Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 20460. 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 08-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Di els-Alder\regioDA\psrwendotsopt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 scf=qc geom=connectivity integral=g rid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,8=3,35=1,38=5/8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,8=3,35=1,38=5/8; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- psrwendotsopt2 -------------- 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-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993632 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: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4199888296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -3.93D-02 DF= -8.26D-06 DXR= 3.39D-02 DFR= 1.56D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -2.09D-02 DF= -4.01D-07 DXR= 1.94D-02 DFR= 4.45D-04 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.43D-04 Max=3.86D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.24D-04 Max=1.46D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.73D-05 Max=2.74D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.19D-06 Max=6.22D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.18D-07 Max=1.07D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.30D-07 Max=1.13D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.85D-08 Max=1.45D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=2.14D-09 Max=1.73D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -1.86D-03 DF= -7.44D-10 DXR= 1.86D-03 DFR= 3.47D-06 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.31D-06 Max=1.76D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.48D-07 Max=3.64D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.58D-08 Max=1.05D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.79D-08 Max=3.04D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.72D-09 Max=3.63D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.74D-10 Max=1.05D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.19D-10 Max=9.58D-10 NDo= 1 Linear equations converged to 3.723D-10 3.723D-09 after 6 iterations. SCF Done: E(RAM1) = 0.677416808617E-02 a.u. after 7 cycles Convg = 0.5345D-07 28 Fock formations. S**2 = 0.0000 -V/T = 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.50D-04 Max=5.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=3.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.20D-06 Max=1.05D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.41D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.81D-07 Max=2.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=5.02D-08 Max=6.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.07D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58064 -1.46896 -1.43897 -1.36712 -1.24856 Alpha occ. eigenvalues -- -1.19230 -1.18567 -0.98694 -0.88487 -0.87544 Alpha occ. eigenvalues -- -0.82123 -0.81107 -0.68270 -0.66356 -0.64898 Alpha occ. eigenvalues -- -0.64827 -0.62264 -0.59821 -0.58398 -0.57177 Alpha occ. eigenvalues -- -0.54728 -0.53444 -0.53180 -0.53136 -0.52541 Alpha occ. eigenvalues -- -0.47808 -0.47800 -0.45476 -0.45000 -0.44398 Alpha occ. eigenvalues -- -0.42379 -0.41680 -0.37705 -0.34925 Alpha virt. eigenvalues -- -0.02481 -0.01808 0.02236 0.05780 0.06378 Alpha virt. eigenvalues -- 0.08535 0.10599 0.11102 0.11170 0.11493 Alpha virt. eigenvalues -- 0.12194 0.12405 0.12594 0.13979 0.14235 Alpha virt. eigenvalues -- 0.14445 0.14503 0.14705 0.15084 0.15434 Alpha virt. eigenvalues -- 0.15549 0.15872 0.16903 0.17720 0.18868 Alpha virt. eigenvalues -- 0.20632 0.23617 0.24020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151992 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.035840 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.035801 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151940 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852586 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852533 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.144298 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.894762 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.914935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.144359 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.894758 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.914924 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856486 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856497 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.226996 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.846071 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.226993 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846074 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.667026 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.667030 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.283758 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.267146 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.267196 Mulliken charges: 1 1 C -0.151992 2 C -0.035840 3 C -0.035801 4 C -0.151940 5 H 0.147414 6 H 0.147467 7 C -0.144298 8 H 0.105238 9 H 0.085065 10 C -0.144359 11 H 0.105242 12 H 0.085076 13 H 0.143514 14 H 0.143503 15 C -0.226996 16 H 0.153929 17 C -0.226993 18 H 0.153926 19 C 0.332974 20 C 0.332970 21 O -0.283758 22 O -0.267146 23 O -0.267196 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004578 2 C 0.107663 3 C 0.107714 4 C -0.004473 7 C 0.046005 10 C 0.045959 15 C -0.073067 17 C -0.073067 19 C 0.332974 20 C 0.332970 21 O -0.283758 22 O -0.267146 23 O -0.267196 APT charges: 1 1 C -0.151992 2 C -0.035840 3 C -0.035801 4 C -0.151940 5 H 0.147414 6 H 0.147467 7 C -0.144298 8 H 0.105238 9 H 0.085065 10 C -0.144359 11 H 0.105242 12 H 0.085076 13 H 0.143514 14 H 0.143503 15 C -0.226996 16 H 0.153929 17 C -0.226993 18 H 0.153926 19 C 0.332974 20 C 0.332970 21 O -0.283758 22 O -0.267146 23 O -0.267196 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004578 2 C 0.107663 3 C 0.107714 4 C -0.004473 7 C 0.046005 10 C 0.045959 15 C -0.073067 17 C -0.073067 19 C 0.332974 20 C 0.332970 21 O -0.283758 22 O -0.267146 23 O -0.267196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.8879 Y= -0.0005 Z= -1.5157 Tot= 7.0527 N-N= 4.684199888296D+02 E-N=-8.387915427165D+02 KE=-4.718717991728D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.950 -0.029 108.523 -11.284 -0.006 64.249 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 0.012522033 0.027547731 0.001675142 2 6 -0.043116526 -0.015067247 -0.026760804 3 6 -0.043354755 0.015159944 -0.026475797 4 6 0.012732071 -0.027670711 0.001353436 5 1 -0.011701530 -0.003061604 0.009156782 6 1 -0.011723880 0.003039741 0.009176253 7 6 0.010004250 -0.002539201 -0.000506419 8 1 -0.004751565 0.000226604 0.001284667 9 1 0.016921489 -0.003445389 -0.004760651 10 6 0.010150677 0.002585987 -0.000539045 11 1 -0.004741866 -0.000250740 0.001239164 12 1 0.016892511 0.003487127 -0.004777661 13 1 -0.007689194 0.011199905 -0.006042289 14 1 -0.007673954 -0.011177122 -0.006091750 15 6 0.085374708 -0.122454582 -0.024453943 16 1 0.013580449 -0.014778409 0.011294568 17 6 0.085466865 0.122375245 -0.024383971 18 1 0.013530728 0.014730652 0.011345788 19 6 -0.050788287 0.025585103 0.011002891 20 6 -0.050651327 -0.025488181 0.010862927 21 8 -0.041801234 -0.000013540 0.040253270 22 8 0.000429302 -0.006786759 0.008070285 23 8 0.000389035 0.006795445 0.008077156 ------------------------------------------------------------------- Cartesian Forces: Max 0.122454582 RMS 0.031013107 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.106755890 RMS 0.015698290 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 --- -0.05414 -0.00038 0.00187 0.00508 0.00971 Eigenvalues --- 0.01141 0.01272 0.01313 0.01689 0.01860 Eigenvalues --- 0.02184 0.02319 0.02717 0.02810 0.03088 Eigenvalues --- 0.03271 0.03704 0.03760 0.03944 0.03997 Eigenvalues --- 0.04114 0.04359 0.04535 0.04644 0.05640 Eigenvalues --- 0.06230 0.06894 0.07494 0.08025 0.08220 Eigenvalues --- 0.09034 0.10181 0.11093 0.11119 0.12466 Eigenvalues --- 0.13825 0.15393 0.17080 0.17992 0.28295 Eigenvalues --- 0.31881 0.31914 0.32369 0.32419 0.32842 Eigenvalues --- 0.32954 0.33171 0.34078 0.36311 0.36748 Eigenvalues --- 0.38204 0.40063 0.41432 0.42317 0.44211 Eigenvalues --- 0.46619 0.51490 0.53147 0.57616 0.68673 Eigenvalues --- 0.78918 1.19647 1.20986 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D1 D13 1 -0.58471 -0.58457 0.12763 -0.12758 0.12316 D35 D4 D30 D67 D69 1 -0.12314 -0.12000 0.11998 -0.11022 0.11010 RFO step: Lambda0=3.592631413D-02 Lambda=-7.97033779D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.03629741 RMS(Int)= 0.00273446 Iteration 2 RMS(Cart)= 0.00396511 RMS(Int)= 0.00050158 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00050157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71625 0.00514 0.00000 -0.03458 -0.03461 2.68164 R2 2.53976 0.01689 0.00000 0.02396 0.02392 2.56368 R3 2.06686 0.00610 0.00000 0.00576 0.00576 2.07262 R4 2.79952 0.02315 0.00000 0.00003 0.00032 2.79984 R5 2.11312 -0.01132 0.00000 -0.01262 -0.01262 2.10050 R6 3.96842 -0.04580 0.00000 0.23315 0.23279 4.20121 R7 2.71685 0.00491 0.00000 -0.01934 -0.01934 2.69750 R8 2.79915 0.02330 0.00000 0.01123 0.01103 2.81018 R9 2.11314 -0.01133 0.00000 -0.00954 -0.00954 2.10360 R10 3.96842 -0.04581 0.00000 -0.03943 -0.03911 3.92932 R11 2.06677 0.00611 0.00000 0.00490 0.00490 2.07167 R12 2.11528 -0.00139 0.00000 -0.00102 -0.00102 2.11426 R13 2.11510 0.00984 0.00000 0.00964 0.00964 2.12474 R14 2.88426 0.00617 0.00000 -0.00169 -0.00159 2.88267 R15 2.11517 -0.00134 0.00000 -0.00129 -0.00129 2.11388 R16 2.11530 0.00980 0.00000 0.00722 0.00722 2.12252 R17 2.11893 -0.00422 0.00000 -0.01197 -0.01197 2.10696 R18 2.56869 0.10676 0.00000 0.03369 0.03409 2.60278 R19 2.68952 0.07663 0.00000 0.04327 0.04319 2.73271 R20 2.11897 -0.00425 0.00000 -0.01960 -0.01960 2.09937 R21 2.68912 0.07683 0.00000 0.02837 0.02872 2.71784 R22 2.64170 0.04168 0.00000 0.01560 0.01539 2.65709 R23 2.30505 0.00724 0.00000 0.00053 0.00053 2.30558 R24 2.64172 0.04171 0.00000 0.00671 0.00621 2.64793 R25 2.30503 0.00721 0.00000 0.00046 0.00046 2.30549 A1 2.08950 0.00007 0.00000 0.00175 0.00161 2.09111 A2 1.98083 0.01010 0.00000 0.02939 0.02940 2.01023 A3 2.19956 -0.00935 0.00000 -0.02745 -0.02758 2.17198 A4 1.99175 0.00072 0.00000 0.03971 0.03787 2.02962 A5 2.05367 -0.00282 0.00000 0.01498 0.01291 2.06658 A6 1.70966 0.00679 0.00000 -0.02666 -0.02567 1.68399 A7 2.03112 0.00397 0.00000 0.01598 0.01337 2.04448 A8 1.67614 0.00045 0.00000 -0.05422 -0.05372 1.62242 A9 1.92629 -0.00944 0.00000 -0.02435 -0.02401 1.90227 A10 1.99172 0.00072 0.00000 0.01766 0.01701 2.00873 A11 2.05385 -0.00285 0.00000 -0.00534 -0.00539 2.04846 A12 1.70910 0.00681 0.00000 0.01039 0.01059 1.71968 A13 2.03107 0.00398 0.00000 -0.00193 -0.00160 2.02947 A14 1.67667 0.00044 0.00000 0.01151 0.01132 1.68799 A15 1.92617 -0.00944 0.00000 -0.03346 -0.03362 1.89256 A16 2.08908 0.00014 0.00000 -0.00013 -0.00029 2.08879 A17 2.19991 -0.00939 0.00000 -0.02503 -0.02519 2.17472 A18 1.98072 0.01008 0.00000 0.02965 0.02956 2.01028 A19 1.99697 -0.00596 0.00000 -0.00816 -0.00820 1.98878 A20 1.71785 0.01283 0.00000 0.02029 0.02041 1.73826 A21 2.00337 -0.00063 0.00000 -0.00062 -0.00065 2.00272 A22 1.87888 -0.00152 0.00000 -0.00553 -0.00550 1.87338 A23 1.92701 0.00405 0.00000 0.00875 0.00870 1.93571 A24 1.92470 -0.00872 0.00000 -0.01550 -0.01543 1.90926 A25 2.00375 -0.00066 0.00000 -0.00018 -0.00079 2.00296 A26 1.99694 -0.00594 0.00000 -0.01238 -0.01207 1.98486 A27 1.71764 0.01284 0.00000 0.02573 0.02588 1.74352 A28 1.92688 0.00406 0.00000 0.00610 0.00622 1.93310 A29 1.92463 -0.00872 0.00000 -0.01548 -0.01537 1.90927 A30 1.87892 -0.00153 0.00000 -0.00328 -0.00330 1.87561 A31 1.91297 -0.01133 0.00000 -0.04330 -0.04298 1.86999 A32 1.91304 -0.00718 0.00000 0.00821 0.00820 1.92124 A33 1.79569 0.01544 0.00000 -0.00232 -0.00272 1.79298 A34 1.94281 0.01406 0.00000 0.03082 0.03045 1.97326 A35 1.99106 0.00404 0.00000 0.01952 0.01913 2.01019 A36 1.90212 -0.01579 0.00000 -0.01594 -0.01530 1.88682 A37 1.91302 -0.00717 0.00000 -0.03435 -0.03513 1.87789 A38 1.91223 -0.01132 0.00000 -0.04060 -0.03925 1.87297 A39 1.79588 0.01540 0.00000 -0.02816 -0.02837 1.76751 A40 1.94310 0.01404 0.00000 0.05239 0.05085 1.99395 A41 1.90195 -0.01576 0.00000 -0.00349 -0.00445 1.89749 A42 1.99148 0.00405 0.00000 0.04444 0.04255 2.03403 A43 1.84277 0.01353 0.00000 0.01193 0.01245 1.85522 A44 2.39686 -0.00515 0.00000 -0.00234 -0.00285 2.39401 A45 2.02123 -0.00625 0.00000 -0.00333 -0.00380 2.01743 A46 1.84243 0.01363 0.00000 0.01606 0.01597 1.85840 A47 2.39712 -0.00522 0.00000 -0.01173 -0.01192 2.38520 A48 2.02122 -0.00627 0.00000 0.00195 0.00185 2.02307 A49 1.91326 0.00544 0.00000 -0.00700 -0.00723 1.90603 D1 -0.66940 0.00004 0.00000 0.06119 0.06165 -0.60776 D2 3.14144 -0.00417 0.00000 -0.04412 -0.04451 3.09693 D3 1.08127 0.00396 0.00000 -0.00337 -0.00390 1.07737 D4 2.30806 0.00413 0.00000 0.08111 0.08199 2.39005 D5 -0.16429 -0.00007 0.00000 -0.02421 -0.02416 -0.18845 D6 -2.22446 0.00805 0.00000 0.01654 0.01645 -2.20801 D7 0.00075 -0.00002 0.00000 -0.01644 -0.01609 -0.01534 D8 2.95469 0.00679 0.00000 0.01771 0.01733 2.97202 D9 -2.95448 -0.00679 0.00000 -0.04529 -0.04455 -2.99902 D10 -0.00053 0.00002 0.00000 -0.01114 -0.01113 -0.01166 D11 2.88920 -0.00073 0.00000 -0.06519 -0.06595 2.82325 D12 -1.40741 0.00255 0.00000 -0.06314 -0.06392 -1.47132 D13 0.63495 -0.00030 0.00000 -0.06952 -0.07014 0.56482 D14 -0.91262 0.00072 0.00000 0.03813 0.03847 -0.87415 D15 1.07396 0.00400 0.00000 0.04018 0.04051 1.11446 D16 3.11632 0.00115 0.00000 0.03380 0.03429 -3.13258 D17 1.11721 -0.00865 0.00000 -0.01747 -0.01702 1.10019 D18 3.10379 -0.00536 0.00000 -0.01542 -0.01498 3.08881 D19 -1.13704 -0.00821 0.00000 -0.02179 -0.02120 -1.15824 D20 -0.95029 0.00072 0.00000 0.01925 0.01861 -0.93168 D21 -3.08726 -0.00475 0.00000 0.00265 0.00230 -3.08496 D22 1.07126 -0.01257 0.00000 -0.01366 -0.01354 1.05772 D23 1.06464 0.00279 0.00000 0.04399 0.04371 1.10836 D24 -1.07232 -0.00268 0.00000 0.02739 0.02740 -1.04492 D25 3.08620 -0.01049 0.00000 0.01107 0.01157 3.09776 D26 -3.10585 0.00420 0.00000 0.02652 0.02641 -3.07944 D27 1.04037 -0.00127 0.00000 0.00992 0.01010 1.05047 D28 -1.08430 -0.00909 0.00000 -0.00639 -0.00574 -1.09003 D29 0.66854 -0.00002 0.00000 -0.02495 -0.02474 0.64380 D30 -2.30784 -0.00413 0.00000 -0.04975 -0.04976 -2.35761 D31 3.14101 0.00418 0.00000 -0.01085 -0.01084 3.13016 D32 0.16462 0.00007 0.00000 -0.03565 -0.03587 0.12875 D33 -1.08244 -0.00395 0.00000 -0.04675 -0.04672 -1.12916 D34 2.22436 -0.00806 0.00000 -0.07156 -0.07175 2.15262 D35 -0.63552 0.00028 0.00000 0.01173 0.01142 -0.62410 D36 -2.88991 0.00072 0.00000 0.01496 0.01469 -2.87522 D37 1.40679 -0.00257 0.00000 0.00879 0.00853 1.41532 D38 -3.11709 -0.00114 0.00000 -0.00067 -0.00069 -3.11778 D39 0.91171 -0.00071 0.00000 0.00256 0.00257 0.91428 D40 -1.07478 -0.00400 0.00000 -0.00361 -0.00358 -1.07836 D41 1.13609 0.00822 0.00000 0.03234 0.03248 1.16857 D42 -1.11829 0.00866 0.00000 0.03557 0.03574 -1.08255 D43 -3.10478 0.00537 0.00000 0.02940 0.02959 -3.07520 D44 3.08882 0.00477 0.00000 0.05285 0.05262 3.14144 D45 0.95173 -0.00072 0.00000 0.03728 0.03755 0.98928 D46 -1.06993 0.01260 0.00000 0.05319 0.05296 -1.01697 D47 1.07391 0.00268 0.00000 0.03046 0.03061 1.10452 D48 -1.06317 -0.00280 0.00000 0.01488 0.01553 -1.04765 D49 -3.08484 0.01051 0.00000 0.03079 0.03094 -3.05389 D50 -1.03895 0.00127 0.00000 0.03852 0.03844 -1.00051 D51 3.10715 -0.00421 0.00000 0.02295 0.02336 3.13051 D52 1.08548 0.00910 0.00000 0.03885 0.03878 1.12426 D53 0.00058 -0.00001 0.00000 0.03762 0.03743 0.03801 D54 2.28922 -0.00523 0.00000 0.02558 0.02540 2.31462 D55 -1.91987 -0.01005 0.00000 0.01561 0.01557 -1.90430 D56 -2.28790 0.00522 0.00000 0.04156 0.04150 -2.24640 D57 0.00074 0.00000 0.00000 0.02952 0.02947 0.03021 D58 2.07484 -0.00482 0.00000 0.01955 0.01964 2.09448 D59 1.92110 0.01004 0.00000 0.05266 0.05258 1.97368 D60 -2.07344 0.00482 0.00000 0.04062 0.04055 -2.03289 D61 0.00066 0.00000 0.00000 0.03065 0.03072 0.03138 D62 -0.00075 0.00001 0.00000 -0.03183 -0.03122 -0.03197 D63 2.11773 -0.00987 0.00000 -0.07174 -0.07228 2.04545 D64 -1.95381 -0.00624 0.00000 0.02085 0.02114 -1.93267 D65 -2.11998 0.00989 0.00000 -0.00311 -0.00256 -2.12254 D66 -0.00150 0.00001 0.00000 -0.04302 -0.04362 -0.04512 D67 2.21015 0.00364 0.00000 0.04957 0.04980 2.25995 D68 1.95219 0.00628 0.00000 -0.03868 -0.03826 1.91393 D69 -2.21252 -0.00360 0.00000 -0.07859 -0.07932 -2.29184 D70 -0.00087 0.00003 0.00000 0.01400 0.01410 0.01323 D71 2.14840 -0.01032 0.00000 -0.01327 -0.01330 2.13510 D72 -1.24177 0.00137 0.00000 0.02275 0.02279 -1.21897 D73 -2.06419 -0.01215 0.00000 -0.05711 -0.05740 -2.12159 D74 0.82882 -0.00047 0.00000 -0.02110 -0.02131 0.80751 D75 0.11892 -0.00309 0.00000 -0.01470 -0.01487 0.10405 D76 3.01194 0.00859 0.00000 0.02132 0.02123 3.03316 D77 -2.14703 0.01030 0.00000 0.04751 0.04739 -2.09963 D78 1.24268 -0.00136 0.00000 0.01306 0.01295 1.25563 D79 -0.11755 0.00307 0.00000 -0.00711 -0.00743 -0.12497 D80 -3.01102 -0.00859 0.00000 -0.04156 -0.04187 -3.05290 D81 2.06613 0.01213 0.00000 0.09192 0.09242 2.15855 D82 -0.82734 0.00048 0.00000 0.05747 0.05797 -0.76937 D83 0.19456 -0.00329 0.00000 -0.00268 -0.00249 0.19207 D84 -3.13299 0.00489 0.00000 0.02273 0.02294 -3.11005 D85 -0.19503 0.00328 0.00000 0.01055 0.01066 -0.18437 D86 3.13281 -0.00490 0.00000 -0.01361 -0.01397 3.11884 Item Value Threshold Converged? Maximum Force 0.106756 0.000450 NO RMS Force 0.015698 0.000300 NO Maximum Displacement 0.162541 0.001800 NO RMS Displacement 0.037159 0.001200 NO Predicted change in Energy=-1.502489D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997116 0.676932 1.468330 2 6 0 1.346707 1.399802 0.298292 3 6 0 1.283508 -1.367631 0.229966 4 6 0 0.973933 -0.679244 1.441542 5 1 0 0.899613 1.281195 2.378433 6 1 0 0.865899 -1.317636 2.326198 7 6 0 2.370180 0.779385 -0.575070 8 1 0 2.388927 1.190377 -1.615499 9 1 0 3.301228 1.137695 -0.056461 10 6 0 2.355178 -0.745886 -0.592452 11 1 0 2.397696 -1.130859 -1.641875 12 1 0 3.261336 -1.133926 -0.054073 13 1 0 1.263783 -2.480366 0.254237 14 1 0 1.316371 2.510351 0.334015 15 6 0 -0.318801 -0.706462 -0.918502 16 1 0 -0.215166 -1.172201 -1.926206 17 6 0 -0.334987 0.670164 -0.959518 18 1 0 -0.197712 1.097938 -1.975565 19 6 0 -1.469935 1.140878 -0.211991 20 6 0 -1.463326 -1.146742 -0.152092 21 8 0 -2.216729 0.000139 0.131604 22 8 0 -1.989545 -2.212177 0.124259 23 8 0 -2.006372 2.211698 0.020665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419065 0.000000 3 C 2.407448 2.768997 0.000000 4 C 1.356639 2.401752 1.427456 0.000000 5 H 1.096781 2.130950 3.432137 2.174076 0.000000 6 H 2.175191 3.424623 2.138010 1.096280 2.599574 7 C 2.463998 1.481612 2.537443 2.853740 3.337299 8 H 3.422100 2.189218 3.342319 3.852687 4.263543 9 H 2.801111 2.003672 3.229535 3.310828 3.423019 10 C 2.848783 2.532669 1.487082 2.459555 3.879933 11 H 3.860454 3.357539 2.191178 3.426152 4.921903 12 H 3.274693 3.195269 2.011741 2.770526 4.162647 13 H 3.393179 3.881304 1.113175 2.176637 4.335224 14 H 2.179453 1.111537 3.879516 3.393728 2.421602 15 C 3.056531 2.948025 2.079306 2.691042 4.037956 16 H 4.051147 3.742063 2.633114 3.605370 5.078563 17 C 2.769294 2.223185 2.861294 3.049469 3.611026 18 H 3.669506 2.765281 3.624556 4.025885 4.493885 19 C 3.020773 2.874179 3.750918 3.466916 3.513509 20 C 3.464871 3.818903 2.782060 2.949315 4.228702 21 O 3.545939 3.832091 3.759272 3.515369 4.049806 22 O 4.367336 4.920087 3.381909 3.587105 5.062824 23 O 3.670447 3.461126 4.866077 4.388468 3.856119 6 7 8 9 10 6 H 0.000000 7 C 3.883003 0.000000 8 H 4.913931 1.118820 0.000000 9 H 4.199588 1.124362 1.807116 0.000000 10 C 3.326163 1.525444 2.190178 2.174896 0.000000 11 H 4.257568 2.188118 2.321403 2.911399 1.118616 12 H 3.381946 2.174018 2.932837 2.271973 1.123187 13 H 2.408999 3.540881 4.270388 4.163902 2.217306 14 H 4.338801 2.221079 2.587144 2.444650 3.541262 15 C 3.507865 3.091328 3.378697 4.153148 2.694072 16 H 4.390078 3.509740 3.529818 4.603976 2.926997 17 C 4.023605 2.734531 2.849674 3.775732 3.062176 18 H 5.046922 2.942267 2.613216 3.990880 3.439468 19 C 4.235895 3.874144 4.106471 4.773699 4.282069 20 C 3.405351 4.310992 4.737462 5.284768 3.864657 21 O 4.006914 4.705991 5.067653 5.637132 4.688618 22 O 3.715144 5.333452 5.811640 6.264709 4.641153 23 O 5.101138 4.643343 4.799873 5.415722 5.305311 11 12 13 14 15 11 H 0.000000 12 H 1.807484 0.000000 13 H 2.588854 2.428616 0.000000 14 H 4.281567 4.149007 4.991631 0.000000 15 C 2.843015 3.707741 2.650778 3.819747 0.000000 16 H 2.628612 3.948723 2.941584 4.584254 1.114953 17 C 3.343179 4.124089 3.735653 2.790429 1.377332 18 H 3.437300 4.542947 4.462314 3.101857 2.094732 19 C 4.707858 5.252105 4.561139 3.152313 2.288434 20 C 4.138501 4.725697 3.062806 4.619236 1.446087 21 O 5.071222 5.597301 4.275735 4.338770 2.281258 22 O 4.851428 5.363412 3.266950 5.768478 2.479095 23 O 5.773434 6.240796 5.723979 3.350821 3.499369 16 17 18 19 20 16 H 0.000000 17 C 2.084023 0.000000 18 H 2.270743 1.110939 0.000000 19 C 3.140591 1.438220 2.174991 0.000000 20 C 2.169338 2.286096 3.156805 2.288413 0.000000 21 O 3.100841 2.276057 3.117972 1.406074 1.401226 22 O 2.904200 3.495715 4.310079 3.409697 1.220012 23 O 4.295287 2.476007 2.914900 1.220061 3.406444 21 22 23 21 O 0.000000 22 O 2.223962 0.000000 23 O 2.224309 4.425119 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 -1.039390 -0.640493 1.450276 2 6 0 -1.371981 -1.375964 0.283139 3 6 0 -1.269223 1.389049 0.175936 4 6 0 -0.996972 0.714702 1.404255 5 1 0 -0.971073 -1.232382 2.371106 6 1 0 -0.900474 1.364697 2.281766 7 6 0 -2.366557 -0.754970 -0.622598 8 1 0 -2.367107 -1.181127 -1.657077 9 1 0 -3.314076 -1.093008 -0.120474 10 6 0 -2.330209 0.769535 -0.661872 11 1 0 -2.343381 1.139367 -1.717501 12 1 0 -3.243049 1.177658 -0.150295 13 1 0 -1.234776 2.501658 0.184425 14 1 0 -1.357728 -2.486164 0.335747 15 6 0 0.349743 0.689437 -0.925429 16 1 0 0.275630 1.141459 -1.941945 17 6 0 0.347953 -0.687740 -0.945978 18 1 0 0.228129 -1.128725 -1.958579 19 6 0 1.458904 -1.162429 -0.165637 20 6 0 1.482350 1.125712 -0.139277 21 8 0 2.213230 -0.026806 0.178451 22 8 0 2.016685 2.188000 0.133593 23 8 0 1.975110 -2.236755 0.094947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595097 0.8369915 0.6390490 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0648227495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.003705 -0.002896 0.006367 Ang= 0.91 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=3.25D-04 Max=6.39D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-04 Max=1.76D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.98D-05 Max=1.73D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.54D-06 Max=4.73D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.10D-07 Max=1.16D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.02D-07 Max=2.55D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.72D-08 Max=3.45D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.18D-09 Max=3.74D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=9.92D-10 Max=7.24D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Minimum is close to point 2 DX= 9.11D-03 DF= -2.06D-08 DXR= 9.02D-03 DFR= 8.14D-05 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-06 Max=7.08D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.06D-06 Max=2.21D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.29D-07 Max=2.95D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.27D-08 Max=2.26D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.04D-09 Max=4.35D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.53D-09 Max=1.52D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=2.99D-10 Max=2.55D-09 NDo= 1 Linear equations converged to 6.303D-10 6.303D-09 after 6 iterations. SCF Done: E(RAM1) = -0.828848076014E-02 a.u. after 5 cycles Convg = 0.9983D-07 27 Fock formations. S**2 = 0.0000 -V/T = 0.9998 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 0.012231611 0.021025706 0.003240070 2 6 -0.032873120 -0.012662818 -0.022022792 3 6 -0.032528627 0.014059275 -0.020961665 4 6 0.012234060 -0.022009066 0.001716859 5 1 -0.011476043 -0.002725350 0.005434453 6 1 -0.011324465 0.002857818 0.005720831 7 6 0.007704362 -0.001581931 0.002102125 8 1 -0.004319258 -0.000109390 0.000853387 9 1 0.011970303 -0.002705435 -0.005525615 10 6 0.007631960 0.000999801 0.002226237 11 1 -0.004307615 0.000176514 0.000706051 12 1 0.012153283 0.002573512 -0.005013830 13 1 -0.006253063 0.007628002 -0.005984243 14 1 -0.006090357 -0.007394235 -0.005928714 15 6 0.057316639 -0.081870654 -0.013981384 16 1 0.012436133 -0.012108997 0.010588486 17 6 0.056848220 0.079910094 -0.017090558 18 1 0.012249488 0.012677938 0.010424441 19 6 -0.036003837 0.014939628 0.004535582 20 6 -0.036054338 -0.014613006 0.005363908 21 8 -0.024324942 0.000642306 0.031176261 22 8 0.001400418 -0.004295321 0.006293923 23 8 0.001379185 0.004585609 0.006126186 ------------------------------------------------------------------- Cartesian Forces: Max 0.081870654 RMS 0.021359699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070604435 RMS 0.010872138 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 --- -0.05561 0.00167 0.00194 0.00517 0.00976 Eigenvalues --- 0.01141 0.01271 0.01310 0.01690 0.01859 Eigenvalues --- 0.02183 0.02318 0.02715 0.02813 0.03113 Eigenvalues --- 0.03271 0.03692 0.03757 0.03935 0.03991 Eigenvalues --- 0.04118 0.04358 0.04514 0.04640 0.05645 Eigenvalues --- 0.06226 0.06884 0.07491 0.08025 0.08219 Eigenvalues --- 0.09024 0.10177 0.11077 0.11111 0.12457 Eigenvalues --- 0.13814 0.15381 0.17066 0.17976 0.28291 Eigenvalues --- 0.31879 0.31915 0.32369 0.32420 0.32842 Eigenvalues --- 0.32958 0.33170 0.34077 0.36310 0.36746 Eigenvalues --- 0.38197 0.40060 0.41425 0.42310 0.44177 Eigenvalues --- 0.46609 0.51488 0.53151 0.57606 0.68669 Eigenvalues --- 0.78742 1.19647 1.20976 Eigenvectors required to have negative eigenvalues: R10 R6 D1 D29 D13 1 -0.58934 -0.57797 -0.13023 0.12813 0.12573 D4 D35 D30 D69 D67 1 -0.12361 -0.12316 0.12133 0.11236 -0.11066 RFO step: Lambda0=2.249877458D-02 Lambda=-5.44874266D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.04387441 RMS(Int)= 0.00215582 Iteration 2 RMS(Cart)= 0.00190207 RMS(Int)= 0.00077482 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00077482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68164 0.00362 0.00000 -0.03757 -0.03761 2.64404 R2 2.56368 0.01206 0.00000 0.03573 0.03577 2.59944 R3 2.07262 0.00403 0.00000 0.00561 0.00561 2.07822 R4 2.79984 0.01541 0.00000 0.00566 0.00556 2.80540 R5 2.10050 -0.00741 0.00000 -0.01195 -0.01195 2.08855 R6 4.20121 -0.03675 0.00000 0.10275 0.10284 4.30405 R7 2.69750 0.00287 0.00000 -0.04006 -0.03999 2.65752 R8 2.81018 0.01549 0.00000 0.00356 0.00349 2.81367 R9 2.10360 -0.00764 0.00000 -0.01284 -0.01284 2.09076 R10 3.92932 -0.03627 0.00000 0.12580 0.12580 4.05512 R11 2.07167 0.00407 0.00000 0.00587 0.00587 2.07754 R12 2.11426 -0.00091 0.00000 -0.00028 -0.00028 2.11398 R13 2.12474 0.00650 0.00000 0.00854 0.00854 2.13328 R14 2.88267 0.00367 0.00000 -0.00318 -0.00338 2.87929 R15 2.11388 -0.00089 0.00000 -0.00029 -0.00029 2.11359 R16 2.12252 0.00651 0.00000 0.00886 0.00886 2.13138 R17 2.10696 -0.00336 0.00000 -0.02235 -0.02235 2.08461 R18 2.60278 0.07060 0.00000 0.03448 0.03558 2.63836 R19 2.73271 0.05091 0.00000 0.04227 0.04257 2.77528 R20 2.09937 -0.00314 0.00000 -0.02080 -0.02080 2.07857 R21 2.71784 0.05069 0.00000 0.04286 0.04313 2.76097 R22 2.65709 0.02627 0.00000 0.00986 0.00909 2.66618 R23 2.30558 0.00459 0.00000 0.00058 0.00058 2.30616 R24 2.64793 0.02624 0.00000 0.00953 0.00878 2.65671 R25 2.30549 0.00457 0.00000 0.00054 0.00054 2.30603 A1 2.09111 -0.00060 0.00000 -0.00277 -0.00358 2.08754 A2 2.01023 0.00811 0.00000 0.04589 0.04567 2.05590 A3 2.17198 -0.00681 0.00000 -0.03566 -0.03607 2.13591 A4 2.02962 0.00147 0.00000 0.04198 0.04080 2.07042 A5 2.06658 -0.00222 0.00000 0.00742 0.00581 2.07239 A6 1.68399 0.00492 0.00000 -0.00975 -0.00894 1.67505 A7 2.04448 0.00239 0.00000 0.00234 -0.00001 2.04447 A8 1.62242 -0.00002 0.00000 -0.02962 -0.02943 1.59299 A9 1.90227 -0.00734 0.00000 -0.04898 -0.04912 1.85315 A10 2.00873 0.00160 0.00000 0.04487 0.04368 2.05241 A11 2.04846 -0.00200 0.00000 0.01094 0.00904 2.05751 A12 1.71968 0.00443 0.00000 -0.01353 -0.01270 1.70698 A13 2.02947 0.00248 0.00000 0.00721 0.00467 2.03414 A14 1.68799 -0.00011 0.00000 -0.03198 -0.03168 1.65632 A15 1.89256 -0.00711 0.00000 -0.04854 -0.04855 1.84401 A16 2.08879 -0.00064 0.00000 -0.00261 -0.00331 2.08548 A17 2.17472 -0.00676 0.00000 -0.03566 -0.03613 2.13859 A18 2.01028 0.00810 0.00000 0.04559 0.04531 2.05558 A19 1.98878 -0.00473 0.00000 -0.01918 -0.01894 1.96984 A20 1.73826 0.01041 0.00000 0.04073 0.04101 1.77927 A21 2.00272 -0.00094 0.00000 -0.00261 -0.00318 1.99954 A22 1.87338 -0.00127 0.00000 -0.00701 -0.00693 1.86645 A23 1.93571 0.00280 0.00000 0.00761 0.00751 1.94322 A24 1.90926 -0.00598 0.00000 -0.01776 -0.01759 1.89167 A25 2.00296 -0.00072 0.00000 -0.00368 -0.00426 1.99870 A26 1.98486 -0.00462 0.00000 -0.01739 -0.01714 1.96772 A27 1.74352 0.01011 0.00000 0.03888 0.03911 1.78263 A28 1.93310 0.00250 0.00000 0.00716 0.00705 1.94015 A29 1.90927 -0.00580 0.00000 -0.01651 -0.01628 1.89299 A30 1.87561 -0.00120 0.00000 -0.00678 -0.00673 1.86888 A31 1.86999 -0.00964 0.00000 -0.07576 -0.07390 1.79610 A32 1.92124 -0.00474 0.00000 -0.01932 -0.01943 1.90181 A33 1.79298 0.01029 0.00000 -0.02521 -0.02592 1.76706 A34 1.97326 0.01083 0.00000 0.06938 0.06699 2.04025 A35 2.01019 0.00361 0.00000 0.04877 0.04543 2.05562 A36 1.88682 -0.01081 0.00000 -0.01080 -0.01124 1.87558 A37 1.87789 -0.00424 0.00000 -0.01277 -0.01280 1.86509 A38 1.87297 -0.00948 0.00000 -0.07640 -0.07475 1.79822 A39 1.76751 0.00964 0.00000 -0.02687 -0.02745 1.74006 A40 1.99395 0.01042 0.00000 0.06494 0.06274 2.05670 A41 1.89749 -0.01065 0.00000 -0.01314 -0.01347 1.88403 A42 2.03403 0.00351 0.00000 0.04565 0.04223 2.07626 A43 1.85522 0.00971 0.00000 0.02009 0.02049 1.87571 A44 2.39401 -0.00408 0.00000 -0.01185 -0.01280 2.38121 A45 2.01743 -0.00415 0.00000 0.00140 0.00057 2.01800 A46 1.85840 0.00981 0.00000 0.01890 0.01933 1.87773 A47 2.38520 -0.00418 0.00000 -0.01146 -0.01243 2.37277 A48 2.02307 -0.00412 0.00000 0.00225 0.00139 2.02446 A49 1.90603 0.00287 0.00000 -0.01065 -0.01095 1.89508 D1 -0.60776 -0.00014 0.00000 0.06124 0.06126 -0.54649 D2 3.09693 -0.00386 0.00000 -0.03231 -0.03279 3.06414 D3 1.07737 0.00260 0.00000 0.03003 0.02956 1.10693 D4 2.39005 0.00438 0.00000 0.11231 0.11326 2.50330 D5 -0.18845 0.00066 0.00000 0.01876 0.01920 -0.16925 D6 -2.20801 0.00711 0.00000 0.08110 0.08155 -2.12646 D7 -0.01534 -0.00005 0.00000 0.00081 0.00079 -0.01455 D8 2.97202 0.00636 0.00000 0.06457 0.06281 3.03483 D9 -2.99902 -0.00637 0.00000 -0.06268 -0.06095 -3.05997 D10 -0.01166 0.00005 0.00000 0.00107 0.00107 -0.01060 D11 2.82325 -0.00131 0.00000 -0.06736 -0.06757 2.75568 D12 -1.47132 0.00125 0.00000 -0.05996 -0.06029 -1.53161 D13 0.56482 0.00006 0.00000 -0.05752 -0.05757 0.50725 D14 -0.87415 0.00085 0.00000 0.02644 0.02663 -0.84752 D15 1.11446 0.00341 0.00000 0.03384 0.03391 1.14837 D16 -3.13258 0.00222 0.00000 0.03628 0.03663 -3.09595 D17 1.10019 -0.00701 0.00000 -0.04675 -0.04639 1.05381 D18 3.08881 -0.00444 0.00000 -0.03935 -0.03910 3.04970 D19 -1.15824 -0.00563 0.00000 -0.03692 -0.03638 -1.19462 D20 -0.93168 -0.00002 0.00000 -0.01452 -0.01444 -0.94612 D21 -3.08496 -0.00451 0.00000 -0.04031 -0.03972 -3.12468 D22 1.05772 -0.00915 0.00000 -0.04539 -0.04494 1.01279 D23 1.10836 0.00203 0.00000 0.02232 0.02171 1.13007 D24 -1.04492 -0.00246 0.00000 -0.00346 -0.00357 -1.04849 D25 3.09776 -0.00710 0.00000 -0.00854 -0.00878 3.08898 D26 -3.07944 0.00272 0.00000 -0.00048 -0.00049 -3.07993 D27 1.05047 -0.00177 0.00000 -0.02626 -0.02577 1.02470 D28 -1.09003 -0.00641 0.00000 -0.03134 -0.03098 -1.12102 D29 0.64380 0.00012 0.00000 -0.06014 -0.06020 0.58361 D30 -2.35761 -0.00451 0.00000 -0.11151 -0.11252 -2.47013 D31 3.13016 0.00410 0.00000 0.03428 0.03483 -3.11819 D32 0.12875 -0.00052 0.00000 -0.01709 -0.01749 0.11126 D33 -1.12916 -0.00240 0.00000 -0.02823 -0.02774 -1.15691 D34 2.15262 -0.00703 0.00000 -0.07960 -0.08007 2.07255 D35 -0.62410 -0.00014 0.00000 0.05593 0.05607 -0.56803 D36 -2.87522 0.00129 0.00000 0.06553 0.06584 -2.80938 D37 1.41532 -0.00119 0.00000 0.05838 0.05877 1.47409 D38 -3.11778 -0.00235 0.00000 -0.03865 -0.03911 3.12629 D39 0.91428 -0.00092 0.00000 -0.02906 -0.02934 0.88494 D40 -1.07836 -0.00340 0.00000 -0.03621 -0.03640 -1.11477 D41 1.16857 0.00515 0.00000 0.03464 0.03408 1.20265 D42 -1.08255 0.00658 0.00000 0.04423 0.04385 -1.03870 D43 -3.07520 0.00411 0.00000 0.03708 0.03679 -3.03841 D44 3.14144 0.00443 0.00000 0.04088 0.04057 -3.10117 D45 0.98928 0.00020 0.00000 0.01603 0.01601 1.00529 D46 -1.01697 0.00933 0.00000 0.04931 0.04882 -0.96815 D47 1.10452 0.00188 0.00000 0.00463 0.00491 1.10943 D48 -1.04765 -0.00234 0.00000 -0.02021 -0.01966 -1.06730 D49 -3.05389 0.00678 0.00000 0.01306 0.01315 -3.04074 D50 -1.00051 0.00157 0.00000 0.02749 0.02718 -0.97333 D51 3.13051 -0.00265 0.00000 0.00264 0.00262 3.13313 D52 1.12426 0.00647 0.00000 0.03592 0.03542 1.15969 D53 0.03801 -0.00015 0.00000 -0.00058 -0.00060 0.03740 D54 2.31462 -0.00501 0.00000 -0.02185 -0.02205 2.29257 D55 -1.90430 -0.00856 0.00000 -0.03608 -0.03612 -1.94042 D56 -2.24640 0.00481 0.00000 0.02195 0.02213 -2.22428 D57 0.03021 -0.00004 0.00000 0.00068 0.00068 0.03089 D58 2.09448 -0.00360 0.00000 -0.01355 -0.01339 2.08108 D59 1.97368 0.00840 0.00000 0.03702 0.03703 2.01071 D60 -2.03289 0.00354 0.00000 0.01575 0.01558 -2.01731 D61 0.03138 -0.00001 0.00000 0.00152 0.00150 0.03288 D62 -0.03197 -0.00007 0.00000 -0.00027 -0.00028 -0.03225 D63 2.04545 -0.00852 0.00000 -0.06529 -0.06627 1.97918 D64 -1.93267 -0.00435 0.00000 0.04247 0.04249 -1.89017 D65 -2.12254 0.00832 0.00000 0.06364 0.06479 -2.05776 D66 -0.04512 -0.00013 0.00000 -0.00137 -0.00120 -0.04632 D67 2.25995 0.00404 0.00000 0.10639 