073 0.000007 19 C -0.002567 -0.005525 0.000233 -0.000920 0.001557 -0.000066 20 C -0.000918 0.000233 -0.005485 -0.002567 -0.000066 0.001553 21 O 0.003590 -0.002026 -0.002027 0.003591 -0.000308 -0.000307 22 O 0.000145 0.000023 -0.002600 -0.002283 0.000002 0.000300 23 O -0.002287 -0.002596 0.000023 0.000145 0.000303 0.000002 7 8 9 10 11 12 1 C -0.031224 0.003595 -0.005810 -0.028378 0.000743 0.001667 2 C 0.372823 -0.033858 -0.035576 -0.031940 0.001400 0.001682 3 C -0.031947 0.001401 0.001681 0.372846 -0.033844 -0.035586 4 C -0.028376 0.000743 0.001667 -0.031228 0.003594 -0.005810 5 H 0.005057 -0.000151 -0.000088 -0.000087 0.000012 -0.000002 6 H -0.000087 0.000012 -0.000002 0.005058 -0.000151 -0.000088 7 C 5.061463 0.364420 0.375162 0.327487 -0.029481 -0.032120 8 H 0.364420 0.587158 -0.037947 -0.029484 -0.009560 0.004235 9 H 0.375162 -0.037947 0.570656 -0.032113 0.004234 -0.011443 10 C 0.327487 -0.029484 -0.032113 5.061438 0.364428 0.375155 11 H -0.029481 -0.009560 0.004234 0.364428 0.587132 -0.037952 12 H -0.032120 0.004235 -0.011443 0.375155 -0.037952 0.570687 13 H 0.004712 -0.000143 -0.000094 -0.045655 -0.001300 -0.000717 14 H -0.045651 -0.001297 -0.000721 0.004712 -0.000143 -0.000094 15 C -0.010345 0.001200 0.000186 -0.012688 -0.005198 0.002095 16 H -0.000388 -0.000243 0.000014 -0.003127 0.004552 0.000061 17 C -0.012733 -0.005197 0.002097 -0.010334 0.001199 0.000186 18 H -0.003138 0.004559 0.000061 -0.000388 -0.000243 0.000014 19 C 0.000743 0.000255 -0.000028 0.000133 -0.000019 0.000002 20 C 0.000133 -0.000019 0.000002 0.000738 0.000255 -0.000028 21 O -0.000007 0.000000 0.000000 -0.000007 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000089 0.000004 -0.000001 23 O 0.000089 0.000004 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.006668 -0.038221 -0.030021 0.000617 -0.003739 0.000289 2 C 0.000226 0.364711 -0.018700 0.000942 0.100467 -0.009890 3 C 0.364716 0.000227 0.100351 -0.009850 -0.018665 0.000943 4 C -0.038220 0.006669 -0.003688 0.000288 -0.029998 0.000618 5 H -0.000121 -0.006576 -0.000076 0.000007 0.000662 -0.000073 6 H -0.006577 -0.000121 0.000664 -0.000073 -0.000076 0.000007 7 C 0.004712 -0.045651 -0.010345 -0.000388 -0.012733 -0.003138 8 H -0.000143 -0.001297 0.001200 -0.000243 -0.005197 0.004559 9 H -0.000094 -0.000721 0.000186 0.000014 0.002097 0.000061 10 C -0.045655 0.004712 -0.012688 -0.003127 -0.010334 -0.000388 11 H -0.001300 -0.000143 -0.005198 0.004552 0.001199 -0.000243 12 H -0.000717 -0.000094 0.002095 0.000061 0.000186 0.000014 13 H 0.559449 -0.000004 -0.013609 -0.000240 0.001412 -0.000042 14 H -0.000004 0.559477 0.001418 -0.000042 -0.013637 -0.000244 15 C -0.013609 0.001418 5.396871 0.356148 0.368644 -0.030384 16 H -0.000240 -0.000042 0.356148 0.527661 -0.030393 -0.002601 17 C 0.001412 -0.013637 0.368644 -0.030393 5.397035 0.356139 18 H -0.000042 -0.000244 -0.030384 -0.002601 0.356139 0.527641 19 C -0.000021 -0.000210 -0.030404 0.003713 0.325352 -0.026616 20 C -0.000206 -0.000021 0.325465 -0.026625 -0.030392 0.003711 21 O 0.000071 0.000071 -0.099407 0.002654 -0.099411 0.002653 22 O 0.002781 0.000000 -0.074180 0.000415 0.003666 -0.000034 23 O 0.000000 0.002783 0.003667 -0.000034 -0.074187 0.000417 19 20 21 22 23 1 C -0.002567 -0.000918 0.003590 0.000145 -0.002287 2 C -0.005525 0.000233 -0.002026 0.000023 -0.002596 3 C 0.000233 -0.005485 -0.002027 -0.002600 0.000023 4 C -0.000920 -0.002567 0.003591 -0.002283 0.000145 5 H 0.001557 -0.000066 -0.000308 0.000002 0.000303 6 H -0.000066 0.001553 -0.000307 0.000300 0.000002 7 C 0.000743 0.000133 -0.000007 0.000000 0.000089 8 H 0.000255 -0.000019 0.000000 0.000000 0.000004 9 H -0.000028 0.000002 0.000000 0.000000 -0.000001 10 C 0.000133 0.000738 -0.000007 0.000089 0.000000 11 H -0.000019 0.000255 0.000000 0.000004 0.000000 12 H 0.000002 -0.000028 0.000000 -0.000001 0.000000 13 H -0.000021 -0.000206 0.000071 0.002781 0.000000 14 H -0.000210 -0.000021 0.000071 0.000000 0.002783 15 C -0.030404 0.325465 -0.099407 -0.074180 0.003667 16 H 0.003713 -0.026625 0.002654 0.000415 -0.000034 17 C 0.325352 -0.030392 -0.099411 0.003666 -0.074187 18 H -0.026616 0.003711 0.002653 -0.000034 0.000417 19 C 4.305775 -0.025539 0.215549 0.000060 0.610112 20 C -0.025539 4.305728 0.215479 0.610139 0.000061 21 O 0.215549 0.215479 8.360717 -0.065076 -0.065075 22 O 0.000060 0.610139 -0.065076 7.984647 -0.000027 23 O 0.610112 0.000061 -0.065075 -0.000027 7.984674 Mulliken charges: 1 1 C -0.113108 2 C -0.132317 3 C -0.132222 4 C -0.113125 5 H 0.163230 6 H 0.163215 7 C -0.286592 8 H 0.150315 9 H 0.168063 10 C -0.286655 11 H 0.150336 12 H 0.168060 13 H 0.166914 14 H 0.166913 15 C -0.228009 16 H 0.176545 17 C -0.228098 18 H 0.176602 19 C 0.628430 20 C 0.628368 21 O -0.470725 22 O -0.458070 23 O -0.458071 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050122 2 C 0.034596 3 C 0.034691 4 C 0.050090 7 C 0.031787 10 C 0.031741 15 C -0.051463 17 C -0.051496 19 C 0.628430 20 C 0.628368 21 O -0.470725 22 O -0.458070 23 O -0.458071 APT charges: 1 1 C -0.096454 2 C 0.114366 3 C 0.114677 4 C -0.096514 5 H 0.048100 6 H 0.048077 7 C 0.074695 8 H -0.020130 9 H -0.024312 10 C 0.074609 11 H -0.020102 12 H -0.024326 13 H 0.003891 14 H 0.003902 15 C -0.141122 16 H 0.043586 17 C -0.140522 18 H 0.043548 19 C 1.079460 20 C 1.079763 21 O -0.752001 22 O -0.706658 23 O -0.706533 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048354 2 C 0.118268 3 C 0.118568 4 C -0.048437 7 C 0.030254 10 C 0.030180 15 C -0.097536 17 C -0.096974 19 C 1.079460 20 C 1.079763 21 O -0.752001 22 O -0.706658 23 O -0.706533 Electronic spatial extent (au): = 1919.8675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9142 Y= -0.0008 Z= -1.5523 Tot= 6.1145 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1662 YY= -82.0828 ZZ= -69.1654 XY= -0.0018 XZ= -0.6945 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6948 YY= -4.6114 ZZ= 8.3061 XY= -0.0018 XZ= -0.6945 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8012 YYY= -0.0059 ZZZ= 1.7529 XYY= -27.6165 XXY= 0.0028 XXZ= -9.5788 XZZ= 7.9273 YZZ= 0.0001 YYZ= -1.0131 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.6416 YYYY= -846.9623 ZZZZ= -371.6924 XXXY= 0.0003 XXXZ= -3.5619 YYYX= -0.0147 YYYZ= 0.0107 ZZZX= 14.3894 ZZZY= -0.0029 XXYY= -393.4444 XXZZ= -282.7853 YYZZ= -183.2000 XXYZ= 0.0057 YYXZ= 1.2215 ZZXY= -0.0031 N-N= 8.133735740625D+02 E-N=-3.054118409910D+03 KE= 6.071006070578D+02 Exact polarizability: 116.718 0.003 120.944 -1.880 -0.003 93.061 Approx polarizability: 182.065 0.018 232.726 -16.695 -0.019 170.732 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -446.7309 -3.2434 -0.0006 0.0012 0.0012 5.8925 Low frequencies --- 7.1233 57.9512 119.0146 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2972439 24.0698338 7.2880525 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -446.7308 57.9505 119.0144 Red. masses -- 7.5550 4.3186 6.1673 Frc consts -- 0.8883 0.0085 0.0515 IR Inten -- 1.4535 1.2533 0.1829 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.02 0.05 0.15 0.06 -0.09 0.05 0.04 2 6 0.28 0.09 -0.24 0.05 0.02 0.14 -0.17 0.03 0.09 3 6 0.28 -0.09 -0.24 -0.05 0.02 -0.14 0.17 0.03 -0.09 4 6 0.01 -0.06 0.02 -0.05 0.15 -0.06 0.10 0.05 -0.04 5 1 -0.23 -0.01 0.12 0.09 0.26 0.10 -0.18 0.03 0.08 6 1 -0.23 0.01 0.12 -0.09 0.26 -0.10 0.18 0.03 -0.09 7 6 0.01 0.00 -0.01 -0.01 -0.11 0.13 -0.03 0.12 -0.03 8 1 -0.13 0.01 -0.02 -0.10 -0.28 0.19 0.08 0.15 -0.03 9 1 0.10 -0.02 0.17 0.02 -0.03 0.27 -0.10 0.15 -0.18 10 6 0.01 0.00 -0.01 0.01 -0.11 -0.13 0.03 0.12 0.03 11 1 -0.13 -0.01 -0.02 0.10 -0.28 -0.19 -0.08 0.15 0.03 12 1 0.10 0.02 0.17 -0.02 -0.03 -0.27 0.10 0.15 0.18 13 1 0.16 -0.07 -0.14 -0.12 0.03 -0.22 0.31 0.00 -0.15 14 1 0.16 0.07 -0.14 0.12 0.03 0.22 -0.31 0.00 0.15 15 6 -0.27 0.08 0.25 0.01 0.05 0.04 -0.04 -0.15 -0.02 16 1 0.13 -0.07 -0.08 0.07 0.10 0.04 -0.03 -0.20 -0.07 17 6 -0.27 -0.08 0.25 -0.01 0.05 -0.04 0.04 -0.15 0.02 18 1 0.13 0.07 -0.08 -0.07 0.10 -0.04 0.03 -0.20 0.07 19 6 -0.04 -0.01 0.02 -0.01 -0.02 -0.09 0.10 -0.06 -0.03 20 6 -0.04 0.01 0.02 0.01 -0.02 0.09 -0.11 -0.06 0.03 21 8 -0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 0.00 0.00 22 8 0.01 0.00 -0.01 0.01 -0.04 0.20 -0.29 0.00 0.11 23 8 0.01 0.00 -0.01 -0.01 -0.04 -0.20 0.28 0.00 -0.11 4 5 6 A A A Frequencies -- 126.3466 164.6805 175.9186 Red. masses -- 6.9599 4.2179 15.0888 Frc consts -- 0.0655 0.0674 0.2751 IR Inten -- 4.0860 0.0442 2.3681 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 -0.09 0.06 0.11 -0.03 0.06 0.00 -0.01 2 6 0.14 0.00 -0.06 0.21 0.12 -0.09 0.02 0.00 0.00 3 6 0.14 0.00 -0.06 -0.21 0.12 0.09 0.02 0.00 0.00 4 6 0.26 0.00 -0.09 -0.06 0.11 0.03 0.06 0.00 -0.01 5 1 0.36 0.00 -0.15 0.09 0.13 -0.03 0.08 0.00 -0.02 6 1 0.36 0.00 -0.15 -0.09 0.13 0.03 0.08 0.00 -0.02 7 6 0.04 0.00 0.07 0.14 0.03 -0.09 0.00 0.00 0.03 8 1 -0.07 0.00 0.06 0.29 0.17 -0.14 -0.02 0.00 0.02 9 1 0.09 0.00 0.17 0.19 -0.19 -0.20 0.01 0.00 0.05 10 6 0.04 0.00 0.07 -0.14 0.03 0.09 0.00 0.00 0.02 11 1 -0.06 0.00 0.06 -0.29 0.17 0.14 -0.02 0.00 0.02 12 1 0.09 0.00 0.17 -0.19 -0.19 0.20 0.01 0.00 0.04 13 1 0.15 -0.01 -0.08 -0.23 0.12 0.07 -0.01 0.01 0.01 14 1 0.15 0.01 -0.08 0.23 0.12 -0.07 -0.01 -0.01 0.01 15 6 0.03 0.00 -0.17 0.04 -0.08 -0.07 0.00 0.00 -0.03 16 1 0.06 0.01 -0.17 -0.01 -0.10 -0.05 0.09 -0.02 -0.09 17 6 0.03 0.00 -0.17 -0.04 -0.08 0.07 0.00 0.00 -0.03 18 1 0.06 -0.01 -0.17 0.01 -0.10 0.05 0.09 0.02 -0.09 19 6 -0.11 -0.01 0.01 0.03 -0.06 0.02 -0.08 0.02 0.06 20 6 -0.11 0.01 0.01 -0.03 -0.06 -0.02 -0.08 -0.02 0.06 21 8 -0.20 0.00 0.08 0.00 -0.07 0.00 -0.53 0.00 0.55 22 8 -0.21 0.01 0.15 -0.05 -0.06 0.03 0.26 -0.08 -0.30 23 8 -0.21 -0.01 0.15 0.05 -0.06 -0.03 0.26 0.08 -0.30 7 8 9 A A A Frequencies -- 201.3250 240.5585 364.3089 Red. masses -- 2.1223 3.8739 3.2460 Frc consts -- 0.0507 0.1321 0.2538 IR Inten -- 1.1025 2.7555 0.1503 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.04 -0.07 0.00 0.14 0.17 0.00 -0.06 2 6 0.06 0.03 -0.09 0.08 -0.01 0.10 -0.10 -0.02 0.05 3 6 -0.06 0.03 0.09 0.08 0.01 0.10 -0.10 0.02 0.05 4 6 -0.06 -0.03 0.04 -0.07 0.00 0.14 0.17 0.00 -0.06 5 1 0.11 -0.05 -0.09 -0.20 0.00 0.23 0.36 -0.01 -0.19 6 1 -0.11 -0.05 0.09 -0.20 0.00 0.23 0.36 0.01 -0.19 7 6 -0.08 0.06 0.10 0.23 0.00 -0.08 0.03 0.00 -0.11 8 1 -0.39 -0.07 0.13 0.40 0.00 -0.07 0.23 0.00 -0.09 9 1 -0.01 0.21 0.42 0.15 0.01 -0.26 -0.05 -0.01 -0.30 10 6 0.08 0.06 -0.10 0.23 0.00 -0.08 0.03 0.00 -0.11 11 1 0.39 -0.07 -0.13 0.40 0.00 -0.07 0.23 0.00 -0.09 12 1 0.01 0.22 -0.42 0.15 -0.01 -0.26 -0.05 0.01 -0.30 13 1 -0.05 0.03 0.14 0.09 0.00 0.12 -0.17 0.03 0.08 14 1 0.05 0.03 -0.14 0.10 0.00 0.12 -0.17 -0.03 0.08 15 6 0.03 -0.05 -0.04 -0.03 -0.01 -0.04 -0.09 -0.01 0.15 16 1 -0.01 -0.05 -0.02 -0.08 0.01 0.00 -0.11 0.00 0.18 17 6 -0.03 -0.05 0.04 -0.03 0.01 -0.04 -0.09 0.01 0.15 18 1 0.01 -0.05 0.02 -0.08 -0.01 0.00 -0.11 0.00 0.17 19 6 0.02 -0.01 0.02 -0.06 0.00 -0.04 -0.03 0.00 0.05 20 6 -0.02 -0.01 -0.02 -0.06 0.00 -0.04 -0.03 0.00 0.05 21 8 0.00 0.00 0.00 -0.07 0.00 -0.02 0.05 0.00 0.01 22 8 -0.06 0.00 -0.01 -0.10 0.02 -0.06 -0.03 0.02 -0.05 23 8 0.06 0.00 0.01 -0.10 -0.02 -0.06 -0.03 -0.02 -0.05 10 11 12 A A A Frequencies -- 408.5191 415.5473 537.5606 Red. masses -- 9.3491 6.2904 4.5614 Frc consts -- 0.9193 0.6400 0.7766 IR Inten -- 7.9820 1.1059 0.4518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 0.11 0.02 -0.03 0.06 0.16 -0.20 2 6 0.05 0.00 -0.06 0.02 0.02 0.03 -0.13 0.03 -0.09 3 6 0.05 0.00 -0.06 -0.02 0.02 -0.03 0.13 0.03 0.09 4 6 -0.06 0.00 -0.02 -0.11 0.02 0.03 -0.06 0.16 0.20 5 1 -0.10 0.01 0.01 0.23 0.07 -0.07 0.23 0.06 -0.38 6 1 -0.10 -0.01 0.01 -0.23 0.07 0.07 -0.23 0.06 0.38 7 6 -0.05 0.00 0.06 0.04 0.08 0.02 -0.15 -0.16 -0.11 8 1 -0.20 0.00 0.05 0.02 0.06 0.03 -0.11 -0.10 -0.13 9 1 0.02 0.00 0.22 0.04 0.07 0.03 -0.21 -0.10 -0.18 10 6 -0.05 0.00 0.06 -0.04 0.08 -0.02 0.15 -0.16 0.11 11 1 -0.20 0.00 0.05 -0.03 0.06 -0.03 0.11 -0.10 0.13 12 1 0.02 0.00 0.22 -0.04 0.07 -0.03 0.21 -0.10 0.18 13 1 0.12 -0.02 -0.11 -0.04 0.04 0.04 -0.06 0.05 -0.08 14 1 0.12 0.02 -0.11 0.04 0.04 -0.04 0.06 0.05 0.08 15 6 0.18 -0.02 0.08 -0.25 0.03 0.29 0.02 0.02 0.01 16 1 0.26 0.01 0.07 -0.20 0.15 0.36 0.04 0.04 0.02 17 6 0.18 0.02 0.08 0.25 0.03 -0.29 -0.02 0.02 -0.01 18 1 0.26 -0.01 0.07 0.20 0.15 -0.36 -0.04 0.04 -0.02 19 6 0.08 -0.02 0.09 0.12 -0.07 -0.13 -0.01 -0.02 0.00 20 6 0.08 0.02 0.09 -0.12 -0.07 0.13 0.01 -0.02 0.00 21 8 0.20 0.00 0.24 0.00 -0.06 0.00 0.00 -0.03 0.00 22 8 -0.26 0.22 -0.25 -0.03 -0.06 -0.14 -0.03 0.00 -0.02 23 8 -0.26 -0.22 -0.25 0.03 -0.06 0.14 0.03 0.00 0.02 13 14 15 A A A Frequencies -- 552.3616 591.8798 600.1798 Red. masses -- 3.0675 5.9840 4.8060 Frc consts -- 0.5514 1.2351 1.0200 IR Inten -- 0.4208 0.1620 5.9060 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.04 -0.03 0.10 0.03 0.21 -0.08 0.05 -0.03 2 6 -0.07 -0.05 0.10 -0.02 0.32 0.01 0.01 0.02 -0.05 3 6 0.07 -0.05 -0.10 -0.02 -0.32 0.01 -0.01 0.02 0.05 4 6 -0.23 -0.04 0.03 0.10 -0.03 0.21 0.08 0.05 0.03 5 1 0.49 0.04 -0.14 0.06 -0.21 0.07 -0.16 -0.01 -0.01 6 1 -0.49 0.04 0.14 0.06 0.21 0.07 0.16 -0.01 0.01 7 6 0.02 0.08 0.02 -0.16 0.06 -0.13 -0.03 -0.03 -0.02 8 1 0.21 0.09 0.03 0.08 -0.04 -0.07 -0.15 -0.05 -0.02 9 1 -0.06 0.06 -0.19 -0.13 -0.11 -0.21 0.01 -0.01 0.11 10 6 -0.02 0.08 -0.02 -0.16 -0.06 -0.13 0.03 -0.03 0.01 11 1 -0.21 0.09 -0.03 0.08 0.04 -0.07 0.15 -0.05 0.02 12 1 0.06 0.06 0.19 -0.13 0.11 -0.21 -0.02 0.00 -0.11 13 1 0.05 -0.04 0.02 -0.12 -0.30 0.01 0.00 0.01 -0.04 14 1 -0.05 -0.04 -0.02 -0.12 0.30 0.01 -0.01 0.01 0.04 15 6 -0.02 -0.04 -0.06 0.05 0.03 -0.05 -0.20 -0.12 -0.02 16 1 0.00 -0.15 -0.16 0.11 -0.04 -0.13 -0.40 -0.33 -0.10 17 6 0.02 -0.04 0.06 0.05 -0.02 -0.05 0.20 -0.12 0.02 18 1 0.00 -0.15 0.16 0.11 0.04 -0.14 0.40 -0.33 0.10 19 6 -0.01 0.03 0.05 0.05 -0.07 -0.05 0.15 0.11 0.08 20 6 0.01 0.03 -0.05 0.05 0.07 -0.05 -0.15 0.11 -0.08 21 8 0.00 0.04 0.00 -0.05 0.00 0.01 0.00 0.13 0.00 22 8 0.04 0.00 0.05 0.01 0.09 0.02 0.15 -0.06 0.11 23 8 -0.04 0.00 -0.05 0.01 -0.09 0.02 -0.15 -0.06 -0.11 16 17 18 A A A Frequencies -- 625.0481 717.7773 730.7088 Red. masses -- 9.4103 8.0212 4.0985 Frc consts -- 2.1661 2.4348 1.2893 IR Inten -- 3.6267 22.4658 17.7903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.07 -0.02 -0.03 0.03 -0.04 0.00 0.00 2 6 -0.02 -0.13 0.01 -0.02 0.00 0.02 