0.10756 2.36750 D68 1.91393 0.00402 0.00000 -0.04509 -0.04514 1.86879 D69 -2.29184 -0.00443 0.00000 -0.11010 -0.11113 -2.40296 D70 0.01323 -0.00026 0.00000 -0.00234 -0.00237 0.01086 D71 2.13510 -0.00752 0.00000 -0.04816 -0.04771 2.08740 D72 -1.21897 0.00211 0.00000 0.01496 0.01540 -1.20358 D73 -2.12159 -0.01087 0.00000 -0.13197 -0.13280 -2.25440 D74 0.80751 -0.00123 0.00000 -0.06885 -0.06970 0.73781 D75 0.10405 -0.00259 0.00000 -0.00981 -0.00982 0.09424 D76 3.03316 0.00705 0.00000 0.05331 0.05329 3.08645 D77 -2.09963 0.00700 0.00000 0.04432 0.04381 -2.05582 D78 1.25563 -0.00246 0.00000 -0.01884 -0.01937 1.23626 D79 -0.12497 0.00279 0.00000 0.01312 0.01323 -0.11174 D80 -3.05290 -0.00668 0.00000 -0.05003 -0.04995 -3.10285 D81 2.15855 0.01055 0.00000 0.13312 0.13402 2.29257 D82 -0.76937 0.00109 0.00000 0.06997 0.07084 -0.69854 D83 0.19207 -0.00339 0.00000 -0.02017 -0.02023 0.17184 D84 -3.11005 0.00329 0.00000 0.02478 0.02546 -3.08459 D85 -0.18437 0.00339 0.00000 0.01911 0.01911 -0.16526 D86 3.11884 -0.00349 0.00000 -0.02643 -0.02713 3.09171 Item Value Threshold Converged? Maximum Force 0.070604 0.000450 NO RMS Force 0.010872 0.000300 NO Maximum Displacement 0.226386 0.001800 NO RMS Displacement 0.043482 0.001200 NO Predicted change in Energy=-1.734989D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978594 0.684417 1.464359 2 6 0 1.373104 1.392123 0.323668 3 6 0 1.317899 -1.365689 0.257583 4 6 0 0.958314 -0.690743 1.437759 5 1 0 0.779815 1.258718 2.380935 6 1 0 0.752140 -1.296392 2.331813 7 6 0 2.375586 0.778146 -0.582955 8 1 0 2.338293 1.197024 -1.619571 9 1 0 3.347698 1.122491 -0.123828 10 6 0 2.365201 -0.745379 -0.599902 11 1 0 2.354551 -1.137469 -1.647333 12 1 0 3.315695 -1.114389 -0.117721 13 1 0 1.270479 -2.471052 0.258669 14 1 0 1.313394 2.495653 0.335844 15 6 0 -0.324817 -0.716866 -0.961148 16 1 0 -0.146571 -1.241875 -1.914818 17 6 0 -0.336758 0.678674 -1.001043 18 1 0 -0.125007 1.166871 -1.963682 19 6 0 -1.472687 1.142034 -0.207568 20 6 0 -1.470829 -1.144348 -0.148283 21 8 0 -2.213824 0.004324 0.175731 22 8 0 -1.966381 -2.211099 0.176669 23 8 0 -1.974988 2.218249 0.073059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399165 0.000000 3 C 2.402992 2.759156 0.000000 4 C 1.375567 2.398246 1.406297 0.000000 5 H 1.099749 2.145259 3.418432 2.172980 0.000000 6 H 2.174249 3.412675 2.151120 1.099386 2.555732 7 C 2.480295 1.484554 2.534015 2.872208 3.400306 8 H 3.409130 2.178493 3.336526 3.849062 4.293799 9 H 2.885637 2.042542 3.233666 3.381646 3.589766 10 C 2.868479 2.531038 1.488928 2.476768 3.926226 11 H 3.859424 3.353643 2.180696 3.415675 4.944538 12 H 3.346747 3.201732 2.048216 2.855913 4.278505 13 H 3.390556 3.865085 1.106381 2.158055 4.319254 14 H 2.160142 1.105212 3.862138 3.390195 2.448900 15 C 3.089589 2.996919 2.145878 2.720637 4.036418 16 H 4.049127 3.776000 2.622847 3.572714 5.056150 17 C 2.794350 2.277607 2.915724 3.082251 3.608457 18 H 3.633479 2.743546 3.664677 4.024192 4.438788 19 C 3.002255 2.905732 3.780530 3.460627 3.433326 20 C 3.456106 3.839840 2.826787 2.936328 4.151755 21 O 3.509220 3.848886 3.789024 3.484005 3.924068 22 O 4.326088 4.914974 3.392309 3.529259 4.943684 23 O 3.607216 3.457601 4.870499 4.350736 3.719668 6 7 8 9 10 6 H 0.000000 7 C 3.928760 0.000000 8 H 4.934211 1.118670 0.000000 9 H 4.314868 1.128881 1.806018 0.000000 10 C 3.391244 1.523655 2.193941 2.163535 0.000000 11 H 4.292619 2.191558 2.334715 2.900832 1.118463 12 H 3.550373 2.163779 2.924637 2.237117 1.127876 13 H 2.438529 3.533678 4.257088 4.168296 2.216644 14 H 4.321863 2.218620 2.561348 2.497052 3.533583 15 C 3.512731 3.109705 3.344943 4.191861 2.714315 16 H 4.341028 3.495085 3.494273 4.583425 2.878283 17 C 4.024240 2.746179 2.794129 3.813357 3.080491 18 H 5.028750 2.882791 2.487402 3.930231 3.423118 19 C 4.164640 3.883623 4.064522 4.821152 4.294838 20 C 3.334004 4.322017 4.707028 5.325163 3.883074 21 O 3.890693 4.715621 5.036607 5.680718 4.704374 22 O 3.587713 5.325907 5.776850 6.280331 4.638319 23 O 4.989177 4.629442 4.744711 5.437870 5.298415 11 12 13 14 15 11 H 0.000000 12 H 1.806666 0.000000 13 H 2.566418 2.482964 0.000000 14 H 4.268088 4.152991 4.967491 0.000000 15 C 2.797636 3.758020 2.666476 3.832258 0.000000 16 H 2.517551 3.902959 2.871055 4.600662 1.103128 17 C 3.310470 4.163621 3.753780 2.794938 1.396161 18 H 3.399746 4.522185 4.485612 3.020344 2.143237 19 C 4.681539 5.294158 4.560343 3.144810 2.311060 20 C 4.108617 4.786715 3.072544 4.608241 1.468617 21 O 5.049485 5.649178 4.274896 4.321299 2.319689 22 O 4.811457 5.402755 3.248317 5.738970 2.494412 23 O 5.741559 6.255733 5.705879 3.310508 3.522435 16 17 18 19 20 16 H 0.000000 17 C 2.135337 0.000000 18 H 2.409338 1.099932 0.000000 19 C 3.218121 1.461040 2.213774 0.000000 20 C 2.209935 2.310135 3.232436 2.287151 0.000000 21 O 3.193265 2.315799 3.208077 1.410881 1.405871 22 O 2.936906 3.520435 4.402550 3.410992 1.220297 23 O 4.389443 2.491542 2.945528 1.220367 3.407378 21 22 23 21 O 0.000000 22 O 2.229199 0.000000 23 O 2.229136 4.430568 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 -0.989230 -0.649388 1.455677 2 6 0 -1.385532 -1.369522 0.323417 3 6 0 -1.297214 1.386138 0.216260 4 6 0 -0.952473 0.724881 1.408554 5 1 0 -0.802567 -1.212100 2.381938 6 1 0 -0.744280 1.341475 2.294621 7 6 0 -2.375413 -0.757521 -0.598262 8 1 0 -2.337121 -1.192398 -1.628232 9 1 0 -3.354174 -1.083422 -0.139801 10 6 0 -2.346846 0.765347 -0.638021 11 1 0 -2.325506 1.141440 -1.691139 12 1 0 -3.295655 1.152763 -0.167090 13 1 0 -1.236682 2.490756 0.201032 14 1 0 -1.338997 -2.473370 0.352516 15 6 0 0.344681 0.699695 -0.982810 16 1 0 0.178180 1.212322 -1.945297 17 6 0 0.340285 -0.696332 -1.001675 18 1 0 0.128306 -1.196466 -1.958116 19 6 0 1.466042 -1.161023 -0.194597 20 6 0 1.490983 1.125856 -0.169661 21 8 0 2.218411 -0.026472 0.175973 22 8 0 1.997283 2.191474 0.142176 23 8 0 1.953906 -2.238726 0.105136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2482194 0.8350381 0.6397373 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2107788314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000199 -0.005882 -0.000420 Ang= 0.68 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= 4.37D-02 DF= -2.28D-07 DXR= 2.37D-02 DFR= 5.62D-04 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.86D-04 Max=4.78D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.34D-05 Max=1.48D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.70D-05 Max=1.71D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.91D-06 Max=1.89D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.05D-07 Max=5.49D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.19D-08 Max=9.18D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.76D-08 Max=1.29D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=3.32D-09 Max=3.71D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Minimum is close to point 2 DX= 4.73D-04 DF= -4.30D-11 DXR= 4.73D-04 DFR= 2.23D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.96D-06 Max=2.84D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.30D-07 Max=3.10D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.68D-08 Max=6.67D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.64D-08 Max=2.33D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.43D-09 Max=4.90D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.71D-10 Max=9.70D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.66D-10 Max=1.92D-09 NDo= 1 Linear equations converged to 3.805D-10 3.805D-09 after 6 iterations. SCF Done: E(RAM1) = -0.264173518840E-01 a.u. after 6 cycles Convg = 0.5795D-07 28 Fock formations. S**2 = 0.0000 -V/T = 0.9994 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 0.010806921 0.017227025 0.002464156 2 6 -0.017459857 -0.008235033 -0.011155094 3 6 -0.014445644 0.008161705 -0.007983886 4 6 0.010944632 -0.018025048 0.000906785 5 1 -0.009725068 -0.001799697 0.000932606 6 1 -0.009699820 0.002026863 0.001145844 7 6 0.005194278 -0.000194209 0.003733723 8 1 -0.003333570 -0.000621627 0.000198343 9 1 0.005728010 -0.001152963 -0.004898520 10 6 0.004347813 -0.000071289 0.003645442 11 1 -0.003322462 0.000580656 0.000119248 12 1 0.005923329 0.001186269 -0.004587257 13 1 -0.004511491 0.003263677 -0.005565650 14 1 -0.003984249 -0.003072332 -0.005131124 15 6 0.020375133 -0.027813242 -0.009646222 16 1 0.011166544 -0.009603965 0.008851540 17 6 0.022654947 0.027166959 -0.008497242 18 1 0.010914754 0.010065813 0.008721243 19 6 -0.019124248 0.006561546 0.000401075 20 6 -0.018954935 -0.006358899 0.000676844 21 8 -0.006970243 0.000598277 0.019066360 22 8 0.001713640 -0.001663245 0.003346452 23 8 0.001761587 0.001772759 0.003255331 ------------------------------------------------------------------- Cartesian Forces: Max 0.027813242 RMS 0.009837262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027523189 RMS 0.005375986 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 --- -0.06393 0.00159 0.00192 0.00511 0.00987 Eigenvalues --- 0.01141 0.01270 0.01319 0.01657 0.01873 Eigenvalues --- 0.02177 0.02314 0.02706 0.02821 0.03266 Eigenvalues --- 0.03276 0.03624 0.03745 0.03969 0.03971 Eigenvalues --- 0.04139 0.04355 0.04431 0.04621 0.05691 Eigenvalues --- 0.06204 0.06937 0.07480 0.08019 0.08215 Eigenvalues --- 0.09018 0.10189 0.11041 0.11054 0.12415 Eigenvalues --- 0.13773 0.15326 0.16994 0.17923 0.28294 Eigenvalues --- 0.31877 0.31916 0.32368 0.32421 0.32841 Eigenvalues --- 0.32963 0.33166 0.34073 0.36310 0.36739 Eigenvalues --- 0.38179 0.40044 0.41379 0.42294 0.44061 Eigenvalues --- 0.46570 0.51478 0.53082 0.57504 0.68661 Eigenvalues --- 0.78347 1.19646 1.20958 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D1 D30 1 0.59811 0.56331 -0.12830 0.12804 -0.12547 D4 D35 D13 D69 D67 1 0.12492 0.12381 -0.12271 -0.11670 0.11597 RFO step: Lambda0=3.934586934D-03 Lambda=-2.89663511D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.932 Iteration 1 RMS(Cart)= 0.05440790 RMS(Int)= 0.00302946 Iteration 2 RMS(Cart)= 0.00266454 RMS(Int)= 0.00111879 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00111878 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64404 -0.00012 0.00000 -0.02584 -0.02583 2.61821 R2 2.59944 0.01068 0.00000 0.04168 0.04205 2.64150 R3 2.07822 0.00160 0.00000 0.00117 0.00117 2.07939 R4 2.80540 0.00720 0.00000 0.00927 0.00935 2.81475 R5 2.08855 -0.00291 0.00000 -0.00586 -0.00586 2.08269 R6 4.30405 -0.02071 0.00000 -0.06133 -0.06132 4.24273 R7 2.65752 -0.00097 0.00000 -0.03519 -0.03484 2.62268 R8 2.81367 0.00698 0.00000 0.00339 0.00350 2.81716 R9 2.09076 -0.00307 0.00000 -0.00758 -0.00758 2.08318 R10 4.05512 -0.01840 0.00000 0.06192 0.06154 4.11666 R11 2.07754 0.00163 0.00000 0.00174 0.00174 2.07928 R12 2.11398 -0.00031 0.00000 0.00239 0.00239 2.11637 R13 2.13328 0.00259 0.00000 0.00026 0.00026 2.13354 R14 2.87929 0.00192 0.00000 -0.00063 -0.00041 2.87888 R15 2.11359 -0.00028 0.00000 0.00242 0.00242 2.11601 R16 2.13138 0.00264 0.00000 0.00187 0.00187 2.13325 R17 2.08461 -0.00128 0.00000 -0.01622 -0.01622 2.06839 R18 2.63836 0.02752 0.00000 0.01194 0.01226 2.65062 R19 2.77528 0.02362 0.00000 0.03414 0.03449 2.80977 R20 2.07857 -0.00106 0.00000 -0.01202 -0.01202 2.06655 R21 2.76097 0.02362 0.00000 0.03930 0.03949 2.80046 R22 2.66618 0.01055 0.00000 0.00120 0.00040 2.66658 R23 2.30616 0.00159 0.00000 -0.00068 -0.00068 2.30548 R24 2.65671 0.01072 0.00000 0.00518 0.00452 2.66123 R25 2.30603 0.00165 0.00000 -0.00068 -0.00068 2.30534 A1 2.08754 -0.00111 0.00000 -0.00852 -0.00880 2.07873 A2 2.05590 0.00479 0.00000 0.04356 0.04167 2.09757 A3 2.13591 -0.00328 0.00000 -0.02715 -0.02903 2.10687 A4 2.07042 0.00157 0.00000 0.02816 0.02762 2.09804 A5 2.07239 -0.00095 0.00000 0.01376 0.01281 2.08520 A6 1.67505 0.00212 0.00000 0.00369 0.00429 1.67934 A7 2.04447 0.00071 0.00000 -0.00892 -0.01052 2.03395 A8 1.59299 -0.00037 0.00000 -0.00882 -0.00914 1.58386 A9 1.85315 -0.00441 0.00000 -0.06418 -0.06448 1.78867 A10 2.05241 0.00185 0.00000 0.03657 0.03568 2.08808 A11 2.05751 -0.00082 0.00000 0.02161 0.01939 2.07690 A12 1.70698 0.00167 0.00000 -0.01413 -0.01330 1.69368 A13 2.03414 0.00085 0.00000 -0.00197 -0.00491 2.02924 A14 1.65632 -0.00070 0.00000 -0.02827 -0.02823 1.62808 A15 1.84401 -0.00420 0.00000 -0.05815 -0.05821 1.78580 A16 2.08548 -0.00109 0.00000 -0.00871 -0.00867 2.07681 A17 2.13859 -0.00326 0.00000 -0.02753 -0.02960 2.10899 A18 2.05558 0.00474 0.00000 0.04388 0.04178 2.09737 A19 1.96984 -0.00295 0.00000 -0.02892 -0.02913 1.94071 A20 1.77927 0.00635 0.00000 0.05493 0.05489 1.83416 A21 1.99954 -0.00061 0.00000 -0.00659 -0.00662 1.99292 A22 1.86645 -0.00077 0.00000 -0.00571 -0.00525 1.86121 A23 1.94322 0.00080 0.00000 -0.00430 -0.00513 1.93810 A24 1.89167 -0.00242 0.00000 -0.00319 -0.00348 1.88820 A25 1.99870 -0.00046 0.00000 -0.00609 -0.00601 1.99269 A26 1.96772 -0.00281 0.00000 -0.02424 -0.02457 1.94315 A27 1.78263 0.00603 0.00000 0.04788 0.04793 1.83056 A28 1.94015 0.00059 0.00000 -0.00506 -0.00568 1.93447 A29 1.89299 -0.00226 0.00000 -0.00144 -0.00172 1.89127 A30 1.86888 -0.00072 0.00000 -0.00579 -0.00544 1.86345 A31 1.79610 -0.00743 0.00000 -0.12175 -0.11866 1.67743 A32 1.90181 -0.00167 0.00000 -0.01857 -0.01866 1.88315 A33 1.76706 0.00411 0.00000 -0.00376 -0.00388 1.76317 A34 2.04025 0.00659 0.00000 0.08870 0.08426 2.12450 A35 2.05562 0.00228 0.00000 0.03556 0.02975 2.08537 A36 1.87558 -0.00465 0.00000 -0.00656 -0.00708 1.86851 A37 1.86509 -0.00094 0.00000 0.00904 0.00908 1.87417 A38 1.79822 -0.00748 0.00000 -0.12661 -0.12488 1.67334 A39 1.74006 0.00378 0.00000 -0.00342 -0.00334 1.73672 A40 2.05670 0.00619 0.00000 0.07715 0.07457 2.13127 A41 1.88403 -0.00455 0.00000 -0.00968 -0.00985 1.87418 A42 2.07626 0.00204 0.00000 0.02649 0.02130 2.09756 A43 1.87571 0.00478 0.00000 0.01755 0.01745 1.89316 A44 2.38121 -0.00249 0.00000 -0.01632 -0.01743 2.36378 A45 2.01800 -0.00160 0.00000 0.00744 0.00641 2.02441 A46 1.87773 0.00481 0.00000 0.01620 0.01631 1.89404 A47 2.37277 -0.00251 0.00000 -0.01304 -0.01427 2.35850 A48 2.02446 -0.00160 0.00000 0.00551 0.00435 2.02880 A49 1.89508 0.00024 0.00000 -0.00894 -0.00936 1.88571 D1 -0.54649 -0.00007 0.00000 0.02577 0.02542 -0.52108 D2 3.06414 -0.00330 0.00000 -0.04742 -0.04829 3.01585 D3 1.10693 0.00092 0.00000 0.02192 0.02152 1.12845 D4 2.50330 0.00452 0.00000 0.11850 0.11953 2.62284 D5 -0.16925 0.00129 0.00000 0.04531 0.04583 -0.12342 D6 -2.12646 0.00551 0.00000 0.11465 0.11564 -2.01082 D7 -0.01455 0.00004 0.00000 0.00555 0.00549 -0.00906 D8 3.03483 0.00538 0.00000 0.10743 0.10494 3.13977 D9 -3.05997 -0.00521 0.00000 -0.09549 -0.09301 3.13020 D10 -0.01060 0.00013 0.00000 0.00639 0.00644 -0.00416 D11 2.75568 -0.00185 0.00000 -0.05983 -0.05924 2.69644 D12 -1.53161 -0.00045 0.00000 -0.04803 -0.04798 -1.57960 D13 0.50725 0.00030 0.00000 -0.02092 -0.02058 0.48667 D14 -0.84752 0.00088 0.00000 0.01804 0.01823 -0.82929 D15 1.14837 0.00228 0.00000 0.02984 0.02949 1.17786 D16 -3.09595 0.00303 0.00000 0.05696 0.05689 -3.03906 D17 1.05381 -0.00421 0.00000 -0.06182 -0.06153 0.99228 D18 3.04970 -0.00281 0.00000 -0.05002 -0.05027 2.99943 D19 -1.19462 -0.00206 0.00000 -0.02291 -0.02287 -1.21749 D20 -0.94612 -0.00076 0.00000 -0.01512 -0.01498 -0.96110 D21 -3.12468 -0.00347 0.00000 -0.04157 -0.04098 3.11752 D22 1.01279 -0.00450 0.00000 -0.02423 -0.02427 0.98852 D23 1.13007 0.00095 0.00000 0.01244 0.01202 1.14209 D24 -1.04849 -0.00176 0.00000 -0.01401 -0.01399 -1.06247 D25 3.08898 -0.00279 0.00000 0.00332 0.00273 3.09171 D26 -3.07993 0.00076 0.00000 -0.01188 -0.01179 -3.09172 D27 1.02470 -0.00195 0.00000 -0.03833 -0.03780 0.98690 D28 -1.12102 -0.00298 0.00000 -0.02099 -0.02108 -1.14210 D29 0.58361 0.00000 0.00000 -0.03575 -0.03564 0.54797 D30 -2.47013 -0.00469 0.00000 -0.12921 -0.13068 -2.60081 D31 -3.11819 0.00370 0.00000 0.06639 0.06784 -3.05036 D32 0.11126 -0.00099 0.00000 -0.02707 -0.02721 0.08406 D33 -1.15691 -0.00055 0.00000 -0.00373 -0.00300 -1.15990 D34 2.07255 -0.00524 0.00000 -0.09719 -0.09804 1.97451 D35 -0.56803 -0.00022 0.00000 0.03458 0.03464 -0.53340 D36 -2.80938 0.00193 0.00000 0.06939 0.06929 -2.74009 D37 1.47409 0.00060 0.00000 0.05973 0.06005 1.53414 D38 3.12629 -0.00333 0.00000 -0.07353 -0.07344 3.05285 D39 0.88494 -0.00119 0.00000 -0.03872 -0.03878 0.84616 D40 -1.11477 -0.00251 0.00000 -0.04838 -0.04803 -1.16279 D41 1.20265 0.00167 0.00000 0.00991 0.00953 1.21218 D42 -1.03870 0.00381 0.00000 0.04471 0.04419 -0.99452 D43 -3.03841 0.00249 0.00000 0.03506 0.03494 -3.00347 D44 -3.10117 0.00344 0.00000 0.03589 0.03653 -3.06464 D45 1.00529 0.00083 0.00000 0.01132 0.01102 1.01631 D46 -0.96815 0.00475 0.00000 0.02711 0.02717 -0.94097 D47 1.10943 0.00140 0.00000 0.00663 0.00757 1.11700 D48 -1.06730 -0.00121 0.00000 -0.01793 -0.01794 -1.08524 D49 -3.04074 0.00271 0.00000 -0.00214 -0.00178 -3.04253 D50 -0.97333 0.00183 0.00000 0.03407 0.03448 -0.93885 D51 3.13313 -0.00078 0.00000 0.00950 0.00898 -3.14108 D52 1.15969 0.00313 0.00000 0.02529 0.02513 1.18482 D53 0.03740 -0.00022 0.00000 -0.00996 -0.00983 0.02758 D54 2.29257 -0.00403 0.00000 -0.05385 -0.05379 2.23878 D55 -1.94042 -0.00595 0.00000 -0.06470 -0.06466 -2.00509 D56 -2.22428 0.00375 0.00000 0.04063 0.04073 -2.18354 D57 0.03089 -0.00006 0.00000 -0.00326 -0.00323 0.02766 D58 2.08108 -0.00198 0.00000 -0.01411 -0.01411 2.06698 D59 2.01071 0.00571 0.00000 0.05202 0.05211 2.06282 D60 -2.01731 0.00191 0.00000 0.00813 0.00815 -2.00916 D61 0.03288 -0.00001 0.00000 -0.00272 -0.00272 0.03016 D62 -0.03225 -0.00001 0.00000 0.00257 0.00260 -0.02965 D63 1.97918 -0.00660 0.00000 -0.10696 -0.10903 1.87016 D64 -1.89017 -0.00200 0.00000 0.00655 0.00662 -1.88356 D65 -2.05776 0.00662 0.00000 0.11687 0.11981 -1.93795 D66 -0.04632 0.00003 0.00000 0.00734 0.00818 -0.03814 D67 2.36750 0.00463 0.00000 0.12085 0.12382 2.49133 D68 1.86879 0.00177 0.00000 -0.01320 -0.01324 1.85554 D69 -2.40296 -0.00482 0.00000 -0.12273 -0.12487 -2.52783 D70 0.01086 -0.00022 0.00000 -0.00922 -0.00923 0.00164 D71 2.08740 -0.00357 0.00000 -0.04296 -0.04320 2.04420 D72 -1.20358 0.00281 0.00000 0.03647 0.03603 -1.16754 D73 -2.25440 -0.00893 0.00000 -0.17723 -0.17689 -2.43128 D74 0.73781 -0.00254 0.00000 -0.09780 -0.09766 0.64016 D75 0.09424 -0.00184 0.00000 -0.01840 -0.01847 0.07576 D76 3.08645 0.00455 0.00000 0.06103 0.06076 -3.13598 D77 -2.05582 0.00296 0.00000 0.02753 0.02787 -2.02795 D78 1.23626 -0.00330 0.00000 -0.05262 -0.05232 1.18393 D79 -0.11174 0.00209 0.00000 0.03301 0.03341 -0.07833 D80 -3.10285 -0.00417 0.00000 -0.04714 -0.04679 3.13355 D81 2.29257 0.00872 0.00000 0.17240 0.17265 2.46523 D82 -0.69854 0.00246 0.00000 0.09225 0.09246 -0.60607 D83 0.17184 -0.00299 0.00000 -0.04563 -0.04587 0.12597 D84 -3.08459 0.00155 0.00000 0.01295 0.01412 -3.07048 D85 -0.16526 0.00291 0.00000 0.04017 0.04029 -0.12497 D86 3.09171 -0.00180 0.00000 -0.01913 -0.01993 3.07178 Item Value Threshold Converged? Maximum Force 0.027523 0.000450 NO RMS Force 0.005376 0.000300 NO Maximum Displacement 0.263755 0.001800 NO RMS Displacement 0.054235 0.001200 NO Predicted change in Energy=-1.723765D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957713 0.690070 1.457439 2 6 0 1.367435 1.377292 0.326310 3 6 0 1.346134 -1.366689 0.282905 4 6 0 0.951570 -0.707613 1.438802 5 1 0 0.640242 1.241584 2.355131 6 1 0 0.633271 -1.282040 2.321634 7 6 0 2.370758 0.774171 -0.594671 8 1 0 2.264832 1.182319 -1.632190 9 1 0 3.372071 1.125938 -0.209551 10 6 0 2.373312 -0.749238 -0.603705 11 1 0 2.297435 -1.141478 -1.649753 12 1 0 3.362669 -1.105626 -0.193222 13 1 0 1.258973 -2.464674 0.237567 14 1 0 1.262549 2.473809 0.290315 15 6 0 -0.310324 -0.716669 -0.973771 16 1 0 -0.030212 -1.308329 -1.850982 17 6 0 -0.307995 0.685757 -0.998624 18 1 0 0.006076 1.251031 -1.880509 19 6 0 -1.463329 1.144768 -0.191991 20 6 0 -1.474342 -1.136340 -0.149322 21 8 0 -2.200145 0.013262 0.217867 22 8 0 -1.943213 -2.205857 0.203578 23 8 0 -1.926578 2.227978 0.124983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385496 0.000000 3 C 2.400137 2.744407 0.000000 4 C 1.397821 2.399460 1.387861 0.000000 5 H 1.100366 2.159477 3.405215 2.176224 0.000000 6 H 2.177456 3.404755 2.161424 1.100306 2.523855 7 C 2.492975 1.489502 2.530470 2.888735 3.451738 8 H 3.390675 2.163113 3.317987 3.837641 4.305988 9 H 2.966135 2.090189 3.249634 3.455112 3.748847 10 C 2.885107 2.529593 1.490778 2.488959 3.965049 11 H 3.847605 3.333756 2.165839 3.396875 4.946147 12 H 3.425350 3.227345 2.088364 2.938590 4.406258 13 H 3.395770 3.844521 1.102372 2.150517 4.313149 14 H 2.153329 1.102110 3.841415 3.396642 2.483770 15 C 3.081820 2.981570 2.178444 2.722677 3.977426 16 H 3.989392 3.729152 2.539923 3.485317 4.964167 17 C 2.763020 2.245158 2.931040 3.077178 3.529273 18 H 3.515990 2.596014 3.650832 3.968384 4.282861 19 C 2.964593 2.887201 3.798161 3.452903 3.304877 20 C 3.439818 3.823646 2.862686 2.931040 4.049478 21 O 3.459288 3.820990 3.805863 3.455959 3.760913 22 O 4.286482 4.880000 3.395629 3.485725 4.815419 23 O 3.529835 3.408038 4.863869 4.315965 3.540495 6 7 8 9 10 6 H 0.000000 7 C 3.968841 0.000000 8 H 4.936373 1.119934 0.000000 9 H 4.439175 1.129019 1.803624 0.000000 10 C 3.445174 1.523437 2.190995 2.160823 0.000000 11 H 4.308261 2.188215 2.324092 2.893130 1.119744 12 H 3.715539 2.163027 2.917288 2.231644 1.128865 13 H 2.476583 3.524032 4.219988 4.190177 2.211834 14 H 4.316092 2.213616 2.523597 2.552783 3.524357 15 C 3.474149 3.091039 3.266664 4.187990 2.709228 16 H 4.225118 3.417569 3.393880 4.493938 2.764998 17 C 3.972696 2.710482 2.695815 3.789364 3.066689 18 H 4.946496 2.733587 2.273403 3.760009 3.351882 19 C 4.074732 3.872947 3.996845 4.835468 4.298440 20 C 3.250982 4.316617 4.642897 5.348761 3.893682 21 O 3.759241 4.704504 4.972467 5.698273 4.708811 22 O 3.460905 5.303594 5.705910 6.286793 4.626644 23 O 4.868094 4.593317 4.663580 5.422369 5.280517 11 12 13 14 15 11 H 0.000000 12 H 1.804853 0.000000 13 H 2.528087 2.541284 0.000000 14 H 4.231448 4.178118 4.938766 0.000000 15 C 2.727237 3.775106 2.643021 3.775048 0.000000 16 H 2.342279 3.781653 2.713148 4.534418 1.094543 17 C 3.248234 4.163112 3.729446 2.706492 1.402647 18 H 3.320794 4.434804 4.456732 2.790410 2.189548 19 C 4.636306 5.324898 4.541313 3.070729 2.324983 20 C 4.059263 4.837308 3.063522 4.551596 1.486868 21 O 5.004963 5.689096 4.255121 4.248504 2.350367 22 O 4.748771 5.433262 3.212808 5.673068 2.504028 23 O 5.687285 6.260217 5.672866 3.202858 3.534188 16 17 18 19 20 16 H 0.000000 17 C 2.186334 0.000000 18 H 2.559787 1.093571 0.000000 19 C 3.289949 1.481939 2.240878 0.000000 20 C 2.238468 2.324159 3.299725 2.281534 0.000000 21 O 3.276485 2.347835 3.286740 1.411094 1.408263 22 O 2.947261 3.532797 4.482545 3.407851 1.219936 23 O 4.472820 2.502149 2.951538 1.220007 3.405642 21 22 23 21 O 0.000000 22 O 2.233989 0.000000 23 O 2.233480 4.434563 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 -0.924803 -0.663776 1.457844 2 6 0 -1.354921 -1.363714 0.342191 3 6 0 -1.320614 1.379310 0.262104 4 6 0 -0.911982 0.733490 1.420593 5 1 0 -0.596606 -1.205047 2.357910 6 1 0 -0.577574 1.317846 2.290864 7 6 0 -2.368978 -0.767596 -0.571565 8 1 0 -2.280714 -1.189924 -1.605054 9 1 0 -3.366119 -1.109067 -0.166854 10 6 0 -2.364083 0.755554 -0.600751 11 1 0 -2.302007 1.133577 -1.652927 12 1 0 -3.345362 1.122440 -0.180249 13 1 0 -1.228679 2.476136 0.200915 14 1 0 -1.256050 -2.461138 0.319166 15 6 0 0.313484 0.704216 -1.010527 16 1 0 0.023149 1.285707 -1.891208 17 6 0 0.303798 -0.698384 -1.016750 18 1 0 -0.026322 -1.273597 -1.886260 19 6 0 1.468843 -1.152701 -0.221508 20 6 0 1.491855 1.128684 -0.209249 21 8 0 2.217370 -0.019722 0.162229 22 8 0 1.971304 2.200316 0.122378 23 8 0 1.931412 -2.234024 0.102819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2463557 0.8433729 0.6445776 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.8106009614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000020 -0.008150 -0.002297 Ang= 0.97 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 1.49D-01 DF= -6.62D-06 DXR= 9.02D-02 DFR= 8.20D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.09D-04 Max=5.76D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.80D-05 Max=5.94D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.14D-05 Max=1.31D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.30D-06 Max=4.23D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.33D-07 Max=4.77D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.09D-07 Max=1.07D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.07D-08 Max=2.58D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.40D-09 Max=3.43D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=8.68D-10 Max=6.75D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -6.08D-03 DF= -9.17D-09 DXR= 6.12D-03 DFR= 3.76D-05 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.01D-06 Max=7.27D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=8.12D-07 Max=1.78D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.20D-07 Max=2.08D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.40D-08 Max=2.62D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.36D-09 Max=4.80D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.02D-09 Max=1.15D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.77D-10 Max=1.95D-09 NDo= 1 Linear equations converged to 5.444D-10 5.444D-09 after 6 iterations. SCF Done: E(RAM1) = -0.439423637592E-01 a.u. after 5 cycles Convg = 0.6931D-07 25 Fock formations. S**2 = 0.0000 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006776163 0.002639609 0.003882249 2 6 -0.004220982 -0.003097398 -0.006490036 3 6 -0.001570293 0.001418751 -0.004348510 4 6 0.006336709 -0.002121868 0.004228081 5 1 -0.005912270 -0.000720070 -0.001165273 6 1 -0.005921466 0.000906598 -0.001081069 7 6 0.002753804 0.000002961 0.003774271 8 1 -0.001265738 -0.000715471 -0.000235020 9 1 0.001264280 0.000043493 -0.002473894 10 6 0.002010842 0.000219967 0.003008470 11 1 -0.001572609 0.000513926 -0.000167230 12 1 0.001456166 0.000254341 -0.002629858 13 1 -0.002541833 0.000405853 -0.003435493 14 1 -0.002040058 -0.000656986 -0.002946354 15 6 -0.001988755 -0.002214351 -0.004520285 16 1 0.007441982 -0.005850752 0.005587921 17 6 -0.000220196 0.002937874 -0.003481898 18 1 0.006893582 0.005826139 0.005914639 19 6 -0.005318606 0.001302507 -0.001711445 20 6 -0.004910431 -0.001376800 -0.001890315 21 8 0.001717852 0.000177846 0.008335649 22 8 0.000373091 -0.000607765 0.000943156 23 8 0.000458766 0.000711596 0.000902244 ------------------------------------------------------------------- Cartesian Forces: Max 0.008335649 RMS 0.003428345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006390121 RMS 0.001851445 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 --- -0.06278 0.00177 0.00217 0.00542 0.00971 Eigenvalues --- 0.01140 0.01268 0.01343 0.01663 0.01836 Eigenvalues --- 0.02165 0.02305 0.02693 0.02797 0.03128 Eigenvalues --- 0.03263 0.03592 0.03714 0.03930 0.03939 Eigenvalues --- 0.04060 0.04307 0.04348 0.04575 0.05623 Eigenvalues --- 0.06147 0.06994 0.07455 0.08004 0.08203 Eigenvalues --- 0.08978 0.10183 0.10789 0.10946 0.12321 Eigenvalues --- 0.13700 0.15207 0.16817 0.17844 0.28206 Eigenvalues --- 0.31872 0.31903 0.32368 0.32420 0.32841 Eigenvalues --- 0.32960 0.33155 0.34069 0.36307 0.36728 Eigenvalues --- 0.38148 0.40001 0.41343 0.42271 0.43956 Eigenvalues --- 0.46516 0.51457 0.53041 0.57429 0.68613 Eigenvalues --- 0.78193 1.19645 1.20942 Eigenvectors required to have negative eigenvalues: R10 R6 D1 D29 D4 1 -0.59207 -0.57735 -0.12740 0.12656 -0.12329 D30 D13 D35 D69 D67 1 0.12308 0.12231 -0.12219 0.11901 -0.11890 RFO step: Lambda0=1.425680352D-04 Lambda=-1.06133365D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04402799 RMS(Int)= 0.00183710 Iteration 2 RMS(Cart)= 0.00160442 RMS(Int)= 0.00077289 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00077289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61821 0.00154 0.00000 0.00701 0.00692 2.62513 R2 2.64150 0.00086 0.00000 0.01090 0.01100 2.65250 R3 2.07939 0.00039 0.00000 -0.00106 -0.00106 2.07833 R4 2.81475 0.00153 0.00000 0.00234 0.00261 2.81737 R5 2.08269 -0.00036 0.00000 -0.00042 -0.00042 2.08227 R6 4.24273 -0.00639 0.00000 -0.11163 -0.11171 4.13102 R7 2.62268 0.00223 0.00000 0.00296 0.00314 2.62582 R8 2.81716 0.00178 0.00000 0.00044 0.00052 2.81768 R9 2.08318 -0.00006 0.00000 -0.00057 -0.00057 2.08261 R10 4.11666 -0.00480 0.00000 -0.00663 -0.00688 4.10978 R11 2.07928 0.00037 0.00000 -0.00116 -0.00116 2.07812 R12 2.11637 0.00008 0.00000 0.00359 0.00359 2.11996 R13 2.13354 0.00029 0.00000 -0.00414 -0.00414 2.12939 R14 2.87888 0.00031 0.00000 -0.00114 -0.00071 2.87817 R15 2.11601 0.00008 0.00000 0.00363 0.00363 2.11964 R16 2.13325 0.00024 0.00000 -0.00352 -0.00352 2.12973 R17 2.06839 0.00059 0.00000 -0.00309 -0.00309 2.06529 R18 2.65062 0.00560 0.00000 0.00032 0.00020 2.65081 R19 2.80977 0.00481 0.00000 0.01036 0.01051 2.82028 R20 2.06655 0.00022 0.00000 -0.00247 -0.00247 2.06408 R21 2.80046 0.00505 0.00000 0.01586 0.01596 2.81642 R22 2.66658 0.00194 0.00000 -0.00346 -0.00382 2.66276 R23 2.30548 0.00069 0.00000 0.00018 0.00018 2.30566 R24 2.66123 0.00205 0.00000 0.00079 0.00047 2.66170 R25 2.30534 0.00066 0.00000 0.00021 0.00021 2.30556 A1 2.07873 -0.00035 0.00000 -0.00773 -0.00788 2.07085 A2 2.09757 0.00132 0.00000 0.01193 0.00974 2.10731 A3 2.10687 -0.00098 0.00000 -0.00441 -0.00653 2.10035 A4 2.09804 0.00062 0.00000 0.00254 0.00241 2.10045 A5 2.08520 -0.00011 0.00000 0.00800 0.00720 2.09240 A6 1.67934 0.00012 0.00000 -0.00117 -0.00104 1.67830 A7 2.03395 0.00000 0.00000 -0.00269 -0.00202 2.03193 A8 1.58386 0.00096 0.00000 0.03746 0.03729 1.62114 A9 1.78867 -0.00237 0.00000 -0.05642 -0.05644 1.73223 A10 2.08808 0.00052 0.00000 0.00832 0.00832 2.09641 A11 2.07690 0.00021 0.00000 0.01719 0.01571 2.09261 A12 1.69368 -0.00023 0.00000 -0.01606 -0.01569 1.67799 A13 2.02924 0.00009 0.00000 -0.00153 -0.00168 2.02756 A14 1.62808 0.00060 0.00000 0.01181 0.01143 1.63951 A15 1.78580 -0.00219 0.00000 -0.04969 -0.04952 1.73629 A16 2.07681 -0.00067 0.00000 -0.00944 -0.00933 2.06748 A17 2.10899 -0.00092 0.00000 -0.00465 -0.00693 2.10206 A18 2.09737 0.00157 0.00000 0.01346 0.01114 2.10851 A19 1.94071 -0.00089 0.00000 -0.01483 -0.01514 1.92557 A20 1.83416 0.00225 0.00000 0.03242 0.03224 1.86640 A21 1.99292 -0.00027 0.00000 -0.00578 -0.00585 1.98708 A22 1.86121 -0.00036 0.00000 -0.00466 -0.00441 1.85680 A23 1.93810 -0.00052 0.00000 -0.01564 -0.01599 1.92210 A24 1.88820 -0.00003 0.00000 0.01240 0.01215 1.90035 A25 1.99269 -0.00024 0.00000 -0.00323 -0.00346 1.98924 A26 1.94315 -0.00093 0.00000 -0.01614 -0.01638 1.92677 A27 1.83056 0.00224 0.00000 0.03059 0.03056 1.86112 A28 1.93447 -0.00043 0.00000 -0.01346 -0.01364 1.92083 A29 1.89127 -0.00015 0.00000 0.00937 0.00909 1.90036 A30 1.86345 -0.00032 0.00000 -0.00370 -0.00349 1.85996 A31 1.67743 -0.00413 0.00000 -0.11042 -0.10854 1.56890 A32 1.88315 -0.00031 0.00000 -0.00480 -0.00479 1.87836 A33 1.76317 0.00099 0.00000 0.00829 0.00829 1.77147 A34 2.12450 0.00288 0.00000 0.06447 0.06128 2.18578 A35 2.08537 0.00059 0.00000 0.01210 0.00858 2.09395 A36 1.86851 -0.00098 0.00000 -0.00115 -0.00144 1.86707 A37 1.87417 -0.00015 0.00000 0.00844 0.00832 1.88250 A38 1.67334 -0.00414 0.00000 -0.11291 -0.11174 1.56160 A39 1.73672 0.00104 0.00000 0.01709 0.01728 1.75399 A40 2.13127 0.00275 0.00000 0.05838 0.05629 2.18756 A41 1.87418 -0.00094 0.00000 -0.00329 -0.00357 1.87060 A42 2.09756 0.00041 0.00000 0.00438 0.00189 2.09946 A43 1.89316 0.00100 0.00000 0.00726 0.00683 1.89999 A44 2.36378 -0.00067 0.00000 -0.00889 -0.00919 2.35460 A45 2.02441 -0.00017 0.00000 0.00436 0.00407 2.02848 A46 1.89404 0.00110 0.00000 0.00703 0.00665 1.90069 A47 2.35850 -0.00061 0.00000 -0.00508 -0.00542 2.35308 A48 2.02880 -0.00034 0.00000 0.00085 0.00050 2.02931 A49 1.88571 0.00009 0.00000 -0.00105 -0.00176 1.88395 D1 -0.52108 -0.00062 0.00000 -0.02534 -0.02549 -0.54657 D2 3.01585 -0.00209 0.00000 -0.04722 -0.04758 2.96828 D3 1.12845 0.00068 0.00000 0.01810 0.01791 1.14636 D4 2.62284 0.00260 0.00000 0.07530 0.07555 2.69838 D5 -0.12342 0.00112 0.00000 0.05341 0.05347 -0.06996 D6 -2.01082 0.00389 0.00000 0.11874 0.11896 -1.89187 D7 -0.00906 0.00007 0.00000 0.00544 0.00554 -0.00351 D8 3.13977 0.00330 0.00000 0.10668 0.10617 -3.03725 D9 3.13020 -0.00315 0.00000 -0.09573 -0.09506 3.03514 D10 -0.00416 0.00008 0.00000 0.00552 0.00557 0.00141 D11 2.69644 -0.00096 0.00000 -0.00835 -0.00806 2.68838 D12 -1.57960 -0.00056 0.00000 -0.00297 -0.00290 -1.58250 D13 0.48667 0.00073 0.00000 0.03033 0.03045 0.51712 D14 -0.82929 0.00045 0.00000 0.01522 0.01527 -0.81402 D15 1.17786 0.00084 0.00000 0.02060 0.02043 1.19829 D16 -3.03906 0.00214 0.00000 0.05390 0.05377 -2.98528 D17 0.99228 -0.00172 0.00000 -0.02929 -0.02930 0.96298 D18 2.99943 -0.00133 0.00000 -0.02392 -0.02414 2.97529 D19 -1.21749 -0.00003 0.00000 0.00939 0.00921 -1.20828 D20 -0.96110 -0.00082 0.00000 -0.02250 -0.02257 -0.98367 D21 3.11752 -0.00190 0.00000 -0.03775 -0.03825 3.07928 D22 0.98852 -0.00147 0.00000 -0.01662 -0.01671 0.97181 D23 1.14209 -0.00006 0.00000 -0.01501 -0.01483 1.12726 D24 -1.06247 -0.00113 0.00000 -0.03026 -0.03051 -1.09298 D25 3.09171 -0.00071 0.00000 -0.00913 -0.00897 3.08274 D26 -3.09172 -0.00011 0.00000 -0.01549 -0.01586 -3.10758 D27 0.98690 -0.00119 0.00000 -0.03075 -0.03154 0.95537 D28 -1.14210 -0.00076 0.00000 -0.00961 -0.01000 -1.15210 D29 0.54797 0.00034 0.00000 0.01009 0.01014 0.55811 D30 -2.60081 -0.00288 0.00000 -0.09054 -0.09095 -2.69176 D31 -3.05036 0.00234 0.00000 0.06766 0.06837 -2.98199 D32 0.08406 -0.00088 0.00000 -0.03297 -0.03273 0.05133 D33 -1.15990 -0.00033 0.00000 0.00410 0.00448 -1.15542 D34 1.97451 -0.00355 0.00000 -0.09653 -0.09661 1.87790 D35 -0.53340 -0.00036 0.00000 -0.00621 -0.00627 -0.53967 D36 -2.74009 0.00121 0.00000 0.02849 0.02826 -2.71183 D37 1.53414 0.00079 0.00000 0.02353 0.02349 1.55763 D38 3.05285 -0.00233 0.00000 -0.06693 -0.06672 2.98613 D39 0.84616 -0.00077 0.00000 -0.03223 -0.03218 0.81398 D40 -1.16279 -0.00118 0.00000 -0.03719 -0.03696 -1.19975 D41 1.21218 -0.00019 0.00000 -0.01660 -0.01641 1.19577 D42 -0.99452 0.00137 0.00000 0.01810 0.01813 -0.97639 D43 -3.00347 0.00096 0.00000 0.01314 0.01335 -2.99012 D44 -3.06464 0.00162 0.00000 0.01975 0.02046 -3.04418 D45 1.01631 0.00050 0.00000 0.00254 0.00244 1.01875 D46 -0.94097 0.00127 0.00000 0.00190 0.00215 -0.93883 D47 1.11700 0.00102 0.00000 0.01143 0.01225 1.12925 D48 -1.08524 -0.00010 0.00000 -0.00578 -0.00576 -1.09100 D49 -3.04253 0.00066 0.00000 -0.00642 -0.00605 -3.04858 D50 -0.93885 0.00115 0.00000 0.01869 0.01964 -0.91921 D51 -3.14108 0.00003 0.00000 0.00148 0.00162 -3.13946 D52 1.18482 0.00080 0.00000 0.00084 0.00133 1.18615 D53 0.02758 -0.00019 0.00000 -0.01467 -0.01457 0.01300 D54 2.23878 -0.00201 0.00000 -0.05063 -0.05045 2.18833 D55 -2.00509 -0.00273 0.00000 -0.05713 -0.05703 -2.06211 D56 -2.18354 0.00169 0.00000 0.02354 0.02343 -2.16012 D57 0.02766 -0.00013 0.00000 -0.01242 -0.01245 0.01521 D58 2.06698 -0.00086 0.00000 -0.01892 -0.01903 2.04795 D59 2.06282 0.00244 0.00000 0.03057 0.03060 2.09342 D60 -2.00916 0.00062 0.00000 -0.00539 -0.00527 -2.01443 D61 0.03016 -0.00011 0.00000 -0.01189 -0.01185 0.01830 D62 -0.02965 0.00009 0.00000 0.01065 0.01087 -0.01878 D63 1.87016 -0.00391 0.00000 -0.09786 -0.09981 1.77035 D64 -1.88356 -0.00063 0.00000 -0.01077 -0.01065 -1.89421 D65 -1.93795 0.00409 0.00000 0.12204 0.12458 -1.81337 D66 -0.03814 0.00010 0.00000 0.01353 0.01390 -0.02424 D67 2.49133 0.00337 0.00000 0.10062 0.10306 2.59439 D68 1.85554 0.00065 0.00000 0.01750 0.01759 1.87313 D69 -2.52783 -0.00334 0.00000 -0.09101 -0.09309 -2.62092 D70 0.00164 -0.00007 0.00000 -0.00392 -0.00393 -0.00229 D71 2.04420 -0.00133 0.00000 -0.03577 -0.03603 2.00817 D72 -1.16754 0.00167 0.00000 0.01765 0.01721 -1.15033 D73 -2.43128 -0.00544 0.00000 -0.15868 -0.15760 -2.58889 D74 0.64016 -0.00245 0.00000 -0.10525 -0.10436 0.53580 D75 0.07576 -0.00107 0.00000 -0.03355 -0.03371 0.04206 D76 -3.13598 0.00193 0.00000 0.01988 0.01954 -3.11644 D77 -2.02795 0.00120 0.00000 0.02481 0.02516 -2.00279 D78 1.18393 -0.00180 0.00000 -0.02801 -0.02755 1.15638 D79 -0.07833 0.00118 0.00000 0.03991 0.04018 -0.03816 D80 3.13355 -0.00182 0.00000 -0.01290 -0.01254 3.12101 D81 2.46523 0.00537 0.00000 0.14763 0.14683 2.61206 D82 -0.60607 0.00237 0.00000 0.09482 0.09411 -0.51196 D83 0.12597 -0.00181 0.00000 -0.06123 -0.06149 0.06449 D84 -3.07048 0.00049 0.00000 -0.02065 -0.02051 -3.09098 D85 -0.12497 0.00176 0.00000 0.05878 0.05904 -0.06594 D86 3.07178 -0.00057 0.00000 0.01710 0.01725 3.08903 Item Value Threshold Converged? Maximum Force 0.006390 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.199687 0.001800 NO RMS Displacement 0.044098 0.001200 NO Predicted change in Energy=-6.728111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945497 0.692250 1.439948 2 6 0 1.354185 1.364839 0.295239 3 6 0 1.357529 -1.366949 0.278180 4 6 0 0.948851 -0.711371 1.433159 5 1 0 0.534572 1.242687 2.298863 6 1 0 0.539835 -1.273606 2.285170 7 6 0 2.385180 0.768213 -0.601325 8 1 0 2.262776 1.154740 -1.647328 9 1 0 3.386923 1.137645 -0.241088 10 6 0 2.393002 -0.754829 -0.602925 11 1 0 2.290453 -1.138916 -1.651780 12 1 0 3.391886 -1.114832 -0.225087 13 1 0 1.228133 -2.457898 0.190748 14 1 0 1.206739 2.453957 0.216243 15 6 0 -0.302670 -0.708654 -0.962852 16 1 0 0.054348 -1.346639 -1.775230 17 6 0 -0.295543 0.694045 -0.972522 18 1 0 0.086876 1.318301 -1.783139 19 6 0 -1.461847 1.145740 -0.161995 20 6 0 -1.474428 -1.132776 -0.141606 21 8 0 -2.176798 0.013890 0.277609 22 8 0 -1.934436 -2.206558 0.210389 23 8 0 -1.912161 2.230146 0.169566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389158 0.000000 3 C 2.399953 2.731843 0.000000 4 C 1.403640 2.402041 1.389525 0.000000 5 H 1.099807 2.168223 3.401561 2.177018 0.000000 6 H 2.177969 3.403583 2.169181 1.099693 2.516335 7 C 2.499050 1.490886 2.527551 2.896780 3.472890 8 H 3.388273 2.154820 3.299389 3.833819 4.308926 9 H 2.997469 2.114542 3.265129 3.488001 3.820770 10 C 2.891823 2.525635 1.491054 2.496618 3.982989 11 H 3.836777 3.307003 2.155711 3.391097 4.935861 12 H 3.467378 3.251420 2.110794 2.980098 4.482462 13 H 3.400560 3.826241 1.102069 2.161468 4.315032 14 H 2.160860 1.101889 3.824382 3.400984 2.501258 15 C 3.048589 2.937232 2.174804 2.703180 3.891978 16 H 3.910061 3.650826 2.432115 3.390791 4.851129 17 C 2.712967 2.186043 2.923115 3.051395 3.419365 18 H 3.393739 2.434727 3.615822 3.899634 4.107176 19 C 2.926974 2.861312 3.802137 3.435818 3.170317 20 C 3.418781 3.798679 2.872462 2.920573 3.954085 21 O 3.399989 3.780636 3.794494 3.410422 3.598185 22 O 4.267190 4.855626 3.398025 3.470461 4.728109 23 O 3.484997 3.381356 4.862280 4.293551 3.390500 6 7 8 9 10 6 H 0.000000 7 C 3.988254 0.000000 8 H 4.932538 1.121832 0.000000 9 H 4.505775 1.126827 1.800419 0.000000 10 C 3.470511 1.523063 2.180410 2.168009 0.000000 11 H 4.310728 2.179351 2.293827 2.893964 1.121666 12 H 3.802735 2.168149 2.906650 2.252539 1.127002 13 H 2.502580 3.517659 4.183319 4.216015 2.210719 14 H 4.315083 2.213340 2.505210 2.587475 3.517750 15 C 3.402738 3.088102 3.243803 4.188419 2.719986 16 H 4.089973 3.359081 3.339223 4.430724 2.682133 17 C 3.896416 2.707317 2.685629 3.780520 3.076380 18 H 4.845028 2.642250 2.186262 3.647036 3.317980 19 C 3.981028 3.890393 4.009878 4.849422 4.320468 20 C 3.156949 4.326854 4.633208 5.366324 3.913141 21 O 3.614975 4.706715 4.971593 5.699724 4.716920 22 O 3.361121 5.307280 5.689115 6.301142 4.636347 23 O 4.771199 4.604200 4.678430 5.426093 5.295399 11 12 13 14 15 11 H 0.000000 12 H 1.802550 0.000000 13 H 2.502628 2.580421 0.000000 14 H 4.191978 4.207838 4.911967 0.000000 15 C 2.717357 3.789330 2.594995 3.697389 0.000000 16 H 2.249123 3.687253 2.545139 4.442803 1.092906 17 C 3.241684 4.174665 3.689109 2.601404 1.402751 18 H 3.303169 4.389847 4.411165 2.557604 2.221073 19 C 4.638843 5.354708 4.510723 2.995972 2.328914 20 C 4.056475 4.867063 3.028240 4.492367 1.492428 21 O 5.000783 5.704118 4.208424 4.172051 2.360756 22 O 4.738905 5.454468 3.172601 5.620269 2.506566 23 O 5.685934 6.283116 5.642663 3.127268 3.536860 16 17 18 19 20 16 H 0.000000 17 C 2.220621 0.000000 18 H 2.665150 1.092264 0.000000 19 C 3.333666 1.490385 2.248651 0.000000 20 C 2.247581 2.327545 3.337676 2.278642 0.000000 21 O 3.323131 2.358931 3.327520 1.409074 1.408512 22 O 2.938947 3.535357 4.525980 3.405865 1.220048 23 O 4.521369 2.505479 2.939501 1.220103 3.405537 21 22 23 21 O 0.000000 22 O 2.234648 0.000000 23 O 2.234613 4.436948 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 -0.872118 -0.678584 1.447525 2 6 0 -1.321718 -1.361447 0.324441 3 6 0 -1.329148 1.370087 0.283976 4 6 0 -0.877497 0.724921 1.428769 5 1 0 -0.429229 -1.221173 2.295476 6 1 0 -0.438179 1.294900 2.260302 7 6 0 -2.385700 -0.773585 -0.538752 8 1 0 -2.301305 -1.169037 -1.585176 9 1 0 -3.373068 -1.140835 -0.138788 10 6 0 -2.395505 0.749378 -0.553188 11 1 0 -2.332032 1.124466 -1.608373 12 1 0 -3.380295 1.111690 -0.142027 13 1 0 -1.204432 2.460360 0.182451 14 1 0 -1.175893 -2.451068 0.249470 15 6 0 0.285186 0.702648 -1.011488 16 1 0 -0.102235 1.333236 -1.815670 17 6 0 0.279486 -0.700088 -1.008801 18 1 0 -0.131655 -1.331702 -1.799414 19 6 0 1.475342 -1.143641 -0.237805 20 6 0 1.485776 1.134977 -0.237527 21 8 0 2.204520 -0.007349 0.165468 22 8 0 1.957040 2.212203 0.088066 23 8 0 1.938902 -2.224708 0.086322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2546731 0.8493281 0.6459761 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6969222880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000986 -0.007652 -0.002797 Ang= -0.94 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Minimum is close to point 3 DX= -6.44D-02 DF= -3.59D-07 DXR= 4.48D-02 DFR= 1.32D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.09D-04 Max=1.09D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.65D-05 Max=3.50D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.54D-06 Max=9.11D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-06 Max=2.01D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.68D-07 Max=1.06D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.94D-08 Max=2.94D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.58D-09 Max=1.09D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=2.22D-09 Max=3.73D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -3.77D-05 DF= -3.66D-14 DXR= 3.77D-05 DFR= 1.42D-09 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.10D-07 Max=9.76D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.75D-08 Max=2.91D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.23D-09 Max=7.54D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.39D-09 Max=1.93D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.74D-10 Max=2.71D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.21D-11 Max=7.43D-10 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.24D-11 Max=1.48D-10 NDo= 1 Linear equations converged to 2.877D-11 2.877D-10 after 6 iterations. SCF Done: E(RAM1) = -0.506252801629E-01 a.u. after 5 cycles Convg = 0.4559D-08 23 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004084027 -0.002901003 0.000611290 2 6 -0.000722980 -0.002587618 -0.000172325 3 6 0.000013504 0.001634561 0.000250192 4 6 0.003495176 0.003468596 0.000212691 5 1 -0.002368219 -0.000228018 -0.000534326 6 1 -0.002291088 0.000277069 -0.000484537 7 6 0.000765780 0.000099259 0.001847248 8 1 -0.000081768 -0.000046230 -0.000134607 9 1 0.000216647 -0.000058824 -0.000418216 10 6 0.000431238 -0.000023735 0.001385864 11 1 -0.000346948 -0.000024298 -0.000055449 12 1 0.000338227 0.000117371 -0.000767718 13 1 -0.000783003 0.000145079 -0.000848711 14 1 -0.000293790 -0.000069512 -0.000779021 15 6 -0.004721068 -0.001779050 -0.001847298 16 1 0.002507865 -0.001669941 0.001877585 17 6 -0.004229173 0.002064922 -0.001616486 18 1 0.001749784 0.001778402 0.001387286 19 6 0.000361542 -0.000332357 -0.001133726 20 6 0.000813886 0.000129807 -0.001200820 21 8 0.001668627 -0.000060687 0.002967488 22 8 -0.000328485 -0.000347243 -0.000298443 23 8 -0.000279780 0.000413450 -0.000247963 ------------------------------------------------------------------- Cartesian Forces: Max 0.004721068 RMS 0.001573163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890814 RMS 0.000661690 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 --- -0.06328 0.00182 0.00244 0.00541 0.00922 Eigenvalues --- 0.01139 0.01266 0.01351 0.01746 0.01806 Eigenvalues --- 0.02154 0.02295 0.02673 0.02770 0.03037 Eigenvalues --- 0.03259 0.03649 0.03686 0.03912 0.03933 Eigenvalues --- 0.04040 0.04289 0.04342 0.04515 0.05574 Eigenvalues --- 0.06074 0.07049 0.07429 0.07994 0.08189 Eigenvalues --- 0.08942 0.10158 0.10328 0.10736 0.12228 Eigenvalues --- 0.13654 0.15089 0.16631 0.17797 0.28147 Eigenvalues --- 0.31868 0.31894 0.32368 0.32419 0.32840 Eigenvalues --- 0.32960 0.33131 0.34069 0.36308 0.36722 Eigenvalues --- 0.38118 0.39943 0.41285 0.42256 0.43847 Eigenvalues --- 0.46483 0.51432 0.53021 0.57386 0.68591 Eigenvalues --- 0.78189 1.19639 1.20940 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D67 D4 1 -0.58935 -0.57060 0.12940 -0.12855 -0.12794 D69 D29 D1 D35 D13 1 0.12746 0.12412 -0.12334 -0.12047 0.11829 RFO step: Lambda0=4.934838807D-05 Lambda=-1.61381580D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02858333 RMS(Int)= 0.00052899 Iteration 2 RMS(Cart)= 0.00058221 RMS(Int)= 0.00017198 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00017198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62513 -0.00086 0.00000 0.00696 0.00698 2.63211 R2 2.65250 -0.00389 0.00000 -0.00954 -0.00943 2.64306 R3 2.07833 0.00035 0.00000 0.00060 0.00060 2.07893 R4 2.81737 -0.00032 0.00000 -0.00126 -0.00129 2.81607 R5 2.08227 0.00003 0.00000 0.00081 0.00081 2.08308 R6 4.13102 0.00076 0.00000 -0.02200 -0.02212 4.10890 R7 2.62582 -0.00060 0.00000 0.00851 0.00859 2.63441 R8 2.81768 -0.00022 0.00000 0.00051 0.00063 2.81831 R9 2.08261 0.00002 0.00000 0.00095 0.00095 2.08356 R10 4.10978 0.00035 0.00000 -0.06393 -0.06394 4.04585 R11 2.07812 0.00034 0.00000 0.00070 0.00070 2.07882 R12 2.11996 0.00012 0.00000 0.00106 0.00106 2.12102 R13 2.12939 0.00004 0.00000 -0.00086 -0.00086 2.12854 R14 2.87817 -0.00046 0.00000 -0.00119 -0.00108 2.87709 R15 2.11964 0.00009 0.00000 0.00139 0.00139 2.12104 R16 2.12973 0.00000 0.00000 -0.00220 -0.00220 2.12752 R17 2.06529 0.00040 0.00000 0.00028 0.00028 2.06557 R18 2.65081 0.00201 0.00000 0.00879 0.00860 2.65941 R19 2.82028 -0.00108 0.00000 -0.00137 -0.00140 2.81888 R20 2.06408 0.00060 0.00000 0.00071 0.00071 2.06479 R21 2.81642 -0.00080 0.00000 -0.00128 -0.00123 2.81519 R22 2.66276 0.00041 0.00000 -0.00104 -0.00104 2.66173 R23 2.30566 0.00040 0.00000 0.00096 0.00096 2.30662 R24 2.66170 0.00037 0.00000 -0.00232 -0.00237 2.65933 R25 2.30556 0.00034 0.00000 0.00115 0.00115 2.30671 A1 2.07085 0.00033 0.00000 -0.00751 -0.00774 2.06312 A2 2.10731 0.00008 0.00000 -0.00041 -0.00099 2.10632 A3 2.10035 -0.00051 0.00000 0.00285 0.00226 2.10261 A4 2.10045 -0.00014 0.00000 -0.00646 -0.00678 2.09367 A5 2.09240 0.00020 0.00000 0.00138 0.00125 2.09365 A6 1.67830 -0.00010 0.00000 -0.00129 -0.00115 1.67715 A7 2.03193 -0.00010 0.00000 0.00000 0.00033 2.03226 A8 1.62114 0.00129 0.00000 0.03776 0.03778 1.65892 A9 1.73223 -0.00106 0.00000 -0.02227 -0.02235 1.70988 A10 2.09641 -0.00023 0.00000 -0.00430 -0.00459 2.09182 A11 2.09261 0.00031 0.00000 -0.00019 -0.00023 2.09238 A12 1.67799 -0.00021 0.00000 0.00936 0.00951 1.68750 A13 2.02756 -0.00003 0.00000 0.00138 0.00166 2.02922 A14 1.63951 0.00122 0.00000 0.02655 0.02651 1.66602 A15 1.73629 -0.00115 0.00000 -0.02800 -0.02808 1.70821 A16 2.06748 0.00043 0.00000 -0.00536 -0.00551 2.06198 A17 2.10206 -0.00062 0.00000 0.00111 0.00051 2.10257 A18 2.10851 0.00009 0.00000 -0.00095 -0.00153 2.10697 A19 1.92557 -0.00008 0.00000 -0.00094 -0.00084 1.92473 A20 1.86640 0.00057 0.00000 0.00659 0.00663 1.87303 A21 1.98708 -0.00039 0.00000 -0.00423 -0.00449 1.98258 A22 1.85680 -0.00014 0.00000 -0.00182 -0.00186 1.85494 A23 1.92210 0.00001 0.00000 -0.00345 -0.00337 1.91873 A24 1.90035 0.00005 0.00000 0.00440 0.00447 1.90482 A25 1.98924 -0.00046 0.00000 -0.00746 -0.00761 1.98163 A26 1.92677 -0.00012 0.00000 -0.00643 -0.00650 1.92027 A27 1.86112 0.00067 0.00000 0.01472 0.01481 1.87592 A28 1.92083 0.00014 0.00000 -0.00269 -0.00267 1.91816 A29 1.90036 -0.00003 0.00000 0.00451 0.00449 1.90485 A30 1.85996 -0.00018 0.00000 -0.00154 -0.00152 1.85844 A31 1.56890 -0.00079 0.00000 -0.02981 -0.02973 1.53917 A32 1.87836 -0.00046 0.00000 0.00801 0.00788 1.88624 A33 1.77147 -0.00002 0.00000 -0.01679 -0.01659 1.75487 A34 2.18578 0.00079 0.00000 0.01841 0.01830 2.20408 A35 2.09395 0.00000 0.00000 0.00548 0.00491 2.09887 A36 1.86707 -0.00007 0.00000 -0.00194 -0.00217 1.86490 A37 1.88250 -0.00087 0.00000 -0.01146 -0.01162 1.87087 A38 1.56160 -0.00043 0.00000 -0.01438 -0.01417 1.54743 A39 1.75399 0.00021 0.00000 -0.00390 -0.00381 1.75018 A40 2.18756 0.00076 0.00000 0.01714 0.01696 2.20452 A41 1.87060 -0.00011 0.00000 -0.00141 -0.00159 1.86902 A42 2.09946 -0.00005 0.00000 0.00034 0.00017 2.09962 A43 1.89999 -0.00006 0.00000 0.00285 0.00246 1.90245 A44 2.35460 -0.00009 0.00000 -0.00156 -0.00137 2.35322 A45 2.02848 0.00016 0.00000 -0.00119 -0.00101 2.02747 A46 1.90069 0.00006 0.00000 0.00388 0.00335 1.90404 A47 2.35308 -0.00011 0.00000 -0.00292 -0.00268 2.35040 A48 2.02931 0.00006 0.00000 -0.00082 -0.00058 2.02873 A49 1.88395 0.00022 0.00000 0.00105 0.00034 1.88429 D1 -0.54657 -0.00069 0.00000 -0.03844 -0.03834 -0.58491 D2 2.96828 -0.00052 0.00000 -0.02287 -0.02283 2.94545 D3 1.14636 0.00074 0.00000 0.00391 0.00396 1.15032 D4 2.69838 0.00052 0.00000 0.01738 0.01739 2.71577 D5 -0.06996 0.00068 0.00000 0.03295 0.03290 -0.03705 D6 -1.89187 0.00194 0.00000 0.05972 0.05968 -1.83218 D7 -0.00351 0.00008 0.00000 -0.00280 -0.00278 -0.00629 D8 -3.03725 0.00114 0.00000 0.05168 0.05170 -2.98555 D9 3.03514 -0.00109 0.00000 -0.05858 -0.05858 2.97656 D10 0.00141 -0.00003 0.00000 -0.00410 -0.00410 -0.00270 D11 2.68838 0.00012 0.00000 0.03751 0.03749 2.72587 D12 -1.58250 0.00023 0.00000 0.03852 0.03853 -1.54396 D13 0.51712 0.00045 0.00000 0.04600 0.04596 0.56307 D14 -0.81402 0.00002 0.00000 0.02280 0.02277 -0.79126 D15 1.19829 0.00014 0.00000 0.02381 0.02381 1.22210 D16 -2.98528 0.00036 0.00000 0.03129 0.03123 -2.95405 D17 0.96298 -0.00052 0.00000 0.01726 0.01728 0.98026 D18 2.97529 -0.00040 0.00000 0.01827 0.01833 2.99362 D19 -1.20828 -0.00018 0.00000 0.02575 0.02575 -1.18253 D20 -0.98367 0.00002 0.00000 -0.02266 -0.02268 -1.00635 D21 3.07928 -0.00042 0.00000 -0.03272 -0.03281 3.04646 D22 0.97181 -0.00029 0.00000 -0.02965 -0.02976 0.94205 D23 1.12726 0.00007 0.00000 -0.02347 -0.02344 1.10382 D24 -1.09298 -0.00037 0.00000 -0.03352 -0.03357 -1.12655 D25 3.08274 -0.00025 0.00000 -0.03046 -0.03052 3.05222 D26 -3.10758 0.00008 0.00000 -0.01870 -0.01879 -3.12637 D27 0.95537 -0.00036 0.00000 -0.02875 -0.02893 0.92644 D28 -1.15210 -0.00023 0.00000 -0.02569 -0.02588 -1.17798 D29 0.55811 0.00048 0.00000 0.03576 0.03569 0.59380 D30 -2.69176 -0.00063 0.00000 -0.01880 -0.01880 -2.71055 D31 -2.98199 0.00064 0.00000 0.02718 0.02716 -2.95483 D32 0.05133 -0.00047 0.00000 -0.02738 -0.02733 0.02400 D33 -1.15542 -0.00077 0.00000 -0.00016 -0.00018 -1.15561 D34 1.87790 -0.00188 0.00000 -0.05472 -0.05467 1.82323 D35 -0.53967 -0.00020 0.00000 -0.02526 -0.02519 -0.56486 D36 -2.71183 0.00005 0.00000 -0.01093 -0.01095 -2.72277 D37 1.55763 -0.00005 0.00000 -0.01400 -0.01400 1.54363 D38 2.98613 -0.00043 0.00000 -0.01671 -0.01661 2.96952 D39 0.81398 -0.00018 0.00000 -0.00238 -0.00237 0.81161 D40 -1.19975 -0.00028 0.00000 -0.00545 -0.00542 -1.20517 D41 1.19577 0.00025 0.00000 0.00087 0.00101 1.19677 D42 -0.97639 0.00050 0.00000 0.01520 0.01525 -0.96114 D43 -2.99012 0.00040 0.00000 0.01213 0.01220 -2.97792 D44 -3.04418 0.00021 0.00000 -0.00069 -0.00070 -3.04488 D45 1.01875 -0.00022 0.00000 -0.01057 -0.01046 1.00829 D46 -0.93883 0.00002 0.00000 -0.00406 -0.00368 -0.94251 D47 1.12925 0.00026 0.00000 -0.00209 -0.00234 1.12691 D48 -1.09100 -0.00017 0.00000 -0.01197 -0.01211 -1.10310 D49 -3.04858 0.00008 0.00000 -0.00546 -0.00533 -3.05391 D50 -0.91921 0.00021 0.00000 -0.00486 -0.00491 -0.92412 D51 -3.13946 -0.00022 0.00000 -0.01474 -0.01468 3.12905 D52 1.18615 0.00002 0.00000 -0.00823 -0.00790 1.17825 D53 0.01300 -0.00009 0.00000 -0.01355 -0.01348 -0.00047 D54 2.18833 -0.00047 0.00000 -0.02982 -0.02975 2.15859 D55 -2.06211 -0.00062 0.00000 -0.03057 -0.03050 -2.09261 D56 -2.16012 0.00030 0.00000 -0.00642 -0.00640 -2.16652 D57 0.01521 -0.00009 0.00000 -0.02269 -0.02267 -0.00746 D58 2.04795 -0.00024 0.00000 -0.02345 -0.02342 2.02453 D59 2.09342 0.00043 0.00000 -0.00483 -0.00484 2.08858 D60 -2.01443 0.00004 0.00000 -0.02110 -0.02111 -2.03554 D61 0.01830 -0.00011 0.00000 -0.02186 -0.02186 -0.00356 D62 -0.01878 0.00006 0.00000 0.01777 0.01775 -0.00103 D63 1.77035 -0.00084 0.00000 -0.00199 -0.00227 1.76808 D64 -1.89421 0.00023 0.00000 0.02768 0.02762 -1.86659 D65 -1.81337 0.00107 0.00000 0.04171 0.04190 -1.77147 D66 -0.02424 0.00018 0.00000 0.02194 0.02188 -0.00236 D67 2.59439 0.00125 0.00000 0.05162 0.05177 2.64616 D68 1.87313 -0.00019 0.00000 0.00132 0.00135 1.87448 D69 -2.62092 -0.00108 0.00000 -0.01844 -0.01867 -2.63959 D70 -0.00229 -0.00001 0.00000 0.01123 0.01121 0.00892 D71 2.00817 -0.00092 0.00000 -0.04381 -0.04388 1.96429 D72 -1.15033 -0.00011 0.00000 -0.03328 -0.03333 -1.18366 D73 -2.58889 -0.00187 0.00000 -0.08782 -0.08778 -2.67667 D74 0.53580 -0.00105 0.00000 -0.07729 -0.07724 0.45856 D75 0.04206 -0.00039 0.00000 -0.04498 -0.04498 -0.00293 D76 -3.11644 0.00043 0.00000 -0.03445 -0.03444 3.13230 D77 -2.00279 0.00131 0.00000 0.04065 0.04078 -1.96201 D78 1.15638 0.00039 0.00000 0.03334 0.03349 1.18987 D79 -0.03816 0.00041 0.00000 0.02600 0.02598 -0.01218 D80 3.12101 -0.00051 0.00000 0.01869 0.01869 3.13970 D81 2.61206 0.00170 0.00000 0.05994 0.05978 2.67183 D82 -0.51196 0.00079 0.00000 0.05263 0.05249 -0.45947 D83 0.06449 -0.00064 0.00000 -0.05421 -0.05419 0.01030 D84 -3.09098 0.00008 0.00000 -0.04845 -0.04844 -3.13943 D85 -0.06594 0.00063 0.00000 0.06117 0.06121 -0.00472 D86 3.08903 -0.00001 0.00000 0.05288 0.05289 -3.14127 Item Value Threshold Converged? Maximum Force 0.003891 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.142965 0.001800 NO RMS Displacement 0.028470 0.001200 NO Predicted change in Energy=-8.631114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943037 0.701357 1.425436 2 6 0 1.351554 1.361353 0.268908 3 6 0 1.336542 -1.353142 0.257893 4 6 0 0.938755 -0.697279 1.421955 5 1 0 0.493252 1.258529 2.260615 6 1 0 0.487818 -1.255782 2.255546 7 6 0 2.408028 0.763389 -0.595383 8 1 0 2.317917 1.151412 -1.644711 9 1 0 3.402090 1.125709 -0.209015 10 6 0 2.400100 -0.759064 -0.602426 11 1 0 2.298148 -1.135763 -1.654802 12 1 0 3.391195 -1.135123 -0.223189 13 1 0 1.178815 -2.439822 0.158347 14 1 0 1.193266 2.447759 0.170054 15 6 0 -0.298385 -0.706364 -0.963764 16 1 0 0.082460 -1.355431 -1.756501 17 6 0 -0.307317 0.700885 -0.971925 18 1 0 0.066929 1.345656 -1.770720 19 6 0 -1.457710 1.136190 -0.131442 20 6 0 -1.453702 -1.141265 -0.126370 21 8 0 -2.128730 -0.003432 0.353263 22 8 0 -1.913639 -2.221857 0.206472 23 8 0 -1.921522 2.215506 0.199996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392852 0.000000 3 C 2.395615 2.714559 0.000000 4 C 1.398648 2.395388 1.394070 0.000000 5 H 1.100123 2.171209 3.397478 2.174169 0.000000 6 H 2.174098 3.397376 2.172656 1.100066 2.514322 7 C 2.496749 1.490201 2.521084 2.891706 3.473939 8 H 3.393913 2.154036 3.294812 3.837211 4.311896 9 H 2.983026 2.118640 3.260244 3.471508 3.818121 10 C 2.892765 2.520881 1.491386 2.497491 3.987951 11 H 3.833954 3.291244 2.151822 3.392145 4.931609 12 H 3.476220 3.261087 2.121455 2.985409 4.505211 13 H 3.395308 3.806704 1.102571 2.165823 4.308983 14 H 2.165299 1.102318 3.804614 3.394598 2.504942 15 C 3.038271 2.918430 2.140971 2.687425 3.857994 16 H 3.885318 3.618535 2.372870 3.356931 4.810276 17 C 2.703835 2.174336 2.904092 3.039444 3.376565 18 H 3.376107 2.410517 3.607034 3.889323 4.054751 19 C 2.894225 2.846567 3.762473 3.393774 3.089200 20 C 3.398193 3.780053 2.824538 2.884144 3.904784 21 O 3.328970 3.739269 3.720071 3.321595 3.479272 22 O 4.265168 4.848173 3.364668 3.455125 4.703798 23 O 3.464108 3.383394 4.832554 4.261301 3.315582 6 7 8 9 10 6 H 0.000000 7 C 3.986484 0.000000 8 H 4.935165 1.122395 0.000000 9 H 4.498727 1.126373 1.799254 0.000000 10 C 3.474415 1.522490 2.177850 2.170513 0.000000 11 H 4.310745 2.177434 2.287282 2.902282 1.122404 12 H 3.819462 2.170137 2.898429 2.260903 1.125837 13 H 2.505529 3.512782 4.176785 4.217928 2.212524 14 H 4.308497 2.213288 2.497745 2.602002 3.512390 15 C 3.359157 3.101701 3.280253 4.197578 2.723080 16 H 4.033704 3.353485 3.360658 4.423880 2.656878 17 C 3.857117 2.742041 2.747266 3.810802 3.098078 18 H 4.812010 2.683504 2.262865 3.689255 3.352379 19 C 3.899272 3.911286 4.067626 4.860431 4.323947 20 C 3.075084 4.331355 4.667637 5.359545 3.901858 21 O 3.468917 4.697885 5.009814 5.672838 4.689843 22 O 3.301364 5.313330 5.719431 6.295698 4.626276 23 O 4.698941 4.635329 4.744269 5.449385 5.307388 11 12 13 14 15 11 H 0.000000 12 H 1.801185 0.000000 13 H 2.498196 2.596620 0.000000 14 H 4.170430 4.221679 4.887616 0.000000 15 C 2.721011 3.787518 2.538923 3.668659 0.000000 16 H 2.228872 3.653397 2.458565 4.405650 1.093052 17 C 3.260068 4.196489 3.653785 2.570493 1.407301 18 H 3.339044 4.427173 4.391746 2.499974 2.235043 19 C 4.646382 5.355293 4.452315 2.973010 2.330623 20 C 4.051236 4.845868 2.949146 4.469384 1.491685 21 O 4.991167 5.664150 4.112645 4.132500 2.361956 22 O 4.731078 5.432023 3.100500 5.608877 2.505039 23 O 5.698850 6.295297 5.593380 3.123578 3.539242 16 17 18 19 20 16 H 0.000000 17 C 2.235156 0.000000 18 H 2.701168 1.092640 0.000000 19 C 3.349794 1.489734 2.248474 0.000000 20 C 2.250109 2.328664 3.346786 2.277464 0.000000 21 O 3.341911 2.360028 3.339500 1.408526 1.407258 22 O 2.930593 3.537133 4.534213 3.405663 1.220658 23 O 4.538217 2.504622 2.931604 1.220612 3.404891 21 22 23 21 O 0.000000 22 O 2.233657 0.000000 23 O 2.233856 4.437375 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 -0.846921 -0.699399 1.433099 2 6 0 -1.317874 -1.356742 0.299018 3 6 0 -1.292742 1.357683 0.289146 4 6 0 -0.837305 0.699213 1.430385 5 1 0 -0.356342 -1.259083 2.243257 6 1 0 -0.341254 1.255191 2.239684 7 6 0 -2.415669 -0.753870 -0.508503 8 1 0 -2.382007 -1.141286 -1.561378 9 1 0 -3.389623 -1.112656 -0.071007 10 6 0 -2.402110 0.768546 -0.514877 11 1 0 -2.353763 1.145802 -1.570875 12 1 0 -3.370557 1.148128 -0.084137 13 1 0 -1.136139 2.443829 0.182265 14 1 0 -1.169254 -2.443667 0.191266 15 6 0 0.273597 0.705636 -1.016677 16 1 0 -0.145558 1.356907 -1.787986 17 6 0 0.276535 -0.701629 -1.026284 18 1 0 -0.141454 -1.344206 -1.804900 19 6 0 1.467519 -1.142188 -0.247329 20 6 0 1.472772 1.135259 -0.240451 21 8 0 2.167428 -0.005637 0.202476 22 8 0 1.953725 2.213744 0.068681 23 8 0 1.943740 -2.223609 0.058675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2610027 0.8565189 0.6494683 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5723518047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.003689 -0.004502 0.001104 Ang= -0.68 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=1.36D-04 Max=2.37D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.44D-05 Max=5.60D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.09D-06 Max=1.02D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.94D-06 Max=2.00D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-07 Max=2.08D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.95D-08 Max=7.24D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.55D-08 Max=1.11D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=2.00D-09 Max=1.65D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Minimum is close to point 2 DX= 8.31D-04 DF= -3.48D-11 DXR= 8.30D-04 DFR= 6.89D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.97D-07 Max=5.08D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=9.23D-08 Max=1.62D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.57D-08 Max=3.81D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.22D-09 Max=5.53D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.95D-10 Max=8.26D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.94D-10 Max=1.84D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=3.92D-11 Max=4.20D-10 NDo= 1 Linear equations converged to 6.869D-11 6.869D-10 after 6 iterations. SCF Done: E(RAM1) = -0.514080402460E-01 a.u. after 5 cycles Convg = 0.1624D-07 26 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000872820 -0.002400437 0.000482970 2 6 -0.001632578 -0.000452689 -0.001106803 3 6 -0.000048120 0.000138582 0.000080566 4 6 0.000819619 0.002631790 0.000589272 5 1 -0.000423410 -0.000118855 0.000140681 6 1 -0.000405035 0.000048517 0.000111854 7 6 0.000020857 0.000503208 0.000042660 8 1 -0.000500419 0.000062214 0.000061979 9 1 0.000045280 -0.000142442 0.000046458 10 6 -0.000405646 -0.000302286 0.000138960 11 1 0.000067454 -0.000065621 -0.000046513 12 1 0.000061289 0.000016586 0.000034003 13 1 0.000373676 -0.000120819 0.000200676 14 1 0.000256152 -0.000070457 -0.000073220 15 6 -0.001154311 -0.002196456 0.000154451 16 1 -0.000561288 0.000198620 -0.000934321 17 6 0.000887039 0.002769051 0.000874140 18 1 0.000509224 -0.000062856 0.000139362 19 6 0.000503493 0.000487475 -0.000965909 20 6 0.000767451 -0.000993261 -0.000367701 21 8 -0.000111256 0.000076916 0.000878382 22 8 -0.000007856 -0.000019039 -0.000288566 23 8 0.000065563 0.000012259 -0.000193380 ------------------------------------------------------------------- Cartesian Forces: Max 0.002769051 RMS 0.000773450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001963091 RMS 0.000357871 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 --- -0.06368 0.00081 0.00202 0.00635 0.00922 Eigenvalues --- 0.01145 0.01275 0.01348 0.01746 0.01793 Eigenvalues --- 0.02167 0.02343 0.02719 0.02784 0.03005 Eigenvalues --- 0.03257 0.03673 0.03684 0.03923 0.03935 Eigenvalues --- 0.04072 0.04329 0.04367 0.04496 0.05580 Eigenvalues --- 0.06067 0.07062 0.07423 0.07993 0.08183 Eigenvalues --- 0.08928 0.10000 0.10142 0.10592 0.12207 Eigenvalues --- 0.13647 0.15049 0.16581 0.17784 0.28137 Eigenvalues --- 0.31865 0.31890 0.32368 0.32419 0.32838 Eigenvalues --- 0.32959 0.33095 0.34070 0.36306 0.36723 Eigenvalues --- 0.38095 0.39894 0.41230 0.42250 0.43778 Eigenvalues --- 0.46482 0.51397 0.53021 0.57358 0.68579 Eigenvalues --- 0.78183 1.19629 1.20939 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D29 D69 1 -0.58953 -0.57511 0.12705 0.12605 0.12605 D4 D1 D67 D13 D35 1 -0.12590 -0.12570 -0.12519 0.12174 -0.12103 RFO step: Lambda0=8.421513117D-06 Lambda=-8.91286703D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.03914302 RMS(Int)= 0.00086147 Iteration 2 RMS(Cart)= 0.00112669 RMS(Int)= 0.00035216 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00035216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63211 0.00068 0.00000 0.01242 0.01265 2.64476 R2 2.64306 -0.00196 0.00000 -0.00646 -0.00646 2.63660 R3 2.07893 0.00022 0.00000 0.00048 0.00048 2.07941 R4 2.81607 -0.00056 0.00000 0.00633 0.00643 2.82250 R5 2.08308 -0.00010 0.00000 0.00151 0.00151 2.08459 R6 4.10890 -0.00137 0.00000 -0.19209 -0.19221 3.91669 R7 2.63441 0.00077 0.00000 -0.00540 -0.00565 2.62876 R8 2.81831 -0.00038 0.00000 -0.00905 -0.00885 2.80946 R9 2.08356 0.00005 0.00000 -0.00131 -0.00131 2.08225 R10 4.04585 0.00075 0.00000 0.19518 0.19507 4.24092 R11 2.07882 0.00023 0.00000 0.00174 0.00174 2.08057 R12 2.12102 0.00000 0.00000 -0.00042 -0.00042 2.12060 R13 2.12854 0.00001 0.00000 -0.00163 -0.00163 2.12691 R14 2.87709 0.00004 0.00000 0.00008 0.00045 2.87754 R15 2.12104 0.00006 0.00000 0.00036 0.00036 2.12139 R16 2.12752 0.00006 0.00000 0.00181 0.00181 2.12934 R17 2.06557 0.00036 0.00000 -0.00419 -0.00419 2.06138 R18 2.65941 0.00173 0.00000 0.00634 0.00624 2.66565 R19 2.81888 -0.00071 0.00000 -0.01270 -0.01231 2.80656 R20 2.06479 0.00004 0.00000 0.00385 0.00385 2.06864 R21 2.81519 -0.00080 0.00000 0.00666 0.00642 2.82161 R22 2.66173 0.00086 0.00000 -0.00747 -0.00787 2.65386 R23 2.30662 -0.00007 0.00000 0.00060 0.00060 2.30722 R24 2.65933 0.00081 0.00000 0.00794 0.00793 2.66726 R25 2.30671 -0.00006 0.00000 0.00043 0.00043 2.30714 A1 2.06312 0.00018 0.00000 -0.00609 -0.00549 2.05763 A2 2.10632 0.00013 0.00000 0.00106 0.00067 2.10699 A3 2.10261 -0.00033 0.00000 0.00220 0.00180 2.10441 A4 2.09367 -0.00015 0.00000 -0.01608 -0.01781 2.07586 A5 2.09365 0.00021 0.00000 -0.00247 -0.00311 2.09054 A6 1.67715 0.00057 0.00000 0.03445 0.03504 1.71219 A7 2.03226 -0.00011 0.00000 -0.00574 -0.00584 2.02642 A8 1.65892 -0.00023 0.00000 0.04771 0.04772 1.70664 A9 1.70988 -0.00022 0.00000 -0.01833 -0.01823 1.69166 A10 2.09182 -0.00016 0.00000 0.01181 0.01084 2.10265 A11 2.09238 0.00017 0.00000 0.00402 0.00386 2.09624 A12 1.68750 0.00040 0.00000 -0.01151 -0.01112 1.67639 A13 2.02922 -0.00007 0.00000 0.00171 0.00166 2.03088 A14 1.66602 -0.00031 0.00000 -0.04241 -0.04237 1.62365 A15 1.70821 0.00004 0.00000 0.00931 0.00923 1.71744 A16 2.06198 0.00017 0.00000 0.00175 0.00191 2.06389 A17 2.10257 -0.00025 0.00000 -0.00161 -0.00172 2.10085 A18 2.10697 0.00006 0.00000 -0.00187 -0.00197 2.10500 A19 1.92473 -0.00029 0.00000 -0.00540 -0.00541 1.91932 A20 1.87303 0.00010 0.00000 0.00539 0.00551 1.87853 A21 1.98258 0.00004 0.00000 -0.00223 -0.00241 1.98017 A22 1.85494 0.00015 0.00000 0.00502 0.00500 1.85994 A23 1.91873 0.00026 0.00000 0.00020 0.00030 1.91903 A24 1.90482 -0.00025 0.00000 -0.00233 -0.00235 1.90247 A25 1.98163 -0.00009 0.00000 -0.00257 -0.00264 1.97899 A26 1.92027 -0.00003 0.00000 0.00330 0.00338 1.92365 A27 1.87592 0.00010 0.00000 -0.00033 -0.00037 1.87555 A28 1.91816 0.00019 0.00000 0.00378 0.00380 1.92196 A29 1.90485 -0.00014 0.00000 -0.00120 -0.00119 1.90366 A30 1.85844 -0.00003 0.00000 -0.00321 -0.00322 1.85522 A31 1.53917 0.00075 0.00000 0.03457 0.03501 1.57418 A32 1.88624 -0.00079 0.00000 -0.04187 -0.04275 1.84350 A33 1.75487 -0.00004 0.00000 -0.04259 -0.04253 1.71235 A34 2.20408 -0.00017 0.00000 0.00465 0.00456 2.20864 A35 2.09887 -0.00015 0.00000 0.01179 0.01184 2.11070 A36 1.86490 0.00032 0.00000 0.00611 0.00505 1.86994 A37 1.87087 0.00028 0.00000 0.03692 0.03649 1.90736 A38 1.54743 -0.00010 0.00000 -0.00496 -0.00458 1.54285 A39 1.75018 -0.00010 0.00000 -0.00647 -0.00654 1.74364 A40 2.20452 0.00006 0.00000 -0.00353 -0.00412 2.20039 A41 1.86902 -0.00018 0.00000 -0.00778 -0.00731 1.86171 A42 2.09962 0.00010 0.00000 -0.00122 -0.00143 2.09819 A43 1.90245 0.00001 0.00000 0.00355 0.00299 1.90545 A44 2.35322 -0.00018 0.00000 -0.00777 -0.00749 2.34573 A45 2.02747 0.00017 0.00000 0.00421 0.00449 2.03196 A46 1.90404 -0.00033 0.00000 -0.00084 -0.00047 1.90357 A47 2.35040 -0.00001 0.00000 0.00625 0.00603 2.35643 A48 2.02873 0.00034 0.00000 -0.00546 -0.00567 2.02306 A49 1.88429 0.00019 0.00000 -0.00043 -0.00094 1.88335 D1 -0.58491 -0.00003 0.00000 -0.04206 -0.04181 -0.62672 D2 2.94545 0.00016 0.00000 0.03031 0.03027 2.97572 D3 1.15032 0.00002 0.00000 0.03131 0.03098 1.18130 D4 2.71577 0.00010 0.00000 -0.02223 -0.02194 2.69383 D5 -0.03705 0.00028 0.00000 0.05015 0.05014 0.01309 D6 -1.83218 0.00015 0.00000 0.05115 0.05085 -1.78133 D7 -0.00629 0.00001 0.00000 0.02232 0.02240 0.01611 D8 -2.98555 0.00011 0.00000 0.03435 0.03440 -2.95116 D9 2.97656 -0.00007 0.00000 0.00242 0.00245 2.97902 D10 -0.00270 0.00003 0.00000 0.01445 0.01445 0.01175 D11 2.72587 0.00011 0.00000 0.05541 0.05515 2.78102 D12 -1.54396 0.00018 0.00000 0.06155 0.06132 -1.48264 D13 0.56307 -0.00004 0.00000 0.06097 0.06068 0.62376 D14 -0.79126 0.00001 0.00000 -0.01369 -0.01362 -0.80487 D15 1.22210 0.00008 0.00000 -0.00754 -0.00745 1.21465 D16 -2.95405 -0.00014 0.00000 -0.00812 -0.00809 -2.96214 D17 0.98026 -0.00039 0.00000 -0.01049 -0.01044 0.96982 D18 2.99362 -0.00032 0.00000 -0.00434 -0.00428 2.98934 D19 -1.18253 -0.00054 0.00000 -0.00492 -0.00491 -1.18745 D20 -1.00635 0.00037 0.00000 -0.03658 -0.03771 -1.04406 D21 3.04646 0.00029 0.00000 -0.03872 -0.03961 3.00685 D22 0.94205 0.00021 0.00000 -0.03598 -0.03679 0.90526 D23 1.10382 0.00027 0.00000 -0.03877 -0.03872 1.06511 D24 -1.12655 0.00019 0.00000 -0.04091 -0.04062 -1.16717 D25 3.05222 0.00011 0.00000 -0.03817 -0.03779 3.01443 D26 -3.12637 0.00007 0.00000 -0.03807 -0.03843 3.11838 D27 0.92644 -0.00001 0.00000 -0.04021 -0.04033 0.88611 D28 -1.17798 -0.00009 0.00000 -0.03748 -0.03750 -1.21548 D29 0.59380 0.00000 0.00000 -0.01569 -0.01578 0.57802 D30 -2.71055 -0.00013 0.00000 -0.02772 -0.02778 -2.73833 D31 -2.95483 -0.00019 0.00000 0.03353 0.03351 -2.92132 D32 0.02400 -0.00032 0.00000 0.02149 0.02151 0.04552 D33 -1.15561 0.00015 0.00000 0.03844 0.03851 -1.11710 D34 1.82323 0.00002 0.00000 0.02641 0.02651 1.84973 D35 -0.56486 0.00008 0.00000 0.03585 0.03589 -0.52897 D36 -2.72277 -0.00008 0.00000 0.03023 0.03024 -2.69254 D37 1.54363 -0.00009 0.00000 0.03250 0.03250 1.57613 D38 2.96952 0.00020 0.00000 -0.01206 -0.01202 2.95750 D39 0.81161 0.00004 0.00000 -0.01768 -0.01767 0.79394 D40 -1.20517 0.00004 0.00000 -0.01541 -0.01541 -1.22058 D41 1.19677 0.00033 0.00000 -0.00075 -0.00075 1.19602 D42 -0.96114 0.00017 0.00000 -0.00637 -0.00640 -0.96754 D43 -2.97792 0.00016 0.00000 -0.00410 -0.00414 -2.98206 D44 -3.04488 -0.00035 0.00000 -0.03176 -0.03162 -3.07650 D45 1.00829 -0.00028 0.00000 -0.04126 -0.04020 0.96810 D46 -0.94251 -0.00036 0.00000 -0.01602 -0.01665 -0.95916 D47 1.12691 -0.00020 0.00000 -0.03353 -0.03353 1.09337 D48 -1.10310 -0.00013 0.00000 -0.04303 -0.04212 -1.14522 D49 -3.05391 -0.00021 0.00000 -0.01778 -0.01857 -3.07247 D50 -0.92412 -0.00007 0.00000 -0.02823 -0.02823 -0.95236 D51 3.12905 -0.00001 0.00000 -0.03773 -0.03682 3.09224 D52 1.17825 -0.00008 0.00000 -0.01248 -0.01327 1.16498 D53 -0.00047 -0.00001 0.00000 -0.05733 -0.05746 -0.05793 D54 2.15859 0.00003 0.00000 -0.05198 -0.05204 2.10655 D55 -2.09261 0.00002 0.00000 -0.05440 -0.05445 -2.14706 D56 -2.16652 0.00014 0.00000 -0.04875 -0.04883 -2.21535 D57 -0.00746 0.00018 0.00000 -0.04341 -0.04341 -0.05087 D58 2.02453 0.00017 0.00000 -0.04583 -0.04582 1.97871 D59 2.08858 -0.00004 0.00000 -0.05357 -0.05367 2.03491 D60 -2.03554 0.00000 0.00000 -0.04822 -0.04825 -2.08379 D61 -0.00356 -0.00001 0.00000 -0.05064 -0.05066 -0.05422 D62 -0.00103 -0.00007 0.00000 0.04182 0.04134 0.04030 D63 1.76808 0.00005 0.00000 0.06357 0.06305 1.83113 D64 -1.86659 0.00001 0.00000 0.03702 0.03669 -1.82990 D65 -1.77147 -0.00033 0.00000 0.02771 0.02771 -1.74376 D66 -0.00236 -0.00022 0.00000 0.04946 0.04943 0.04707 D67 2.64616 -0.00026 0.00000 0.02291 0.02307 2.66922 D68 1.87448 -0.00031 0.00000 -0.02134 -0.02148 1.85300 D69 -2.63959 -0.00019 0.00000 0.00041 0.00024 -2.63935 D70 0.00892 -0.00023 0.00000 -0.02614 -0.02612 -0.01720 D71 1.96429 -0.00067 0.00000 -0.06350 -0.06370 1.90059 D72 -1.18366 -0.00065 0.00000 -0.07534 -0.07554 -1.25921 D73 -2.67667 0.00015 0.00000 -0.04549 -0.04563 -2.72230 D74 0.45856 0.00017 0.00000 -0.05733 -0.05747 0.40109 D75 -0.00293 0.00011 0.00000 -0.00234 -0.00215 -0.00508 D76 3.13230 0.00013 0.00000 -0.01418 -0.01399 3.11831 D77 -1.96201 0.00009 0.00000 0.01126 0.01161 -1.95041 D78 1.18987 -0.00008 0.00000 0.01222 0.01249 1.20236 D79 -0.01218 0.00029 0.00000 0.04654 0.04650 0.03433 D80 3.13970 0.00012 0.00000 0.04750 0.04739 -3.09609 D81 2.67183 0.00025 0.00000 0.02128 0.02123 2.69307 D82 -0.45947 0.00008 0.00000 0.02224 0.02212 -0.43735 D83 0.01030 -0.00022 0.00000 -0.04781 -0.04779 -0.03749 D84 -3.13943 -0.00009 0.00000 -0.04865 -0.04857 3.09519 D85 -0.00472 0.00008 0.00000 0.03153 0.03142 0.02669 D86 -3.14127 0.00006 0.00000 0.04087 0.04068 -3.10059 Item Value Threshold Converged? Maximum Force 0.001963 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.140142 0.001800 NO RMS Displacement 0.039163 0.001200 NO Predicted change in Energy=-5.031254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922585 0.705694 1.407663 2 6 0 1.298926 1.339740 0.218088 3 6 0 1.371019 -1.366566 0.301385 4 6 0 0.951985 -0.688809 1.441632 5 1 0 0.456986 1.275802 2.225605 6 1 0 0.498940 -1.234780 2.283559 7 6 0 2.396497 0.744986 -0.601942 8 1 0 2.330716 1.117735 -1.658353 9 1 0 3.373278 1.121884 -0.188878 10 6 0 2.406723 -0.777642 -0.587871 11 1 0 2.292733 -1.174246 -1.631867 12 1 0 3.410301 -1.135725 -0.221433 13 1 0 1.212670 -2.453582 0.215026 14 1 0 1.139345 2.425006 0.101475 15 6 0 -0.315432 -0.684092 -1.012589 16 1 0 0.060079 -1.307908 -1.824850 17 6 0 -0.293971 0.725253 -0.957009 18 1 0 0.067121 1.395905 -1.743242 19 6 0 -1.432041 1.136741 -0.082413 20 6 0 -1.442924 -1.138645 -0.159435 21 8 0 -2.079892 -0.011196 0.402113 22 8 0 -1.922505 -2.222826 0.132312 23 8 0 -1.894240 2.210691 0.269262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399549 0.000000 3 C 2.391486 2.708548 0.000000 4 C 1.395227 2.394252 1.391081 0.000000 5 H 1.100379 2.177859 3.394140 2.172403 0.000000 6 H 2.170739 3.396218 2.169540 1.100988 2.511601 7 C 2.492484 1.493601 2.515206 2.884195 3.469652 8 H 3.398981 2.152884 3.306561 3.843750 4.315203 9 H 2.954329 2.125093 3.231375 3.435089 3.789219 10 C 2.895705 2.521922 1.486705 2.498607 3.991710 11 H 3.827561 3.275686 2.150351 3.388163 4.924712 12 H 3.497643 3.283141 2.117852 3.001472 4.530510 13 H 3.389330 3.794304 1.101878 2.164935 4.303695 14 H 2.170057 1.103117 3.803901 3.395140 2.509624 15 C 3.053164 2.866463 2.244196 2.762167 3.863122 16 H 3.904824 3.566284 2.498576 3.442192 4.820713 17 C 2.659336 2.072624 2.954904 3.050485 3.316033 18 H 3.337127 2.316746 3.675853 3.907997 3.989757 19 C 2.819644 2.754939 3.777697 3.367332 2.985750 20 C 3.384230 3.715192 2.860520 2.915708 3.889425 21 O 3.246526 3.643528 3.708903 3.275978 3.378940 22 O 4.277533 4.803837 3.407208 3.511441 4.720619 23 O 3.390498 3.310208 4.843523 4.228777 3.198368 6 7 8 9 10 6 H 0.000000 7 C 3.980743 0.000000 8 H 4.942510 1.122173 0.000000 9 H 4.464150 1.125511 1.801752 0.000000 10 C 3.477603 1.522727 2.178109 2.168323 0.000000 11 H 4.307194 2.180589 2.292449 2.919248 1.122594 12 H 3.841981 2.170176 2.882417 2.258148 1.126797 13 H 2.504740 3.507096 4.184958 4.197061 2.208886 14 H 4.308787 2.213073 2.495059 2.602478 3.512605 15 C 3.439629 3.092807 3.265837 4.188870 2.756676 16 H 4.132430 3.341965 3.326748 4.422395 2.705187 17 C 3.869331 2.713868 2.744979 3.767766 3.112668 18 H 4.829295 2.674370 2.282203 3.663579 3.396016 19 C 3.866603 3.883438 4.079497 4.806522 4.319312 20 C 3.122226 4.299422 4.645252 5.320400 3.890200 21 O 3.418679 4.649516 4.997346 5.600911 4.658027 22 O 3.386369 5.291580 5.696992 6.271808 4.620545 23 O 4.653598 4.617111 4.770798 5.398346 5.306891 11 12 13 14 15 11 H 0.000000 12 H 1.799936 0.000000 13 H 2.492839 2.599389 0.000000 14 H 4.158052 4.235601 4.880460 0.000000 15 C 2.725120 3.835490 2.640687 3.608879 0.000000 16 H 2.244961 3.718142 2.608089 4.337072 1.090836 17 C 3.279415 4.210219 3.707914 2.462508 1.410603 18 H 3.401681 4.461156 4.468293 2.368902 2.237540 19 C 4.649238 5.350860 4.469160 2.881921 2.329695 20 C 4.015526 4.853621 2.986881 4.408605 1.485169 21 O 4.960807 5.638758 4.103805 4.048327 2.359553 22 O 4.688292 5.453966 3.144744 5.565808 2.502236 23 O 5.709889 6.291060 5.604576 3.045771 3.537732 16 17 18 19 20 16 H 0.000000 17 C 2.238803 0.000000 18 H 2.705053 1.094679 0.000000 19 C 3.352435 1.493133 2.252333 0.000000 20 C 2.249728 2.330307 3.348525 2.276715 0.000000 21 O 3.349672 2.362008 3.345465 1.404363 1.411455 22 O 2.932269 3.539762 4.535584 3.401963 1.220886 23 O 4.537093 2.504222 2.925916 1.220931 3.406688 21 22 23 21 O 0.000000 22 O 2.233578 0.000000 23 O 2.233584 4.435722 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 -0.807230 -0.744442 1.400207 2 6 0 -1.244512 -1.357730 0.220631 3 6 0 -1.335947 1.345433 0.364791 4 6 0 -0.847115 0.648703 1.465117 5 1 0 -0.291084 -1.326472 2.178453 6 1 0 -0.352112 1.181841 2.291501 7 6 0 -2.391935 -0.757402 -0.523596 8 1 0 -2.382628 -1.107724 -1.589645 9 1 0 -3.340410 -1.152541 -0.064209 10 6 0 -2.414944 0.764436 -0.476931 11 1 0 -2.363676 1.183498 -1.517111 12 1 0 -3.399370 1.104772 -0.047109 13 1 0 -1.192444 2.435535 0.292548 14 1 0 -1.082092 -2.438708 0.072403 15 6 0 0.279587 0.707121 -1.056132 16 1 0 -0.146778 1.343638 -1.832652 17 6 0 0.273887 -0.703212 -1.029105 18 1 0 -0.125052 -1.361213 -1.807696 19 6 0 1.463189 -1.121031 -0.228833 20 6 0 1.449383 1.155449 -0.258444 21 8 0 2.127107 0.023214 0.242495 22 8 0 1.934984 2.238209 0.028588 23 8 0 1.954092 -2.197244 0.073578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586640 0.8641778 0.6554263 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1908722355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.005274 -0.000923 -0.006008 Ang= -0.92 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 5.77D-02 DF= -7.35D-07 DXR= 3.96D-02 DFR= 1.57D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.89D-04 Max=2.80D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.06D-05 Max=9.36D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.05D-05 Max=9.55D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.34D-06 Max=2.14D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.46D-07 Max=4.22D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.70D-08 Max=1.03D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.64D-08 Max=1.43D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=3.44D-09 Max=2.82D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Minimum is close to point 2 DX= 4.42D-05 DF= -1.34D-13 DXR= 4.42D-05 DFR= 1.96D-09 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=5.26D-07 Max=5.10D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.52D-07 Max=1.60D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-08 Max=4.15D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.41D-09 Max=8.71D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.73D-09 Max=1.30D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.66D-10 Max=3.03D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=8.37D-11 Max=9.21D-10 NDo= 1 Linear equations converged to 1.271D-10 1.271D-09 after 6 iterations. SCF Done: E(RAM1) = -0.504216119380E-01 a.u. after 5 cycles Convg = 0.3083D-07 25 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033457 0.000116414 0.000171091 2 6 0.001889871 0.000084815 0.001609208 3 6 -0.004633194 -0.000476751 -0.004213138 4 6 -0.001042118 -0.000126624 0.000190459 5 1 0.000113664 0.000082060 0.000095061 6 1 0.000362757 0.000150327 0.000167980 7 6 -0.000502632 0.000479193 -0.000761080 8 1 -0.000102180 -0.000118592 -0.000081906 9 1 -0.000086437 0.000306178 0.000124646 10 6 0.000785236 0.000472709 -0.000303966 11 1 -0.000227196 0.000087079 0.000061527 12 1 -0.000060327 0.000111628 -0.000094802 13 1 -0.000409094 0.000102887 -0.000271454 14 1 0.001144354 0.000712578 0.001164083 15 6 0.003217655 -0.001292803 0.005384508 16 1 0.001411425 -0.000285101 0.001259047 17 6 0.001228862 0.000351398 -0.000657259 18 1 -0.002083534 -0.000899810 -0.002505668 19 6 -0.000932011 0.001715483 -0.000188769 20 6 0.000130549 -0.001041177 -0.001422767 21 8 -0.000938695 -0.000639349 -0.000220335 22 8 0.000448978 0.000011065 0.000341610 23 8 0.000250610 0.000096393 0.000151924 ------------------------------------------------------------------- Cartesian Forces: Max 0.005384508 RMS 0.001316316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006164687 RMS 0.000744250 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 --- -0.06314 0.00134 0.00249 0.00832 0.01044 Eigenvalues --- 0.01176 0.01344 0.01394 0.01760 0.01799 Eigenvalues --- 0.02182 0.02469 0.02768 0.03001 0.03218 Eigenvalues --- 0.03304 0.03675 0.03849 0.03927 0.04044 Eigenvalues --- 0.04071 0.04333 0.04385 0.04683 0.05575 Eigenvalues --- 0.06312 0.07079 0.07428 0.07995 0.08182 Eigenvalues --- 0.08916 0.09897 0.10134 0.10547 0.12211 Eigenvalues --- 0.13662 0.15036 0.16598 0.17764 0.28140 Eigenvalues --- 0.31865 0.31890 0.32368 0.32419 0.32842 Eigenvalues --- 0.32960 0.33064 0.34070 0.36307 0.36724 Eigenvalues --- 0.38072 0.39858 0.41177 0.42245 0.43708 Eigenvalues --- 0.46482 0.51384 0.53014 0.57338 0.68571 Eigenvalues --- 0.78194 1.19622 1.20939 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D13 D4 1 -0.60655 -0.55636 -0.13020 0.12857 -0.12798 D29 D30 D69 D67 D35 1 0.12549 0.12545 0.12371 -0.12340 -0.11790 RFO step: Lambda0=6.882593311D-05 Lambda=-1.95504332D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02893987 RMS(Int)= 0.00039117 Iteration 2 RMS(Cart)= 0.00052879 RMS(Int)= 0.00015622 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00015622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64476 0.00029 0.00000 -0.01062 -0.01059 2.63417 R2 2.63660 0.00068 0.00000 0.00327 0.00326 2.63985 R3 2.07941 0.00007 0.00000 0.00040 0.00040 2.07981 R4 2.82250 -0.00045 0.00000 -0.00512 -0.00499 2.81751 R5 2.08459 0.00041 0.00000 -0.00048 -0.00048 2.08411 R6 3.91669 0.00277 0.00000 0.14898 0.14889 4.06558 R7 2.62876 0.00095 0.00000 0.00271 0.00269 2.63145 R8 2.80946 0.00096 0.00000 0.00645 0.00647 2.81594 R9 2.08225 -0.00002 0.00000 0.00091 0.00091 2.08316 R10 4.24092 -0.00616 0.00000 -0.12950 -0.12952 4.11140 R11 2.08057 -0.00010 0.00000 -0.00047 -0.00047 2.08010 R12 2.12060 0.00004 0.00000 0.00015 0.00015 2.12075 R13 2.12691 0.00007 0.00000 0.00131 0.00131 2.12821 R14 2.87754 0.00009 0.00000 0.00047 0.00065 2.87819 R15 2.12139 -0.00006 0.00000 -0.00002 -0.00002 2.12137 R16 2.12934 -0.00012 0.00000 -0.00152 -0.00152 2.12781 R17 2.06138 -0.00029 0.00000 0.00338 0.00338 2.06476 R18 2.66565 0.00082 0.00000 -0.00317 -0.00326 2.66240 R19 2.80656 -0.00059 0.00000 0.00563 0.00577 2.81233 R20 2.06864 0.00056 0.00000 -0.00181 -0.00181 2.06683 R21 2.82161 0.00089 0.00000 -0.00508 -0.00516 2.81645 R22 2.65386 0.00118 0.00000 0.00774 0.00760 2.66146 R23 2.30722 0.00003 0.00000 -0.00057 -0.00057 2.30666 R24 2.66726 0.00069 0.00000 -0.00368 -0.00369 2.66358 R25 2.30714 -0.00010 0.00000 -0.00037 -0.00037 2.30677 A1 2.05763 -0.00013 0.00000 0.00369 0.00388 2.06151 A2 2.10699 0.00008 0.00000 0.00086 0.00074 2.10773 A3 2.10441 0.00006 0.00000 -0.00336 -0.00346 2.10095 A4 2.07586 0.00049 0.00000 0.01429 0.01347 2.08933 A5 2.09054 -0.00015 0.00000 0.00321 0.00308 2.09362 A6 1.71219 -0.00018 0.00000 -0.01974 -0.01950 1.69269 A7 2.02642 -0.00039 0.00000 -0.00055 -0.00045 2.02597 A8 1.70664 -0.00097 0.00000 -0.04078 -0.04065 1.66599 A9 1.69166 0.00126 0.00000 0.02251 0.02247 1.71413 A10 2.10265 -0.00035 0.00000 -0.00459 -0.00499 2.09766 A11 2.09624 0.00017 0.00000 -0.00182 -0.00189 2.09435 A12 1.67639 0.00054 0.00000 0.01453 0.01477 1.69116 A13 2.03088 0.00021 0.00000 -0.00214 -0.00205 2.02882 A14 1.62365 -0.00014 0.00000 0.01623 0.01617 1.63983 A15 1.71744 -0.00054 0.00000 -0.00639 -0.00644 1.71101 A16 2.06389 -0.00001 0.00000 0.00017 0.00031 2.06420 A17 2.10085 -0.00008 0.00000 -0.00108 -0.00117 2.09968 A18 2.10500 0.00014 0.00000 0.00154 0.00148 2.10648 A19 1.91932 0.00013 0.00000 0.00260 0.00254 1.92186 A20 1.87853 -0.00035 0.00000 -0.00523 -0.00522 1.87332 A21 1.98017 0.00008 0.00000 0.00210 0.00216 1.98234 A22 1.85994 0.00005 0.00000 -0.00052 -0.00051 1.85943 A23 1.91903 -0.00008 0.00000 0.00009 0.00011 1.91914 A24 1.90247 0.00016 0.00000 0.00067 0.00061 1.90308 A25 1.97899 0.00017 0.00000 0.00162 0.00156 1.98055 A26 1.92365 -0.00028 0.00000 -0.00444 -0.00440 1.91924 A27 1.87555 0.00018 0.00000 0.00316 0.00315 1.87870 A28 1.92196 0.00009 0.00000 -0.00254 -0.00250 1.91947 A29 1.90366 -0.00026 0.00000 0.00015 0.00013 1.90380 A30 1.85522 0.00008 0.00000 0.00232 0.00232 1.85753 A31 1.57418 -0.00155 0.00000 -0.02797 -0.02773 1.54644 A32 1.84350 0.00176 0.00000 0.03185 0.03153 1.87503 A33 1.71235 -0.00004 0.00000 0.02461 0.02445 1.73680 A34 2.20864 -0.00004 0.00000 -0.00540 -0.00538 2.20326 A35 2.11070 -0.00018 0.00000 -0.00480 -0.00475 2.10595 A36 1.86994 0.00020 0.00000 -0.00079 -0.00118 1.86876 A37 1.90736 -0.00145 0.00000 -0.02825 -0.02845 1.87891 A38 1.54285 0.00148 0.00000 0.01119 0.01125 1.55410 A39 1.74364 0.00061 0.00000 0.00471 0.00472 1.74835 A40 2.20039 -0.00038 0.00000 -0.00086 -0.00099 2.19940 A41 1.86171 0.00016 0.00000 0.00398 0.00415 1.86586 A42 2.09819 -0.00016 0.00000 0.00317 0.00307 2.10126 A43 1.90545 -0.00067 0.00000 -0.00216 -0.00233 1.90312 A44 2.34573 0.00017 0.00000 0.00513 0.00521 2.35094 A45 2.03196 0.00049 0.00000 -0.00298 -0.00290 2.02906 A46 1.90357 0.00009 0.00000 -0.00117 -0.00101 1.90256 A47 2.35643 -0.00017 0.00000 -0.00334 -0.00342 2.35301 A48 2.02306 0.00007 0.00000 0.00458 0.00450 2.02755 A49 1.88335 0.00023 0.00000 0.00111 0.00097 1.88432 D1 -0.62672 0.00017 0.00000 0.03174 0.03187 -0.59485 D2 2.97572 0.00039 0.00000 -0.00880 -0.00888 2.96684 D3 1.18130 -0.00095 0.00000 -0.02414 -0.02422 1.15708 D4 2.69383 0.00010 0.00000 0.02464 0.02480 2.71864 D5 0.01309 0.00032 0.00000 -0.01590 -0.01594 -0.00286 D6 -1.78133 -0.00102 0.00000 -0.03124 -0.03128 -1.81261 D7 0.01611 -0.00008 0.00000 -0.01622 -0.01610 0.00001 D8 -2.95116 -0.00040 0.00000 -0.02037 -0.02029 -2.97145 D9 2.97902 -0.00001 0.00000 -0.00868 -0.00862 2.97039 D10 0.01175 -0.00032 0.00000 -0.01284 -0.01281 -0.00106 D11 2.78102 -0.00021 0.00000 -0.03599 -0.03610 2.74492 D12 -1.48264 -0.00028 0.00000 -0.03815 -0.03827 -1.52091 D13 0.62376 -0.00027 0.00000 -0.03961 -0.03977 0.58399 D14 -0.80487 -0.00038 0.00000 0.00389 0.00385 -0.80102 D15 1.21465 -0.00045 0.00000 0.00173 0.00168 1.21633 D16 -2.96214 -0.00044 0.00000 0.00027 0.00019 -2.96195 D17 0.96982 0.00045 0.00000 0.00785 0.00794 0.97776 D18 2.98934 0.00039 0.00000 0.00569 0.00577 2.99511 D19 -1.18745 0.00039 0.00000 0.00423 0.00427 -1.18317 D20 -1.04406 0.00029 0.00000 0.02603 0.02550 -1.01857 D21 3.00685 0.00042 0.00000 0.02894 0.02858 3.03543 D22 0.90526 0.00026 0.00000 0.02330 0.02292 0.92818 D23 1.06511 0.00051 0.00000 0.02597 0.02612 1.09123 D24 -1.16717 0.00064 0.00000 0.02888 0.02920 -1.13796 D25 3.01443 0.00048 0.00000 0.02324 0.02354 3.03797 D26 3.11838 0.00018 0.00000 0.02180 0.02160 3.13998 D27 0.88611 0.00032 0.00000 0.02471 0.02468 0.91079 D28 -1.21548 0.00016 0.00000 0.01907 0.01902 -1.19646 D29 0.57802 -0.00032 0.00000 0.00415 0.00414 0.58216 D30 -2.73833 -0.00003 0.00000 0.00804 0.00807 -2.73026 D31 -2.92132 -0.00015 0.00000 -0.02392 -0.02394 -2.94526 D32 0.04552 0.00014 0.00000 -0.02002 -0.02001 0.02550 D33 -1.11710 -0.00042 0.00000 -0.02289 -0.02285 -1.13995 D34 1.84973 -0.00013 0.00000 -0.01900 -0.01892 1.83081 D35 -0.52897 0.00007 0.00000 -0.01290 -0.01290 -0.54187 D36 -2.69254 0.00003 0.00000 -0.00734 -0.00739 -2.69992 D37 1.57613 -0.00002 0.00000 -0.00953 -0.00958 1.56655 D38 2.95750 -0.00009 0.00000 0.01406 0.01410 2.97160 D39 0.79394 -0.00013 0.00000 0.01962 0.01961 0.81355 D40 -1.22058 -0.00018 0.00000 0.01743 0.01742 -1.20316 D41 1.19602 0.00056 0.00000 0.01322 0.01334 1.20937 D42 -0.96754 0.00052 0.00000 0.01878 0.01886 -0.94869 D43 -2.98206 0.00047 0.00000 0.01659 0.01667 -2.96540 D44 -3.07650 -0.00014 0.00000 0.01059 0.01067 -3.06583 D45 0.96810 0.00007 0.00000 0.01920 0.01972 0.98782 D46 -0.95916 -0.00058 0.00000 0.00324 0.00298 -0.95618 D47 1.09337 0.00017 0.00000 0.01090 0.01094 1.10431 D48 -1.14522 0.00037 0.00000 0.01951 0.01999 -1.12523 D49 -3.07247 -0.00028 0.00000 0.00354 0.00325 -3.06922 D50 -0.95236 0.00005 0.00000 0.01081 0.01082 -0.94154 D51 3.09224 0.00025 0.00000 0.01942 0.01988 3.11211 D52 1.16498 -0.00040 0.00000 0.00345 0.00314 1.16812 D53 -0.05793 0.00034 0.00000 0.03110 0.03104 -0.02689 D54 2.10655 0.00017 0.00000 0.02450 0.02449 2.13104 D55 -2.14706 0.00018 0.00000 0.02595 0.02595 -2.12111 D56 -2.21535 0.00016 0.00000 0.02611 0.02605 -2.18930 D57 -0.05087 0.00000 0.00000 0.01951 0.01950 -0.03137 D58 1.97871 0.00001 0.00000 0.02096 0.02095 1.99966 D59 2.03491 0.00005 0.00000 0.02630 0.02625 2.06116 D60 -2.08379 -0.00011 0.00000 0.01970 0.01970 -2.06409 D61 -0.05422 -0.00011 0.00000 0.02115 0.02116 -0.03306 D62 0.04030 -0.00024 0.00000 -0.02409 -0.02416 0.01614 D63 1.83113 0.00035 0.00000 -0.03282 -0.03293 1.79821 D64 -1.82990 -0.00040 0.00000 -0.01939 -0.01946 -1.84935 D65 -1.74376 0.00038 0.00000 -0.01078 -0.01069 -1.75445 D66 0.04707 0.00097 0.00000 -0.01950 -0.01945 0.02761 D67 2.66922 0.00022 0.00000 -0.00607 -0.00598 2.66324 D68 1.85300 0.00047 0.00000 0.01520 0.01524 1.86824 D69 -2.63935 0.00106 0.00000 0.00648 0.00647 -2.63288 D70 -0.01720 0.00031 0.00000 0.01991 0.01994 0.00274 D71 1.90059 0.00170 0.00000 0.03582 0.03575 1.93634 D72 -1.25921 0.00160 0.00000 0.04119 0.04111 -1.21809 D73 -2.72230 -0.00018 0.00000 0.01692 0.01694 -2.70536 D74 0.40109 -0.00028 0.00000 0.02230 0.02230 0.42339 D75 -0.00508 -0.00023 0.00000 -0.00757 -0.00751 -0.01259 D76 3.11831 -0.00033 0.00000 -0.00219 -0.00215 3.11616 D77 -1.95041 0.00098 0.00000 0.00134 0.00149 -1.94891 D78 1.20236 0.00101 0.00000 0.00300 0.00312 1.20548 D79 0.03433 -0.00031 0.00000 -0.02635 -0.02636 0.00797 D80 -3.09609 -0.00028 0.00000 -0.02468 -0.02474 -3.12083 D81 2.69307 -0.00110 0.00000 -0.01533 -0.01529 2.67778 D82 -0.43735 -0.00107 0.00000 -0.01366 -0.01366 -0.45101 D83 -0.03749 0.00016 0.00000 0.02161 0.02163 -0.01586 D84 3.09519 0.00014 0.00000 0.02034 0.02040 3.11559 D85 0.02669 0.00005 0.00000 -0.00909 -0.00913 0.01757 D86 -3.10059 0.00013 0.00000 -0.01323 -0.01328 -3.11387 Item Value Threshold Converged? Maximum Force 0.006165 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.108744 0.001800 NO RMS Displacement 0.029001 0.001200 NO Predicted change in Energy=-1.021421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942980 0.706703 1.427073 2 6 0 1.339081 1.357115 0.259535 3 6 0 1.346245 -1.356175 0.280293 4 6 0 0.947171 -0.690211 1.436276 5 1 0 0.485320 1.267340 2.256246 6 1 0 0.493330 -1.241474 2.273992 7 6 0 2.402134 0.756895 -0.596397 8 1 0 2.316243 1.143497 -1.646449 9 1 0 3.393615 1.117307 -0.202191 10 6 0 2.393176 -0.766145 -0.600778 11 1 0 2.269830 -1.145939 -1.649935 12 1 0 3.392351 -1.141127 -0.241763 13 1 0 1.186872 -2.442997 0.187492 14 1 0 1.192316 2.445496 0.158574 15 6 0 -0.299735 -0.698668 -0.981420 16 1 0 0.090482 -1.337352 -1.777435 17 6 0 -0.303282 0.710163 -0.970375 18 1 0 0.063106 1.360500 -1.769780 19 6 0 -1.451720 1.134029 -0.120243 20 6 0 -1.445602 -1.145039 -0.143237 21 8 0 -2.107752 -0.011648 0.370264 22 8 0 -1.914140 -2.228758 0.166778 23 8 0 -1.923121 2.209911 0.211717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393943 0.000000 3 C 2.394408 2.713378 0.000000 4 C 1.396951 2.393712 1.392502 0.000000 5 H 1.100588 2.173436 3.395351 2.172018 0.000000 6 H 2.171370 3.394995 2.171509 1.100741 2.508889 7 C 2.495211 1.490961 2.519633 2.888389 3.474522 8 H 3.394580 2.152499 3.301755 3.839275 4.312615 9 H 2.971315 2.119389 3.246941 3.454965 3.811115 10 C 2.895605 2.521802 1.490129 2.499256 3.992187 11 H 3.828941 3.282932 2.150114 3.388482 4.926118 12 H 3.492694 3.272374 2.122578 2.999674 4.526764 13 H 3.393619 3.803841 1.102358 2.165450 4.305637 14 H 2.166716 1.102863 3.806732 3.394890 2.507613 15 C 3.052908 2.907221 2.175658 2.720313 3.868331 16 H 3.895354 3.601166 2.410714 3.388310 4.817769 17 C 2.702024 2.151414 2.924869 3.052319 3.368000 18 H 3.379571 2.397133 3.637248 3.907145 4.049177 19 C 2.882947 2.825345 3.766981 3.391944 3.068811 20 C 3.405898 3.765297 2.831671 2.902946 3.912231 21 O 3.307543 3.710315 3.707552 3.305962 3.452067 22 O 4.285838 4.842576 3.377039 3.487958 4.727154 23 O 3.457060 3.372168 4.838432 4.260145 3.296837 6 7 8 9 10 6 H 0.000000 7 C 3.984488 0.000000 8 H 4.937707 1.122251 0.000000 9 H 4.484081 1.126202 1.802026 0.000000 10 C 3.478455 1.523073 2.178550 2.169595 0.000000 11 H 4.308396 2.179042 2.289908 2.912239 1.122581 12 H 3.839715 2.169974 2.889750 2.258781 1.125990 13 H 2.505621 3.511503 4.183510 4.206820 2.210966 14 H 4.307820 2.210206 2.493295 2.596142 3.511882 15 C 3.394304 3.093057 3.267901 4.188771 2.720517 16 H 4.072534 3.335335 3.335533 4.406522 2.648244 17 C 3.869030 2.731541 2.739848 3.797752 3.096284 18 H 4.827779 2.685558 2.266921 3.689007 3.364285 19 C 3.893404 3.901428 4.065334 4.846057 4.315646 20 C 3.100283 4.315991 4.652797 5.342256 3.884471 21 O 3.449968 4.675913 4.997322 5.645112 4.665891 22 O 3.348282 5.303469 5.705790 6.285265 4.613171 23 O 4.690871 4.633804 4.749972 5.443601 5.305420 11 12 13 14 15 11 H 0.000000 12 H 1.800840 0.000000 13 H 2.496256 2.596779 0.000000 14 H 4.162948 4.226616 4.888581 0.000000 15 C 2.692513 3.791354 2.572749 3.662181 0.000000 16 H 2.191450 3.646798 2.507081 4.390001 1.092623 17 C 3.244660 4.197125 3.674729 2.553961 1.408879 18 H 3.341591 4.435860 4.422709 2.484126 2.234578 19 C 4.624731 5.353142 4.455556 2.964559 2.329693 20 C 4.009310 4.838957 2.953640 4.465606 1.488223 21 O 4.952882 5.648135 4.098708 4.119808 2.359655 22 O 4.688128 5.432190 3.108472 5.612378 2.503166 23 O 5.684040 6.299948 5.596624 3.124784 3.538191 16 17 18 19 20 16 H 0.000000 17 C 2.235781 0.000000 18 H 2.698002 1.093721 0.000000 19 C 3.351476 1.490401 2.250990 0.000000 20 C 2.251030 2.330413 3.346575 2.279192 0.000000 21 O 3.346989 2.361025 3.342933 1.408386 1.409504 22 O 2.931395 3.539102 4.532387 3.406545 1.220690 23 O 4.538106 2.504090 2.931369 1.220631 3.407303 21 22 23 21 O 0.000000 22 O 2.234831 0.000000 23 O 2.234850 4.438906 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 -0.846982 -0.720168 1.426796 2 6 0 -1.301905 -1.359028 0.274417 3 6 0 -1.302873 1.353955 0.320735 4 6 0 -0.848057 0.676604 1.449186 5 1 0 -0.349710 -1.289214 2.226921 6 1 0 -0.352061 1.219331 2.268371 7 6 0 -2.405076 -0.749281 -0.521941 8 1 0 -2.372259 -1.126136 -1.578515 9 1 0 -3.376404 -1.111952 -0.082257 10 6 0 -2.393454 0.773720 -0.512600 11 1 0 -2.321727 1.163162 -1.563017 12 1 0 -3.372819 1.146750 -0.100840 13 1 0 -1.146249 2.441370 0.230229 14 1 0 -1.162411 -2.446623 0.156162 15 6 0 0.277056 0.705953 -1.027377 16 1 0 -0.151060 1.352637 -1.797015 17 6 0 0.278472 -0.702923 -1.029622 18 1 0 -0.128461 -1.345206 -1.815819 19 6 0 1.466969 -1.136393 -0.241666 20 6 0 1.464044 1.142797 -0.243134 21 8 0 2.148763 0.003690 0.226222 22 8 0 1.949481 2.222887 0.053248 23 8 0 1.952255 -2.216018 0.056408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567034 0.8585401 0.6515898 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6348222168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.002615 0.001775 0.004545 Ang= 0.63 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 5.18D-02 DF= -2.85D-07 DXR= 3.56D-02 DFR= 1.27D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.39D-04 Max=2.55D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.71D-05 Max=8.27D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.56D-06 Max=9.74D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.81D-06 Max=1.60D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.98D-07 Max=3.44D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.62D-08 Max=7.03D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.42D-08 Max=1.08D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=3.49D-09 Max=2.59D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -6.63D-04 DF= -1.67D-11 DXR= 6.63D-04 DFR= 4.40D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.69D-07 Max=4.33D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.13D-07 Max=1.47D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.59D-08 Max=3.64D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.54D-09 Max=5.60D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.83D-10 Max=9.72D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.45D-10 Max=3.77D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.96D-11 Max=9.54D-10 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.42D-11 Max=1.99D-10 NDo= 1 Linear equations converged to 8.503D-11 8.503D-10 after 7 iterations. SCF Done: E(RAM1) = -0.514468564376E-01 a.u. after 5 cycles Convg = 0.9420D-08 25 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172180 0.000273356 -0.000500916 2 6 0.000694657 0.000590843 0.000530849 3 6 -0.000399311 -0.000034297 -0.000528796 4 6 -0.000181956 -0.000501980 -0.000230615 5 1 0.000085192 0.000010391 0.000018916 6 1 0.000069514 0.000005656 0.000009051 7 6 -0.000157913 -0.000103454 -0.000115746 8 1 -0.000115563 -0.000034661 0.000013226 9 1 0.000017511 0.000050964 -0.000161697 10 6 0.000098591 0.000272228 0.000198376 11 1 0.000361534 0.000024025 -0.000047259 12 1 -0.000062287 -0.000035484 0.000105120 13 1 0.000012753 0.000036887 0.000043059 14 1 -0.000325849 -0.000289077 -0.000017229 15 6 -0.000028241 0.000267195 0.000692362 16 1 -0.000232851 -0.000027040 0.000052174 17 6 -0.000076595 -0.000423200 -0.000280986 18 1 0.000255917 -0.000182813 0.000453041 19 6 -0.000019123 0.000183592 -0.000192323 20 6 -0.000039583 -0.000097700 0.000013352 21 8 -0.000123638 -0.000004388 -0.000189444 22 8 0.000199088 0.000167614 0.000076119 23 8 0.000140333 -0.000148659 0.000059366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694657 RMS 0.000248145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366679 RMS 0.000112537 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06282 0.00165 0.00238 0.00852 0.01019 Eigenvalues --- 0.01175 0.01346 0.01408 0.01756 0.01796 Eigenvalues --- 0.02189 0.02475 0.02770 0.02994 0.03239 Eigenvalues --- 0.03330 0.03680 0.03873 0.03927 0.04066 Eigenvalues --- 0.04135 0.04389 0.04431 0.04738 0.05623 Eigenvalues --- 0.06412 0.07075 0.07432 0.07998 0.08183 Eigenvalues --- 0.08928 0.09936 0.10159 0.10569 0.12215 Eigenvalues --- 0.13666 0.15049 0.16594 0.17776 0.28147 Eigenvalues --- 0.31868 0.31899 0.32368 0.32419 0.32848 Eigenvalues --- 0.32962 0.33090 0.34072 0.36308 0.36724 Eigenvalues --- 0.38080 0.39877 0.41252 0.42257 0.43745 Eigenvalues --- 0.46482 0.51406 0.53053 0.57352 0.68591 Eigenvalues --- 0.78219 1.19626 1.20956 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D4 D13 1 -0.60441 -0.55540 -0.13043 -0.12939 0.12916 D69 D30 D29 D67 D35 1 0.12529 0.12502 0.12501 -0.12483 -0.11703 RFO step: Lambda0=3.581348691D-08 Lambda=-2.45417044D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02551831 RMS(Int)= 0.00033160 Iteration 2 RMS(Cart)= 0.00045123 RMS(Int)= 0.00011880 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63417 -0.00037 0.00000 -0.00330 -0.00320 2.63097 R2 2.63985 0.00030 0.00000 0.00150 0.00156 2.64142 R3 2.07981 -0.00002 0.00000 -0.00014 -0.00014 2.07967 R4 2.81751 -0.00001 0.00000 -0.00136 -0.00138 2.81613 R5 2.08411 -0.00024 0.00000 -0.00184 -0.00184 2.08226 R6 4.06558 -0.00008 0.00000 0.03778 0.03780 4.10338 R7 2.63145 -0.00025 0.00000 0.00406 0.00401 2.63546 R8 2.81594 0.00022 0.00000 0.00208 0.00209 2.81802 R9 2.08316 -0.00004 0.00000 0.00074 0.00074 2.08390 R10 4.11140 -0.00031 0.00000 -0.05703 -0.05708 4.05432 R11 2.08010 -0.00002 0.00000 -0.00072 -0.00072 2.07938 R12 2.12075 -0.00002 0.00000 0.00053 0.00053 2.12128 R13 2.12821 -0.00002 0.00000 -0.00047 -0.00047 2.12774 R14 2.87819 -0.00004 0.00000 -0.00029 -0.00031 2.87789 R15 2.12137 0.00000 0.00000 -0.00051 -0.00051 2.12086 R16 2.12781 -0.00001 0.00000 0.00050 0.00050 2.12832 R17 2.06476 -0.00011 0.00000 0.00221 0.00221 2.06697 R18 2.66240 -0.00030 0.00000 -0.00147 -0.00151 2.66089 R19 2.81233 -0.00011 0.00000 0.00529 0.00530 2.81763 R20 2.06683 -0.00035 0.00000 -0.00343 -0.00343 2.06340 R21 2.81645 -0.00013 0.00000 -0.00312 -0.00313 2.81332 R22 2.66146 -0.00001 0.00000 0.00133 0.00131 2.66278 R23 2.30666 -0.00017 0.00000 0.00005 0.00005 2.30670 R24 2.66358 -0.00005 0.00000 -0.00262 -0.00262 2.66095 R25 2.30677 -0.00021 0.00000 -0.00036 -0.00036 2.30641 A1 2.06151 0.00003 0.00000 0.00186 0.00192 2.06343 A2 2.10773 -0.00001 0.00000 -0.00092 -0.00094 2.10679 A3 2.10095 -0.00001 0.00000 -0.00118 -0.00122 2.09973 A4 2.08933 0.00003 0.00000 0.00742 0.00713 2.09645 A5 2.09362 0.00001 0.00000 0.00275 0.00251 2.09614 A6 1.69269 -0.00026 0.00000 -0.00686 -0.00676 1.68592 A7 2.02597 0.00004 0.00000 0.00477 0.00453 2.03050 A8 1.66599 0.00009 0.00000 -0.02066 -0.02077 1.64522 A9 1.71413 0.00000 0.00000 -0.00939 -0.00924 1.70488 A10 2.09766 -0.00009 0.00000 -0.01039 -0.01065 2.08701 A11 2.09435 -0.00002 0.00000 -0.00304 -0.00311 2.09124 A12 1.69116 -0.00021 0.00000 -0.00341 -0.00332 1.68784 A13 2.02882 0.00009 0.00000 0.00123 0.00095 2.02977 A14 1.63983 0.00027 0.00000 0.03528 0.03521 1.67504 A15 1.71101 0.00001 0.00000 0.00136 0.00141 1.71241 A16 2.06420 0.00001 0.00000 -0.00217 -0.00226 2.06194 A17 2.09968 0.00000 0.00000 0.00170 0.00175 2.10144 A18 2.10648 -0.00001 0.00000 0.00034 0.00038 2.10686 A19 1.92186 0.00006 0.00000 -0.00273 -0.00263 1.91923 A20 1.87332 -0.00008 0.00000 0.00471 0.00482 1.87813 A21 1.98234 0.00004 0.00000 -0.00152 -0.00187 1.98047 A22 1.85943 -0.00001 0.00000 -0.00135 -0.00140 1.85804 A23 1.91914 -0.00008 0.00000 0.00015 0.00018 1.91932 A24 1.90308 0.00007 0.00000 0.00089 0.00105 1.90413 A25 1.98055 -0.00002 0.00000 0.00267 0.00235 1.98290 A26 1.91924 0.00012 0.00000 0.00559 0.00570 1.92494 A27 1.87870 -0.00002 0.00000 -0.00620 -0.00612 1.87258 A28 1.91947 -0.00011 0.00000 -0.00110 -0.00110 1.91837 A29 1.90380 0.00008 0.00000 0.00014 0.00031 1.90411 A30 1.85753 -0.00006 0.00000 -0.00153 -0.00157 1.85596 A31 1.54644 -0.00005 0.00000 0.00315 0.00333 1.54977 A32 1.87503 -0.00003 0.00000 0.00137 0.00094 1.87597 A33 1.73680 0.00005 0.00000 0.02130 0.02154 1.75834 A34 2.20326 -0.00003 0.00000 -0.00207 -0.00213 2.20113 A35 2.10595 -0.00005 0.00000 -0.00800 -0.00819 2.09776 A36 1.86876 0.00008 0.00000 -0.00205 -0.00211 1.86665 A37 1.87891 0.00016 0.00000 0.00143 0.00113 1.88004 A38 1.55410 -0.00019 0.00000 -0.02250 -0.02226 1.53184 A39 1.74835 -0.00003 0.00000 -0.00684 -0.00674 1.74162 A40 2.19940 0.00004 0.00000 0.00827 0.00807 2.20747 A41 1.86586 0.00000 0.00000 0.00197 0.00201 1.86786 A42 2.10126 0.00000 0.00000 0.00475 0.00443 2.10570 A43 1.90312 0.00002 0.00000 0.00018 0.00017 1.90328 A44 2.35094 0.00000 0.00000 0.00137 0.00138 2.35232 A45 2.02906 -0.00001 0.00000 -0.00151 -0.00151 2.02756 A46 1.90256 -0.00003 0.00000 0.00007 0.00008 1.90264 A47 2.35301 -0.00001 0.00000 -0.00171 -0.00172 2.35129 A48 2.02755 0.00004 0.00000 0.00165 0.00165 2.02920 A49 1.88432 -0.00006 0.00000 -0.00002 -0.00005 1.88427 D1 -0.59485 0.00004 0.00000 0.00935 0.00943 -0.58543 D2 2.96684 -0.00018 0.00000 -0.03200 -0.03199 2.93485 D3 1.15708 -0.00001 0.00000 -0.01733 -0.01749 1.13959 D4 2.71864 0.00002 0.00000 0.01101 0.01109 2.72973 D5 -0.00286 -0.00020 0.00000 -0.03034 -0.03032 -0.03318 D6 -1.81261 -0.00003 0.00000 -0.01568 -0.01583 -1.82844 D7 0.00001 -0.00003 0.00000 -0.00088 -0.00091 -0.00090 D8 -2.97145 -0.00007 0.00000 -0.00007 -0.00008 -2.97152 D9 2.97039 -0.00001 0.00000 -0.00250 -0.00253 2.96786 D10 -0.00106 -0.00005 0.00000 -0.00169 -0.00170 -0.00276 D11 2.74492 -0.00013 0.00000 -0.04026 -0.04035 2.70457 D12 -1.52091 -0.00015 0.00000 -0.04067 -0.04071 -1.56162 D13 0.58399 -0.00010 0.00000 -0.03724 -0.03721 0.54678 D14 -0.80102 0.00006 0.00000 -0.00097 -0.00095 -0.80197 D15 1.21633 0.00004 0.00000 -0.00138 -0.00131 1.21502 D16 -2.96195 0.00010 0.00000 0.00205 0.00219 -2.95976 D17 0.97776 0.00012 0.00000 -0.02139 -0.02133 0.95643 D18 2.99511 0.00009 0.00000 -0.02180 -0.02169 2.97342 D19 -1.18317 0.00015 0.00000 -0.01837 -0.01820 -1.20137 D20 -1.01857 0.00002 0.00000 0.03319 0.03312 -0.98544 D21 3.03543 0.00002 0.00000 0.03276 0.03274 3.06817 D22 0.92818 0.00006 0.00000 0.03299 0.03290 0.96108 D23 1.09123 0.00002 0.00000 0.03541 0.03531 1.12653 D24 -1.13796 0.00002 0.00000 0.03497 0.03492 -1.10304 D25 3.03797 0.00006 0.00000 0.03520 0.03509 3.07306 D26 3.13998 0.00008 0.00000 0.03421 0.03422 -3.10898 D27 0.91079 0.00008 0.00000 0.03378 0.03383 0.94463 D28 -1.19646 0.00012 0.00000 0.03400 0.03400 -1.16246 D29 0.58216 0.00003 0.00000 0.01565 0.01554 0.59769 D30 -2.73026 0.00007 0.00000 0.01497 0.01484 -2.71542 D31 -2.94526 -0.00001 0.00000 -0.02028 -0.02026 -2.96552 D32 0.02550 0.00003 0.00000 -0.02095 -0.02096 0.00455 D33 -1.13995 -0.00014 0.00000 -0.02159 -0.02146 -1.16141 D34 1.83081 -0.00010 0.00000 -0.02226 -0.02216 1.80866 D35 -0.54187 -0.00009 0.00000 -0.04324 -0.04323 -0.58510 D36 -2.69992 -0.00002 0.00000 -0.04801 -0.04790 -2.74782 D37 1.56655 0.00000 0.00000 -0.04569 -0.04562 1.52094 D38 2.97160 -0.00002 0.00000 -0.00782 -0.00791 2.96370 D39 0.81355 0.00004 0.00000 -0.01259 -0.01257 0.80098 D40 -1.20316 0.00006 0.00000 -0.01027 -0.01029 -1.21345 D41 1.20937 -0.00018 0.00000 -0.02775 -0.02804 1.18133 D42 -0.94869 -0.00012 0.00000 -0.03252 -0.03270 -0.98139 D43 -2.96540 -0.00010 0.00000 -0.03020 -0.03042 -2.99582 D44 -3.06583 0.00010 0.00000 0.03650 0.03644 -3.02939 D45 0.98782 0.00015 0.00000 0.03723 0.03725 1.02507 D46 -0.95618 0.00004 0.00000 0.03047 0.03045 -0.92573 D47 1.10431 0.00017 0.00000 0.04116 0.04117 1.14548 D48 -1.12523 0.00022 0.00000 0.04189 0.04198 -1.08325 D49 -3.06922 0.00012 0.00000 0.03513 0.03518 -3.03404 D50 -0.94154 0.00002 0.00000 0.03285 0.03274 -0.90880 D51 3.11211 0.00008 0.00000 0.03358 0.03355 -3.13753 D52 1.16812 -0.00003 0.00000 0.02682 0.02675 1.19487 D53 -0.02689 0.00013 0.00000 0.05176 0.05174 0.02485 D54 2.13104 0.00019 0.00000 0.06018 0.06009 2.19113 D55 -2.12111 0.00011 0.00000 0.05779 0.05776 -2.06335 D56 -2.18930 0.00009 0.00000 0.05634 0.05640 -2.13290 D57 -0.03137 0.00015 0.00000 0.06476 0.06476 0.03338 D58 1.99966 0.00007 0.00000 0.06237 0.06242 2.06208 D59 2.06116 0.00011 0.00000 0.05736 0.05738 2.11853 D60 -2.06409 0.00017 0.00000 0.06578 0.06573 -1.99837 D61 -0.03306 0.00008 0.00000 0.06340 0.06339 0.03033 D62 0.01614 -0.00010 0.00000 -0.03769 -0.03779 -0.02164 D63 1.79821 -0.00020 0.00000 -0.06240 -0.06259 1.73561 D64 -1.84935 -0.00013 0.00000 -0.03140 -0.03151 -1.88086 D65 -1.75445 -0.00001 0.00000 -0.04201 -0.04196 -1.79641 D66 0.02761 -0.00010 0.00000 -0.06671 -0.06677 -0.03915 D67 2.66324 -0.00004 0.00000 -0.03572 -0.03568 2.62756 D68 1.86824 -0.00002 0.00000 -0.01400 -0.01400 1.85423 D69 -2.63288 -0.00012 0.00000 -0.03871 -0.03881 -2.67169 D70 0.00274 -0.00005 0.00000 -0.00771 -0.00772 -0.00498 D71 1.93634 0.00009 0.00000 0.01985 0.01960 1.95594 D72 -1.21809 0.00009 0.00000 0.02026 0.02008 -1.19801 D73 -2.70536 0.00006 0.00000 0.03480 0.03467 -2.67069 D74 0.42339 0.00006 0.00000 0.03522 0.03516 0.45855 D75 -0.01259 0.00007 0.00000 0.01052 0.01058 -0.00201 D76 3.11616 0.00008 0.00000 0.01093 0.01106 3.12722 D77 -1.94891 -0.00015 0.00000 0.00307 0.00331 -1.94560 D78 1.20548 -0.00019 0.00000 -0.00128 -0.00108 1.20440 D79 0.00797 0.00001 0.00000 0.00251 0.00247 0.01044 D80 -3.12083 -0.00002 0.00000 -0.00184 -0.00191 -3.12274 D81 2.67778 0.00008 0.00000 0.03270 0.03270 2.71048 D82 -0.45101 0.00005 0.00000 0.02835 0.02831 -0.42270 D83 -0.01586 0.00004 0.00000 0.00408 0.00418 -0.01168 D84 3.11559 0.00006 0.00000 0.00755 0.00767 3.12326 D85 0.01757 -0.00007 0.00000 -0.00891 -0.00901 0.00856 D86 -3.11387 -0.00007 0.00000 -0.00922 -0.00937 -3.12324 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.108393 0.001800 NO RMS Displacement 0.025462 0.001200 NO Predicted change in Energy=-1.354316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946477 0.689676 1.432653 2 6 0 1.346297 1.357243 0.278155 3 6 0 1.340183 -1.356609 0.251446 4 6 0 0.943352 -0.708045 1.420579 5 1 0 0.489239 1.238827 2.269609 6 1 0 0.486449 -1.271072 2.248246 7 6 0 2.397591 0.769477 -0.599395 8 1 0 2.279524 1.152216 -1.648035 9 1 0 3.394712 1.143376 -0.233726 10 6 0 2.405983 -0.753411 -0.599436 11 1 0 2.327189 -1.136100 -1.651541 12 1 0 3.395892 -1.116455 -0.203541 13 1 0 1.191917 -2.444683 0.150601 14 1 0 1.178460 2.441913 0.180812 15 6 0 -0.306632 -0.712689 -0.963603 16 1 0 0.056947 -1.365974 -1.761986 17 6 0 -0.298768 0.695323 -0.975106 18 1 0 0.100678 1.335841 -1.764051 19 6 0 -1.448073 1.144352 -0.142137 20 6 0 -1.458801 -1.134069 -0.116192 21 8 0 -2.117486 0.013310 0.365937 22 8 0 -1.930608 -2.208613 0.219030 23 8 0 -1.911621 2.229590 0.169918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392252 0.000000 3 C 2.395316 2.713990 0.000000 4 C 1.397777 2.394349 1.394626 0.000000 5 H 1.100513 2.171280 3.396083 2.171953 0.000000 6 H 2.172867 3.395384 2.173336 1.100360 2.509991 7 C 2.498263 1.490229 2.522357 2.894508 3.477540 8 H 3.388450 2.150153 3.283991 3.829141 4.308197 9 H 2.996083 2.122208 3.272065 3.489076 3.836348 10 C 2.888260 2.519516 1.491234 2.494355 3.984261 11 H 3.840843 3.301914 2.155032 3.396491 4.939003 12 H 3.455268 3.248393 2.119110 2.969767 4.484691 13 H 3.395306 3.807196 1.102750 2.165765 4.307226 14 H 2.165931 1.101887 3.802620 3.393307 2.507093 15 C 3.046137 2.925535 2.145454 2.691989 3.859467 16 H 3.901624 3.638750 2.387611 3.368575 4.819297 17 C 2.710714 2.171415 2.898450 3.041646 3.382976 18 H 3.369246 2.392202 3.584395 3.876782 4.053493 19 C 2.901820 2.833809 3.766176 3.404757 3.094936 20 C 3.392687 3.772362 2.831782 2.883314 3.888129 21 O 3.314094 3.716404 3.720922 3.316828 3.452662 22 O 4.260349 4.843235 3.380093 3.457610 4.684589 23 O 3.483469 3.374424 4.841663 4.283074 3.339827 6 7 8 9 10 6 H 0.000000 7 C 3.990660 0.000000 8 H 4.926302 1.122531 0.000000 9 H 4.521917 1.125950 1.801109 0.000000 10 C 3.473021 1.522911 2.178754 2.170053 0.000000 11 H 4.314496 2.177887 2.288815 2.888912 1.122312 12 H 3.807890 2.170264 2.911994 2.260033 1.126257 13 H 2.505027 3.513826 4.166014 4.227787 2.212897 14 H 4.305743 2.211798 2.494062 2.601887 3.510797 15 C 3.355107 3.105203 3.261061 4.204479 2.737253 16 H 4.034283 3.374963 3.360671 4.446694 2.691602 17 C 3.856588 2.723419 2.703549 3.793704 3.091219 18 H 4.800348 2.636855 2.189646 3.637251 3.322008 19 C 3.910317 3.890854 4.020295 4.843651 4.320228 20 C 3.064855 4.327671 4.642059 5.362570 3.913436 21 O 3.460231 4.678630 4.968591 5.658708 4.688452 22 O 3.292243 5.317156 5.701431 6.308712 4.646882 23 O 4.724915 4.614443 4.693761 5.431387 5.303952 11 12 13 14 15 11 H 0.000000 12 H 1.799782 0.000000 13 H 2.499790 2.597521 0.000000 14 H 4.180822 4.210311 4.886708 0.000000 15 C 2.754913 3.801237 2.546940 3.669699 0.000000 16 H 2.284521 3.693178 2.471793 4.419531 1.093794 17 C 3.272205 4.186689 3.653628 2.562991 1.408081 18 H 3.328739 4.394017 4.375964 2.483445 2.236760 19 C 4.661691 5.345934 4.465021 2.947310 2.329440 20 C 4.085464 4.855511 2.969039 4.453201 1.491026 21 O 5.014628 5.656679 4.127983 4.098249 2.360920 22 O 4.772646 5.453712 3.132183 5.594207 2.504737 23 O 5.710788 6.285316 5.610807 3.097386 3.538060 16 17 18 19 20 16 H 0.000000 17 C 2.234873 0.000000 18 H 2.702169 1.091904 0.000000 19 C 3.345254 1.488746 2.250756 0.000000 20 C 2.249424 2.330254 3.353784 2.278593 0.000000 21 O 3.340455 2.360355 3.347565 1.409081 1.408117 22 O 2.929990 3.538602 4.541133 3.406707 1.220500 23 O 4.531622 2.503268 2.930592 1.220655 3.406040 21 22 23 21 O 0.000000 22 O 2.234602 0.000000 23 O 2.234436 4.438516 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 -0.848343 -0.673425 1.446687 2 6 0 -1.307862 -1.350766 0.320446 3 6 0 -1.300042 1.362721 0.268716 4 6 0 -0.844254 0.724123 1.421725 5 1 0 -0.349226 -1.215716 2.263958 6 1 0 -0.344683 1.293879 2.219597 7 6 0 -2.402294 -0.769275 -0.507123 8 1 0 -2.338835 -1.161673 -1.556919 9 1 0 -3.379680 -1.138248 -0.087195 10 6 0 -2.408943 0.753563 -0.520616 11 1 0 -2.384013 1.126591 -1.578827 12 1 0 -3.376731 1.121763 -0.077594 13 1 0 -1.155929 2.449598 0.150453 14 1 0 -1.146496 -2.436540 0.224481 15 6 0 0.281264 0.705190 -1.023608 16 1 0 -0.122214 1.351809 -1.808131 17 6 0 0.271215 -0.702853 -1.021853 18 1 0 -0.169068 -1.349840 -1.783308 19 6 0 1.461389 -1.146174 -0.245118 20 6 0 1.476033 1.132368 -0.240534 21 8 0 2.157372 -0.011659 0.217476 22 8 0 1.965704 2.209141 0.060136 23 8 0 1.939161 -2.229288 0.052532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595234 0.8569798 0.6499808 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5969560109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006374 -0.000516 0.001498 Ang= 0.75 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=2.06D-04 Max=1.35D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.61D-05 Max=8.92D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.18D-05 Max=2.16D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.02D-06 Max=3.09D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.10D-07 Max=4.17D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.45D-08 Max=9.94D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.57D-08 Max=1.98D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=3.57D-09 Max=2.83D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -1.95D-05 DF= -3.68D-14 DXR= 1.95D-05 DFR= 3.78D-10 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.84D-07 Max=2.45D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.27D-08 Max=6.60D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.59D-08 Max=1.77D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.83D-09 Max=5.24D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.01D-09 Max=1.85D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.99D-10 Max=2.33D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=3.58D-11 Max=3.92D-10 NDo= 1 Linear equations converged to 7.284D-11 7.284D-10 after 6 iterations. SCF Done: E(RAM1) = -0.514152164946E-01 a.u. after 4 cycles Convg = 0.1818D-07 21 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315438 -0.001385529 0.000438207 2 6 -0.000664288 -0.000351123 -0.001033895 3 6 0.000257108 -0.000017412 0.000759152 4 6 0.000158491 0.001081569 -0.000078553 5 1 0.000088824 0.000020383 0.000159204 6 1 0.000007625 0.000021552 0.000131631 7 6 0.000016411 -0.000127652 0.000306138 8 1 0.000359958 -0.000009491 -0.000076352 9 1 -0.000023861 0.000020643 0.000059247 10 6 -0.000118571 -0.000392082 -0.000309198 11 1 -0.000570184 -0.000027651 0.000091073 12 1 0.000040289 0.000090103 0.000018387 13 1 0.000014033 0.000202831 -0.000195071 14 1 0.000375203 0.000372035 0.000333345 15 6 0.000688707 -0.001313018 -0.000333398 16 1 0.000185235 0.000328633 0.000099542 17 6 -0.000384706 0.001130114 0.001116861 18 1 -0.000721356 0.000010791 -0.001011540 19 6 0.000431390 0.000377799 -0.000034367 20 6 0.000211919 0.000068717 -0.000489933 21 8 -0.000155685 -0.000076383 0.000063108 22 8 0.000097863 -0.000026721 0.000027480 23 8 0.000021030 0.000001892 -0.000041069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385529 RMS 0.000457030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000944550 RMS 0.000209172 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06264 0.00161 0.00415 0.00784 0.01041 Eigenvalues --- 0.01176 0.01343 0.01428 0.01743 0.01837 Eigenvalues --- 0.02192 0.02485 0.02770 0.02997 0.03256 Eigenvalues --- 0.03343 0.03693 0.03899 0.03934 0.04078 Eigenvalues --- 0.04152 0.04407 0.04477 0.04764 0.05636 Eigenvalues --- 0.06493 0.07078 0.07436 0.07997 0.08186 Eigenvalues --- 0.08930 0.09931 0.10167 0.10566 0.12228 Eigenvalues --- 0.13669 0.15073 0.16586 0.17782 0.28148 Eigenvalues --- 0.31870 0.31900 0.32368 0.32419 0.32856 Eigenvalues --- 0.32963 0.33103 0.34075 0.36308 0.36726 Eigenvalues --- 0.38085 0.39884 0.41283 0.42269 0.43777 Eigenvalues --- 0.46501 0.51416 0.53073 0.57392 0.68595 Eigenvalues --- 0.78223 1.19628 1.20971 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D13 D4 1 -0.60649 -0.55446 -0.13233 0.12888 -0.12865 D67 D29 D30 D69 D35 1 -0.12672 0.12571 0.12339 0.12128 -0.11987 RFO step: Lambda0=1.827017112D-06 Lambda=-1.73589306D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01306689 RMS(Int)= 0.00008730 Iteration 2 RMS(Cart)= 0.00011802 RMS(Int)= 0.00003244 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63097 0.00076 0.00000 0.00169 0.00173 2.63270 R2 2.64142 -0.00094 0.00000 -0.00094 -0.00091 2.64051 R3 2.07967 0.00009 0.00000 0.00021 0.00021 2.07988 R4 2.81613 0.00011 0.00000 0.00045 0.00044 2.81656 R5 2.08226 0.00028 0.00000 0.00096 0.00096 2.08323 R6 4.10338 0.00009 0.00000 -0.01586 -0.01586 4.08752 R7 2.63546 0.00007 0.00000 -0.00272 -0.00272 2.63274 R8 2.81802 -0.00051 0.00000 -0.00120 -0.00120 2.81682 R9 2.08390 -0.00018 0.00000 -0.00073 -0.00073 2.08316 R10 4.05432 -0.00016 0.00000 0.03000 0.02999 4.08431 R11 2.07938 0.00008 0.00000 0.00045 0.00045 2.07983 R12 2.12128 0.00003 0.00000 -0.00020 -0.00020 2.12108 R13 2.12774 0.00000 0.00000 0.00028 0.00028 2.12802 R14 2.87789 -0.00006 0.00000 0.00000 -0.00002 2.87786 R15 2.12086 -0.00004 0.00000 0.00015 0.00015 2.12101 R16 2.12832 0.00001 0.00000 -0.00018 -0.00018 2.12813 R17 2.06697 -0.00021 0.00000 -0.00168 -0.00168 2.06529 R18 2.66089 0.00073 0.00000 0.00097 0.00096 2.66184 R19 2.81763 -0.00044 0.00000 -0.00287 -0.00287 2.81476 R20 2.06340 0.00047 0.00000 0.00193 0.00193 2.06533 R21 2.81332 -0.00036 0.00000 0.00106 0.00106 2.81438 R22 2.66278 0.00026 0.00000 -0.00027 -0.00027 2.66250 R23 2.30670 -0.00002 0.00000 -0.00016 -0.00016 2.30654 R24 2.66095 0.00029 0.00000 0.00134 0.00134 2.66229 R25 2.30641 -0.00001 0.00000 0.00012 0.00012 2.30653 A1 2.06343 0.00007 0.00000 -0.00015 -0.00014 2.06329 A2 2.10679 0.00000 0.00000 0.00029 0.00028 2.10707 A3 2.09973 -0.00005 0.00000 0.00046 0.00045 2.10018 A4 2.09645 -0.00020 0.00000 -0.00321 -0.00327 2.09319 A5 2.09614 0.00002 0.00000 -0.00262 -0.00267 2.09347 A6 1.68592 0.00019 0.00000 0.00235 0.00236 1.68828 A7 2.03050 0.00009 0.00000 -0.00100 -0.00108 2.02942 A8 1.64522 0.00003 0.00000 0.01037 0.01035 1.65556 A9 1.70488 0.00003 0.00000 0.00602 0.00606 1.71094 A10 2.08701 0.00013 0.00000 0.00556 0.00548 2.09249 A11 2.09124 0.00009 0.00000 0.00286 0.00284 2.09408 A12 1.68784 0.00019 0.00000 0.00084 0.00085 1.68869 A13 2.02977 -0.00018 0.00000 -0.00090 -0.00100 2.02877 A14 1.67504 -0.00028 0.00000 -0.01815 -0.01815 1.65688 A15 1.71241 -0.00002 0.00000 -0.00134 -0.00134 1.71108 A16 2.06194 0.00006 0.00000 0.00095 0.00093 2.06286 A17 2.10144 -0.00013 0.00000 -0.00114 -0.00113 2.10031 A18 2.10686 0.00008 0.00000 0.00047 0.00048 2.10734 A19 1.91923 0.00006 0.00000 0.00207 0.00209 1.92132 A20 1.87813 0.00014 0.00000 -0.00249 -0.00247 1.87567 A21 1.98047 -0.00013 0.00000 0.00127 0.00121 1.98168 A22 1.85804 -0.00009 0.00000 -0.00035 -0.00035 1.85769 A23 1.91932 0.00010 0.00000 -0.00029 -0.00029 1.91903 A24 1.90413 -0.00008 0.00000 -0.00039 -0.00035 1.90378 A25 1.98290 0.00012 0.00000 -0.00070 -0.00075 1.98215 A26 1.92494 -0.00019 0.00000 -0.00325 -0.00323 1.92172 A27 1.87258 -0.00009 0.00000 0.00238 0.00240 1.87498 A28 1.91837 0.00011 0.00000 0.00066 0.00065 1.91901 A29 1.90411 -0.00012 0.00000 -0.00056 -0.00052 1.90359 A30 1.85596 0.00017 0.00000 0.00170 0.00169 1.85765 A31 1.54977 0.00002 0.00000 -0.00198 -0.00192 1.54785 A32 1.87597 0.00029 0.00000 0.00204 0.00192 1.87789 A33 1.75834 -0.00019 0.00000 -0.01301 -0.01294 1.74540 A34 2.20113 0.00001 0.00000 0.00095 0.00094 2.20208 A35 2.09776 0.00015 0.00000 0.00490 0.00484 2.10260 A36 1.86665 -0.00021 0.00000 0.00051 0.00050 1.86715 A37 1.88004 -0.00054 0.00000 -0.00281 -0.00290 1.87714 A38 1.53184 0.00057 0.00000 0.01521 0.01528 1.54713 A39 1.74162 0.00001 0.00000 0.00304 0.00308 1.74469 A40 2.20747 -0.00019 0.00000 -0.00547 -0.00550 2.20196 A41 1.86786 0.00025 0.00000 -0.00031 -0.00031 1.86755 A42 2.10570 -0.00011 0.00000 -0.00217 -0.00228 2.10342 A43 1.90328 -0.00023 0.00000 -0.00050 -0.00050 1.90279 A44 2.35232 0.00007 0.00000 -0.00025 -0.00025 2.35206 A45 2.02756 0.00016 0.00000 0.00074 0.00074 2.02829 A46 1.90264 0.00009 0.00000 0.00028 0.00028 1.90292 A47 2.35129 -0.00012 0.00000 0.00046 0.00045 2.35174 A48 2.02920 0.00003 0.00000 -0.00072 -0.00072 2.02848 A49 1.88427 0.00010 0.00000 0.00004 0.00004 1.88431 D1 -0.58543 0.00002 0.00000 -0.00255 -0.00254 -0.58796 D2 2.93485 0.00029 0.00000 0.01831 0.01830 2.95315 D3 1.13959 0.00013 0.00000 0.01039 0.01035 1.14993 D4 2.72973 -0.00012 0.00000 -0.00647 -0.00645 2.72327 D5 -0.03318 0.00015 0.00000 0.01439 0.01438 -0.01880 D6 -1.82844 0.00000 0.00000 0.00646 0.00643 -1.82201 D7 -0.00090 0.00004 0.00000 0.00045 0.00044 -0.00046 D8 -2.97152 -0.00002 0.00000 -0.00141 -0.00141 -2.97294 D9 2.96786 0.00018 0.00000 0.00434 0.00432 2.97218 D10 -0.00276 0.00012 0.00000 0.00247 0.00247 -0.00030 D11 2.70457 0.00010 0.00000 0.01700 0.01698 2.72155 D12 -1.56162 0.00010 0.00000 0.01629 0.01628 -1.54534 D13 0.54678 0.00001 0.00000 0.01488 0.01488 0.56166 D14 -0.80197 -0.00017 0.00000 -0.00343 -0.00343 -0.80540 D15 1.21502 -0.00017 0.00000 -0.00413 -0.00412 1.21090 D16 -2.95976 -0.00025 0.00000 -0.00555 -0.00552 -2.96529 D17 0.95643 -0.00011 0.00000 0.00857 0.00860 0.96503 D18 2.97342 -0.00011 0.00000 0.00787 0.00791 2.98132 D19 -1.20137 -0.00019 0.00000 0.00646 0.00651 -1.19486 D20 -0.98544 0.00001 0.00000 -0.01815 -0.01815 -1.00359 D21 3.06817 0.00011 0.00000 -0.01744 -0.01743 3.05073 D22 0.96108 0.00012 0.00000 -0.01811 -0.01813 0.94295 D23 1.12653 -0.00016 0.00000 -0.01918 -0.01919 1.10735 D24 -1.10304 -0.00006 0.00000 -0.01847 -0.01848 -1.12152 D25 3.07306 -0.00005 0.00000 -0.01915 -0.01918 3.05388 D26 -3.10898 -0.00007 0.00000 -0.01730 -0.01728 -3.12627 D27 0.94463 0.00003 0.00000 -0.01659 -0.01657 0.92806 D28 -1.16246 0.00005 0.00000 -0.01727 -0.01727 -1.17973 D29 0.59769 -0.00005 0.00000 -0.00835 -0.00838 0.58932 D30 -2.71542 -0.00001 0.00000 -0.00664 -0.00668 -2.72210 D31 -2.96552 0.00001 0.00000 0.01148 0.01150 -2.95402 D32 0.00455 0.00005 0.00000 0.01319 0.01320 0.01775 D33 -1.16141 0.00013 0.00000 0.01115 0.01118 -1.15023 D34 1.80866 0.00017 0.00000 0.01286 0.01288 1.82154 D35 -0.58510 0.00012 0.00000 0.02063 0.02064 -0.56446 D36 -2.74782 0.00003 0.00000 0.02280 0.02283 -2.72499 D37 1.52094 -0.00001 0.00000 0.02115 0.02117 1.54211 D38 2.96370 0.00001 0.00000 0.00066 0.00064 2.96434 D39 0.80098 -0.00008 0.00000 0.00283 0.00284 0.80382 D40 -1.21345 -0.00013 0.00000 0.00118 0.00118 -1.21227 D41 1.18133 0.00021 0.00000 0.01196 0.01187 1.19320 D42 -0.98139 0.00012 0.00000 0.01412 0.01407 -0.96732 D43 -2.99582 0.00007 0.00000 0.01247 0.01241 -2.98341 D44 -3.02939 -0.00014 0.00000 -0.01933 -0.01935 -3.04875 D45 1.02507 -0.00021 0.00000 -0.02003 -0.02005 1.00502 D46 -0.92573 0.00000 0.00000 -0.01587 -0.01587 -0.94160 D47 1.14548 -0.00025 0.00000 -0.02157 -0.02159 1.12389 D48 -1.08325 -0.00033 0.00000 -0.02227 -0.02228 -1.10553 D49 -3.03404 -0.00012 0.00000 -0.01811 -0.01811 -3.05214 D50 -0.90880 0.00000 0.00000 -0.01647 -0.01651 -0.92531 D51 -3.13753 -0.00008 0.00000 -0.01717 -0.01720 3.12846 D52 1.19487 0.00013 0.00000 -0.01301 -0.01303 1.18184 D53 0.02485 -0.00019 0.00000 -0.02320 -0.02321 0.00164 D54 2.19113 -0.00027 0.00000 -0.02748 -0.02750 2.16364 D55 -2.06335 -0.00007 0.00000 -0.02538 -0.02540 -2.08875 D56 -2.13290 -0.00025 0.00000 -0.02661 -0.02660 -2.15950 D57 0.03338 -0.00033 0.00000 -0.03089 -0.03089 0.00250 D58 2.06208 -0.00013 0.00000 -0.02879 -0.02879 2.03330 D59 2.11853 -0.00015 0.00000 -0.02581 -0.02580 2.09273 D60 -1.99837 -0.00023 0.00000 -0.03008 -0.03009 -2.02846 D61 0.03033 -0.00003 0.00000 -0.02799 -0.02799 0.00234 D62 -0.02164 0.00023 0.00000 0.02097 0.02095 -0.00070 D63 1.73561 0.00046 0.00000 0.03634 0.03629 1.77190 D64 -1.88086 0.00033 0.00000 0.01883 0.01881 -1.86205 D65 -1.79641 -0.00003 0.00000 0.02149 0.02149 -1.77491 D66 -0.03915 0.00020 0.00000 0.03686 0.03684 -0.00232 D67 2.62756 0.00007 0.00000 0.01935 0.01936 2.64692 D68 1.85423 0.00005 0.00000 0.00735 0.00735 1.86159 D69 -2.67169 0.00028 0.00000 0.02272 0.02269 -2.64900 D70 -0.00498 0.00016 0.00000 0.00521 0.00521 0.00023 D71 1.95594 0.00005 0.00000 -0.00743 -0.00750 1.94844 D72 -1.19801 0.00012 0.00000 -0.00533 -0.00538 -1.20340 D73 -2.67069 0.00000 0.00000 -0.01640 -0.01644 -2.68713 D74 0.45855 0.00006 0.00000 -0.01430 -0.01433 0.44422 D75 -0.00201 -0.00012 0.00000 -0.00455 -0.00453 -0.00655 D76 3.12722 -0.00006 0.00000 -0.00245 -0.00242 3.12481 D77 -1.94560 0.00036 0.00000 -0.00233 -0.00226 -1.94786 D78 1.20440 0.00040 0.00000 -0.00011 -0.00005 1.20436 D79 0.01044 -0.00014 0.00000 -0.00428 -0.00429 0.00615 D80 -3.12274 -0.00010 0.00000 -0.00205 -0.00208 -3.12482 D81 2.71048 -0.00030 0.00000 -0.02168 -0.02168 2.68880 D82 -0.42270 -0.00025 0.00000 -0.01946 -0.01947 -0.44217 D83 -0.01168 0.00007 0.00000 0.00140 0.00143 -0.01025 D84 3.12326 0.00003 0.00000 -0.00036 -0.00032 3.12294 D85 0.00856 0.00003 0.00000 0.00186 0.00184 0.01040 D86 -3.12324 -0.00002 0.00000 0.00019 0.00015 -3.12309 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.050555 0.001800 NO RMS Displacement 0.013087 0.001200 NO Predicted change in Energy=-8.811308D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943657 0.697666 1.428913 2 6 0 1.343323 1.357131 0.268618 3 6 0 1.342895 -1.357095 0.266422 4 6 0 0.943660 -0.699629 1.428022 5 1 0 0.487746 1.252952 2.262687 6 1 0 0.488044 -1.256084 2.261139 7 6 0 2.399532 0.762273 -0.598585 8 1 0 2.297073 1.145393 -1.648614 9 1 0 3.394302 1.130626 -0.220631 10 6 0 2.400023 -0.760627 -0.598789 11 1 0 2.300436 -1.143505 -1.649146 12 1 0 3.394263 -1.128253 -0.218561 13 1 0 1.188278 -2.444098 0.167816 14 1 0 1.187560 2.444185 0.172044 15 6 0 -0.302485 -0.704093 -0.973594 16 1 0 0.075324 -1.349114 -1.770870 17 6 0 -0.302685 0.704493 -0.973710 18 1 0 0.076824 1.349404 -1.770294 19 6 0 -1.450424 1.139902 -0.130416 20 6 0 -1.450595 -1.139177 -0.130279 21 8 0 -2.113153 0.000374 0.366944 22 8 0 -1.917358 -2.219133 0.194684 23 8 0 -1.917338 2.219831 0.194440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393166 0.000000 3 C 2.394331 2.714227 0.000000 4 C 1.397296 2.394620 1.393185 0.000000 5 H 1.100625 2.172366 3.395394 2.171887 0.000000 6 H 2.171940 3.395664 2.172526 1.100597 2.509036 7 C 2.496897 1.490462 2.521199 2.892033 3.475999 8 H 3.391662 2.151802 3.292456 3.834256 4.310860 9 H 2.985651 2.120657 3.261020 3.474699 3.824905 10 C 2.891228 2.520696 1.490598 2.496532 3.987399 11 H 3.834737 3.293488 2.152186 3.392171 4.932675 12 H 3.471832 3.258962 2.120303 2.983354 4.502728 13 H 3.394243 3.805725 1.102363 2.165901 4.306670 14 H 2.165534 1.102395 3.805623 3.394191 2.505906 15 C 3.047924 2.915548 2.161325 2.705671 3.863678 16 H 3.896398 3.618161 2.399449 3.377683 4.817719 17 C 2.706660 2.163020 2.914791 3.048483 3.376367 18 H 3.378030 2.400259 3.616115 3.896045 4.055009 19 C 2.891142 2.830448 3.767640 3.397682 3.081595 20 C 3.396692 3.767844 2.829920 2.890322 3.899453 21 O 3.310300 3.714523 3.714445 3.310589 3.453617 22 O 4.268073 4.840162 3.373056 3.466330 4.702822 23 O 3.467881 3.373672 4.840320 4.269693 3.316162 6 7 8 9 10 6 H 0.000000 7 C 3.988180 0.000000 8 H 4.932124 1.122426 0.000000 9 H 4.505764 1.126100 1.800907 0.000000 10 C 3.475677 1.522900 2.178450 2.169892 0.000000 11 H 4.311353 2.178414 2.288901 2.899805 1.122392 12 H 3.822481 2.169792 2.901438 2.258880 1.126159 13 H 2.506732 3.512168 4.172923 4.218541 2.211353 14 H 4.306464 2.211690 2.496533 2.597950 3.512132 15 C 3.375371 3.097056 3.260974 4.195162 2.728960 16 H 4.054144 3.351738 3.342705 4.423569 2.669141 17 C 3.864370 2.728743 2.721880 3.796898 3.097059 18 H 4.817688 2.666945 2.232920 3.668103 3.349912 19 C 3.901018 3.896659 4.043351 4.845575 4.319413 20 C 3.080725 4.319526 4.644310 5.351000 3.897443 21 O 3.454401 4.677293 4.982333 5.652856 4.677662 22 O 3.314160 5.305997 5.699054 6.293418 4.625648 23 O 4.705220 4.624795 4.723613 5.438030 5.305841 11 12 13 14 15 11 H 0.000000 12 H 1.800906 0.000000 13 H 2.495954 2.597519 0.000000 14 H 4.174535 4.217158 4.888285 0.000000 15 C 2.724821 3.796831 2.559845 3.666657 0.000000 16 H 2.237904 3.670667 2.489208 4.404667 1.092904 17 C 3.263059 4.194834 3.666016 2.561271 1.408586 18 H 3.342712 4.421771 4.402528 2.490975 2.235052 19 C 4.646444 5.350073 4.460577 2.958309 2.330028 20 C 4.046877 4.845674 2.958941 4.460016 1.489509 21 O 4.985263 5.652278 4.112729 4.111557 2.360474 22 O 4.727205 5.438208 3.113889 5.602461 2.503605 23 O 5.700917 6.292323 5.603373 3.113073 3.538557 16 17 18 19 20 16 H 0.000000 17 C 2.235096 0.000000 18 H 2.698518 1.092925 0.000000 19 C 3.348760 1.489305 2.250684 0.000000 20 C 2.250343 2.329848 3.348984 2.279079 0.000000 21 O 3.343770 2.360281 3.344199 1.408936 1.408826 22 O 2.931061 3.538347 4.535676 3.406880 1.220563 23 O 4.535472 2.503582 2.931638 1.220568 3.406791 21 22 23 21 O 0.000000 22 O 2.234776 0.000000 23 O 2.234746 4.438964 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 -0.844840 -0.697415 1.436102 2 6 0 -1.303127 -1.356976 0.297742 3 6 0 -1.302872 1.357250 0.295321 4 6 0 -0.844920 0.699880 1.435105 5 1 0 -0.347001 -1.252628 2.245590 6 1 0 -0.347433 1.256408 2.243868 7 6 0 -2.402189 -0.762205 -0.514529 8 1 0 -2.353388 -1.145403 -1.568388 9 1 0 -3.376388 -1.130546 -0.086322 10 6 0 -2.402723 0.760696 -0.514824 11 1 0 -2.356825 1.143495 -1.568921 12 1 0 -3.376293 1.128333 -0.084428 13 1 0 -1.153507 2.444248 0.188878 14 1 0 -1.152466 -2.444035 0.193434 15 6 0 0.277162 0.704182 -1.026920 16 1 0 -0.140817 1.349135 -1.803946 17 6 0 0.277388 -0.704404 -1.026938 18 1 0 -0.142226 -1.349383 -1.803089 19 6 0 1.466638 -1.139727 -0.243225 20 6 0 1.466765 1.139352 -0.243269 21 8 0 2.153837 -0.000148 0.219614 22 8 0 1.949465 2.219342 0.057392 23 8 0 1.949531 -2.219622 0.057486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579726 0.8582403 0.6510295 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6356137444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003013 0.000136 -0.001594 Ang= -0.39 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=1.06D-04 Max=7.21D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.43D-05 Max=4.73D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.41D-06 Max=1.15D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.69D-06 Max=1.71D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.31D-07 Max=2.22D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.83D-08 Max=4.38D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.17D-09 Max=7.71D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.67D-09 Max=1.29D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Minimum is close to point 2 DX= 7.16D-06 DF= -1.31D-15 DXR= 7.16D-06 DFR= 5.10D-11 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.02D-07 Max=8.11D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.58D-08 Max=3.77D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.47D-09 Max=7.07D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.07D-09 Max=1.08D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.56D-10 Max=3.61D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.97D-11 Max=7.81D-10 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.48D-11 Max=2.02D-10 NDo= 1 Linear equations converged to 2.772D-11 2.772D-10 after 6 iterations. SCF Done: E(RAM1) = -0.515040149082E-01 a.u. after 4 cycles Convg = 0.8652D-08 22 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031890 -0.000129533 -0.000023806 2 6 -0.000141431 0.000018206 0.000040135 3 6 0.000021153 -0.000003058 -0.000065236 4 6 -0.000020804 0.000193285 -0.000028324 5 1 0.000008184 -0.000003981 0.000005657 6 1 -0.000004162 -0.000003866 0.000004023 7 6 -0.000062128 0.000008858 -0.000008808 8 1 -0.000007364 0.000000102 -0.000004051 9 1 0.000002875 0.000010681 0.000006795 10 6 0.000019003 -0.000062888 0.000000454 11 1 -0.000063767 -0.000000679 0.000002722 12 1 0.000003396 -0.000006099 -0.000019809 13 1 -0.000023833 -0.000004830 0.000016083 14 1 0.000022257 -0.000017944 -0.000030032 15 6 -0.000112957 -0.000010687 0.000137111 16 1 0.000074414 0.000029409 -0.000018430 17 6 0.000082965 0.000034859 0.000153813 18 1 -0.000009700 -0.000023559 0.000014103 19 6 0.000068507 0.000005155 -0.000110198 20 6 0.000128475 -0.000036875 -0.000082852 21 8 -0.000033580 0.000007868 -0.000024071 22 8 -0.000005785 -0.000024450 0.000016767 23 8 0.000022392 0.000020024 0.000017955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193285 RMS 0.000055944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129819 RMS 0.000028386 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06173 0.00166 0.00391 0.00854 0.01018 Eigenvalues --- 0.01169 0.01327 0.01424 0.01771 0.01827 Eigenvalues --- 0.02193 0.02488 0.02771 0.02985 0.03258 Eigenvalues --- 0.03348 0.03697 0.03910 0.03931 0.04087 Eigenvalues --- 0.04158 0.04416 0.04519 0.04783 0.05686 Eigenvalues --- 0.06534 0.07055 0.07439 0.07997 0.08187 Eigenvalues --- 0.08934 0.09951 0.10181 0.10574 0.12234 Eigenvalues --- 0.13670 0.15078 0.16587 0.17784 0.28156 Eigenvalues --- 0.31870 0.31904 0.32368 0.32419 0.32859 Eigenvalues --- 0.32963 0.33112 0.34075 0.36309 0.36726 Eigenvalues --- 0.38085 0.39884 0.41315 0.42272 0.43771 Eigenvalues --- 0.46507 0.51418 0.53088 0.57399 0.68601 Eigenvalues --- 0.78235 1.19628 1.20984 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D13 D4 1 -0.60979 -0.54669 -0.13317 0.12998 -0.12829 D67 D29 D69 D30 D35 1 -0.12675 0.12591 0.12336 0.12285 -0.11977 RFO step: Lambda0=2.482413085D-07 Lambda=-2.52781395D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00197105 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63270 -0.00002 0.00000 -0.00048 -0.00048 2.63222 R2 2.64051 -0.00010 0.00000 -0.00002 -0.00002 2.64049 R3 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R4 2.81656 -0.00002 0.00000 0.00020 0.00020 2.81677 R5 2.08323 -0.00002 0.00000 -0.00010 -0.00010 2.08313 R6 4.08752 -0.00013 0.00000 -0.00112 -0.00112 4.08640 R7 2.63274 0.00004 0.00000 -0.00042 -0.00042 2.63232 R8 2.81682 -0.00007 0.00000 -0.00013 -0.00013 2.81669 R9 2.08316 0.00001 0.00000 0.00002 0.00002 2.08318 R10 4.08431 -0.00011 0.00000 0.00256 0.00256 4.08688 R11 2.07983 0.00001 0.00000 0.00008 0.00008 2.07990 R12 2.12108 0.00000 0.00000 -0.00001 -0.00001 2.12107 R13 2.12802 0.00001 0.00000 0.00004 0.00004 2.12806 R14 2.87786 0.00001 0.00000 0.00025 0.00025 2.87811 R15 2.12101 0.00000 0.00000 0.00009 0.00009 2.12111 R16 2.12813 0.00000 0.00000 -0.00012 -0.00012 2.12801 R17 2.06529 0.00002 0.00000 0.00010 0.00010 2.06539 R18 2.66184 -0.00001 0.00000 -0.00036 -0.00036 2.66148 R19 2.81476 -0.00011 0.00000 -0.00047 -0.00047 2.81430 R20 2.06533 -0.00003 0.00000 0.00000 0.00000 2.06533 R21 2.81438 -0.00012 0.00000 -0.00002 -0.00002 2.81436 R22 2.66250 0.00002 0.00000 0.00010 0.00010 2.66260 R23 2.30654 0.00001 0.00000 -0.00001 -0.00001 2.30653 R24 2.66229 0.00003 0.00000 0.00038 0.00038 2.66267 R25 2.30653 0.00003 0.00000 -0.00001 -0.00001 2.30652 A1 2.06329 0.00000 0.00000 -0.00008 -0.00008 2.06321 A2 2.10707 0.00001 0.00000 0.00018 0.00018 2.10725 A3 2.10018 0.00000 0.00000 -0.00011 -0.00011 2.10007 A4 2.09319 0.00000 0.00000 -0.00015 -0.00015 2.09304 A5 2.09347 0.00003 0.00000 0.00076 0.00076 2.09423 A6 1.68828 0.00004 0.00000 0.00046 0.00046 1.68874 A7 2.02942 -0.00002 0.00000 -0.00058 -0.00058 2.02884 A8 1.65556 -0.00007 0.00000 -0.00066 -0.00067 1.65490 A9 1.71094 0.00001 0.00000 0.00006 0.00006 1.71101 A10 2.09249 0.00001 0.00000 0.00081 0.00081 2.09330 A11 2.09408 0.00001 0.00000 -0.00035 -0.00035 2.09373 A12 1.68869 0.00002 0.00000 0.00021 0.00021 1.68891 A13 2.02877 -0.00001 0.00000 0.00037 0.00037 2.02914 A14 1.65688 -0.00004 0.00000 -0.00258 -0.00258 1.65431 A15 1.71108 0.00000 0.00000 0.00021 0.00021 1.71129 A16 2.06286 0.00002 0.00000 0.00057 0.00057 2.06343 A17 2.10031 -0.00001 0.00000 -0.00034 -0.00034 2.09996 A18 2.10734 -0.00001 0.00000 -0.00019 -0.00018 2.10716 A19 1.92132 -0.00002 0.00000 -0.00007 -0.00007 1.92125 A20 1.87567 0.00000 0.00000 -0.00029 -0.00029 1.87538 A21 1.98168 0.00002 0.00000 0.00041 0.00041 1.98209 A22 1.85769 0.00000 0.00000 0.00014 0.00014 1.85783 A23 1.91903 0.00000 0.00000 -0.00014 -0.00014 1.91889 A24 1.90378 -0.00001 0.00000 -0.00008 -0.00008 1.90370 A25 1.98215 -0.00003 0.00000 -0.00025 -0.00025 1.98189 A26 1.92172 -0.00003 0.00000 -0.00062 -0.00062 1.92110 A27 1.87498 0.00002 0.00000 0.00067 0.00067 1.87565 A28 1.91901 0.00003 0.00000 -0.00019 -0.00019 1.91882 A29 1.90359 0.00000 0.00000 0.00029 0.00029 1.90388 A30 1.85765 0.00001 0.00000 0.00016 0.00016 1.85781 A31 1.54785 -0.00002 0.00000 -0.00172 -0.00172 1.54613 A32 1.87789 -0.00001 0.00000 -0.00053 -0.00053 1.87735 A33 1.74540 0.00001 0.00000 0.00115 0.00115 1.74654 A34 2.20208 -0.00001 0.00000 -0.00055 -0.00055 2.20152 A35 2.10260 0.00000 0.00000 0.00082 0.00083 2.10342 A36 1.86715 0.00002 0.00000 0.00042 0.00042 1.86757 A37 1.87714 0.00001 0.00000 0.00069 0.00069 1.87783 A38 1.54713 -0.00001 0.00000 -0.00130 -0.00130 1.54582 A39 1.74469 0.00000 0.00000 0.00181 0.00181 1.74651 A40 2.20196 0.00000 0.00000 -0.00022 -0.00022 2.20175 A41 1.86755 0.00001 0.00000 -0.00006 -0.00006 1.86749 A42 2.10342 -0.00002 0.00000 -0.00020 -0.00020 2.10322 A43 1.90279 -0.00001 0.00000 -0.00011 -0.00011 1.90268 A44 2.35206 -0.00001 0.00000 -0.00004 -0.00004 2.35202 A45 2.02829 0.00002 0.00000 0.00016 0.00016 2.02845 A46 1.90292 -0.00002 0.00000 -0.00029 -0.00029 1.90263 A47 2.35174 0.00001 0.00000 0.00038 0.00038 2.35212 A48 2.02848 0.00001 0.00000 -0.00009 -0.00009 2.02839 A49 1.88431 -0.00001 0.00000 0.00005 0.00005 1.88436 D1 -0.58796 0.00002 0.00000 0.00037 0.00037 -0.58759 D2 2.95315 0.00000 