0.00 0.00 0.00 3 6 -0.02 0.13 0.01 0.02 0.00 -0.02 0.00 0.00 0.00 4 6 -0.02 0.00 -0.07 0.02 -0.03 -0.03 -0.04 0.00 0.00 5 1 -0.06 0.08 0.00 -0.03 -0.03 0.03 0.19 0.04 -0.12 6 1 -0.06 -0.08 0.00 0.03 -0.03 -0.03 0.19 -0.04 -0.12 7 6 0.05 -0.02 0.04 -0.01 0.00 0.01 0.00 -0.01 0.00 8 1 0.00 0.03 0.02 0.04 -0.02 0.03 0.01 0.01 -0.01 9 1 0.02 0.03 0.02 -0.02 0.00 -0.02 -0.01 -0.02 -0.03 10 6 0.05 0.02 0.04 0.01 0.00 -0.01 0.00 0.01 0.00 11 1 0.00 -0.03 0.02 -0.04 -0.02 -0.03 0.01 -0.01 -0.01 12 1 0.02 -0.03 0.02 0.02 0.00 0.02 -0.01 0.02 -0.03 13 1 -0.11 0.15 0.09 -0.12 0.03 0.11 0.16 -0.03 -0.09 14 1 -0.11 -0.15 0.09 0.12 0.03 -0.11 0.16 0.03 -0.09 15 6 -0.01 0.05 0.06 -0.14 0.35 -0.14 -0.04 -0.01 0.06 16 1 -0.26 -0.23 -0.04 0.01 0.29 -0.28 -0.44 0.04 0.30 17 6 -0.01 -0.05 0.06 0.14 0.35 0.14 -0.04 0.01 0.06 18 1 -0.26 0.23 -0.04 -0.01 0.29 0.28 -0.43 -0.04 0.30 19 6 0.04 -0.33 -0.08 0.12 -0.04 0.27 0.21 0.06 -0.23 20 6 0.04 0.33 -0.08 -0.12 -0.04 -0.27 0.21 -0.06 -0.23 21 8 -0.22 0.00 -0.09 0.00 -0.10 0.00 -0.06 0.00 0.15 22 8 0.10 0.35 0.07 -0.10 -0.18 0.00 -0.07 -0.02 0.05 23 8 0.10 -0.35 0.07 0.10 -0.18 0.00 -0.07 0.02 0.05 19 20 21 A A A Frequencies -- 746.5670 759.4321 812.3816 Red. masses -- 1.2804 8.4770 1.2245 Frc consts -- 0.4205 2.8805 0.4761 IR Inten -- 15.7404 1.8323 28.6815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.02 0.00 0.02 -0.02 -0.02 0.00 0.01 2 6 0.01 0.03 0.00 0.02 0.00 -0.02 0.01 -0.05 0.00 3 6 0.01 -0.03 0.00 -0.02 0.00 0.02 0.01 0.05 0.00 4 6 -0.06 0.01 0.02 0.00 0.02 0.02 -0.02 0.00 0.01 5 1 0.41 0.06 -0.23 -0.07 0.00 0.00 0.12 0.07 -0.02 6 1 0.41 -0.06 -0.23 0.07 0.00 0.00 0.12 -0.07 -0.02 7 6 0.00 -0.02 0.00 0.04 0.00 0.00 -0.05 -0.03 0.04 8 1 0.03 -0.01 0.00 -0.06 -0.01 0.00 0.28 0.21 -0.02 9 1 -0.01 -0.01 -0.02 0.08 -0.01 0.10 -0.11 -0.22 -0.29 10 6 0.00 0.02 0.00 -0.04 0.00 0.00 -0.05 0.03 0.04 11 1 0.03 0.01 0.00 0.06 -0.01 0.00 0.28 -0.21 -0.02 12 1 -0.01 0.01 -0.02 -0.08 -0.01 -0.10 -0.11 0.22 -0.29 13 1 0.40 -0.10 -0.25 0.00 0.00 -0.01 0.09 0.04 -0.02 14 1 0.40 0.10 -0.25 0.00 0.00 0.01 0.09 -0.04 -0.02 15 6 0.01 -0.02 0.00 -0.13 -0.05 0.21 -0.02 0.02 0.00 16 1 -0.14 0.01 0.11 -0.28 -0.11 0.23 0.33 -0.09 -0.27 17 6 0.01 0.02 0.00 0.13 -0.05 -0.21 -0.02 -0.02 0.00 18 1 -0.14 -0.01 0.11 0.28 -0.11 -0.23 0.33 0.09 -0.27 19 6 -0.04 -0.02 0.04 -0.38 -0.05 0.32 0.02 0.01 -0.02 20 6 -0.04 0.02 0.04 0.38 -0.05 -0.32 0.02 -0.01 -0.02 21 8 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.01 22 8 0.02 0.01 -0.01 -0.08 0.06 0.09 -0.01 0.00 0.00 23 8 0.02 -0.01 -0.01 0.08 0.06 -0.09 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 838.7072 846.9175 862.4712 Red. masses -- 2.7321 1.5552 1.3142 Frc consts -- 1.1323 0.6572 0.5760 IR Inten -- 1.1753 0.6537 21.9525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.07 -0.05 -0.04 0.09 -0.04 0.01 0.01 2 6 -0.05 0.11 -0.05 -0.02 0.07 0.02 -0.05 0.02 0.00 3 6 -0.05 -0.11 -0.05 0.02 0.07 -0.02 -0.05 -0.02 0.00 4 6 -0.04 -0.01 -0.07 0.05 -0.04 -0.09 -0.04 -0.01 0.01 5 1 -0.06 -0.04 -0.10 0.25 0.02 -0.05 0.28 0.03 -0.17 6 1 -0.06 0.04 -0.10 -0.25 0.02 0.05 0.28 -0.03 -0.17 7 6 0.08 0.16 0.14 -0.07 -0.02 0.00 0.07 0.03 -0.01 8 1 0.31 0.40 0.07 0.11 -0.01 0.01 -0.13 -0.15 0.06 9 1 0.07 -0.09 -0.13 -0.14 -0.01 -0.16 0.07 0.24 0.19 10 6 0.08 -0.16 0.14 0.07 -0.02 0.00 0.07 -0.03 -0.01 11 1 0.31 -0.40 0.07 -0.11 -0.01 -0.01 -0.13 0.15 0.06 12 1 0.07 0.09 -0.13 0.14 -0.01 0.16 0.07 -0.24 0.19 13 1 -0.27 -0.09 -0.12 -0.46 0.16 0.33 -0.14 -0.01 0.03 14 1 -0.27 0.09 -0.12 0.46 0.16 -0.33 -0.14 0.01 0.03 15 6 0.01 0.00 0.00 -0.01 -0.03 0.02 -0.02 0.01 0.03 16 1 -0.11 0.05 0.10 0.00 -0.04 0.00 0.35 -0.13 -0.28 17 6 0.01 0.00 0.00 0.01 -0.03 -0.02 -0.02 -0.01 0.03 18 1 -0.11 -0.05 0.10 0.00 -0.04 0.00 0.34 0.13 -0.28 19 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.01 -0.03 20 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.02 -0.01 -0.03 21 8 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.7086 903.0891 916.0238 Red. masses -- 8.3507 3.6229 2.5602 Frc consts -- 3.9298 1.7409 1.2657 IR Inten -- 4.5140 136.7624 12.6658 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.02 -0.01 -0.04 0.03 0.03 0.05 2 6 0.00 0.00 0.00 -0.04 0.06 -0.01 0.08 -0.10 0.01 3 6 0.00 0.00 0.00 0.04 0.06 0.01 -0.08 -0.10 -0.01 4 6 0.02 0.01 -0.01 0.02 -0.01 0.04 -0.03 0.03 -0.05 5 1 -0.16 -0.04 0.08 -0.01 -0.12 -0.12 -0.02 0.20 0.21 6 1 -0.16 0.04 0.08 0.01 -0.12 0.12 0.03 0.20 -0.21 7 6 -0.03 -0.01 0.00 0.07 -0.01 0.02 -0.11 0.03 -0.07 8 1 -0.01 0.02 -0.01 0.02 -0.12 0.06 -0.13 0.21 -0.14 9 1 0.00 -0.08 0.01 0.14 -0.10 0.13 -0.18 0.16 -0.14 10 6 -0.03 0.01 0.00 -0.07 -0.01 -0.02 0.11 0.03 0.07 11 1 -0.01 -0.02 -0.01 -0.01 -0.12 -0.06 0.13 0.21 0.14 12 1 -0.01 0.08 0.01 -0.14 -0.10 -0.13 0.18 0.16 0.14 13 1 0.06 -0.01 -0.04 0.01 0.07 0.09 -0.09 -0.11 -0.11 14 1 0.06 0.01 -0.05 -0.01 0.07 -0.09 0.09 -0.11 0.11 15 6 0.31 -0.03 0.28 -0.01 0.02 0.03 0.06 0.01 0.01 16 1 0.30 -0.14 0.22 0.48 -0.02 -0.25 -0.18 0.19 0.29 17 6 0.31 0.03 0.28 0.00 0.02 -0.03 -0.06 0.01 -0.01 18 1 0.30 0.14 0.22 -0.49 -0.02 0.25 0.18 0.19 -0.29 19 6 -0.01 0.08 -0.04 -0.04 -0.12 -0.04 0.01 -0.05 0.02 20 6 -0.01 -0.08 -0.04 0.04 -0.12 0.04 -0.01 -0.05 -0.02 21 8 -0.33 0.00 -0.29 0.00 0.33 0.00 0.00 0.17 0.00 22 8 -0.07 -0.08 -0.03 -0.01 -0.09 0.00 0.00 -0.06 0.01 23 8 -0.07 0.08 -0.03 0.01 -0.09 0.00 0.00 -0.06 -0.01 28 29 30 A A A Frequencies -- 939.3864 983.4322 987.9854 Red. masses -- 1.4646 1.7813 1.2818 Frc consts -- 0.7615 1.0150 0.7372 IR Inten -- 0.2350 5.7496 4.1725 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.14 0.04 -0.02 -0.05 0.03 0.00 2 6 -0.03 0.08 -0.01 0.00 -0.09 0.00 0.07 0.02 -0.01 3 6 0.03 0.08 0.01 0.00 -0.09 0.00 0.07 -0.02 -0.01 4 6 -0.01 -0.03 0.00 0.13 0.04 0.02 -0.06 -0.03 0.00 5 1 0.04 -0.09 -0.06 0.51 0.12 -0.37 0.27 0.11 -0.15 6 1 -0.04 -0.09 0.06 -0.51 0.12 0.37 0.28 -0.11 -0.16 7 6 0.02 -0.03 0.05 0.07 0.03 0.02 -0.02 -0.04 0.00 8 1 0.20 -0.12 0.10 -0.05 0.04 0.01 0.01 0.01 -0.02 9 1 0.01 -0.11 -0.04 0.09 0.06 0.08 0.04 -0.17 0.01 10 6 -0.02 -0.03 -0.05 -0.07 0.04 -0.02 -0.02 0.04 0.00 11 1 -0.20 -0.12 -0.10 0.05 0.04 -0.01 0.01 -0.01 -0.02 12 1 -0.01 -0.11 0.04 -0.09 0.07 -0.08 0.04 0.17 0.01 13 1 0.24 0.05 -0.01 -0.05 -0.08 -0.03 -0.35 0.08 0.41 14 1 -0.24 0.05 0.01 0.05 -0.09 0.04 -0.35 -0.07 0.41 15 6 0.06 -0.01 -0.01 0.02 0.00 -0.02 0.02 0.02 -0.01 16 1 -0.38 0.19 0.38 -0.10 0.06 0.09 -0.04 0.17 0.14 17 6 -0.06 -0.01 0.01 -0.02 0.00 0.02 0.02 -0.02 -0.01 18 1 0.39 0.19 -0.38 0.10 0.06 -0.09 -0.04 -0.17 0.14 19 6 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 20 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 0.04 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 22 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1023.4916 1029.1221 1052.4073 Red. masses -- 1.6838 2.6699 1.8153 Frc consts -- 1.0392 1.6660 1.1846 IR Inten -- 1.5199 2.4370 7.5016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.10 0.01 -0.10 0.13 -0.05 0.00 -0.03 2 6 -0.04 -0.08 0.02 0.05 -0.13 -0.04 0.08 -0.02 -0.05 3 6 0.04 -0.08 -0.02 0.05 0.13 -0.04 -0.08 -0.02 0.05 4 6 0.00 0.05 0.10 0.01 