0.00000 0.00040 0.00040 2.95354 D3 1.14993 -0.00004 0.00000 -0.00016 -0.00016 1.14977 D4 2.72327 0.00002 0.00000 0.00046 0.00046 2.72373 D5 -0.01880 0.00001 0.00000 0.00048 0.00048 -0.01832 D6 -1.82201 -0.00003 0.00000 -0.00007 -0.00007 -1.82209 D7 -0.00046 0.00001 0.00000 0.00036 0.00036 -0.00010 D8 -2.97294 0.00001 0.00000 0.00012 0.00012 -2.97281 D9 2.97218 0.00001 0.00000 0.00030 0.00030 2.97249 D10 -0.00030 0.00001 0.00000 0.00007 0.00007 -0.00023 D11 2.72155 -0.00001 0.00000 0.00110 0.00110 2.72265 D12 -1.54534 -0.00001 0.00000 0.00107 0.00107 -1.54427 D13 0.56166 -0.00002 0.00000 0.00103 0.00103 0.56269 D14 -0.80540 0.00001 0.00000 0.00137 0.00137 -0.80402 D15 1.21090 0.00001 0.00000 0.00134 0.00134 1.21224 D16 -2.96529 0.00000 0.00000 0.00130 0.00130 -2.96398 D17 0.96503 -0.00002 0.00000 0.00099 0.00099 0.96601 D18 2.98132 -0.00002 0.00000 0.00096 0.00096 2.98228 D19 -1.19486 -0.00003 0.00000 0.00092 0.00092 -1.19394 D20 -1.00359 0.00002 0.00000 -0.00065 -0.00065 -1.00424 D21 3.05073 0.00002 0.00000 -0.00007 -0.00007 3.05066 D22 0.94295 0.00004 0.00000 0.00024 0.00024 0.94318 D23 1.10735 0.00002 0.00000 -0.00085 -0.00085 1.10649 D24 -1.12152 0.00002 0.00000 -0.00027 -0.00027 -1.12179 D25 3.05388 0.00004 0.00000 0.00004 0.00004 3.05392 D26 -3.12627 -0.00001 0.00000 -0.00157 -0.00157 -3.12783 D27 0.92806 -0.00001 0.00000 -0.00098 -0.00099 0.92707 D28 -1.17973 0.00001 0.00000 -0.00068 -0.00067 -1.18041 D29 0.58932 -0.00002 0.00000 -0.00208 -0.00208 0.58723 D30 -2.72210 -0.00002 0.00000 -0.00186 -0.00186 -2.72396 D31 -2.95402 0.00000 0.00000 0.00035 0.00035 -2.95367 D32 0.01775 0.00001 0.00000 0.00057 0.00057 0.01832 D33 -1.15023 0.00002 0.00000 0.00064 0.00064 -1.14960 D34 1.82154 0.00002 0.00000 0.00086 0.00086 1.82240 D35 -0.56446 0.00003 0.00000 0.00348 0.00348 -0.56099 D36 -2.72499 0.00003 0.00000 0.00439 0.00439 -2.72060 D37 1.54211 0.00002 0.00000 0.00415 0.00415 1.54626 D38 2.96434 0.00000 0.00000 0.00130 0.00130 2.96564 D39 0.80382 0.00000 0.00000 0.00221 0.00221 0.80603 D40 -1.21227 0.00000 0.00000 0.00197 0.00197 -1.21029 D41 1.19320 0.00002 0.00000 0.00234 0.00233 1.19554 D42 -0.96732 0.00002 0.00000 0.00325 0.00325 -0.96407 D43 -2.98341 0.00002 0.00000 0.00301 0.00301 -2.98040 D44 -3.04875 -0.00004 0.00000 -0.00291 -0.00291 -3.05166 D45 1.00502 -0.00003 0.00000 -0.00155 -0.00155 1.00347 D46 -0.94160 -0.00005 0.00000 -0.00231 -0.00231 -0.94391 D47 1.12389 -0.00005 0.00000 -0.00329 -0.00329 1.12060 D48 -1.10553 -0.00003 0.00000 -0.00193 -0.00193 -1.10745 D49 -3.05214 -0.00005 0.00000 -0.00269 -0.00269 -3.05483 D50 -0.92531 -0.00003 0.00000 -0.00318 -0.00318 -0.92849 D51 3.12846 -0.00001 0.00000 -0.00182 -0.00182 3.12664 D52 1.18184 -0.00004 0.00000 -0.00258 -0.00258 1.17926 D53 0.00164 0.00000 0.00000 -0.00272 -0.00272 -0.00108 D54 2.16364 -0.00003 0.00000 -0.00387 -0.00387 2.15977 D55 -2.08875 0.00000 0.00000 -0.00361 -0.00361 -2.09236 D56 -2.15950 0.00001 0.00000 -0.00282 -0.00282 -2.16232 D57 0.00250 -0.00002 0.00000 -0.00397 -0.00397 -0.00147 D58 2.03330 0.00000 0.00000 -0.00372 -0.00371 2.02958 D59 2.09273 0.00001 0.00000 -0.00287 -0.00287 2.08986 D60 -2.02846 -0.00002 0.00000 -0.00401 -0.00402 -2.03248 D61 0.00234 0.00000 0.00000 -0.00376 -0.00376 -0.00142 D62 -0.00070 -0.00002 0.00000 0.00105 0.00105 0.00035 D63 1.77190 -0.00001 0.00000 -0.00022 -0.00022 1.77168 D64 -1.86205 -0.00002 0.00000 -0.00126 -0.00126 -1.86331 D65 -1.77491 0.00002 0.00000 0.00402 0.00402 -1.77089 D66 -0.00232 0.00002 0.00000 0.00276 0.00276 0.00044 D67 2.64692 0.00001 0.00000 0.00172 0.00172 2.64864 D68 1.86159 0.00000 0.00000 0.00230 0.00230 1.86389 D69 -2.64900 0.00000 0.00000 0.00103 0.00103 -2.64797 D70 0.00023 -0.00001 0.00000 -0.00001 -0.00001 0.00023 D71 1.94844 0.00002 0.00000 0.00066 0.00066 1.94910 D72 -1.20340 0.00001 0.00000 0.00064 0.00064 -1.20275 D73 -2.68713 0.00000 0.00000 -0.00049 -0.00049 -2.68762 D74 0.44422 -0.00001 0.00000 -0.00051 -0.00051 0.44371 D75 -0.00655 0.00002 0.00000 0.00065 0.00065 -0.00589 D76 3.12481 0.00001 0.00000 0.00064 0.00064 3.12544 D77 -1.94786 -0.00001 0.00000 -0.00210 -0.00210 -1.94996 D78 1.20436 -0.00002 0.00000 -0.00261 -0.00261 1.20174 D79 0.00615 0.00000 0.00000 -0.00064 -0.00064 0.00551 D80 -3.12482 0.00000 0.00000 -0.00115 -0.00115 -3.12597 D81 2.68880 0.00000 0.00000 -0.00162 -0.00162 2.68719 D82 -0.44217 -0.00001 0.00000 -0.00213 -0.00213 -0.44429 D83 -0.01025 0.00001 0.00000 0.00105 0.00105 -0.00920 D84 3.12294 0.00001 0.00000 0.00145 0.00145 3.12439 D85 0.01040 -0.00001 0.00000 -0.00106 -0.00106 0.00934 D86 -3.12309 -0.00001 0.00000 -0.00105 -0.00105 -3.12413 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.010946 0.001800 NO RMS Displacement 0.001972 0.001200 NO Predicted change in Energy=-1.139802D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944756 0.698663 1.429828 2 6 0 1.343583 1.357527 0.269210 3 6 0 1.343879 -1.357064 0.268575 4 6 0 0.944982 -0.698622 1.429475 5 1 0 0.489164 1.254090 2.263686 6 1 0 0.489730 -1.254523 2.263214 7 6 0 2.399122 0.761964 -0.598510 8 1 0 2.296680 1.145558 -1.648365 9 1 0 3.394182 1.129507 -0.220466 10 6 0 2.398797 -0.761068 -0.599532 11 1 0 2.294644 -1.143142 -1.649791 12 1 0 3.394151 -1.129718 -0.223430 13 1 0 1.188750 -2.444117 0.171224 14 1 0 1.188311 2.444507 0.171619 15 6 0 -0.301900 -0.703889 -0.973185 16 1 0 0.078999 -1.347946 -1.769840 17 6 0 -0.302052 0.704508 -0.972383 18 1 0 0.078286 1.349734 -1.768321 19 6 0 -1.451453 1.139314 -0.131061 20 6 0 -1.451341 -1.140009 -0.132660 21 8 0 -2.115570 -0.000704 0.363461 22 8 0 -1.918407 -2.220193 0.191098 23 8 0 -1.918391 2.219046 0.194389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392910 0.000000 3 C 2.394539 2.714591 0.000000 4 C 1.397285 2.394336 1.392965 0.000000 5 H 1.100629 2.172249 3.395457 2.171811 0.000000 6 H 2.171754 3.395279 2.172250 1.100638 2.508613 7 C 2.496666 1.490569 2.521042 2.891462 3.475959 8 H 3.391561 2.151841 3.293267 3.834212 4.310805 9 H 2.984758 2.120550 3.259745 3.473174 3.824352 10 C 2.891945 2.521237 1.490528 2.496867 3.988180 11 H 3.833861 3.292481 2.151708 3.391322 4.931712 12 H 3.475021 3.260969 2.120701 2.986028 4.506356 13 H 3.394213 3.806057 1.102373 2.165496 4.306339 14 H 2.165729 1.102343 3.805988 3.394211 2.506520 15 C 3.048897 2.915578 2.162682 2.706939 3.864816 16 H 3.895641 3.616142 2.398987 3.377449 4.817485 17 C 2.706508 2.162429 2.915329 3.048407 3.376420 18 H 3.376806 2.398451 3.616272 3.895230 4.054016 19 C 2.893504 2.831970 3.769017 3.399438 3.084474 20 C 3.400495 3.769720 2.832200 2.894383 3.903812 21 O 3.315396 3.717447 3.717056 3.315186 3.459769 22 O 4.272221 4.842185 3.375426 3.470987 4.707723 23 O 3.469220 3.374654 4.841123 4.270495 3.318050 6 7 8 9 10 6 H 0.000000 7 C 3.987664 0.000000 8 H 4.932130 1.122423 0.000000 9 H 4.504232 1.126122 1.801017 0.000000 10 C 3.476111 1.523032 2.178463 2.169967 0.000000 11 H 4.310653 2.178425 2.288701 2.901187 1.122441 12 H 3.825525 2.170076 2.900304 2.259227 1.126093 13 H 2.506030 3.512327 4.174228 4.217598 2.211545 14 H 4.306461 2.211360 2.495615 2.597850 3.512216 15 C 3.377004 3.095904 3.260205 4.193918 2.727022 16 H 4.054991 3.347641 3.339226 4.419137 2.663739 17 C 3.864429 2.727530 2.721192 3.795806 3.095401 18 H 4.817127 2.664622 2.230998 3.665995 3.347584 19 C 3.902717 3.897156 4.043606 4.846469 4.319182 20 C 3.085625 4.319790 4.644227 5.351403 3.896810 21 O 3.459583 4.678621 4.982902 5.654707 4.678142 22 O 3.320438 5.306391 5.699023 6.293923 4.625190 23 O 4.705823 4.625224 4.723870 5.438992 5.305610 11 12 13 14 15 11 H 0.000000 12 H 1.801000 0.000000 13 H 2.496324 2.597535 0.000000 14 H 4.172857 4.218635 4.888624 0.000000 15 C 2.718966 3.795294 2.561270 3.666566 0.000000 16 H 2.228327 3.664593 2.490154 4.402560 1.092955 17 C 3.258146 4.193713 3.666628 2.560766 1.408397 18 H 3.337771 4.419200 4.403211 2.488785 2.234759 19 C 4.642132 5.351347 4.461281 2.960320 2.329816 20 C 4.041547 4.846354 2.960257 4.461962 1.489262 21 O 4.980797 5.654745 4.114092 4.114789 2.360189 22 O 4.722151 5.439140 3.115279 5.604596 2.503563 23 O 5.696927 6.293799 5.603566 3.114956 3.538337 16 17 18 19 20 16 H 0.000000 17 C 2.234659 0.000000 18 H 2.697680 1.092927 0.000000 19 C 3.348782 1.489296 2.250555 0.000000 20 C 2.250675 2.329859 3.348726 2.279324 0.000000 21 O 3.343975 2.360223 3.343827 1.408987 1.409026 22 O 2.931846 3.538384 4.535469 3.407069 1.220559 23 O 4.535548 2.503546 2.931664 1.220561 3.407103 21 22 23 21 O 0.000000 22 O 2.234886 0.000000 23 O 2.234895 4.439240 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 -0.847819 -0.699465 1.436032 2 6 0 -1.304567 -1.357164 0.296290 3 6 0 -1.303564 1.357427 0.297914 4 6 0 -0.847378 0.697819 1.436845 5 1 0 -0.351329 -1.255805 2.245579 6 1 0 -0.350688 1.252807 2.247209 7 6 0 -2.401928 -0.760390 -0.517011 8 1 0 -2.352357 -1.143137 -1.570994 9 1 0 -3.376996 -1.127808 -0.089933 10 6 0 -2.400907 0.762642 -0.516789 11 1 0 -2.349272 1.145561 -1.570629 12 1 0 -3.376006 1.131419 -0.091028 13 1 0 -1.152970 2.444492 0.193817 14 1 0 -1.154909 -2.444130 0.190150 15 6 0 0.277670 0.704570 -1.025215 16 1 0 -0.142314 1.349474 -1.801271 17 6 0 0.277171 -0.703827 -1.025586 18 1 0 -0.142850 -1.348206 -1.802019 19 6 0 1.467033 -1.139864 -0.243215 20 6 0 1.467960 1.139460 -0.242923 21 8 0 2.155632 -0.000565 0.218384 22 8 0 1.951176 2.219158 0.057941 23 8 0 1.949149 -2.220082 0.057560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576951 0.8577353 0.6507532 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5934981643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000354 0.000261 0.000184 Ang= -0.05 deg. Keep J ints in memory in canonical form, NReq=916568. LinEq1: Iter= 0 NonCon= 1 RMS=9.30D-05 Max=5.67D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.84D-06 Max=9.08D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.16D-06 Max=3.54D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.02D-07 Max=9.60D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.60D-07 Max=1.75D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.76D-08 Max=2.41D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.21D-09 Max=6.26D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.27D-09 Max=1.46D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -2.32D-06 DF= -1.11D-16 DXR= 2.32D-06 DFR= 5.36D-12 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=5.64D-08 Max=6.01D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.82D-08 Max=2.55D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.13D-09 Max=3.63D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.89D-10 Max=7.46D-09 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.30D-10 Max=2.03D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.07D-11 Max=5.70D-10 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=8.98D-12 Max=1.22D-10 NDo= 1 Linear equations converged to 1.502D-11 1.502D-10 after 6 iterations. SCF Done: E(RAM1) = -0.515045188978E-01 a.u. after 3 cycles Convg = 0.3340D-08 16 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041262 0.000004240 0.000020858 2 6 0.000099768 0.000025290 -0.000038457 3 6 0.000038009 -0.000026410 0.000066567 4 6 -0.000008937 -0.000049008 0.000003452 5 1 0.000002833 0.000002307 0.000004635 6 1 0.000001728 -0.000004012 -0.000001589 7 6 0.000016289 -0.000037395 0.000021431 8 1 0.000012985 -0.000004220 -0.000000992 9 1 -0.000002913 0.000002459 -0.000008455 10 6 -0.000023803 0.000051896 0.000009155 11 1 0.000038836 -0.000002557 -0.000002820 12 1 -0.000001360 0.000005774 0.000003914 13 1 0.000002649 0.000004408 -0.000020728 14 1 -0.000009468 0.000016598 0.000022105 15 6 -0.000075376 0.000005771 -0.000044052 16 1 -0.000034911 -0.000014248 0.000015286 17 6 -0.000111915 0.000003626 -0.000032425 18 1 -0.000011423 0.000005079 -0.000014861 19 6 0.000036421 -0.000050882 0.000013169 20 6 0.000033275 0.000066543 0.000017785 21 8 0.000029769 -0.000007395 -0.000027557 22 8 0.000010925 0.000015220 -0.000002498 23 8 -0.000002120 -0.000013084 -0.000003922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111915 RMS 0.000031264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081865 RMS 0.000017225 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 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06209 0.00088 0.00364 0.00863 0.00994 Eigenvalues --- 0.01164 0.01333 0.01433 0.01806 0.02012 Eigenvalues --- 0.02194 0.02489 0.02774 0.03021 0.03262 Eigenvalues --- 0.03348 0.03723 0.03922 0.03978 0.04096 Eigenvalues --- 0.04164 0.04433 0.04579 0.04785 0.05769 Eigenvalues --- 0.06546 0.07147 0.07440 0.08016 0.08187 Eigenvalues --- 0.08938 0.09951 0.10213 0.10592 0.12237 Eigenvalues --- 0.13669 0.15079 0.16586 0.17786 0.28161 Eigenvalues --- 0.31870 0.31906 0.32368 0.32420 0.32861 Eigenvalues --- 0.32964 0.33118 0.34075 0.36309 0.36728 Eigenvalues --- 0.38091 0.39885 0.41334 0.42274 0.43766 Eigenvalues --- 0.46524 0.51420 0.53099 0.57391 0.68635 Eigenvalues --- 0.78239 1.19629 1.21001 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D29 D1 1 -0.59764 -0.55299 -0.13413 0.13086 -0.13065 D35 D30 D4 D13 D69 1 -0.13014 0.12917 -0.12852 0.12214 0.11999 RFO step: Lambda0=1.149993139D-07 Lambda=-6.67586734D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084263 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63222 0.00004 0.00000 0.00033 0.00033 2.63254 R2 2.64049 0.00002 0.00000 -0.00005 -0.00005 2.64043 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07988 R4 2.81677 0.00001 0.00000 -0.00007 -0.00007 2.81670 R5 2.08313 0.00002 0.00000 0.00006 0.00006 2.08318 R6 4.08640 0.00008 0.00000 -0.00034 -0.00034 4.08606 R7 2.63232 -0.00002 0.00000 0.00018 0.00018 2.63250 R8 2.81669 0.00003 0.00000 0.00000 0.00000 2.81669 R9 2.08318 0.00000 0.00000 -0.00002 -0.00002 2.08317 R10 4.08688 0.00007 0.00000 -0.00046 -0.00046 4.08641 R11 2.07990 0.00000 0.00000 -0.00002 -0.00002 2.07989 R12 2.12107 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12806 R14 2.87811 -0.00002 0.00000 -0.00015 -0.00015 2.87796 R15 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12109 R16 2.12801 0.00000 0.00000 0.00004 0.00004 2.12805 R17 2.06539 -0.00001 0.00000 -0.00006 -0.00006 2.06532 R18 2.66148 -0.00001 0.00000 0.00018 0.00018 2.66167 R19 2.81430 -0.00006 0.00000 -0.00001 -0.00001 2.81429 R20 2.06533 0.00001 0.00000 0.00001 0.00001 2.06534 R21 2.81436 -0.00005 0.00000 -0.00005 -0.00005 2.81431 R22 2.66260 -0.00003 0.00000 -0.00008 -0.00008 2.66252 R23 2.30653 -0.00001 0.00000 0.00001 0.00001 2.30654 R24 2.66267 -0.00004 0.00000 -0.00013 -0.00013 2.66254 R25 2.30652 -0.00002 0.00000 0.00001 0.00001 2.30653 A1 2.06321 0.00000 0.00000 0.00002 0.00002 2.06323 A2 2.10725 0.00000 0.00000 -0.00008 -0.00008 2.10717 A3 2.10007 0.00000 0.00000 0.00009 0.00009 2.10016 A4 2.09304 -0.00001 0.00000 -0.00012 -0.00012 2.09292 A5 2.09423 -0.00001 0.00000 -0.00033 -0.00033 2.09390 A6 1.68874 -0.00003 0.00000 -0.00015 -0.00015 1.68859 A7 2.02884 0.00002 0.00000 0.00025 0.00025 2.02909 A8 1.65490 0.00004 0.00000 0.00058 0.00058 1.65548 A9 1.71101 0.00000 0.00000 0.00011 0.00011 1.71112 A10 2.09330 0.00000 0.00000 -0.00022 -0.00022 2.09308 A11 2.09373 0.00000 0.00000 0.00016 0.00016 2.09389 A12 1.68891 -0.00002 0.00000 -0.00031 -0.00031 1.68860 A13 2.02914 0.00001 0.00000 -0.00008 -0.00008 2.02906 A14 1.65431 0.00003 0.00000 0.00081 0.00081 1.65511 A15 1.71129 0.00000 0.00000 -0.00013 -0.00013 1.71116 A16 2.06343 -0.00001 0.00000 -0.00017 -0.00017 2.06326 A17 2.09996 0.00001 0.00000 0.00018 0.00018 2.10014 A18 2.10716 0.00000 0.00000 0.00000 0.00000 2.10715 A19 1.92125 0.00001 0.00000 0.00010 0.00010 1.92134 A20 1.87538 0.00000 0.00000 0.00002 0.00002 1.87540 A21 1.98209 0.00000 0.00000 -0.00010 -0.00010 1.98199 A22 1.85783 -0.00001 0.00000 -0.00009 -0.00009 1.85773 A23 1.91889 -0.00001 0.00000 0.00001 0.00001 1.91890 A24 1.90370 0.00001 0.00000 0.00007 0.00007 1.90377 A25 1.98189 0.00001 0.00000 0.00010 0.00010 1.98199 A26 1.92110 0.00002 0.00000 0.00020 0.00020 1.92130 A27 1.87565 -0.00001 0.00000 -0.00016 -0.00016 1.87549 A28 1.91882 -0.00002 0.00000 0.00007 0.00007 1.91889 A29 1.90388 0.00000 0.00000 -0.00010 -0.00010 1.90378 A30 1.85781 -0.00001 0.00000 -0.00013 -0.00013 1.85768 A31 1.54613 0.00001 0.00000 0.00070 0.00070 1.54682 A32 1.87735 0.00001 0.00000 0.00017 0.00017 1.87752 A33 1.74654 -0.00003 0.00000 -0.00080 -0.00080 1.74574 A34 2.20152 0.00000 0.00000 0.00021 0.00021 2.20173 A35 2.10342 0.00000 0.00000 -0.00021 -0.00021 2.10321 A36 1.86757 0.00000 0.00000 -0.00010 -0.00010 1.86747 A37 1.87783 -0.00001 0.00000 -0.00020 -0.00020 1.87763 A38 1.54582 0.00002 0.00000 0.00095 0.00095 1.54678 A39 1.74651 -0.00001 0.00000 -0.00086 -0.00086 1.74565 A40 2.20175 0.00000 0.00000 -0.00002 -0.00003 2.20172 A41 1.86749 0.00000 0.00000 -0.00005 -0.00005 1.86744 A42 2.10322 0.00001 0.00000 0.00006 0.00006 2.10327 A43 1.90268 0.00000 0.00000 0.00007 0.00007 1.90275 A44 2.35202 0.00001 0.00000 -0.00002 -0.00002 2.35200 A45 2.02845 -0.00001 0.00000 -0.00006 -0.00006 2.02840 A46 1.90263 0.00001 0.00000 0.00010 0.00010 1.90273 A47 2.35212 -0.00001 0.00000 -0.00009 -0.00009 2.35202 A48 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02839 A49 1.88436 0.00000 0.00000 -0.00003 -0.00003 1.88433 D1 -0.58759 0.00000 0.00000 -0.00036 -0.00036 -0.58795 D2 2.95354 0.00000 0.00000 0.00016 0.00016 2.95371 D3 1.14977 0.00002 0.00000 0.00021 0.00021 1.14998 D4 2.72373 -0.00001 0.00000 -0.00056 -0.00056 2.72317 D5 -0.01832 -0.00001 0.00000 -0.00004 -0.00004 -0.01835 D6 -1.82209 0.00002 0.00000 0.00001 0.00001 -1.82207 D7 -0.00010 0.00000 0.00000 -0.00002 -0.00002 -0.00012 D8 -2.97281 0.00000 0.00000 -0.00006 -0.00006 -2.97287 D9 2.97249 0.00000 0.00000 0.00016 0.00016 2.97265 D10 -0.00023 0.00000 0.00000 0.00013 0.00013 -0.00010 D11 2.72265 0.00000 0.00000 0.00014 0.00014 2.72279 D12 -1.54427 0.00000 0.00000 0.00009 0.00009 -1.54418 D13 0.56269 0.00000 0.00000 0.00012 0.00012 0.56282 D14 -0.80402 -0.00001 0.00000 -0.00049 -0.00049 -0.80451 D15 1.21224 -0.00001 0.00000 -0.00054 -0.00054 1.21170 D16 -2.96398 -0.00001 0.00000 -0.00050 -0.00050 -2.96449 D17 0.96601 0.00001 0.00000 -0.00002 -0.00002 0.96600 D18 2.98228 0.00001 0.00000 -0.00007 -0.00007 2.98221 D19 -1.19394 0.00002 0.00000 -0.00003 -0.00003 -1.19397 D20 -1.00424 -0.00001 0.00000 0.00017 0.00017 -1.00407 D21 3.05066 -0.00001 0.00000 -0.00012 -0.00012 3.05054 D22 0.94318 -0.00002 0.00000 -0.00029 -0.00029 0.94289 D23 1.10649 -0.00002 0.00000 0.00014 0.00014 1.10663 D24 -1.12179 -0.00002 0.00000 -0.00015 -0.00015 -1.12194 D25 3.05392 -0.00003 0.00000 -0.00033 -0.00033 3.05359 D26 -3.12783 0.00001 0.00000 0.00053 0.00053 -3.12731 D27 0.92707 0.00001 0.00000 0.00023 0.00023 0.92731 D28 -1.18041 0.00000 0.00000 0.00006 0.00006 -1.18034 D29 0.58723 0.00000 0.00000 0.00054 0.00054 0.58777 D30 -2.72396 0.00001 0.00000 0.00060 0.00060 -2.72336 D31 -2.95367 0.00000 0.00000 0.00013 0.00013 -2.95354 D32 0.01832 0.00000 0.00000 0.00019 0.00019 0.01851 D33 -1.14960 -0.00002 0.00000 -0.00017 -0.00017 -1.14977 D34 1.82240 -0.00001 0.00000 -0.00012 -0.00012 1.82228 D35 -0.56099 -0.00001 0.00000 -0.00078 -0.00078 -0.56177 D36 -2.72060 -0.00001 0.00000 -0.00110 -0.00110 -2.72169 D37 1.54626 -0.00001 0.00000 -0.00095 -0.00095 1.54531 D38 2.96564 0.00000 0.00000 -0.00044 -0.00044 2.96520 D39 0.80603 -0.00001 0.00000 -0.00075 -0.00075 0.80528 D40 -1.21029 0.00000 0.00000 -0.00061 -0.00061 -1.21091 D41 1.19554 -0.00002 0.00000 -0.00070 -0.00070 1.19484 D42 -0.96407 -0.00002 0.00000 -0.00101 -0.00101 -0.96508 D43 -2.98040 -0.00001 0.00000 -0.00087 -0.00087 -2.98127 D44 -3.05166 0.00003 0.00000 0.00109 0.00109 -3.05057 D45 1.00347 0.00002 0.00000 0.00056 0.00056 1.00403 D46 -0.94391 0.00003 0.00000 0.00094 0.00094 -0.94297 D47 1.12060 0.00003 0.00000 0.00121 0.00121 1.12181 D48 -1.10745 0.00002 0.00000 0.00068 0.00068 -1.10677 D49 -3.05483 0.00003 0.00000 0.00106 0.00106 -3.05377 D50 -0.92849 0.00002 0.00000 0.00115 0.00115 -0.92734 D51 3.12664 0.00001 0.00000 0.00062 0.00062 3.12727 D52 1.17926 0.00002 0.00000 0.00100 0.00100 1.18026 D53 -0.00108 0.00000 0.00000 0.00038 0.00038 -0.00070 D54 2.15977 0.00002 0.00000 0.00076 0.00076 2.16053 D55 -2.09236 0.00000 0.00000 0.00059 0.00059 -2.09178 D56 -2.16232 -0.00001 0.00000 0.00032 0.00032 -2.16200 D57 -0.00147 0.00001 0.00000 0.00070 0.00070 -0.00077 D58 2.02958 -0.00001 0.00000 0.00052 0.00052 2.03011 D59 2.08986 0.00000 0.00000 0.00039 0.00039 2.09025 D60 -2.03248 0.00002 0.00000 0.00077 0.00077 -2.03171 D61 -0.00142 0.00000 0.00000 0.00059 0.00059 -0.00083 D62 0.00035 0.00001 0.00000 -0.00035 -0.00035 0.00000 D63 1.77168 0.00002 0.00000 0.00074 0.00074 1.77242 D64 -1.86331 0.00003 0.00000 0.00072 0.00072 -1.86259 D65 -1.77089 -0.00002 0.00000 -0.00151 -0.00151 -1.77240 D66 0.00044 0.00000 0.00000 -0.00042 -0.00042 0.00002 D67 2.64864 0.00000 0.00000 -0.00044 -0.00044 2.64820 D68 1.86389 -0.00002 0.00000 -0.00122 -0.00122 1.86267 D69 -2.64797 -0.00001 0.00000 -0.00013 -0.00013 -2.64810 D70 0.00023 0.00000 0.00000 -0.00015 -0.00015 0.00008 D71 1.94910 0.00000 0.00000 -0.00007 -0.00007 1.94903 D72 -1.20275 0.00000 0.00000 0.00000 0.00000 -1.20275 D73 -2.68762 0.00000 0.00000 0.00022 0.00022 -2.68740 D74 0.44371 0.00000 0.00000 0.00029 0.00029 0.44400 D75 -0.00589 0.00000 0.00000 0.00009 0.00009 -0.00580 D76 3.12544 0.00000 0.00000 0.00017 0.00017 3.12561 D77 -1.94996 0.00002 0.00000 0.00074 0.00074 -1.94922 D78 1.20174 0.00002 0.00000 0.00077 0.00077 1.20252 D79 0.00551 0.00000 0.00000 0.00016 0.00016 0.00567 D80 -3.12597 0.00000 0.00000 0.00020 0.00020 -3.12577 D81 2.68719 0.00000 0.00000 0.00012 0.00012 2.68731 D82 -0.44429 0.00000 0.00000 0.00016 0.00016 -0.44414 D83 -0.00920 0.00000 0.00000 -0.00010 -0.00010 -0.00930 D84 3.12439 0.00000 0.00000 -0.00013 -0.00013 3.12426 D85 0.00934 0.00000 0.00000 0.00001 0.00001 0.00935 D86 -3.12413 0.00000 0.00000 -0.00005 -0.00005 -3.12418 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003561 0.001800 NO RMS Displacement 0.000843 0.001200 YES Predicted change in Energy=-2.762920D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943978 0.698300 1.429277 2 6 0 1.343179 1.357352 0.268688 3 6 0 1.343585 -1.357148 0.267828 4 6 0 0.944263 -0.698958 1.428839 5 1 0 0.488283 1.253742 2.263067 6 1 0 0.488876 -1.255096 2.262336 7 6 0 2.399325 0.762008 -0.598384 8 1 0 2.297508 1.145508 -1.648335 9 1 0 3.394091 1.129790 -0.219807 10 6 0 2.399211 -0.760945 -0.599278 11 1 0 2.296528 -1.143192 -1.649610 12 1 0 3.394228 -1.129329 -0.221962 13 1 0 1.188551 -2.444162 0.169982 14 1 0 1.187872 2.444395 0.171524 15 6 0 -0.302160 -0.703892 -0.973507 16 1 0 0.077561 -1.348281 -1.770411 17 6 0 -0.302272 0.704602 -0.972981 18 1 0 0.077338 1.349643 -1.769423 19 6 0 -1.450871 1.139532 -0.130677 20 6 0 -1.450733 -1.139675 -0.131631 21 8 0 -2.114437 -0.000311 0.364864 22 8 0 -1.917398 -2.219787 0.192962 23 8 0 -1.917604 2.219327 0.194877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393082 0.000000 3 C 2.394476 2.714500 0.000000 4 C 1.397258 2.394472 1.393062 0.000000 5 H 1.100627 2.172356 3.395478 2.171840 0.000000 6 H 2.171834 3.395489 2.172327 1.100628 2.508838 7 C 2.496698 1.490534 2.521057 2.891584 3.475886 8 H 3.391715 2.151883 3.293165 3.834362 4.310925 9 H 2.984747 2.120531 3.259942 3.473328 3.824100 10 C 2.891735 2.521061 1.490528 2.496793 3.987935 11 H 3.834062 3.292638 2.151847 3.391581 4.931946 12 H 3.474269 3.260540 2.120597 2.985413 4.505431 13 H 3.394216 3.805937 1.102365 2.165672 4.306492 14 H 2.165704 1.102372 3.805949 3.394238 2.506318 15 C 3.048339 2.915289 2.162437 2.706448 3.864265 16 H 3.895789 3.616650 2.399440 3.377572 4.817485 17 C 2.706293 2.162251 2.915350 3.048372 3.376172 18 H 3.377424 2.399231 3.616696 3.895793 4.054510 19 C 2.891962 2.830840 3.768449 3.398353 3.082755 20 C 3.398415 3.768467 2.831091 2.892284 3.901641 21 O 3.312844 3.715858 3.715957 3.312974 3.456874 22 O 4.269799 4.840766 3.373983 3.468345 4.705108 23 O 3.467840 3.373596 4.840646 4.269582 3.316331 6 7 8 9 10 6 H 0.000000 7 C 3.987761 0.000000 8 H 4.932281 1.122425 0.000000 9 H 4.504330 1.126119 1.800953 0.000000 10 C 3.475974 1.522953 2.178400 2.169946 0.000000 11 H 4.310853 2.178401 2.288701 2.900936 1.122433 12 H 3.824738 2.169949 2.900383 2.259120 1.126114 13 H 2.506265 3.512247 4.173942 4.217757 2.211487 14 H 4.306544 2.211516 2.496054 2.597832 3.512219 15 C 3.376425 3.096385 3.260973 4.194368 2.727765 16 H 4.054739 3.349262 3.340966 4.420925 2.665816 17 C 3.864403 2.728047 2.722013 3.796202 3.096044 18 H 4.817583 2.666134 2.232820 3.667491 3.348867 19 C 3.901714 3.896830 4.043967 4.845792 4.319089 20 C 3.083258 4.319398 4.644542 5.350754 3.896691 21 O 3.457184 4.677929 4.983084 5.653569 4.677729 22 O 3.317091 5.305792 5.699212 6.293009 4.624822 23 O 4.705013 4.624815 4.724160 5.438120 5.305430 11 12 13 14 15 11 H 0.000000 12 H 1.800921 0.000000 13 H 2.496207 2.597579 0.000000 14 H 4.173300 4.218334 4.888557 0.000000 15 C 2.720897 3.795932 2.560922 3.666470 0.000000 16 H 2.231697 3.666867 2.490056 4.403214 1.092923 17 C 3.259745 4.194215 3.666555 2.560722 1.408494 18 H 3.339669 4.420599 4.403298 2.489788 2.234839 19 C 4.643382 5.350799 4.460919 2.959216 2.329831 20 C 4.043049 4.845814 2.959472 4.460907 1.489256 21 O 4.982057 5.653709 4.113406 4.113296 2.360214 22 O 4.723485 5.438256 3.114127 5.603370 2.503515 23 O 5.698033 6.293076 5.603297 3.113708 3.538360 16 17 18 19 20 16 H 0.000000 17 C 2.234837 0.000000 18 H 2.697924 1.092932 0.000000 19 C 3.348737 1.489268 2.250569 0.000000 20 C 2.250511 2.329848 3.348741 2.279207 0.000000 21 O 3.343841 2.360227 3.343865 1.408944 1.408956 22 O 2.931590 3.538377 4.535500 3.406966 1.220565 23 O 4.535512 2.503514 2.931659 1.220567 3.406974 21 22 23 21 O 0.000000 22 O 2.234826 0.000000 23 O 2.234823 4.439115 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 -0.845997 -0.698739 1.435917 2 6 0 -1.303475 -1.357195 0.296695 3 6 0 -1.303410 1.357305 0.297068 4 6 0 -0.846039 0.698519 1.436118 5 1 0 -0.348846 -1.254637 2.245360 6 1 0 -0.348999 1.254202 2.245779 7 6 0 -2.401985 -0.761280 -0.515618 8 1 0 -2.353442 -1.144320 -1.569545 9 1 0 -3.376414 -1.129069 -0.087409 10 6 0 -2.401627 0.761673 -0.515838 11 1 0 -2.352093 1.144381 -1.569847 12 1 0 -3.376231 1.130051 -0.088546 13 1 0 -1.153312 2.444337 0.191996 14 1 0 -1.153484 -2.444220 0.191321 15 6 0 0.277364 0.704339 -1.026156 16 1 0 -0.142029 1.349154 -1.802561 17 6 0 0.277235 -0.704156 -1.026265 18 1 0 -0.142269 -1.348770 -1.802789 19 6 0 1.466858 -1.139660 -0.243289 20 6 0 1.467105 1.139546 -0.243217 21 8 0 2.154839 -0.000154 0.218587 22 8 0 1.949785 2.219433 0.057855 23 8 0 1.949245 -2.219682 0.057776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578206 0.8580947 0.6509509 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6222163734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000148 -0.000145 -0.000129 Ang= 0.03 deg. Keep J ints in memory in canonical form, NReq=916568. LinEq1: Iter= 0 NonCon= 1 RMS=3.92D-05 Max=2.45D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.30D-06 Max=4.71D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.89D-07 Max=1.81D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.68D-07 Max=4.42D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.79D-08 Max=6.52D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.16D-08 Max=1.10D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=2.14D-09 Max=3.04D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 6 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -6.97D-06 DF= -1.80D-16 DXR= 6.97D-06 DFR= 4.85D-11 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=5.34D-08 Max=7.72D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.55D-08 Max=1.73D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.17D-09 Max=2.51D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.24D-10 Max=1.06D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.61D-10 Max=3.20D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.63D-11 Max=7.14D-10 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=9.85D-12 Max=1.01D-10 NDo= 1 Linear equations converged to 1.615D-11 1.615D-10 after 6 iterations. SCF Done: E(RAM1) = -0.515047856865E-01 a.u. after 3 cycles Convg = 0.5912D-08 15 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005129 -0.000032164 -0.000007186 2 6 -0.000008337 -0.000003034 0.000010305 3 6 -0.000015762 0.000004008 -0.000009563 4 6 0.000002368 0.000034674 -0.000001601 5 1 -0.000000710 -0.000000862 0.000000466 6 1 -0.000001522 0.000001219 0.000000258 7 6 -0.000007176 0.000008081 -0.000002373 8 1 -0.000005880 0.000000776 0.000000224 9 1 0.000002071 0.000001185 -0.000003456 10 6 0.000002042 -0.000006458 -0.000000298 11 1 0.000000044 -0.000001597 0.000000008 12 1 0.000000730 0.000000114 0.000002462 13 1 -0.000001023 -0.000000625 -0.000002503 14 1 -0.000001230 -0.000004478 -0.000001759 15 6 -0.000013276 -0.000018031 0.000021253 16 1 0.000005129 -0.000000297 -0.000001405 17 6 -0.000002170 0.000014592 0.000023235 18 1 0.000001526 -0.000003745 0.000000406 19 6 0.000019083 0.000004639 -0.000016177 20 6 0.000021982 0.000003557 -0.000011429 21 8 -0.000001680 -0.000001861 -0.000004850 22 8 0.000000113 -0.000005151 0.000002640 23 8 -0.000001454 0.000005457 0.000001344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034674 RMS 0.000009524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027020 RMS 0.000004612 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 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06446 0.00071 0.00395 0.00830 0.00990 Eigenvalues --- 0.01161 0.01333 0.01429 0.01804 0.02091 Eigenvalues --- 0.02219 0.02489 0.02775 0.03055 0.03266 Eigenvalues --- 0.03352 0.03741 0.03922 0.04009 0.04088 Eigenvalues --- 0.04170 0.04464 0.04627 0.04780 0.05804 Eigenvalues --- 0.06530 0.07315 0.07440 0.08045 0.08188 Eigenvalues --- 0.08942 0.09952 0.10238 0.10613 0.12239 Eigenvalues --- 0.13670 0.15080 0.16586 0.17789 0.28167 Eigenvalues --- 0.31871 0.31908 0.32368 0.32420 0.32864 Eigenvalues --- 0.32964 0.33122 0.34075 0.36310 0.36730 Eigenvalues --- 0.38096 0.39884 0.41345 0.42274 0.43760 Eigenvalues --- 0.46534 0.51420 0.53098 0.57390 0.68652 Eigenvalues --- 0.78254 1.19629 1.21011 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D29 D35 1 -0.60580 -0.54310 -0.13332 0.13227 -0.13195 D67 D4 D30 D13 D69 1 -0.13008 -0.13002 0.12881 0.12417 0.11812 RFO step: Lambda0=5.582722021D-09 Lambda=-7.03800689D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060989 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 0.00000 0.00000 -0.00015 -0.00015 2.63239 R2 2.64043 -0.00003 0.00000 -0.00002 -0.00002 2.64042 R3 2.07988 0.00000 0.00000 0.00002 0.00002 2.07990 R4 2.81670 -0.00001 0.00000 -0.00001 -0.00001 2.81669 R5 2.08318 0.00000 0.00000 -0.00002 -0.00002 2.08316 R6 4.08606 -0.00002 0.00000 0.00050 0.00050 4.08657 R7 2.63250 0.00000 0.00000 -0.00007 -0.00007 2.63243 R8 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R9 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08316 R10 4.08641 -0.00002 0.00000 -0.00003 -0.00003 4.08639 R11 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R12 2.12108 0.00000 0.00000 0.00002 0.00002 2.12110 R13 2.12806 0.00000 0.00000 -0.00002 -0.00002 2.12804 R14 2.87796 0.00000 0.00000 0.00006 0.00006 2.87802 R15 2.12109 0.00000 0.00000 -0.00002 -0.00002 2.12107 R16 2.12805 0.00000 0.00000 0.00002 0.00002 2.12807 R17 2.06532 0.00000 0.00000 -0.00001 -0.00001 2.06532 R18 2.66167 0.00001 0.00000 -0.00004 -0.00004 2.66163 R19 2.81429 -0.00002 0.00000 -0.00002 -0.00002 2.81426 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.81431 -0.00002 0.00000 -0.00009 -0.00009 2.81422 R22 2.66252 0.00000 0.00000 0.00007 0.00007 2.66258 R23 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 R24 2.66254 0.00000 0.00000 0.00003 0.00003 2.66257 R25 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 A1 2.06323 0.00000 0.00000 0.00008 0.00008 2.06331 A2 2.10717 0.00000 0.00000 -0.00002 -0.00002 2.10716 A3 2.10016 0.00000 0.00000 -0.00008 -0.00008 2.10008 A4 2.09292 0.00000 0.00000 0.00026 0.00026 2.09318 A5 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A6 1.68859 0.00000 0.00000 0.00012 0.00012 1.68871 A7 2.02909 0.00000 0.00000 -0.00008 -0.00008 2.02900 A8 1.65548 0.00000 0.00000 -0.00064 -0.00064 1.65484 A9 1.71112 0.00000 0.00000 0.00000 0.00000 1.71112 A10 2.09308 0.00000 0.00000 -0.00016 -0.00016 2.09292 A11 2.09389 0.00000 0.00000 0.00014 0.00014 2.09403 A12 1.68860 0.00000 0.00000 0.00011 0.00011 1.68871 A13 2.02906 0.00000 0.00000 -0.00001 -0.00001 2.02905 A14 1.65511 0.00000 0.00000 0.00013 0.00013 1.65524 A15 1.71116 0.00000 0.00000 -0.00019 -0.00019 1.71096 A16 2.06326 0.00000 0.00000 -0.00001 -0.00001 2.06324 A17 2.10014 0.00000 0.00000 -0.00004 -0.00004 2.10010 A18 2.10715 0.00000 0.00000 0.00006 0.00006 2.10721 A19 1.92134 0.00000 0.00000 -0.00013 -0.00013 1.92121 A20 1.87540 0.00000 0.00000 0.00019 0.00019 1.87558 A21 1.98199 0.00000 0.00000 -0.00003 -0.00003 1.98196 A22 1.85773 0.00000 0.00000 -0.00002 -0.00002 1.85771 A23 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A24 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A25 1.98199 0.00000 0.00000 0.00002 0.00002 1.98201 A26 1.92130 0.00000 0.00000 0.00004 0.00004 1.92134 A27 1.87549 0.00000 0.00000 -0.00014 -0.00014 1.87535 A28 1.91889 0.00000 0.00000 0.00005 0.00005 1.91894 A29 1.90378 0.00000 0.00000 -0.00004 -0.00004 1.90374 A30 1.85768 0.00000 0.00000 0.00008 0.00008 1.85776 A31 1.54682 0.00000 0.00000 -0.00021 -0.00021 1.54661 A32 1.87752 0.00000 0.00000 0.00014 0.00014 1.87766 A33 1.74574 0.00000 0.00000 -0.00010 -0.00010 1.74564 A34 2.20173 0.00000 0.00000 0.00003 0.00003 2.20177 A35 2.10321 0.00000 0.00000 0.00011 0.00011 2.10332 A36 1.86747 0.00000 0.00000 -0.00005 -0.00005 1.86743 A37 1.87763 0.00000 0.00000 -0.00016 -0.00016 1.87747 A38 1.54678 0.00000 0.00000 -0.00014 -0.00014 1.54664 A39 1.74565 0.00000 0.00000 0.00009 0.00009 1.74574 A40 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20172 A41 1.86744 0.00000 0.00000 0.00010 0.00010 1.86755 A42 2.10327 0.00000 0.00000 0.00001 0.00001 2.10329 A43 1.90275 0.00000 0.00000 -0.00007 -0.00007 1.90268 A44 2.35200 0.00000 0.00000 0.00007 0.00007 2.35207 A45 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A46 1.90273 0.00000 0.00000 0.00000 0.00000 1.90274 A47 2.35202 0.00000 0.00000 -0.00001 -0.00001 2.35202 A48 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A49 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -0.58795 0.00000 0.00000 0.00038 0.00038 -0.58757 D2 2.95371 0.00000 0.00000 -0.00016 -0.00016 2.95354 D3 1.14998 0.00000 0.00000 -0.00024 -0.00024 1.14974 D4 2.72317 0.00000 0.00000 0.00049 0.00049 2.72367 D5 -0.01835 0.00000 0.00000 -0.00005 -0.00005 -0.01841 D6 -1.82207 0.00000 0.00000 -0.00013 -0.00013 -1.82221 D7 -0.00012 0.00000 0.00000 0.00026 0.00026 0.00015 D8 -2.97287 0.00000 0.00000 0.00025 0.00025 -2.97262 D9 2.97265 0.00000 0.00000 0.00016 0.00016 2.97281 D10 -0.00010 0.00000 0.00000 0.00014 0.00014 0.00004 D11 2.72279 0.00000 0.00000 -0.00158 -0.00158 2.72120 D12 -1.54418 0.00000 0.00000 -0.00158 -0.00158 -1.54576 D13 0.56282 0.00000 0.00000 -0.00147 -0.00147 0.56135 D14 -0.80451 0.00000 0.00000 -0.00104 -0.00104 -0.80555 D15 1.21170 0.00000 0.00000 -0.00103 -0.00103 1.21067 D16 -2.96449 0.00000 0.00000 -0.00092 -0.00092 -2.96540 D17 0.96600 0.00000 0.00000 -0.00139 -0.00139 0.96461 D18 2.98221 0.00000 0.00000 -0.00138 -0.00138 2.98083 D19 -1.19397 0.00000 0.00000 -0.00127 -0.00127 -1.19524 D20 -1.00407 0.00000 0.00000 -0.00002 -0.00002 -1.00409 D21 3.05054 0.00000 0.00000 0.00007 0.00007 3.05061 D22 0.94289 0.00001 0.00000 0.00008 0.00008 0.94297 D23 1.10663 0.00000 0.00000 0.00014 0.00014 1.10678 D24 -1.12194 0.00001 0.00000 0.00024 0.00024 -1.12170 D25 3.05359 0.00001 0.00000 0.00024 0.00024 3.05384 D26 -3.12731 0.00000 0.00000 -0.00007 -0.00007 -3.12738 D27 0.92731 0.00000 0.00000 0.00002 0.00002 0.92733 D28 -1.18034 0.00000 0.00000 0.00003 0.00003 -1.18032 D29 0.58777 0.00000 0.00000 0.00009 0.00009 0.58786 D30 -2.72336 0.00000 0.00000 0.00009 0.00009 -2.72327 D31 -2.95354 0.00000 0.00000 0.00003 0.00003 -2.95351 D32 0.01851 0.00000 0.00000 0.00003 0.00003 0.01854 D33 -1.14977 0.00000 0.00000 -0.00009 -0.00009 -1.14986 D34 1.82228 0.00000 0.00000 -0.00009 -0.00009 1.82219 D35 -0.56177 0.00000 0.00000 -0.00116 -0.00116 -0.56293 D36 -2.72169 0.00000 0.00000 -0.00127 -0.00127 -2.72296 D37 1.54531 0.00000 0.00000 -0.00131 -0.00131 1.54400 D38 2.96520 0.00000 0.00000 -0.00114 -0.00114 2.96406 D39 0.80528 0.00000 0.00000 -0.00125 -0.00125 0.80403 D40 -1.21091 0.00000 0.00000 -0.00128 -0.00128 -1.21219 D41 1.19484 0.00000 0.00000 -0.00099 -0.00099 1.19385 D42 -0.96508 0.00000 0.00000 -0.00110 -0.00110 -0.96618 D43 -2.98127 0.00000 0.00000 -0.00113 -0.00113 -2.98240 D44 -3.05057 0.00000 0.00000 -0.00021 -0.00021 -3.05078 D45 1.00403 0.00000 0.00000 -0.00019 -0.00019 1.00384 D46 -0.94297 0.00000 0.00000 -0.00014 -0.00014 -0.94311 D47 1.12181 0.00000 0.00000 -0.00009 -0.00009 1.12173 D48 -1.10677 0.00000 0.00000 -0.00007 -0.00007 -1.10684 D49 -3.05377 0.00000 0.00000 -0.00002 -0.00002 -3.05379 D50 -0.92734 0.00000 0.00000 -0.00008 -0.00008 -0.92741 D51 3.12727 0.00000 0.00000 -0.00006 -0.00006 3.12720 D52 1.18026 0.00000 0.00000 -0.00001 -0.00001 1.18025 D53 -0.00070 0.00000 0.00000 0.00174 0.00174 0.00104 D54 2.16053 0.00000 0.00000 0.00185 0.00185 2.16238 D55 -2.09178 0.00000 0.00000 0.00194 0.00194 -2.08983 D56 -2.16200 0.00000 0.00000 0.00193 0.00193 -2.16007 D57 -0.00077 0.00000 0.00000 0.00204 0.00204 0.00127 D58 2.03011 0.00000 0.00000 0.00213 0.00214 2.03224 D59 2.09025 0.00000 0.00000 0.00196 0.00196 2.09221 D60 -2.03171 0.00000 0.00000 0.00207 0.00207 -2.02964 D61 -0.00083 0.00000 0.00000 0.00216 0.00216 0.00133 D62 0.00000 0.00000 0.00000 0.00016 0.00016 0.00016 D63 1.77242 0.00000 0.00000 -0.00015 -0.00015 1.77227 D64 -1.86259 0.00000 0.00000 0.00008 0.00008 -1.86250 D65 -1.77240 0.00000 0.00000 0.00031 0.00031 -1.77209 D66 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D67 2.64820 0.00000 0.00000 0.00024 0.00024 2.64843 D68 1.86267 0.00000 0.00000 0.00008 0.00008 1.86275 D69 -2.64810 0.00000 0.00000 -0.00023 -0.00023 -2.64833 D70 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D71 1.94903 0.00000 0.00000 0.00003 0.00003 1.94905 D72 -1.20275 0.00000 0.00000 0.00007 0.00007 -1.20269 D73 -2.68740 0.00000 0.00000 -0.00026 -0.00026 -2.68767 D74 0.44400 0.00000 0.00000 -0.00022 -0.00022 0.44378 D75 -0.00580 0.00000 0.00000 -0.00007 -0.00007 -0.00587 D76 3.12561 0.00000 0.00000 -0.00003 -0.00003 3.12558 D77 -1.94922 0.00000 0.00000 0.00017 0.00017 -1.94906 D78 1.20252 0.00000 0.00000 0.00032 0.00032 1.20283 D79 0.00567 0.00000 0.00000 0.00006 0.00006 0.00573 D80 -3.12577 0.00000 0.00000 0.00021 0.00021 -3.12556 D81 2.68731 0.00000 0.00000 0.00027 0.00027 2.68758 D82 -0.44414 0.00000 0.00000 0.00042 0.00042 -0.44372 D83 -0.00930 0.00000 0.00000 -0.00010 -0.00010 -0.00941 D84 3.12426 0.00000 0.00000 -0.00022 -0.00022 3.12404 D85 0.00935 0.00000 0.00000 0.00011 0.00011 0.00946 D86 -3.12418 0.00000 0.00000 0.00008 0.00008 -3.12410 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003702 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-3.239949D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944300 0.698107 1.429527 2 6 0 1.343408 1.357276 0.269070 3 6 0 1.343444 -1.357240 0.267847 4 6 0 0.944220 -0.699140 1.428898 5 1 0 0.488798 1.253484 2.263479 6 1 0 0.488629 -1.255235 2.262318 7 6 0 2.398867 0.761932 -0.598828 8 1 0 2.295549 1.144820 -1.648869 9 1 0 3.393965 1.130334 -0.221756 10 6 0 2.399384 -0.761050 -0.598888 11 1 0 2.297663 -1.143959 -1.649061 12 1 0 3.394255 -1.128773 -0.220508 13 1 0 1.188177 -2.444185 0.169671 14 1 0 1.188208 2.444339 0.172084 15 6 0 -0.302053 -0.703660 -0.973621 16 1 0 0.077960 -1.347947 -1.770464 17 6 0 -0.302268 0.704812 -0.972915 18 1 0 0.077552 1.349975 -1.769155 19 6 0 -1.450897 1.139683 -0.130710 20 6 0 -1.450678 -1.139566 -0.131901 21 8 0 -2.114424 -0.000269 0.364731 22 8 0 -1.917345 -2.219735 0.192515 23 8 0 -1.917812 2.219421 0.194774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393000 0.000000 3 C 2.394425 2.714516 0.000000 4 C 1.397248 2.394451 1.393024 0.000000 5 H 1.100637 2.172280 3.395416 2.171791 0.000000 6 H 2.171802 3.395423 2.172332 1.100633 2.508719 7 C 2.496811 1.490528 2.521099 2.891783 3.476031 8 H 3.391452 2.151790 3.292509 3.833918 4.310757 9 H 2.985702 2.120659 3.260732 3.474606 3.825122 10 C 2.891518 2.521059 1.490531 2.496648 3.987710 11 H 3.834384 3.293327 2.151873 3.391681 4.932311 12 H 3.473094 3.259769 2.120499 2.984593 4.504111 13 H 3.394218 3.805927 1.102359 2.165722 4.306498 14 H 2.165636 1.102361 3.805952 3.394197 2.506241 15 C 3.048519 2.915353 2.162423 2.706532 3.864541 16 H 3.895744 3.616529 2.399218 3.377465 4.817564 17 C 2.706603 2.162518 2.915461 3.048527 3.376548 18 H 3.377536 2.399334 3.616749 3.895835 4.054698 19 C 2.892455 2.831133 3.768530 3.398563 3.083425 20 C 3.398680 3.768543 2.830954 2.892336 3.902064 21 O 3.313203 3.716004 3.715859 3.313032 3.457443 22 O 4.270014 4.840804 3.373769 3.468344 4.705494 23 O 3.468529 3.374074 4.840831 4.269929 3.317281 6 7 8 9 10 6 H 0.000000 7 C 3.987999 0.000000 8 H 4.931796 1.122436 0.000000 9 H 4.505834 1.126109 1.800938 0.000000 10 C 3.475875 1.522982 2.178436 2.169965 0.000000 11 H 4.310901 2.178452 2.288780 2.900256 1.122421 12 H 3.824013 2.169952 2.901137 2.259107 1.126126 13 H 2.506420 3.512201 4.173047 4.218519 2.211482 14 H 4.306430 2.211446 2.496161 2.597515 3.512244 15 C 3.376495 3.095707 3.258892 4.193970 2.727908 16 H 4.054698 3.348273 3.338619 4.419984 2.665717 17 C 3.864458 2.727514 2.720142 3.795714 3.096380 18 H 4.817559 2.665326 2.230710 3.666235 3.349157 19 C 3.901791 3.896475 4.042363 4.845727 4.319334 20 C 3.083274 4.318880 4.642611 5.350803 3.896708 21 O 3.457118 4.677520 4.981333 5.653723 4.677800 22 O 3.317086 5.305305 5.697316 6.293219 4.624742 23 O 4.705203 4.624695 4.722944 5.438252 5.305779 11 12 13 14 15 11 H 0.000000 12 H 1.800974 0.000000 13 H 2.495863 2.597947 0.000000 14 H 4.174127 4.217570 4.888525 0.000000 15 C 2.721875 3.796129 2.560729 3.666527 0.000000 16 H 2.232360 3.667181 2.489667 4.403132 1.092920 17 C 3.261099 4.194333 3.666485 2.560956 1.408472 18 H 3.341110 4.420748 4.403202 2.489899 2.234813 19 C 4.644579 5.350650 4.460836 2.959508 2.329862 20 C 4.043743 4.845756 2.959145 4.460998 1.489244 21 O 4.982960 5.653457 4.113144 4.113466 2.360219 22 O 4.723874 5.438188 3.113707 5.603434 2.503503 23 O 5.699323 6.292926 5.603305 3.114236 3.538394 16 17 18 19 20 16 H 0.000000 17 C 2.234832 0.000000 18 H 2.697922 1.092931 0.000000 19 C 3.348806 1.489219 2.250530 0.000000 20 C 2.250565 2.329781 3.348717 2.279250 0.000000 21 O 3.343926 2.360158 3.343858 1.408978 1.408972 22 O 2.931645 3.538316 4.535482 3.407013 1.220569 23 O 4.535569 2.503503 2.931627 1.220567 3.407012 21 22 23 21 O 0.000000 22 O 2.234845 0.000000 23 O 2.234852 4.439157 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 -0.846327 -0.698684 1.436131 2 6 0 -1.303479 -1.357331 0.296988 3 6 0 -1.303526 1.357185 0.296990 4 6 0 -0.846253 0.698564 1.436128 5 1 0 -0.349346 -1.254434 2.245793 6 1 0 -0.349189 1.254285 2.245754 7 6 0 -2.401366 -0.761602 -0.516293 8 1 0 -2.351157 -1.144016 -1.570381 9 1 0 -3.376182 -1.130177 -0.089668 10 6 0 -2.401857 0.761380 -0.515641 11 1 0 -2.353235 1.144763 -1.569436 12 1 0 -3.376366 1.128929 -0.087390 13 1 0 -1.153391 2.444175 0.191596 14 1 0 -1.153390 -2.444350 0.191807 15 6 0 0.277236 0.704171 -1.026200 16 1 0 -0.142479 1.348815 -1.802568 17 6 0 0.277460 -0.704301 -1.026139 18 1 0 -0.142056 -1.349107 -1.802496 19 6 0 1.467105 -1.139546 -0.243146 20 6 0 1.466868 1.139703 -0.243299 21 8 0 2.154801 0.000185 0.218704 22 8 0 1.949327 2.219728 0.057648 23 8 0 1.949825 -2.219429 0.057884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577576 0.8580821 0.6509531 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6205269573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000030 -0.000078 Ang= 0.01 deg. Keep J ints in memory in canonical form, NReq=916568. LinEq1: Iter= 0 NonCon= 1 RMS=2.60D-05 Max=2.54D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-06 Max=1.95D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.49D-07 Max=8.29D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.21D-08 Max=1.20D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.17D-08 Max=2.13D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.56D-09 Max=3.51D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=6.56D-10 Max=6.33D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 6 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -3.64D-06 DF= -2.08D-17 DXR= 3.64D-06 DFR= 1.29D-11 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.39D-08 Max=1.34D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.38D-09 Max=3.93D-08 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.03D-10 Max=9.19D-09 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.07D-10 Max=2.33D-09 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.04D-11 Max=4.35D-10 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.52D-12 Max=9.30D-11 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.60D-12 Max=3.14D-11 NDo= 1 Linear equations converged to 4.855D-12 4.855D-11 after 6 iterations. SCF Done: E(RAM1) = -0.515047710131E-01 a.u. after 3 cycles Convg = 0.6005D-09 15 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011654 0.000017557 0.000013592 2 6 0.000029440 0.000022544 -0.000006842 3 6 0.000023388 -0.000006093 0.000004250 4 6 -0.000007419 -0.000025263 0.000003415 5 1 0.000001822 0.000000335 -0.000000022 6 1 -0.000001615 -0.000001015 -0.000002953 7 6 -0.000000512 -0.000017947 -0.000000748 8 1 0.000012156 -0.000001205 -0.000001354 9 1 -0.000002615 0.000000508 0.000004499 10 6 0.000006814 0.000007582 0.000003308 11 1 -0.000001203 0.000003846 -0.000001034 12 1 0.000000296 -0.000000770 -0.000007787 13 1 -0.000000320 -0.000003733 0.000008003 14 1 -0.000003209 0.000005239 -0.000000256 15 6 -0.000043476 0.000032270 0.000001039 16 1 0.000002813 -0.000000709 -0.000004091 17 6 -0.000008717 -0.000016047 -0.000016414 18 1 -0.000003119 0.000002083 0.000002433 19 6 -0.000009291 -0.000020067 0.000000141 20 6 0.000003907 0.000001924 0.000011657 21 8 0.000004608 -0.000000599 -0.000013910 22 8 0.000001721 0.000004048 -0.000000387 23 8 0.000006185 -0.000004489 0.000003465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043476 RMS 0.000011238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025441 RMS 0.000005302 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06484 0.00144 0.00468 0.00836 0.00991 Eigenvalues --- 0.01154 0.01324 0.01416 0.01811 0.02105 Eigenvalues --- 0.02219 0.02489 0.02771 0.03055 0.03260 Eigenvalues --- 0.03350 0.03740 0.03925 0.04032 0.04083 Eigenvalues --- 0.04172 0.04459 0.04646 0.04780 0.05828 Eigenvalues --- 0.06519 0.07331 0.07441 0.08056 0.08188 Eigenvalues --- 0.08943 0.09952 0.10248 0.10627 0.12240 Eigenvalues --- 0.13670 0.15079 0.16581 0.17789 0.28167 Eigenvalues --- 0.31871 0.31908 0.32368 0.32420 0.32863 Eigenvalues --- 0.32964 0.33123 0.34076 0.36310 0.36730 Eigenvalues --- 0.38096 0.39884 0.41351 0.42274 0.43738 Eigenvalues --- 0.46542 0.51420 0.53071 0.57344 0.68666 Eigenvalues --- 0.78214 1.19629 1.21017 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D1 D13 1 -0.60849 -0.53554 -0.13584 -0.13409 0.13289 D30 D67 D29 D69 D35 1 0.13070 -0.13056 0.13030 0.12532 -0.12230 RFO step: Lambda0=1.386720704D-08 Lambda=-7.51574192D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036635 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63239 0.00002 0.00000 0.00010 0.00010 2.63249 R2 2.64042 0.00002 0.00000 0.00000 0.00000 2.64041 R3 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R4 2.81669 0.00001 0.00000 0.00001 0.00001 2.81670 R5 2.08316 0.00001 0.00000 0.00001 0.00001 2.08317 R6 4.08657 0.00003 0.00000 -0.00029 -0.00029 4.08628 R7 2.63243 0.00000 0.00000 0.00006 0.00006 2.63249 R8 2.81670 0.00001 0.00000 0.00000 0.00000 2.81669 R9 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R10 4.08639 0.00003 0.00000 -0.00006 -0.00006 4.08633 R11 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R12 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R13 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R14 2.87802 0.00000 0.00000 -0.00003 -0.00003 2.87799 R15 2.12107 0.00000 0.00000 0.00002 0.00002 2.12108 R16 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12805 R17 2.06532 0.00000 0.00000 0.00002 0.00002 2.06534 R18 2.66163 -0.00002 0.00000 0.00003 0.00003 2.66165 R19 2.81426 0.00000 0.00000 -0.00001 -0.00001 2.81425 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.81422 0.00000 0.00000 0.00003 0.00003 2.81425 R22 2.66258 -0.00001 0.00000 -0.00004 -0.00004 2.66255 R23 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 R24 2.66257 -0.00001 0.00000 -0.00002 -0.00002 2.66255 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06331 0.00000 0.00000 -0.00005 -0.00005 2.06326 A2 2.10716 0.00000 0.00000 0.00001 0.00001 2.10716 A3 2.10008 0.00000 0.00000 0.00005 0.00005 2.10013 A4 2.09318 0.00000 0.00000 -0.00016 -0.00016 2.09303 A5 2.09392 0.00000 0.00000 -0.00001 -0.00001 2.09391 A6 1.68871 -0.00001 0.00000 -0.00011 -0.00010 1.68861 A7 2.02900 0.00000 0.00000 0.00007 0.00007 2.02907 A8 1.65484 0.00001 0.00000 0.00038 0.00038 1.65522 A9 1.71112 0.00000 0.00000 0.00000 0.00000 1.71111 A10 2.09292 0.00000 0.00000 0.00010 0.00010 2.09302 A11 2.09403 -0.00001 0.00000 -0.00012 -0.00012 2.09391 A12 1.68871 -0.00001 0.00000 -0.00010 -0.00010 1.68861 A13 2.02905 0.00000 0.00000 0.00002 0.00002 2.02908 A14 1.65524 0.00001 0.00000 -0.00004 -0.00004 1.65521 A15 1.71096 0.00000 0.00000 0.00013 0.00013 1.71110 A16 2.06324 0.00000 0.00000 0.00002 0.00002 2.06326 A17 2.10010 0.00000 0.00000 0.00003 0.00003 2.10013 A18 2.10721 0.00000 0.00000 -0.00005 -0.00005 2.10716 A19 1.92121 0.00000 0.00000 0.00009 0.00009 1.92130 A20 1.87558 0.00000 0.00000 -0.00012 -0.00012 1.87546 A21 1.98196 0.00000 0.00000 0.00003 0.00003 1.98199 A22 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A23 1.91890 -0.00001 0.00000 -0.00001 -0.00001 1.91890 A24 1.90377 0.00000 0.00000 0.00000 0.00000 1.90378 A25 1.98201 0.00000 0.00000 -0.00002 -0.00002 1.98199 A26 1.92134 0.00000 0.00000 -0.00003 -0.00003 1.92131 A27 1.87535 0.00000 0.00000 0.00010 0.00010 1.87546 A28 1.91894 -0.00001 0.00000 -0.00004 -0.00004 1.91890 A29 1.90374 0.00000 0.00000 0.00004 0.00004 1.90377 A30 1.85776 0.00000 0.00000 -0.00005 -0.00005 1.85771 A31 1.54661 0.00000 0.00000 0.00011 0.00011 1.54672 A32 1.87766 0.00000 0.00000 -0.00009 -0.00009 1.87758 A33 1.74564 0.00000 0.00000 0.00009 0.00009 1.74572 A34 2.20177 -0.00001 0.00000 -0.00006 -0.00006 2.20171 A35 2.10332 0.00000 0.00000 -0.00004 -0.00004 2.10328 A36 1.86743 0.00001 0.00000 0.00004 0.00004 1.86747 A37 1.87747 0.00000 0.00000 0.00010 0.00010 1.87757 A38 1.54664 0.00000 0.00000 0.00007 0.00007 1.54671 A39 1.74574 0.00000 0.00000 0.00000 0.00000 1.74574 A40 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20171 A41 1.86755 -0.00001 0.00000 -0.00007 -0.00007 1.86748 A42 2.10329 0.00000 0.00000 -0.00001 -0.00001 2.10328 A43 1.90268 0.00000 0.00000 0.00004 0.00004 1.90272 A44 2.35207 0.00000 0.00000 -0.00004 -0.00004 2.35203 A45 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A46 1.90274 0.00000 0.00000 -0.00001 -0.00001 1.90272 A47 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A48 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A49 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -0.58757 0.00000 0.00000 -0.00022 -0.00022 -0.58779 D2 2.95354 0.00000 0.00000 0.00005 0.00005 2.95359 D3 1.14974 0.00000 0.00000 0.00012 0.00012 1.14987 D4 2.72367 0.00000 0.00000 -0.00029 -0.00029 2.72338 D5 -0.01841 0.00000 0.00000 -0.00002 -0.00002 -0.01843 D6 -1.82221 0.00000 0.00000 0.00005 0.00005 -1.82215 D7 0.00015 0.00000 0.00000 -0.00013 -0.00013 0.00002 D8 -2.97262 0.00000 0.00000 -0.00011 -0.00011 -2.97273 D9 2.97281 0.00000 0.00000 -0.00006 -0.00006 2.97275 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 2.72120 0.00000 0.00000 0.00092 0.00092 2.72212 D12 -1.54576 0.00000 0.00000 0.00090 0.00090 -1.54486 D13 0.56135 0.00000 0.00000 0.00084 0.00084 0.56219 D14 -0.80555 0.00000 0.00000 0.00064 0.00064 -0.80491 D15 1.21067 0.00000 0.00000 0.00062 0.00062 1.21129 D16 -2.96540 0.00000 0.00000 0.00056 0.00056 -2.96484 D17 0.96461 0.00001 0.00000 0.00085 0.00085 0.96546 D18 2.98083 0.00001 0.00000 0.00083 0.00083 2.98166 D19 -1.19524 0.00001 0.00000 0.00076 0.00076 -1.19448 D20 -1.00409 0.00000 0.00000 0.00002 0.00002 -1.00407 D21 3.05061 0.00000 0.00000 -0.00002 -0.00002 3.05059 D22 0.94297 -0.00001 0.00000 -0.00002 -0.00002 0.94295 D23 1.10678 -0.00001 0.00000 -0.00009 -0.00009 1.10669 D24 -1.12170 -0.00001 0.00000 -0.00013 -0.00013 -1.12183 D25 3.05384 -0.00001 0.00000 -0.00013 -0.00013 3.05371 D26 -3.12738 0.00000 0.00000 0.00006 0.00006 -3.12732 D27 0.92733 0.00000 0.00000 0.00002 0.00002 0.92734 D28 -1.18032 0.00000 0.00000 0.00001 0.00001 -1.18030 D29 0.58786 0.00000 0.00000 -0.00008 -0.00008 0.58779 D30 -2.72327 0.00000 0.00000 -0.00009 -0.00009 -2.72336 D31 -2.95351 0.00000 0.00000 -0.00006 -0.00006 -2.95357 D32 0.01854 0.00000 0.00000 -0.00008 -0.00008 0.01846 D33 -1.14986 0.00000 0.00000 0.00001 0.00001 -1.14986 D34 1.82219 0.00000 0.00000 -0.00001 -0.00001 1.82218 D35 -0.56293 0.00000 0.00000 0.00069 0.00069 -0.56224 D36 -2.72296 0.00000 0.00000 0.00078 0.00078 -2.72218 D37 1.54400 0.00000 0.00000 0.00080 0.00080 1.54480 D38 2.96406 0.00000 0.00000 0.00070 0.00070 2.96476 D39 0.80403 0.00000 0.00000 0.00079 0.00079 0.80482 D40 -1.21219 0.00000 0.00000 0.00081 0.00081 -1.21138 D41 1.19385 -0.00001 0.00000 0.00057 0.00057 1.19442 D42 -0.96618 0.00000 0.00000 0.00066 0.00066 -0.96552 D43 -2.98240 0.00000 0.00000 0.00068 0.00068 -2.98172 D44 -3.05078 0.00000 0.00000 0.00010 0.00010 -3.05068 D45 1.00384 0.00001 0.00000 0.00014 0.00014 1.00398 D46 -0.94311 0.00000 0.00000 0.00009 0.00009 -0.94303 D47 1.12173 0.00000 0.00000 0.00003 0.00003 1.12175 D48 -1.10684 0.00001 0.00000 0.00007 0.00007 -1.10677 D49 -3.05379 0.00000 0.00000 0.00001 0.00001 -3.05378 D50 -0.92741 0.00000 0.00000 -0.00001 -0.00001 -0.92743 D51 3.12720 0.00000 0.00000 0.00003 0.00003 3.12723 D52 1.18025 0.00000 0.00000 -0.00003 -0.00003 1.18023 D53 0.00104 0.00000 0.00000 -0.00100 -0.00100 0.00004 D54 2.16238 0.00000 0.00000 -0.00109 -0.00109 2.16129 D55 -2.08983 0.00000 0.00000 -0.00115 -0.00115 -2.09098 D56 -2.16007 -0.00001 0.00000 -0.00114 -0.00114 -2.16121 D57 0.00127 0.00000 0.00000 -0.00123 -0.00123 0.00005 D58 2.03224 -0.00001 0.00000 -0.00129 -0.00129 2.03095 D59 2.09221 0.00000 0.00000 -0.00114 -0.00114 2.09107 D60 -2.02964 0.00000 0.00000 -0.00122 -0.00122 -2.03086 D61 0.00133 0.00000 0.00000 -0.00128 -0.00128 0.00005 D62 0.00016 0.00000 0.00000 -0.00011 -0.00011 0.00005 D63 1.77227 0.00000 0.00000 0.00006 0.00006 1.77233 D64 -1.86250 0.00000 0.00000 -0.00012 -0.00012 -1.86262 D65 -1.77209 0.00000 0.00000 -0.00016 -0.00016 -1.77225 D66 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D67 2.64843 0.00000 0.00000 -0.00017 -0.00017 2.64826 D68 1.86275 0.00000 0.00000 -0.00003 -0.00003 1.86271 D69 -2.64833 0.00000 0.00000 0.00014 0.00014 -2.64819 D70 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D71 1.94905 0.00001 0.00000 0.00011 0.00011 1.94917 D72 -1.20269 0.00000 0.00000 0.00011 0.00011 -1.20258 D73 -2.68767 0.00000 0.00000 0.00029 0.00029 -2.68738 D74 0.44378 0.00000 0.00000 0.00028 0.00028 0.44406 D75 -0.00587 0.00000 0.00000 0.00016 0.00016 -0.00571 D76 3.12558 0.00000 0.00000 0.00015 0.00015 3.12573 D77 -1.94906 0.00000 0.00000 -0.00018 -0.00018 -1.94923 D78 1.20283 0.00000 0.00000 -0.00031 -0.00031 1.20252 D79 0.00573 0.00000 0.00000 -0.00009 -0.00009 0.00565 D80 -3.12556 0.00000 0.00000 -0.00022 -0.00022 -3.12578 D81 2.68758 0.00000 0.00000 -0.00026 -0.00026 2.68732 D82 -0.44372 0.00000 0.00000 -0.00039 -0.00039 -0.44411 D83 -0.00941 0.00000 0.00000 0.00019 0.00019 -0.00922 D84 3.12404 0.00000 0.00000 0.00029 0.00029 3.12433 D85 0.00946 0.00000 0.00000 -0.00021 -0.00021 0.00924 D86 -3.12410 0.00000 0.00000 -0.00021 -0.00021 -3.12431 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002235 0.001800 NO RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-3.064510D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944112 0.698218 1.429379 2 6 0 1.343297 1.357333 0.268853 3 6 0 1.343520 -1.357182 0.267808 4 6 0 0.944218 -0.699028 1.428837 5 1 0 0.488510 1.253632 2.263243 6 1 0 0.488699 -1.255158 2.262269 7 6 0 2.399149 0.761978 -0.598565 8 1 0 2.296732 1.145231 -1.648554 9 1 0 3.394053 1.130016 -0.220607 10 6 0 2.399293 -0.760986 -0.599128 11 1 0 2.296996 -1.143484 -1.649403 12 1 0 3.394249 -1.129113 -0.221393 13 1 0 1.188391 -2.444174 0.169857 14 1 0 1.188019 2.444382 0.171761 15 6 0 -0.302124 -0.703802 -0.973515 16 1 0 0.077734 -1.348126 -1.770415 17 6 0 -0.302265 0.704685 -0.972922 18 1 0 0.077439 1.349757 -1.769292 19 6 0 -1.450905 1.139591 -0.130716 20 6 0 -1.450709 -1.139639 -0.131716 21 8 0 -2.114519 -0.000297 0.364702 22 8 0 -1.917312 -2.219775 0.192897 23 8 0 -1.917677 2.219364 0.194858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393055 0.000000 3 C 2.394461 2.714515 0.000000 4 C 1.397246 2.394462 1.393054 0.000000 5 H 1.100630 2.172327 3.395460 2.171816 0.000000 6 H 2.171816 3.395461 2.172327 1.100630 2.508790 7 C 2.496749 1.490532 2.521070 2.891664 3.475947 8 H 3.391618 2.151854 3.292890 3.834178 4.310867 9 H 2.985149 2.120577 3.260274 3.473868 3.824522 10 C 2.891655 2.521070 1.490531 2.496743 3.987849 11 H 3.834196 3.292923 2.151855 3.391624 4.932098 12 H 3.473810 3.260240 2.120571 2.985111 4.504909 13 H 3.394214 3.805950 1.102366 2.165684 4.306491 14 H 2.165683 1.102366 3.805955 3.394216 2.506291 15 C 3.048387 2.915333 2.162391 2.706416 3.864356 16 H 3.895743 3.616597 2.399302 3.377475 4.817496 17 C 2.706390 2.162366 2.915358 3.048373 3.376304 18 H 3.377443 2.399268 3.616663 3.895749 4.054572 19 C 2.892198 2.831012 3.768488 3.398431 3.083078 20 C 3.398515 3.768527 2.831018 2.892255 3.901812 21 O 3.313107 3.716024 3.715987 3.313077 3.457246 22 O 4.269814 4.840768 3.373826 3.468223 4.705195 23 O 3.468107 3.373800 4.840703 4.269679 3.316713 6 7 8 9 10 6 H 0.000000 7 C 3.987860 0.000000 8 H 4.932077 1.122430 0.000000 9 H 4.504976 1.126117 1.800938 0.000000 10 C 3.475941 1.522964 2.178412 2.169957 0.000000 11 H 4.310869 2.178413 2.288715 2.900654 1.122429 12 H 3.824485 2.169956 2.900685 2.259129 1.126117 13 H 2.506296 3.512238 4.173591 4.218084 2.211502 14 H 4.306491 2.211497 2.496114 2.597709 3.512241 15 C 3.376344 3.096122 3.260161 4.194220 2.727835 16 H 4.054636 3.348841 3.340004 4.420528 2.665761 17 C 3.864333 2.727831 2.721276 3.796004 3.096179 18 H 4.817489 2.665787 2.231965 3.666966 3.348959 19 C 3.901700 3.896714 4.043346 4.845801 4.319215 20 C 3.083150 4.319201 4.643785 5.350790 3.896712 21 O 3.457193 4.677835 4.982425 5.653720 4.677831 22 O 3.316877 5.305572 5.698453 6.293066 4.624764 23 O 4.705012 4.624768 4.723682 5.438177 5.305575 11 12 13 14 15 11 H 0.000000 12 H 1.800940 0.000000 13 H 2.496098 2.597743 0.000000 14 H 4.173638 4.218043 4.888556 0.000000 15 C 2.721317 3.796018 2.560826 3.666503 0.000000 16 H 2.231960 3.666975 2.489886 4.403169 1.092929 17 C 3.260293 4.194261 3.666512 2.560818 1.408487 18 H 3.340218 4.420635 4.403229 2.489835 2.234823 19 C 4.643878 5.350771 4.460896 2.959374 2.329829 20 C 4.043350 4.845799 2.959325 4.460963 1.489237 21 O 4.982465 5.653694 4.113358 4.113446 2.360195 22 O 4.723649 5.438185 3.113885 5.603381 2.503502 23 O 5.698554 6.293022 5.603291 3.113924 3.538362 16 17 18 19 20 16 H 0.000000 17 C 2.234822 0.000000 18 H 2.697884 1.092931 0.000000 19 C 3.348744 1.489237 2.250541 0.000000 20 C 2.250542 2.329825 3.348729 2.279230 0.000000 21 O 3.343851 2.360191 3.343838 1.408959 1.408962 22 O 2.931650 3.538358 4.535502 3.406992 1.220568 23 O 4.535521 2.503502 2.931653 1.220568 3.406994 21 22 23 21 O 0.000000 22 O 2.234835 0.000000 23 O 2.234835 4.439139 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 -0.846126 -0.698690 1.436018 2 6 0 -1.303502 -1.357258 0.296853 3 6 0 -1.303449 1.357257 0.296994 4 6 0 -0.846090 0.698555 1.436087 5 1 0 -0.349052 -1.254515 2.245563 6 1 0 -0.348987 1.254275 2.245686 7 6 0 -2.401749 -0.761418 -0.515867 8 1 0 -2.352547 -1.144221 -1.569855 9 1 0 -3.376336 -1.129523 -0.088295 10 6 0 -2.401737 0.761546 -0.515763 11 1 0 -2.352576 1.144494 -1.569700 12 1 0 -3.376298 1.129606 -0.088093 13 1 0 -1.153334 2.444276 0.191802 14 1 0 -1.153459 -2.444279 0.191571 15 6 0 0.277313 0.704258 -1.026153 16 1 0 -0.142235 1.348969 -1.802568 17 6 0 0.277313 -0.704229 -1.026176 18 1 0 -0.142211 -1.348915 -1.802628 19 6 0 1.466976 -1.139617 -0.243254 20 6 0 1.467006 1.139612 -0.243257 21 8 0 2.154905 -0.000013 0.218504 22 8 0 1.949541 2.219560 0.057840 23 8 0 1.949467 -2.219579 0.057860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578034 0.8580894 0.6509482 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6216361872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000021 0.000046 Ang= -0.01 deg. Keep J ints in memory in canonical form, NReq=916568. LinEq1: Iter= 0 NonCon= 1 RMS=1.61D-05 Max=1.52D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.38D-06 Max=1.36D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.99D-07 Max=5.27D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.41D-08 Max=6.55D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.20D-08 Max=1.27D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=3.00D-09 Max=2.04D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 5 iterations. Minimum is close to point 2 DX= 2.77D-05 DF= -4.79D-16 DXR= 2.77D-05 DFR= 7.71D-10 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=4.72D-08 Max=3.22D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.38D-08 Max=1.19D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.38D-09 Max=3.43D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.37D-10 Max=7.56D-09 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.32D-10 Max=1.29D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.11D-11 Max=2.37D-10 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=5.65D-12 Max=6.67D-11 NDo= 1 Linear equations converged to 1.567D-11 1.567D-10 after 6 iterations. SCF Done: E(RAM1) = -0.515048021556E-01 a.u. after 3 cycles Convg = 0.3021D-08 15 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000111 -0.000006886 -0.000000965 2 6 -0.000000633 -0.000000066 0.000001139 3 6 -0.000003203 0.000000467 -0.000000663 4 6 0.000001077 0.000006781 -0.000000404 5 1 -0.000000151 -0.000000063 0.000000454 6 1 -0.000000476 0.000000097 0.000000348 7 6 -0.000000599 0.000000613 -0.000000217 8 1 -0.000000222 0.000000236 0.000000058 9 1 0.000000169 -0.000000108 0.000000043 10 6 0.000000113 -0.000000841 0.000000335 11 1 -0.000000227 -0.000000102 -0.000000033 12 1 0.000000367 -0.000000048 -0.000000405 13 1 0.000000384 0.000000233 -0.000000411 14 1 -0.000000441 -0.000000367 -0.000000591 15 6 -0.000005625 -0.000005446 0.000003850 16 1 0.000000162 0.000000255 0.000000138 17 6 -0.000000548 0.000006613 0.000003175 18 1 -0.000000296 -0.000000750 0.000000286 19 6 0.000003612 -0.000001850 -0.000003581 20 6 0.000005714 0.000002029 -0.000001320 21 8 0.000000682 -0.000000928 -0.000001886 22 8 0.000000111 -0.000000631 0.000000262 23 8 -0.000000079 0.000000764 0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006886 RMS 0.000002144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006455 RMS 0.000000956 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06508 0.00125 0.00444 0.00821 0.00993 Eigenvalues --- 0.01153 0.01323 0.01416 0.01808 0.02099 Eigenvalues --- 0.02221 0.02488 0.02764 0.03061 0.03256 Eigenvalues --- 0.03352 0.03743 0.03925 0.04040 0.04070 Eigenvalues --- 0.04183 0.04466 0.04648 0.04777 0.05814 Eigenvalues --- 0.06504 0.07343 0.07443 0.08059 0.08188 Eigenvalues --- 0.08943 0.09952 0.10253 0.10632 0.12244 Eigenvalues --- 0.13669 0.15082 0.16577 0.17789 0.28167 Eigenvalues --- 0.31871 0.31909 0.32368 0.32420 0.32864 Eigenvalues --- 0.32964 0.33125 0.34075 0.36309 0.36731 Eigenvalues --- 0.38094 0.39884 0.41353 0.42272 0.43725 Eigenvalues --- 0.46544 0.51420 0.53068 0.57289 0.68671 Eigenvalues --- 0.78187 1.19629 1.21018 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D67 D30 1 -0.60071 -0.54119 -0.13695 -0.13368 0.13295 D1 D13 D29 D69 D35 1 -0.13177 0.13168 0.13051 0.12646 -0.12147 RFO step: Lambda0=1.087711518D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 -0.00001 -0.00001 2.63249 R2 2.64041 -0.00001 0.00000 -0.00001 -0.00001 2.64041 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 4.08628 0.00000 0.00000 0.00004 0.00004 4.08632 R7 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R8 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 4.08633 0.00000 0.00000 -0.00002 -0.00002 4.08631 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R15 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R16 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R17 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R18 2.66165 0.00000 0.00000 0.00001 0.00001 2.66166 R19 2.81425 -0.00001 0.00000 -0.00001 -0.00001 2.81424 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.81425 -0.00001 0.00000 -0.00001 -0.00001 2.81424 R22 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A3 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A4 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A5 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A6 1.68861 0.00000 0.00000 0.00001 0.00001 1.68861 A7 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A8 1.65522 0.00000 0.00000 -0.00001 -0.00001 1.65520 A9 1.71111 0.00000 0.00000 -0.00001 -0.00001 1.71110 A10 2.09302 0.00000 0.00000 0.00001 0.00001 2.09303 A11 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A12 1.68861 0.00000 0.00000 0.00000 0.00000 1.68862 A13 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A14 1.65521 0.00000 0.00000 -0.00001 -0.00001 1.65520 A15 1.71110 0.00000 0.00000 0.00000 0.00000 1.71109 A16 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A17 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A18 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A19 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A20 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A21 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A22 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A23 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A24 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A25 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A26 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A27 1.87546 0.00000 0.00000 0.00001 0.00001 1.87546 A28 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A29 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A30 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A31 1.54672 0.00000 0.00000 0.00000 0.00000 1.54672 A32 1.87758 0.00000 0.00000 0.00000 0.00000 1.87758 A33 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A34 2.20171 0.00000 0.00000 0.00000 0.00000 2.20171 A35 2.10328 0.00000 0.00000 0.00000 0.00000 2.10328 A36 1.86747 0.00000 0.00000 0.00000 0.00000 1.86747 A37 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A38 1.54671 0.00000 0.00000 0.00001 0.00001 1.54672 A39 1.74574 0.00000 0.00000 -0.00002 -0.00002 1.74571 A40 2.20171 0.00000 0.00000 0.00000 0.00000 2.20171 A41 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A42 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A43 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A44 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A45 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A46 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A47 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A48 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A49 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -0.58779 0.00000 0.00000 0.00001 0.00001 -0.58778 D2 2.95359 