0.10 0.13 0.05 0.00 0.03 5 1 -0.37 -0.05 0.06 0.23 -0.06 0.04 0.02 0.01 -0.07 6 1 0.37 -0.05 -0.06 0.23 0.06 0.04 -0.02 0.00 0.07 7 6 0.04 0.03 0.08 -0.04 0.15 -0.05 -0.07 0.01 0.13 8 1 0.16 0.02 0.10 -0.21 0.31 -0.13 0.35 0.13 0.11 9 1 -0.02 0.03 -0.07 -0.04 0.16 -0.03 -0.22 -0.07 -0.32 10 6 -0.04 0.03 -0.08 -0.04 -0.15 -0.05 0.07 0.01 -0.13 11 1 -0.16 0.02 -0.10 -0.20 -0.31 -0.13 -0.35 0.13 -0.11 12 1 0.02 0.03 0.07 -0.04 -0.16 -0.03 0.22 -0.07 0.32 13 1 -0.44 0.01 0.26 -0.24 0.17 -0.24 0.21 -0.07 -0.16 14 1 0.44 0.01 -0.27 -0.25 -0.17 -0.24 -0.21 -0.07 0.16 15 6 0.03 -0.01 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.04 16 1 -0.10 0.05 0.11 -0.01 0.15 0.11 0.26 -0.02 -0.11 17 6 -0.03 -0.01 0.01 0.01 -0.02 -0.01 0.01 0.00 -0.04 18 1 0.10 0.05 -0.11 -0.01 -0.15 0.11 -0.26 -0.02 0.11 19 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 20 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1064.0838 1083.9176 1114.7399 Red. masses -- 1.2500 2.4699 1.7473 Frc consts -- 0.8339 1.7097 1.2793 IR Inten -- 6.5354 35.3870 0.7685 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.01 0.00 0.01 -0.01 0.10 -0.05 2 6 -0.04 0.00 0.01 -0.03 0.00 0.02 0.04 0.01 0.06 3 6 -0.04 0.00 0.01 0.03 0.00 -0.02 0.04 -0.01 0.06 4 6 0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.10 -0.05 5 1 -0.05 0.02 0.03 0.01 -0.01 0.01 0.03 0.44 0.15 6 1 -0.05 -0.02 0.03 -0.01 -0.01 -0.01 0.03 -0.44 0.15 7 6 0.01 -0.01 0.01 0.03 0.00 -0.03 -0.04 0.11 -0.03 8 1 0.03 -0.06 0.03 -0.10 -0.04 -0.03 -0.11 0.16 -0.05 9 1 -0.03 0.08 -0.01 0.07 0.02 0.08 -0.10 0.26 -0.06 10 6 0.01 0.01 0.01 -0.03 0.00 0.03 -0.04 -0.11 -0.03 11 1 0.03 0.06 0.03 0.10 -0.04 0.03 -0.11 -0.16 -0.05 12 1 -0.03 -0.08 -0.01 -0.07 0.02 -0.08 -0.10 -0.26 -0.06 13 1 0.12 -0.03 -0.08 -0.05 0.02 0.04 0.26 -0.03 0.24 14 1 0.12 0.03 -0.08 0.05 0.02 -0.04 0.26 0.03 0.24 15 6 -0.03 0.07 -0.02 0.09 -0.07 0.11 0.00 0.00 0.00 16 1 0.30 0.56 0.21 0.54 0.28 0.18 0.00 -0.02 -0.01 17 6 -0.03 -0.07 -0.02 -0.09 -0.07 -0.11 0.00 0.00 0.00 18 1 0.31 -0.56 0.21 -0.54 0.28 -0.18 0.00 0.02 -0.01 19 6 0.03 0.01 0.01 0.11 0.09 0.13 0.00 0.00 0.00 20 6 0.03 -0.01 0.01 -0.11 0.09 -0.13 0.00 0.00 0.00 21 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 22 8 0.00 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1186.7378 1192.1357 1236.1688 Red. masses -- 1.1890 1.0423 1.1253 Frc consts -- 0.9866 0.8728 1.0131 IR Inten -- 1.0503 2.1265 19.4833 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 0.01 0.02 0.01 -0.01 -0.02 0.00 2 6 -0.03 -0.04 -0.06 0.00 0.00 -0.02 0.04 -0.01 -0.03 3 6 0.03 -0.04 0.06 0.00 0.00 -0.02 0.04 0.01 -0.03 4 6 -0.01 0.04 -0.03 0.01 -0.02 0.01 -0.01 0.02 0.00 5 1 0.07 0.36 0.21 0.08 0.40 0.23 -0.02 -0.18 -0.10 6 1 -0.07 0.36 -0.21 0.08 -0.41 0.23 -0.02 0.18 -0.10 7 6 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.04 8 1 0.03 -0.05 0.03 0.15 -0.27 0.12 0.18 -0.23 0.14 9 1 0.04 -0.11 0.01 -0.03 0.00 -0.03 -0.29 0.43 -0.24 10 6 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.00 0.04 11 1 -0.03 -0.05 -0.03 0.15 0.27 0.12 0.18 0.23 0.14 12 1 -0.04 -0.11 -0.01 -0.03 0.00 -0.03 -0.29 -0.43 -0.24 13 1 0.28 -0.05 0.46 -0.25 0.02 -0.32 -0.02 0.03 0.12 14 1 -0.28 -0.05 -0.46 -0.25 -0.02 -0.32 -0.02 -0.03 0.12 15 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 16 1 0.03 -0.01 -0.03 -0.06 -0.02 0.01 -0.08 -0.04 0.00 17 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 18 1 -0.03 -0.01 0.03 -0.06 0.02 0.01 -0.08 0.04 0.00 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 20 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1266.4397 1291.4480 1319.5402 Red. masses -- 7.5323 1.0904 1.9984 Frc consts -- 7.1178 1.0715 2.0501 IR Inten -- 253.8964 1.4131 3.5412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.06 -0.06 2 6 0.01 0.01 0.03 0.02 0.00 -0.02 0.07 -0.02 0.08 3 6 0.00 -0.01 0.03 -0.02 0.00 0.02 0.07 0.02 0.08 4 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.06 -0.06 5 1 0.02 0.09 0.04 -0.01 0.03 0.02 -0.05 -0.15 -0.12 6 1 0.02 -0.09 0.04 0.01 0.03 -0.02 -0.05 0.15 -0.12 7 6 0.00 0.01 -0.02 0.04 -0.01 -0.04 -0.07 0.13 -0.04 8 1 -0.03 0.03 -0.03 0.10 -0.42 0.12 0.24 -0.42 0.20 9 1 0.11 -0.18 0.09 -0.18 0.49 -0.13 0.16 -0.28 0.13 10 6 0.00 -0.01 -0.02 -0.04 -0.01 0.04 -0.06 -0.13 -0.04 11 1 -0.03 -0.03 -0.03 -0.10 -0.42 -0.12 0.24 0.42 0.20 12 1 0.11 0.18 0.09 0.18 0.49 0.13 0.16 0.28 0.13 13 1 -0.03 -0.01 -0.08 0.04 -0.01 0.02 0.04 0.01 -0.03 14 1 -0.03 0.01 -0.08 -0.04 -0.01 -0.02 0.04 -0.01 -0.03 15 6 -0.14 -0.07 -0.10 0.00 0.00 0.01 -0.02 -0.04 0.01 16 1 -0.20 -0.24 -0.22 0.00 -0.04 -0.03 0.13 0.06 0.02 17 6 -0.14 0.07 -0.10 0.00 0.00 -0.01 -0.02 0.04 0.01 18 1 -0.20 0.24 -0.22 0.00 -0.04 0.03 0.13 -0.06 0.02 19 6 0.31 0.18 0.28 0.00 0.00 0.00 -0.01 -0.01 -0.02 20 6 0.31 -0.17 0.28 0.00 0.00 0.00 -0.01 0.01 -0.02 21 8 -0.19 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.01 22 8 -0.03 0.08 -0.03 0.00 0.00 0.00 0.01 0.01 0.01 23 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 0.01 -0.01 0.01 43 44 45 A A A Frequencies -- 1340.9681 1371.9182 1407.5028 Red. masses -- 1.8351 1.3182 1.5876 Frc consts -- 1.9442 1.4618 1.8531 IR Inten -- 0.5584 0.4541 2.6662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.04 -0.02 0.00 -0.06 -0.01 2 6 0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.07 0.04 -0.08 3 6 -0.01 0.00 0.00 0.02 -0.01 0.03 0.07 0.04 0.08 4 6 0.00 0.00 0.00 0.01 -0.04 0.02 0.00 -0.06 0.01 5 1 -0.01 -0.01 -0.01 0.04 0.24 0.13 0.06 0.39 0.25 6 1 0.01 -0.01 0.01 -0.04 0.24 -0.13 -0.06 0.39 -0.25 7 6 -0.01 0.01 -0.01 -0.05 0.08 -0.04 0.07 -0.05 0.06 8 1 0.03 -0.08 0.02 0.20 -0.36 0.15 -0.12 0.24 -0.06 9 1 -0.02 0.02 -0.01 0.14 -0.28 0.11 -0.08 0.19 -0.09 10 6 0.01 0.01 0.01 0.05 0.08 0.04 -0.07 -0.05 -0.06 11 1 -0.03 -0.08 -0.02 -0.20 -0.36 -0.15 0.12 0.24 0.06 12 1 0.02 0.01 0.01 -0.14 -0.28 -0.11 0.08 0.19 0.09 13 1 0.02 0.00 0.00 -0.19 -0.01 -0.27 -0.18 0.05 -0.31 14 1 -0.02 0.00 0.00 0.19 -0.01 0.27 0.18 0.05 0.31 15 6 -0.12 -0.07 -0.11 0.01 0.00 0.01 -0.01 0.00 -0.01 16 1 0.26 0.58 0.23 0.00 -0.02 -0.01 0.02 0.03 0.01 17 6 0.12 -0.07 0.11 -0.01 0.00 -0.01 0.01 0.00 0.01 18 1 -0.26 0.58 -0.23 0.00 -0.02 0.01 -0.02 0.03 -0.01 19 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1436.9100 1482.9823 1514.0237 Red. masses -- 3.0533 1.9508 1.1095 Frc consts -- 3.7144 2.5278 1.4985 IR Inten -- 26.5317 3.3517 3.3723 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.04 -0.02 0.09 -0.05 0.01 0.01 0.03 2 6 -0.06 -0.06 -0.05 0.08 0.01 0.13 0.00 -0.01 -0.02 3 6 -0.06 0.06 -0.05 0.08 -0.01 0.13 0.00 -0.01 0.02 4 6 0.01 -0.07 0.04 -0.02 -0.09 -0.05 -0.01 0.01 -0.03 5 1 0.01 -0.10 -0.07 -0.08 -0.21 -0.23 -0.01 -0.07 -0.02 6 1 0.01 0.10 -0.07 -0.08 0.21 -0.23 0.01 -0.07 0.02 7 6 0.00 0.07 0.00 -0.01 -0.04 -0.02 0.03 0.04 0.03 8 1 0.09 -0.22 0.12 -0.12 0.14 -0.10 -0.44 -0.22 0.07 9 1 0.14 -0.24 0.06 -0.08 0.10 -0.05 -0.07 -0.24 -0.43 10 6 0.00 -0.07 0.00 -0.01 0.04 -0.02 -0.03 0.04 -0.03 11 1 0.09 0.22 0.12 -0.12 -0.14 -0.10 0.44 -0.22 -0.07 12 1 0.14 0.24 0.06 -0.08 -0.10 -0.05 0.07 -0.24 0.42 13 1 0.22 0.03 0.14 -0.27 0.00 -0.46 -0.02 -0.01 -0.03 14 1 0.22 -0.03 0.14 -0.27 0.00 -0.46 0.02 -0.01 0.03 15 6 0.05 0.26 0.00 0.01 0.08 0.00 0.00 0.00 0.00 16 1 -0.35 -0.15 -0.18 -0.06 -0.03 -0.07 -0.01 0.00 0.00 17 6 0.05 -0.26 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 18 1 -0.35 0.15 -0.18 -0.06 0.03 -0.07 0.01 0.00 0.00 19 6 0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1533.3106 1557.4568 1589.4583 Red. masses -- 1.3012 2.8236 3.3922 Frc consts -- 1.8024 4.0354 5.0493 IR Inten -- 7.5706 3.4747 9.4622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.02 0.02 0.22 0.08 0.08 0.11 0.20 2 6 0.00 0.02 0.02 -0.03 -0.08 -0.06 -0.09 -0.08 -0.19 3 6 0.00 -0.02 0.02 -0.03 0.08 -0.06 0.09 -0.08 0.19 4 6 0.00 0.07 -0.02 0.02 -0.22 0.08 -0.08 0.11 -0.20 5 1 0.02 0.07 0.07 -0.03 -0.22 -0.20 0.00 -0.44 -0.11 6 1 0.02 -0.07 0.07 -0.03 0.22 -0.20 0.00 -0.44 0.11 7 6 -0.04 -0.04 -0.03 -0.03 0.01 -0.02 0.02 0.00 0.02 8 1 0.42 0.23 -0.08 0.40 0.06 0.01 0.25 0.02 0.04 9 1 0.06 0.25 0.41 0.10 0.09 0.34 0.04 0.08 0.15 10 6 -0.04 0.04 -0.03 -0.03 -0.01 -0.02 -0.02 0.00 -0.02 11 1 0.42 -0.23 -0.08 0.40 -0.06 0.01 -0.25 0.02 -0.04 12 1 0.06 -0.25 0.41 0.10 -0.09 0.34 -0.04 0.08 -0.15 13 1 -0.01 -0.02 0.03 -0.01 0.09 -0.08 -0.17 -0.09 -0.23 14 1 -0.01 0.02 0.03 -0.01 -0.09 -0.08 0.17 -0.09 0.23 15 6 0.00 0.05 0.00 0.00 -0.12 -0.01 -0.01 0.00 0.00 16 1 -0.04 -0.02 -0.04 0.04 0.03 0.11 0.03 0.00 -0.02 17 6 0.00 -0.05 0.00 0.00 0.12 -0.01 0.01 0.00 0.00 18 1 -0.04 0.02 -0.04 0.04 -0.03 0.11 -0.03 0.00 0.02 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.4734 1912.9970 3033.7851 Red. masses -- 12.7577 12.5305 1.0699 Frc consts -- 25.8223 27.0176 5.8017 IR Inten -- 570.1272 271.1873 17.0190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.01 8 1 0.01 0.00 0.00 0.00 0.01 0.00 0.03 -0.06 -0.19 9 1 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.59 -0.21 0.25 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 11 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 0.19 12 1 0.01 0.01 0.00 -0.01 -0.02 0.00 0.59 -0.21 -0.25 13 1 0.04 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.01 0.00 14 1 -0.04 0.00 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 15 6 -0.03 -0.05 -0.03 0.04 0.05 0.02 0.00 0.00 0.00 16 1 0.05 0.11 0.04 -0.06 -0.12 -0.03 0.00 0.00 0.00 17 6 0.03 -0.05 0.03 0.04 -0.05 0.02 0.00 0.00 0.00 18 1 -0.05 0.11 -0.04 -0.06 0.12 -0.03 0.00 0.00 0.00 19 6 -0.25 0.50 -0.15 -0.23 0.53 -0.13 0.00 0.00 0.00 20 6 0.25 0.50 0.15 -0.23 -0.53 -0.13 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 22 8 -0.14 -0.34 -0.08 0.13 0.32 0.07 0.00 0.00 0.00 23 8 0.14 -0.34 0.08 0.13 -0.32 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3049.7419 3074.3997 3093.6394 Red. masses -- 1.0662 1.0950 1.0980 Frc consts -- 5.8427 6.0981 6.1916 IR Inten -- 35.9715 8.8692 30.7434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 -0.03 0.00 0.02 -0.01 -0.06 0.02 -0.01 -0.06 8 1 -0.03 0.09 0.26 -0.05 0.24 0.63 -0.05 0.23 0.61 9 1 0.57 0.20 -0.25 -0.17 -0.07 0.06 -0.23 -0.09 0.09 10 6 -0.04 0.03 0.00 -0.02 -0.01 0.06 0.02 0.01 -0.06 11 1 -0.03 -0.09 0.25 0.05 0.24 -0.63 -0.05 -0.23 0.61 12 1 0.57 -0.20 -0.24 0.17 -0.06 -0.06 -0.23 0.09 0.09 13 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 14 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3184.8278 3189.1108 3200.1118 Red. masses -- 1.0861 1.0886 1.0923 Frc consts -- 6.4906 6.5233 6.5905 IR Inten -- 1.7244 1.0150 10.1402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.04 2 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 -0.01 -0.04 0.00 4 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.04 5 1 0.21 -0.22 0.33 -0.12 0.13 -0.19 -0.25 0.27 -0.40 6 1 -0.21 -0.22 -0.33 -0.13 -0.14 -0.20 0.25 0.27 0.40 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.08 0.53 -0.03 0.10 0.64 -0.04 0.06 0.44 -0.03 14 1 -0.08 0.54 0.04 0.10 -0.64 -0.04 -0.06 0.44 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3211.6295 3249.8190 3264.2289 Red. masses -- 1.0972 1.0894 1.0990 Frc consts -- 6.6677 6.7790 6.8993 IR Inten -- 5.6850 0.8544 0.6215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.30 -0.33 0.48 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.30 0.33 0.48 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.26 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 14 1 0.04 -0.26 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 1 0.00 0.00 0.00 0.25 -0.42 0.50 0.25 -0.42 0.51 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 1 0.00 0.00 0.00 -0.26 -0.42 -0.51 0.25 0.42 0.50 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.323762128.764632790.64762 X 0.99985 -0.00002 0.01722 Y 0.00002 1.00000 0.00001 Z -0.01722 -0.00001 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04069 0.03104 Rotational constants (GHZ): 1.22411 0.84779 0.64671 1 imaginary frequencies ignored. Zero-point vibrational energy 475708.9 (Joules/Mol) 113.69715 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.38 171.23 181.78 236.94 253.11 (Kelvin) 289.66 346.11 524.16 587.77 597.88 773.43 794.72 851.58 863.52 899.30 1032.72 1051.33 1074.14 1092.65 1168.83 1206.71 1218.52 1240.90 1285.85 1299.34 1317.95 1351.57 1414.94 1421.49 1472.57 1480.68 1514.18 1530.98 1559.51 1603.86 1707.45 1715.22 1778.57 1822.12 1858.10 1898.52 1929.35 1973.88 2025.08 2067.39 2133.68 2178.34 2206.09 2240.83 2286.87 2666.73 2752.37 4364.93 4387.89 4423.37 4451.05 4582.25 4588.41 4604.24 4620.81 4675.76 4696.49 Zero-point correction= 0.181188 (Hartree/Particle) Thermal correction to Energy= 0.191560 Thermal correction to Enthalpy= 0.192504 Thermal correction to Gibbs Free Energy= 0.144959 Sum of electronic and zero-point Energies= -612.502208 Sum of electronic and thermal Energies= -612.491836 Sum of electronic and thermal Enthalpies= -612.490892 Sum of electronic and thermal Free Energies= -612.538437 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.206 40.834 100.067 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.428 34.873 28.079 Vibration 1 0.596 1.974 4.526 Vibration 2 0.609 1.933 3.116 Vibration 3 0.611 1.927 3.001 Vibration 4 0.623 1.886 2.495 Vibration 5 0.628 1.872 2.371 Vibration 6 0.638 1.838 2.121 Vibration 7 0.658 1.778 1.799 Vibration 8 0.738 1.546 1.104 Vibration 9 0.773 1.452 0.932 Vibration 10 0.779 1.436 0.907 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.539 Vibration 13 0.949 1.049 0.464 Vibration 14 0.958 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.210694D-66 -66.676348 -153.527965 Total V=0 0.461470D+17 16.664143 38.370608 Vib (Bot) 0.212950D-80 -80.671723 -185.753507 Vib (Bot) 1 0.356427D+01 0.551970 1.270958 Vib (Bot) 2 0.171747D+01 0.234890 0.540854 Vib (Bot) 3 0.161500D+01 0.208172 0.479334 Vib (Bot) 4 0.122583D+01 0.088431 0.203620 Vib (Bot) 5 0.114332D+01 0.058167 0.133934 Vib (Bot) 6 0.989912D+00 -0.004403 -0.010139 Vib (Bot) 7 0.814899D+00 -0.088896 -0.204691 Vib (Bot) 8 0.501670D+00 -0.299582 -0.689813 Vib (Bot) 9 0.433561D+00 -0.362950 -0.835722 Vib (Bot) 10 0.423983D+00 -0.372651 -0.858061 Vib (Bot) 11 0.295409D+00 -0.529576 -1.219394 Vib (Bot) 12 0.283468D+00 -0.547497 -1.260658 Vib (Bot) 13 0.254385D+00 -0.594508 -1.368906 Vib (Bot) 14 0.248746D+00 -0.604244 -1.391324 Vib (V=0) 0.466411D+03 2.668769 6.145067 Vib (V=0) 1 0.409917D+01 0.612695 1.410783 Vib (V=0) 2 0.228877D+01 0.359603 0.828017 Vib (V=0) 3 0.219063D+01 0.340568 0.784188 Vib (V=0) 4 0.182388D+01 0.260997 0.600968 Vib (V=0) 5 0.174787D+01 0.242509 0.558397 Vib (V=0) 6 0.160902D+01 0.206561 0.475625 Vib (V=0) 7 0.145607D+01 0.163181 0.375738 Vib (V=0) 8 0.120829D+01 0.082171 0.189205 Vib (V=0) 9 0.116180D+01 0.065130 0.149968 Vib (V=0) 10 0.115556D+01 0.062793 0.144587 Vib (V=0) 11 0.108075D+01 0.033724 0.077652 Vib (V=0) 12 0.107476D+01 0.031313 0.072101 Vib (V=0) 13 0.106099D+01 0.025712 0.059204 Vib (V=0) 14 0.105846D+01 0.024673 0.056812 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105940D+07 6.025059 13.873211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012204 -0.000072181 0.000003925 2 6 0.000020605 -0.000019250 0.000026853 3 6 0.000001976 0.000029818 0.000008942 4 6 0.000018659 0.000061619 0.000007718 5 1 -0.000011163 -0.000003302 0.000003666 6 1 -0.000012315 0.000007296 0.000004679 7 6 -0.000030517 0.000012045 -0.000009390 8 1 0.000003963 0.000001074 0.000000714 9 1 -0.000000368 0.000000438 0.000006960 10 6 -0.000015182 -0.000016124 -0.000006140 11 1 0.000001423 0.000000318 -0.000000909 12 1 -0.000002792 0.000000799 0.000009000 13 1 0.000011344 -0.000000346 0.000007443 14 1 0.000008928 0.000001038 0.000008312 15 6 -0.000023692 -0.000100087 0.000004298 16 1 -0.000010622 0.000006173 -0.000003987 17 6 -0.000021941 0.000092834 -0.000001833 18 1 -0.000020167 -0.000011625 -0.000011068 19 6 0.000020546 0.000004996 -0.000038740 20 6 0.000013805 0.000009955 -0.000041579 21 8 0.000021581 -0.000006197 0.000024240 22 8 0.000009087 -0.000006429 -0.000001491 23 8 0.000004639 0.000007139 -0.000001614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100087 RMS 0.000024203 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066857 RMS 0.000011703 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02299 0.00109 0.00295 0.00709 0.01018 Eigenvalues --- 0.01312 0.01385 0.01497 0.01717 0.01720 Eigenvalues --- 0.01974 0.02247 0.02565 0.02613 0.02987 Eigenvalues --- 0.03483 0.03725 0.04017 0.04155 0.04287 Eigenvalues --- 0.04401 0.04640 0.04773 0.05164 0.05964 Eigenvalues --- 0.06266 0.07070 0.07371 0.08034 0.08395 Eigenvalues --- 0.09274 0.10473 0.11699 0.11805 0.11984 Eigenvalues --- 0.13722 0.14348 0.17660 0.18666 0.23166 Eigenvalues --- 0.24194 0.25383 0.25657 0.27029 0.28167 Eigenvalues --- 0.29139 0.32539 0.32866 0.33615 0.33768 Eigenvalues --- 0.33974 0.34165 0.35900 0.35933 0.36073 Eigenvalues --- 0.36185 0.37301 0.37382 0.40943 0.42212 Eigenvalues --- 0.44075 0.90841 0.91754 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D1 1 0.55689 0.55661 -0.14762 0.14744 0.14079 D29 D13 D35 D4 D30 1 -0.14073 -0.13378 0.13373 0.12850 -0.12847 Angle between quadratic step and forces= 66.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036786 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62909 0.00001 0.00000 0.00000 0.00000 2.62909 R2 2.65210 -0.00007 0.00000 -0.00022 -0.00022 2.65188 R3 2.05346 0.00001 0.00000 0.00002 0.00002 2.05348 R4 2.86286 -0.00002 0.00000 -0.00008 -0.00008 2.86278 R5 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R6 4.28668 0.00002 0.00000 0.00105 0.00105 4.28774 R7 2.62900 0.00001 0.00000 0.00008 0.00008 2.62909 R8 2.86280 -0.00002 0.00000 -0.00002 -0.00002 2.86278 R9 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R10 4.28874 0.00001 0.00000 -0.00098 -0.00098 4.28776 R11 2.05347 0.00000 0.00000 0.00001 0.00001 2.05348 R12 2.06954 0.00000 0.00000 -0.00001 -0.00001 2.06953 R13 2.07491 0.00000 0.00000 0.00002 0.00002 2.07493 R14 2.94425 0.00000 0.00000 0.00002 0.00002 2.94427 R15 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 R16 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R17 2.04402 0.00000 0.00000 0.00000 0.00000 2.04403 R18 2.63384 0.00006 0.00000 0.00026 0.00026 2.63410 R19 2.79587 -0.00005 0.00000 -0.00009 -0.00009 2.79577 R20 2.04404 -0.00001 0.00000 -0.00001 -0.00001 2.04403 R21 2.79600 -0.00004 0.00000 -0.00023 -0.00023 2.79577 R22 2.64555 0.00002 0.00000 0.00017 0.00017 2.64572 R23 2.27095 0.00000 0.00000 0.00001 0.00001 2.27096 R24 2.64575 0.00001 0.00000 -0.00003 -0.00003 2.64572 R25 2.27094 0.00000 0.00000 0.00001 0.00001 2.27096 A1 2.06826 0.00001 0.00000 0.00002 0.00002 2.06828 A2 2.09612 0.00000 0.00000 0.00001 0.00001 2.09613 A3 2.09062 -0.00001 0.00000 -0.00003 -0.00003 2.09059 A4 2.08747 0.00000 0.00000 0.00009 0.00009 2.08756 A5 2.07629 0.00000 0.00000 -0.00004 -0.00004 2.07625 A6 1.72716 0.00001 0.00000 0.00003 0.00003 1.72719 A7 2.03562 0.00000 0.00000 -0.00001 -0.00001 2.03561 A8 1.64659 -0.00001 0.00000 -0.00032 -0.00032 1.64627 A9 1.72127 0.00000 0.00000 0.00020 0.00020 1.72147 A10 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08756 A11 2.07637 0.00000 0.00000 -0.00011 -0.00011 2.07625 A12 1.72690 0.00001 0.00000 0.00029 0.00029 1.72719 A13 2.03572 0.00000 0.00000 -0.00011 -0.00011 2.03561 A14 1.64613 0.00000 0.00000 0.00014 0.00014 1.64627 A15 1.72135 0.00000 0.00000 0.00012 0.00012 1.72147 A16 2.06832 0.00001 0.00000 -0.00004 -0.00004 2.06828 A17 2.09064 -0.00001 0.00000 -0.00005 -0.00005 2.09059 A18 2.09609 0.00001 0.00000 0.00004 0.00004 2.09613 A19 1.92907 0.00000 0.00000 0.00006 0.00006 1.92913 A20 1.86750 0.00000 0.00000 -0.00004 -0.00004 1.86746 A21 1.96842 0.00000 0.00000 -0.00003 -0.00003 1.96838 A22 1.84440 0.00000 0.00000 -0.00001 -0.00001 1.84440 A23 1.94071 0.00001 0.00000 0.00007 0.00007 1.94078 A24 1.90795 -0.00001 0.00000 -0.00005 -0.00005 1.90790 A25 1.96842 0.00000 0.00000 -0.00004 -0.00004 1.96838 A26 1.92909 0.00000 0.00000 0.00004 0.00004 1.92913 A27 1.86751 0.00000 0.00000 -0.00006 -0.00006 1.86746 A28 1.94075 0.00001 0.00000 0.00003 0.00003 1.94078 A29 1.90793 0.00000 0.00000 -0.00003 -0.00003 1.90790 A30 1.84434 0.00000 0.00000 0.00006 0.00006 1.84440 A31 1.56597 0.00002 0.00000 0.00053 0.00053 1.56650 A32 1.86980 -0.00001 0.00000 0.00012 0.00012 1.86992 A33 1.70759 -0.00001 0.00000 -0.00015 -0.00015 1.70744 A34 2.21115 0.00000 0.00000 -0.00019 -0.00019 2.21096 A35 2.09499 0.00000 0.00000 -0.00001 -0.00001 2.09498 A36 1.87628 0.00000 0.00000 -0.00007 -0.00007 1.87621 A37 1.87017 -0.00001 0.00000 -0.00024 -0.00024 1.86992 A38 1.56580 0.00002 0.00000 0.00070 0.00070 1.56650 A39 1.70797 -0.00001 0.00000 -0.00053 -0.00053 1.70744 A40 2.21108 0.00000 0.00000 -0.00012 -0.00012 2.21096 A41 1.87618 0.00000 0.00000 0.00003 0.00003 1.87621 A42 2.09491 0.00000 0.00000 0.00007 0.00007 2.09498 A43 1.87520 -0.00001 0.00000 -0.00005 -0.00005 1.87514 A44 2.28238 0.00000 0.00000 0.00007 0.00007 2.28245 A45 2.12558 0.00001 0.00000 -0.00002 -0.00002 2.12556 A46 1.87515 0.00000 0.00000 0.00000 0.00000 1.87514 A47 2.28251 -0.00001 0.00000 -0.00006 -0.00006 2.28245 A48 2.12550 0.00001 0.00000 0.00007 0.00007 2.12556 A49 1.90737 0.00001 0.00000 -0.00003 -0.00003 1.90734 D1 -0.61761 0.00000 0.00000 0.00018 0.00018 -0.61743 D2 2.96642 0.00001 0.00000 0.00009 0.00009 2.96651 D3 1.13187 0.00000 0.00000 -0.00015 -0.00015 1.13172 D4 2.77732 0.00000 0.00000 0.00016 0.00016 2.77748 D5 0.07816 0.00001 0.00000 0.00007 0.00007 0.07823 D6 -1.75639 0.00000 0.00000 -0.00017 -0.00017 -1.75656 D7 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D8 -2.88905 0.00000 0.00000 -0.00005 -0.00005 -2.88910 D9 2.88935 0.00000 0.00000 -0.00025 -0.00025 2.88911 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 2.76921 0.00000 0.00000 0.00002 0.00002 2.76923 D12 -1.51393 0.00000 0.00000 0.00002 0.00002 -1.51391 D13 0.58461 -0.00001 0.00000 -0.00009 -0.00009 0.58453 D14 -0.80479 0.00000 0.00000 0.00010 0.00010 -0.80469 D15 1.19525 0.00000 0.00000 0.00010 0.00010 1.19535 D16 -2.98939 -0.00001 0.00000 -0.00001 -0.00001 -2.98939 D17 0.97376 -0.00001 0.00000 0.00016 0.00016 0.97392 D18 2.97380 -0.00001 0.00000 0.00016 0.00016 2.97396 D19 -1.21084 -0.00002 0.00000 0.00005 0.00005 -1.21079 D20 -0.98385 0.00001 0.00000 0.00044 0.00044 -0.98341 D21 3.05508 0.00000 0.00000 0.00035 0.00035 3.05543 D22 0.95547 0.00000 0.00000 0.00021 0.00021 0.95568 D23 1.12621 0.00001 0.00000 0.00046 0.00046 1.12668 D24 -1.11804 0.00000 0.00000 0.00038 0.00038 -1.11767 D25 3.06554 0.00000 0.00000 0.00023 0.00023 3.06577 D26 -3.10118 0.00001 0.00000 0.00042 0.00042 -3.10076 D27 0.93775 0.00000 0.00000 0.00033 0.00033 0.93808 D28 -1.16186 0.00000 0.00000 0.00019 0.00019 -1.16167 D29 0.61719 0.00000 0.00000 0.00024 0.00024 0.61742 D30 -2.77749 0.00000 0.00000 0.00001 0.00001 -2.77748 D31 -2.96613 -0.00001 0.00000 -0.00038 -0.00038 -2.96651 D32 -0.07762 -0.00001 0.00000 -0.00061 -0.00061 -0.07823 D33 -1.13162 0.00000 0.00000 -0.00010 -0.00010 -1.13172 D34 1.75689 -0.00001 0.00000 -0.00032 -0.00032 1.75656 D35 -0.58440 0.00000 0.00000 -0.00013 -0.00013 -0.58453 D36 -2.76906 0.00000 0.00000 -0.00017 -0.00017 -2.76923 D37 1.51414 -0.00001 0.00000 -0.00023 -0.00023 1.51391 D38 2.98892 0.00001 0.00000 0.00047 0.00047 2.98939 D39 0.80425 0.00000 0.00000 0.00043 0.00043 0.80468 D40 -1.19573 0.00000 0.00000 0.00037 0.00037 -1.19536 D41 1.21050 0.00002 0.00000 0.00029 0.00029 1.21078 D42 -0.97417 0.00001 0.00000 0.00024 0.00024 -0.97392 D43 -2.97415 0.00001 0.00000 0.00019 0.00019 -2.97396 D44 -3.05583 0.00000 0.00000 0.00039 0.00039 -3.05544 D45 0.98305 -0.00001 0.00000 0.00036 0.00036 0.98341 D46 -0.95614 0.00000 0.00000 0.00046 0.00046 -0.95568 D47 1.11734 0.00000 0.00000 0.00032 0.00032 1.11766 D48 -1.12697 -0.00001 0.00000 0.00029 0.00029 -1.12668 D49 -3.06616 0.00000 0.00000 0.00039 0.00039 -3.06577 D50 -0.93847 0.00000 0.00000 0.00039 0.00039 -0.93809 D51 3.10040 0.00000 0.00000 0.00035 0.00035 3.10076 D52 1.16122 0.00000 0.00000 0.00045 0.00045 1.16167 D53 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D54 2.17825 0.00001 0.00000 0.00011 0.00011 2.17836 D55 -2.07524 0.00001 0.00000 0.00018 0.00018 -2.07505 D56 -2.17833 -0.00001 0.00000 -0.00004 -0.00004 -2.17836 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 2.02969 0.00000 0.00000 0.00008 0.00008 2.02977 D59 2.07509 -0.00001 0.00000 -0.00004 -0.00004 2.07505 D60 -2.02978 0.00000 0.00000 0.00001 0.00001 -2.02977 D61 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D62 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D63 1.79653 0.00002 0.00000 0.00026 0.00026 1.79679 D64 -1.82032 0.00002 0.00000 0.00026 0.00026 -1.82006 D65 -1.79565 -0.00001 0.00000 -0.00113 -0.00113 -1.79678 D66 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00001 D67 2.66679 0.00000 0.00000 -0.00045 -0.00045 2.66634 D68 1.82062 -0.00002 0.00000 -0.00056 -0.00056 1.82006 D69 -2.66645 0.00000 0.00000 0.00011 0.00011 -2.66634 D70 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D71 1.83784 -0.00002 0.00000 -0.00042 -0.00042 1.83742 D72 -1.29543 -0.00001 0.00000 -0.00018 -0.00018 -1.29561 D73 -2.80052 -0.00001 0.00000 0.00011 0.00011 -2.80041 D74 0.34939 0.00001 0.00000 0.00035 0.00035 0.34974 D75 -0.09607 -0.00001 0.00000 -0.00048 -0.00048 -0.09654 D76 3.05384 0.00001 0.00000 -0.00023 -0.00023 3.05361 D77 -1.83816 0.00002 0.00000 0.00073 0.00073 -1.83743 D78 1.29498 0.00001 0.00000 0.00063 0.00063 1.29561 D79 0.09627 0.00000 0.00000 0.00027 0.00027 0.09655 D80 -3.05377 -0.00001 0.00000 0.00016 0.00016 -3.05361 D81 2.80020 0.00000 0.00000 0.00022 0.00022 2.80041 D82 -0.34985 -0.00001 0.00000 0.00011 0.00011 -0.34974 D83 -0.15896 -0.00001 0.00000 -0.00058 -0.00058 -0.15954 D84 2.99016 0.00000 0.00000 -0.00049 -0.00049 2.98968 D85 0.15888 0.00001 0.00000 0.00066 0.00066 0.15954 D86 -2.99012 0.00000 0.00000 0.00044 0.00044 -2.98968 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001660 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-1.079168D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4034 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.515 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2684 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3912 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5149 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,15) 2.2695 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0952 -DE/DX = 0.0 ! ! R13 R(7,9) 1.098 -DE/DX = 0.0 ! ! R14 R(7,10) 1.558 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0951 -DE/DX = 0.0 ! ! R16 R(10,12) 1.098 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0817 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3938 -DE/DX = 0.0001 ! ! R19 R(15,20) 1.4795 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0817 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4796 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2017 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4001 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2017 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5024 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0989 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7835 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.6035 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.9627 -DE/DX = 0.0 ! ! A6 A(1,2,17) 98.9591 -DE/DX = 0.0 ! ! A7 A(7,2,14) 116.6323 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.3426 -DE/DX = 0.0 ! ! A9 A(14,2,17) 98.6215 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.6093 -DE/DX = 0.0 ! ! A11 A(4,3,13) 118.967 -DE/DX = 0.0 ! ! A12 A(4,3,15) 98.9442 -DE/DX = 0.0 ! ! A13 A(10,3,13) 116.638 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.3163 -DE/DX = 0.0 ! ! A15 A(13,3,15) 98.6263 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5062 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7848 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.0969 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.5278 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.9999 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.782 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.6765 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.1946 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.3175 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.7823 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.529 -DE/DX = 0.0 ! ! A27 A(3,10,12) 107.0007 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.1968 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.3164 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.6729 -DE/DX = 0.0 ! ! A31 A(3,15,16) 89.7235 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.1315 -DE/DX = 0.0 ! ! A33 A(3,15,20) 97.8376 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.6894 -DE/DX = 0.0 ! ! A35 A(16,15,20) 120.0341 -DE/DX = 0.0 ! ! A36 A(17,15,20) 107.5029 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.1527 -DE/DX = 0.0 ! ! A38 A(2,17,18) 89.7137 -DE/DX = 0.0 ! ! A39 A(2,17,19) 97.8595 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.6853 -DE/DX = 0.0 ! ! A41 A(15,17,19) 107.4971 -DE/DX = 0.0 ! ! A42 A(18,17,19) 120.0294 -DE/DX = 0.0 ! ! A43 A(17,19,21) 107.4408 -DE/DX = 0.0 ! ! A44 A(17,19,23) 130.7705 -DE/DX = 0.0 ! ! A45 A(21,19,23) 121.787 -DE/DX = 0.0 ! ! A46 A(15,20,21) 107.438 -DE/DX = 0.0 ! ! A47 A(15,20,22) 130.7782 -DE/DX = 0.0 ! ! A48 A(21,20,22) 121.782 -DE/DX = 0.0 ! ! A49 A(19,21,20) 109.2844 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -35.3862 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.9636 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 64.8516 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 159.1285 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 4.4784 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -100.6336 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0155 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.5304 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.5476 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0018 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 158.6641 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -86.7419 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 33.496 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -46.1111 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 68.4829 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -171.2793 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.7923 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 170.3864 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.3758 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -56.3705 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 175.0431 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) 54.7445 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5272 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -64.0592 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) 175.6423 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -177.6845 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.7291 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) -66.5694 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 35.3621 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -159.1385 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -169.947 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -4.4476 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -64.8373 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 100.6621 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -33.4834 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -158.6555 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 86.7538 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 171.2524 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 46.0803 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -68.5104 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.3565 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.8156 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -170.4064 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -175.086 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 56.3245 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) -54.7828 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 64.0189 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5706 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) -175.6778 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.7704 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 177.6401 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) 66.5328 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.0039 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.8046 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -118.9023 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.809 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0005 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.2927 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 118.894 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.2976 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0044 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.024 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 102.9337 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) -104.2969 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -102.8831 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0266 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 152.7961 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) 104.314 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -152.7763 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) -0.0068 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) 105.3007 -DE/DX = 0.0 ! ! D72 D(3,15,20,22) -74.2229 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) -160.4581 -DE/DX = 0.0 ! ! D74 D(16,15,20,22) 20.0184 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) -5.5042 -DE/DX = 0.0 ! ! D76 D(17,15,20,22) 174.9722 -DE/DX = 0.0 ! ! D77 D(2,17,19,21) -105.3187 -DE/DX = 0.0 ! ! D78 D(2,17,19,23) 74.197 -DE/DX = 0.0 ! ! D79 D(15,17,19,21) 5.5161 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) -174.9682 -DE/DX = 0.0 ! ! D81 D(18,17,19,21) 160.4394 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) -20.0449 -DE/DX = 0.0 ! ! D83 D(17,19,21,20) -9.1077 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) 171.3238 -DE/DX = 0.0 ! ! D85 D(15,20,21,19) 9.1034 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) -171.321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d)|C10H10O3|PW1413|18 -Feb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq||PSRWENDOTSB3LYP||0,1|C,0.9985902575,0.7000024657,1.469573 2279|C,1.3504225216,1.3653595677,0.2994894878|C,1.3512830602,-1.365927 4438,0.2964340005|C,0.9988824301,-0.7034261185,1.4679137435|H,0.509936 9888,1.2387089912,2.2769216876|H,0.5104344699,-1.244267006,2.273961472 4|C,2.417883633,0.7800556229,-0.6022039392|H,2.3222736364,1.1771241672 ,-1.6183538558|H,3.3855855639,1.1431272934,-0.2316308355|C,2.418324714 1,-0.7779748293,-0.6039760428|H,2.3229319781,-1.1728208579,-1.62100540 05|H,3.3862772011,-1.1413246409,-0.2342965595|H,1.1969959768,-2.440502 65,0.2322583351|H,1.1959142601,2.4400624176,0.2380038469|C,-0.37152941 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in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 24 minutes 9.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 16:33:55 2016.