0.00000 0.00000 -0.00001 -0.00001 2.95358 D3 1.14987 0.00000 0.00000 0.00000 0.00000 1.14986 D4 2.72338 0.00000 0.00000 0.00000 0.00000 2.72338 D5 -0.01843 0.00000 0.00000 -0.00002 -0.00002 -0.01845 D6 -1.82215 0.00000 0.00000 -0.00001 -0.00001 -1.82217 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 -2.97273 0.00000 0.00000 -0.00001 -0.00001 -2.97274 D9 2.97275 0.00000 0.00000 -0.00001 -0.00001 2.97273 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.72212 0.00000 0.00000 0.00003 0.00003 2.72215 D12 -1.54486 0.00000 0.00000 0.00003 0.00003 -1.54483 D13 0.56219 0.00000 0.00000 0.00003 0.00003 0.56221 D14 -0.80491 0.00000 0.00000 0.00005 0.00005 -0.80485 D15 1.21129 0.00000 0.00000 0.00005 0.00005 1.21135 D16 -2.96484 0.00000 0.00000 0.00005 0.00005 -2.96479 D17 0.96546 0.00000 0.00000 0.00003 0.00003 0.96549 D18 2.98166 0.00000 0.00000 0.00003 0.00003 2.98169 D19 -1.19448 0.00000 0.00000 0.00003 0.00003 -1.19445 D20 -1.00407 0.00000 0.00000 0.00005 0.00005 -1.00402 D21 3.05059 0.00000 0.00000 0.00005 0.00005 3.05064 D22 0.94295 0.00000 0.00000 0.00004 0.00004 0.94298 D23 1.10669 0.00000 0.00000 0.00004 0.00004 1.10674 D24 -1.12183 0.00000 0.00000 0.00004 0.00004 -1.12179 D25 3.05371 0.00000 0.00000 0.00003 0.00003 3.05374 D26 -3.12732 0.00000 0.00000 0.00004 0.00004 -3.12728 D27 0.92734 0.00000 0.00000 0.00004 0.00004 0.92738 D28 -1.18030 0.00000 0.00000 0.00003 0.00003 -1.18028 D29 0.58779 0.00000 0.00000 -0.00001 -0.00001 0.58778 D30 -2.72336 0.00000 0.00000 -0.00002 -0.00002 -2.72338 D31 -2.95357 0.00000 0.00000 0.00000 0.00000 -2.95357 D32 0.01846 0.00000 0.00000 -0.00001 -0.00001 0.01845 D33 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D34 1.82218 0.00000 0.00000 -0.00001 -0.00001 1.82217 D35 -0.56224 0.00000 0.00000 0.00004 0.00004 -0.56220 D36 -2.72218 0.00000 0.00000 0.00005 0.00005 -2.72214 D37 1.54480 0.00000 0.00000 0.00005 0.00005 1.54485 D38 2.96476 0.00000 0.00000 0.00003 0.00003 2.96480 D39 0.80482 0.00000 0.00000 0.00004 0.00004 0.80486 D40 -1.21138 0.00000 0.00000 0.00004 0.00004 -1.21134 D41 1.19442 0.00000 0.00000 0.00004 0.00004 1.19446 D42 -0.96552 0.00000 0.00000 0.00005 0.00005 -0.96547 D43 -2.98172 0.00000 0.00000 0.00005 0.00005 -2.98167 D44 -3.05068 0.00000 0.00000 0.00004 0.00004 -3.05064 D45 1.00398 0.00000 0.00000 0.00004 0.00004 1.00402 D46 -0.94303 0.00000 0.00000 0.00004 0.00004 -0.94299 D47 1.12175 0.00000 0.00000 0.00003 0.00003 1.12178 D48 -1.10677 0.00000 0.00000 0.00003 0.00003 -1.10674 D49 -3.05378 0.00000 0.00000 0.00003 0.00003 -3.05375 D50 -0.92743 0.00000 0.00000 0.00004 0.00004 -0.92738 D51 3.12723 0.00000 0.00000 0.00005 0.00005 3.12728 D52 1.18023 0.00000 0.00000 0.00005 0.00005 1.18027 D53 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D54 2.16129 0.00000 0.00000 -0.00006 -0.00006 2.16123 D55 -2.09098 0.00000 0.00000 -0.00006 -0.00006 -2.09104 D56 -2.16121 0.00000 0.00000 -0.00005 -0.00005 -2.16126 D57 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D58 2.03095 0.00000 0.00000 -0.00006 -0.00006 2.03089 D59 2.09107 0.00000 0.00000 -0.00005 -0.00005 2.09102 D60 -2.03086 0.00000 0.00000 -0.00006 -0.00006 -2.03092 D61 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D62 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D63 1.77233 0.00000 0.00000 -0.00004 -0.00004 1.77229 D64 -1.86262 0.00000 0.00000 -0.00002 -0.00002 -1.86265 D65 -1.77225 0.00000 0.00000 -0.00004 -0.00004 -1.77229 D66 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00000 D67 2.64826 0.00000 0.00000 -0.00002 -0.00002 2.64825 D68 1.86271 0.00000 0.00000 -0.00005 -0.00005 1.86266 D69 -2.64819 0.00000 0.00000 -0.00005 -0.00005 -2.64824 D70 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D71 1.94917 0.00000 0.00000 0.00003 0.00003 1.94920 D72 -1.20258 0.00000 0.00000 0.00004 0.00004 -1.20254 D73 -2.68738 0.00000 0.00000 0.00003 0.00003 -2.68735 D74 0.44406 0.00000 0.00000 0.00003 0.00003 0.44409 D75 -0.00571 0.00000 0.00000 0.00004 0.00004 -0.00567 D76 3.12573 0.00000 0.00000 0.00004 0.00004 3.12577 D77 -1.94923 0.00000 0.00000 0.00002 0.00002 -1.94921 D78 1.20252 0.00000 0.00000 0.00001 0.00001 1.20253 D79 0.00565 0.00000 0.00000 0.00001 0.00001 0.00566 D80 -3.12578 0.00000 0.00000 0.00000 0.00000 -3.12578 D81 2.68732 0.00000 0.00000 0.00002 0.00002 2.68735 D82 -0.44411 0.00000 0.00000 0.00001 0.00001 -0.44409 D83 -0.00922 0.00000 0.00000 0.00001 0.00001 -0.00921 D84 3.12433 0.00000 0.00000 0.00002 0.00002 3.12435 D85 0.00924 0.00000 0.00000 -0.00003 -0.00003 0.00921 D86 -3.12431 0.00000 0.00000 -0.00003 -0.00003 -3.12434 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-2.851842D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4905 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1624 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1624 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1224 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1261 -DE/DX = 0.0 ! ! R14 R(7,10) 1.523 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1224 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1261 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0929 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4085 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4892 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0929 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4892 -DE/DX = 0.0 ! ! R22 R(19,21) 1.409 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2206 -DE/DX = 0.0 ! ! R24 R(20,21) 1.409 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2162 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7314 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3286 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.9215 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.9722 -DE/DX = 0.0 ! ! A6 A(1,2,17) 96.75 -DE/DX = 0.0 ! ! A7 A(7,2,14) 116.257 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.837 -DE/DX = 0.0 ! ! A9 A(14,2,17) 98.0395 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.9213 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.9725 -DE/DX = 0.0 ! ! A12 A(4,3,15) 96.7503 -DE/DX = 0.0 ! ! A13 A(10,3,13) 116.2576 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.8363 -DE/DX = 0.0 ! ! A15 A(13,3,15) 98.0386 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2161 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3286 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7316 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.0826 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.4561 -DE/DX = 0.0 ! ! A21 A(2,7,10) 113.5598 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.4387 -DE/DX = 0.0 ! ! A23 A(8,7,10) 109.9446 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.0784 -DE/DX = 0.0 ! ! A25 A(3,10,7) 113.5599 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.0828 -DE/DX = 0.0 ! ! A27 A(3,10,12) 107.4557 -DE/DX = 0.0 ! ! A28 A(7,10,11) 109.9448 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.0782 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.4389 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.6207 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.5772 -DE/DX = 0.0 ! ! A33 A(3,15,20) 100.0226 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.1486 -DE/DX = 0.0 ! ! A35 A(16,15,20) 120.5091 -DE/DX = 0.0 ! ! A36 A(17,15,20) 106.9983 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.577 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.6199 -DE/DX = 0.0 ! ! A39 A(2,17,19) 100.0233 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.1485 -DE/DX = 0.0 ! ! A41 A(15,17,19) 106.9986 -DE/DX = 0.0 ! ! A42 A(18,17,19) 120.5089 -DE/DX = 0.0 ! ! A43 A(17,19,21) 109.018 -DE/DX = 0.0 ! ! A44 A(17,19,23) 134.7614 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.2185 -DE/DX = 0.0 ! ! A46 A(15,20,21) 109.0181 -DE/DX = 0.0 ! ! A47 A(15,20,22) 134.7614 -DE/DX = 0.0 ! ! A48 A(21,20,22) 116.2183 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9643 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.6778 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.2285 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.8825 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 156.0379 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.0558 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -104.4017 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -170.3248 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 170.3257 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 155.9662 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -88.5141 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 32.211 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -46.1179 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 69.4019 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -169.873 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.3166 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 170.8364 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -68.4386 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.529 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.7862 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) 54.0268 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 63.4087 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -64.2761 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) 174.9646 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -179.1823 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.1329 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) -67.6265 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.6776 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -156.0373 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -169.2271 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.058 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -65.882 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 104.4031 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -32.2141 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -155.9697 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 88.5105 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 169.8685 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 46.1129 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -69.4069 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 68.4353 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.3203 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -170.8401 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.791 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.5238 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) -54.0314 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 64.2717 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -63.4135 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) -174.9688 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.1376 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 179.1772 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) 67.622 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0022 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 123.8329 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -119.8046 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -123.828 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0026 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.3651 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 119.8096 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.3597 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0028 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.003 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 101.547 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) -106.7205 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -101.5423 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0018 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 151.7342 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) 106.7256 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -151.7304 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0021 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) 111.6792 -DE/DX = 0.0 ! ! D72 D(3,15,20,22) -68.9028 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) -153.9755 -DE/DX = 0.0 ! ! D74 D(16,15,20,22) 25.4426 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) -0.327 -DE/DX = 0.0 ! ! D76 D(17,15,20,22) 179.091 -DE/DX = 0.0 ! ! D77 D(2,17,19,21) -111.6828 -DE/DX = 0.0 ! ! D78 D(2,17,19,23) 68.8994 -DE/DX = 0.0 ! ! D79 D(15,17,19,21) 0.3235 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) -179.0942 -DE/DX = 0.0 ! ! D81 D(18,17,19,21) 153.9722 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) -25.4455 -DE/DX = 0.0 ! ! D83 D(17,19,21,20) -0.5284 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) 179.0108 -DE/DX = 0.0 ! ! D85 D(15,20,21,19) 0.5297 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) -179.0098 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944112 0.698218 1.429379 2 6 0 1.343297 1.357333 0.268853 3 6 0 1.343520 -1.357182 0.267808 4 6 0 0.944218 -0.699028 1.428837 5 1 0 0.488510 1.253632 2.263243 6 1 0 0.488699 -1.255158 2.262269 7 6 0 2.399149 0.761978 -0.598565 8 1 0 2.296732 1.145231 -1.648554 9 1 0 3.394053 1.130016 -0.220607 10 6 0 2.399293 -0.760986 -0.599128 11 1 0 2.296996 -1.143484 -1.649403 12 1 0 3.394249 -1.129113 -0.221393 13 1 0 1.188391 -2.444174 0.169857 14 1 0 1.188019 2.444382 0.171761 15 6 0 -0.302124 -0.703802 -0.973515 16 1 0 0.077734 -1.348126 -1.770415 17 6 0 -0.302265 0.704685 -0.972922 18 1 0 0.077439 1.349757 -1.769292 19 6 0 -1.450905 1.139591 -0.130716 20 6 0 -1.450709 -1.139639 -0.131716 21 8 0 -2.114519 -0.000297 0.364702 22 8 0 -1.917312 -2.219775 0.192897 23 8 0 -1.917677 2.219364 0.194858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393055 0.000000 3 C 2.394461 2.714515 0.000000 4 C 1.397246 2.394462 1.393054 0.000000 5 H 1.100630 2.172327 3.395460 2.171816 0.000000 6 H 2.171816 3.395461 2.172327 1.100630 2.508790 7 C 2.496749 1.490532 2.521070 2.891664 3.475947 8 H 3.391618 2.151854 3.292890 3.834178 4.310867 9 H 2.985149 2.120577 3.260274 3.473868 3.824522 10 C 2.891655 2.521070 1.490531 2.496743 3.987849 11 H 3.834196 3.292923 2.151855 3.391624 4.932098 12 H 3.473810 3.260240 2.120571 2.985111 4.504909 13 H 3.394214 3.805950 1.102366 2.165684 4.306491 14 H 2.165683 1.102366 3.805955 3.394216 2.506291 15 C 3.048387 2.915333 2.162391 2.706416 3.864356 16 H 3.895743 3.616597 2.399302 3.377475 4.817496 17 C 2.706390 2.162366 2.915358 3.048373 3.376304 18 H 3.377443 2.399268 3.616663 3.895749 4.054572 19 C 2.892198 2.831012 3.768488 3.398431 3.083078 20 C 3.398515 3.768527 2.831018 2.892255 3.901812 21 O 3.313107 3.716024 3.715987 3.313077 3.457246 22 O 4.269814 4.840768 3.373826 3.468223 4.705195 23 O 3.468107 3.373800 4.840703 4.269679 3.316713 6 7 8 9 10 6 H 0.000000 7 C 3.987860 0.000000 8 H 4.932077 1.122430 0.000000 9 H 4.504976 1.126117 1.800938 0.000000 10 C 3.475941 1.522964 2.178412 2.169957 0.000000 11 H 4.310869 2.178413 2.288715 2.900654 1.122429 12 H 3.824485 2.169956 2.900685 2.259129 1.126117 13 H 2.506296 3.512238 4.173591 4.218084 2.211502 14 H 4.306491 2.211497 2.496114 2.597709 3.512241 15 C 3.376344 3.096122 3.260161 4.194220 2.727835 16 H 4.054636 3.348841 3.340004 4.420528 2.665761 17 C 3.864333 2.727831 2.721276 3.796004 3.096179 18 H 4.817489 2.665787 2.231965 3.666966 3.348959 19 C 3.901700 3.896714 4.043346 4.845801 4.319215 20 C 3.083150 4.319201 4.643785 5.350790 3.896712 21 O 3.457193 4.677835 4.982425 5.653720 4.677831 22 O 3.316877 5.305572 5.698453 6.293066 4.624764 23 O 4.705012 4.624768 4.723682 5.438177 5.305575 11 12 13 14 15 11 H 0.000000 12 H 1.800940 0.000000 13 H 2.496098 2.597743 0.000000 14 H 4.173638 4.218043 4.888556 0.000000 15 C 2.721317 3.796018 2.560826 3.666503 0.000000 16 H 2.231960 3.666975 2.489886 4.403169 1.092929 17 C 3.260293 4.194261 3.666512 2.560818 1.408487 18 H 3.340218 4.420635 4.403229 2.489835 2.234823 19 C 4.643878 5.350771 4.460896 2.959374 2.329829 20 C 4.043350 4.845799 2.959325 4.460963 1.489237 21 O 4.982465 5.653694 4.113358 4.113446 2.360195 22 O 4.723649 5.438185 3.113885 5.603381 2.503502 23 O 5.698554 6.293022 5.603291 3.113924 3.538362 16 17 18 19 20 16 H 0.000000 17 C 2.234822 0.000000 18 H 2.697884 1.092931 0.000000 19 C 3.348744 1.489237 2.250541 0.000000 20 C 2.250542 2.329825 3.348729 2.279230 0.000000 21 O 3.343851 2.360191 3.343838 1.408959 1.408962 22 O 2.931650 3.538358 4.535502 3.406992 1.220568 23 O 4.535521 2.503502 2.931653 1.220568 3.406994 21 22 23 21 O 0.000000 22 O 2.234835 0.000000 23 O 2.234835 4.439139 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 -0.846126 -0.698690 1.436018 2 6 0 -1.303502 -1.357258 0.296853 3 6 0 -1.303449 1.357257 0.296994 4 6 0 -0.846090 0.698555 1.436087 5 1 0 -0.349052 -1.254515 2.245563 6 1 0 -0.348987 1.254275 2.245686 7 6 0 -2.401749 -0.761418 -0.515867 8 1 0 -2.352547 -1.144221 -1.569855 9 1 0 -3.376336 -1.129523 -0.088295 10 6 0 -2.401737 0.761546 -0.515763 11 1 0 -2.352576 1.144494 -1.569700 12 1 0 -3.376298 1.129606 -0.088093 13 1 0 -1.153334 2.444276 0.191802 14 1 0 -1.153459 -2.444279 0.191571 15 6 0 0.277313 0.704258 -1.026153 16 1 0 -0.142235 1.348969 -1.802568 17 6 0 0.277313 -0.704229 -1.026176 18 1 0 -0.142211 -1.348915 -1.802628 19 6 0 1.466976 -1.139617 -0.243254 20 6 0 1.467006 1.139612 -0.243257 21 8 0 2.154905 -0.000013 0.218504 22 8 0 1.949541 2.219560 0.057840 23 8 0 1.949467 -2.219579 0.057860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578034 0.8580894 0.6509482 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150353 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083419 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083416 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150358 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847285 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.140039 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900622 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140039 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909896 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900622 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861276 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861278 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206898 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826733 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206889 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826733 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678885 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678885 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258663 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265265 Mulliken charges: 1 1 C -0.150353 2 C -0.083419 3 C -0.083416 4 C -0.150358 5 H 0.152715 6 H 0.152715 7 C -0.140039 8 H 0.090103 9 H 0.099378 10 C -0.140039 11 H 0.090104 12 H 0.099378 13 H 0.138724 14 H 0.138722 15 C -0.206898 16 H 0.173267 17 C -0.206889 18 H 0.173267 19 C 0.321115 20 C 0.321115 21 O -0.258663 22 O -0.265265 23 O -0.265265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002362 2 C 0.055304 3 C 0.055308 4 C 0.002357 7 C 0.049443 10 C 0.049443 15 C -0.033631 17 C -0.033622 19 C 0.321115 20 C 0.321115 21 O -0.258663 22 O -0.265265 23 O -0.265265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686216361872D+02 E-N=-8.394467145246D+02 KE=-4.711704603456D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RAM1|ZDO|C10H10O3|PW1413|08-Feb-201 6|0||# opt=(calcfc,ts,noeigen) freq am1 scf=qc geom=connectivity integ ral=grid=ultrafine||psrwendotsopt2||0,1|C,0.9441118724,0.6982176084,1. 4293789865|C,1.3432966447,1.3573334756,0.2688530409|C,1.3435203922,-1. 357181707,0.2678076586|C,0.9442178615,-0.6990280753,1.4288374179|H,0.4 885095081,1.253631804,2.2632425625|H,0.4886993858,-1.2551580549,2.2622 693421|C,2.399148614,0.7619782768,-0.5985649417|H,2.2967317294,1.14523 09318,-1.6485540644|H,3.3940528535,1.1300160053,-0.2206066859|C,2.3992 925726,-0.7609860694,-0.599128026|H,2.2969960059,-1.1434840753,-1.6494 034268|H,3.3942489567,-1.1291131644,-0.2213927199|H,1.1883913334,-2.44 41735594,0.1698565154|H,1.1880194234,2.4443817611,0.1717610548|C,-0.30 21236583,-0.7038017431,-0.9735154733|H,0.0777340538,-1.3481261116,-1.7 704147628|C,-0.3022647681,0.7046850734,-0.9729221461|H,0.0774393058,1. 3497573787,-1.7692917752|C,-1.4509045988,1.1395905545,-0.1307157647|C, -1.4507087863,-1.1396390678,-0.1317161799|O,-2.1145185505,-0.000297146 2,0.3647018835|O,-1.9173116979,-2.2197746906,0.1928971406|O,-1.9176774 533,2.2193635955,0.194858364||Version=EM64W-G09RevD.01|State=1-A|HF=-0 .0515048|RMSD=0.000e+000|RMSF=2.144e-006|Dipole=2.263144,0.000595,-0.8 738686|PG=C01 [X(C10H10O3)]||@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 15:49:53 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,8=3,35=1,98=1/8; 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\psrwendotsopt2.chk" -------------- psrwendotsopt2 -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9441118724,0.6982176084,1.4293789865 C,0,1.3432966447,1.3573334756,0.2688530409 C,0,1.3435203922,-1.357181707,0.2678076586 C,0,0.9442178615,-0.6990280753,1.4288374179 H,0,0.4885095081,1.253631804,2.2632425625 H,0,0.4886993858,-1.2551580549,2.2622693421 C,0,2.399148614,0.7619782768,-0.5985649417 H,0,2.2967317294,1.1452309318,-1.6485540644 H,0,3.3940528535,1.1300160053,-0.2206066859 C,0,2.3992925726,-0.7609860694,-0.599128026 H,0,2.2969960059,-1.1434840753,-1.6494034268 H,0,3.3942489567,-1.1291131644,-0.2213927199 H,0,1.1883913334,-2.4441735594,0.1698565154 H,0,1.1880194234,2.4443817611,0.1717610548 C,0,-0.3021236583,-0.7038017431,-0.9735154733 H,0,0.0777340538,-1.3481261116,-1.7704147628 C,0,-0.3022647681,0.7046850734,-0.9729221461 H,0,0.0774393058,1.3497573787,-1.7692917752 C,0,-1.4509045988,1.1395905545,-0.1307157647 C,0,-1.4507087863,-1.1396390678,-0.1317161799 O,0,-2.1145185505,-0.0002971462,0.3647018835 O,0,-1.9173116979,-2.2197746906,0.1928971406 O,0,-1.9176774533,2.2193635955,0.194858364 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4905 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1624 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1624 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.523 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1224 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0929 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4085 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4892 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.409 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.409 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2162 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7314 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3286 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.9215 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.9722 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 96.75 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 116.257 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 94.837 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 98.0395 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 119.9213 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.9725 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 96.7503 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 116.2576 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 94.8363 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 98.0386 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.2161 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3286 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7316 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.0826 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.4561 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 113.5598 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.4387 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 109.9446 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.0784 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 113.5599 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.0828 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 107.4557 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 109.9448 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.0782 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.4389 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 88.6207 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.5772 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 100.0226 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 126.1486 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 120.5091 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 106.9983 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.577 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 88.6199 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 100.0233 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 126.1485 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 106.9986 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 120.5089 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 109.018 calculate D2E/DX2 analytically ! ! A44 A(17,19,23) 134.7614 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 116.2185 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 109.0181 calculate D2E/DX2 analytically ! ! A47 A(15,20,22) 134.7614 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 116.2183 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.9643 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -33.6778 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.2285 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.8825 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 156.0379 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -1.0558 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -104.4017 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0009 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -170.3248 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 170.3257 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 155.9662 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -88.5141 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 32.211 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -46.1179 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 69.4019 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -169.873 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 55.3166 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 170.8364 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -68.4386 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.529 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 174.7862 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) 54.0268 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 63.4087 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -64.2761 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) 174.9646 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -179.1823 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 53.1329 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) -67.6265 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 33.6776 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -156.0373 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -169.2271 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 1.058 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.882 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 104.4031 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -32.2141 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -155.9697 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 88.5105 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 169.8685 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 46.1129 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -69.4069 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 68.4353 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -55.3203 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -170.8401 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -174.791 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.5238 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) -54.0314 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 64.2717 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -63.4135 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,20) -174.9688 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -53.1376 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 179.1772 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,20) 67.622 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0022 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 123.8329 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -119.8046 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -123.828 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0026 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 116.3651 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 119.8096 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -116.3597 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0028 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.003 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 101.547 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) -106.7205 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -101.5423 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0018 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) 151.7342 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) 106.7256 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) -151.7304 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0021 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) 111.6792 calculate D2E/DX2 analytically ! ! D72 D(3,15,20,22) -68.9028 calculate D2E/DX2 analytically ! ! D73 D(16,15,20,21) -153.9755 calculate D2E/DX2 analytically ! ! D74 D(16,15,20,22) 25.4426 calculate D2E/DX2 analytically ! ! D75 D(17,15,20,21) -0.327 calculate D2E/DX2 analytically ! ! D76 D(17,15,20,22) 179.091 calculate D2E/DX2 analytically ! ! D77 D(2,17,19,21) -111.6828 calculate D2E/DX2 analytically ! ! D78 D(2,17,19,23) 68.8994 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,21) 0.3235 calculate D2E/DX2 analytically ! ! D80 D(15,17,19,23) -179.0942 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,21) 153.9722 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,23) -25.4455 calculate D2E/DX2 analytically ! ! D83 D(17,19,21,20) -0.5284 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) 179.0108 calculate D2E/DX2 analytically ! ! D85 D(15,20,21,19) 0.5297 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) -179.0098 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 0.944112 0.698218 1.429379 2 6 0 1.343297 1.357333 0.268853 3 6 0 1.343520 -1.357182 0.267808 4 6 0 0.944218 -0.699028 1.428837 5 1 0 0.488510 1.253632 2.263243 6 1 0 0.488699 -1.255158 2.262269 7 6 0 2.399149 0.761978 -0.598565 8 1 0 2.296732 1.145231 -1.648554 9 1 0 3.394053 1.130016 -0.220607 10 6 0 2.399293 -0.760986 -0.599128 11 1 0 2.296996 -1.143484 -1.649403 12 1 0 3.394249 -1.129113 -0.221393 13 1 0 1.188391 -2.444174 0.169857 14 1 0 1.188019 2.444382 0.171761 15 6 0 -0.302124 -0.703802 -0.973515 16 1 0 0.077734 -1.348126 -1.770415 17 6 0 -0.302265 0.704685 -0.972922 18 1 0 0.077439 1.349757 -1.769292 19 6 0 -1.450905 1.139591 -0.130716 20 6 0 -1.450709 -1.139639 -0.131716 21 8 0 -2.114519 -0.000297 0.364702 22 8 0 -1.917312 -2.219775 0.192897 23 8 0 -1.917677 2.219364 0.194858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393055 0.000000 3 C 2.394461 2.714515 0.000000 4 C 1.397246 2.394462 1.393054 0.000000 5 H 1.100630 2.172327 3.395460 2.171816 0.000000 6 H 2.171816 3.395461 2.172327 1.100630 2.508790 7 C 2.496749 1.490532 2.521070 2.891664 3.475947 8 H 3.391618 2.151854 3.292890 3.834178 4.310867 9 H 2.985149 2.120577 3.260274 3.473868 3.824522 10 C 2.891655 2.521070 1.490531 2.496743 3.987849 11 H 3.834196 3.292923 2.151855 3.391624 4.932098 12 H 3.473810 3.260240 2.120571 2.985111 4.504909 13 H 3.394214 3.805950 1.102366 2.165684 4.306491 14 H 2.165683 1.102366 3.805955 3.394216 2.506291 15 C 3.048387 2.915333 2.162391 2.706416 3.864356 16 H 3.895743 3.616597 2.399302 3.377475 4.817496 17 C 2.706390 2.162366 2.915358 3.048373 3.376304 18 H 3.377443 2.399268 3.616663 3.895749 4.054572 19 C 2.892198 2.831012 3.768488 3.398431 3.083078 20 C 3.398515 3.768527 2.831018 2.892255 3.901812 21 O 3.313107 3.716024 3.715987 3.313077 3.457246 22 O 4.269814 4.840768 3.373826 3.468223 4.705195 23 O 3.468107 3.373800 4.840703 4.269679 3.316713 6 7 8 9 10 6 H 0.000000 7 C 3.987860 0.000000 8 H 4.932077 1.122430 0.000000 9 H 4.504976 1.126117 1.800938 0.000000 10 C 3.475941 1.522964 2.178412 2.169957 0.000000 11 H 4.310869 2.178413 2.288715 2.900654 1.122429 12 H 3.824485 2.169956 2.900685 2.259129 1.126117 13 H 2.506296 3.512238 4.173591 4.218084 2.211502 14 H 4.306491 2.211497 2.496114 2.597709 3.512241 15 C 3.376344 3.096122 3.260161 4.194220 2.727835 16 H 4.054636 3.348841 3.340004 4.420528 2.665761 17 C 3.864333 2.727831 2.721276 3.796004 3.096179 18 H 4.817489 2.665787 2.231965 3.666966 3.348959 19 C 3.901700 3.896714 4.043346 4.845801 4.319215 20 C 3.083150 4.319201 4.643785 5.350790 3.896712 21 O 3.457193 4.677835 4.982425 5.653720 4.677831 22 O 3.316877 5.305572 5.698453 6.293066 4.624764 23 O 4.705012 4.624768 4.723682 5.438177 5.305575 11 12 13 14 15 11 H 0.000000 12 H 1.800940 0.000000 13 H 2.496098 2.597743 0.000000 14 H 4.173638 4.218043 4.888556 0.000000 15 C 2.721317 3.796018 2.560826 3.666503 0.000000 16 H 2.231960 3.666975 2.489886 4.403169 1.092929 17 C 3.260293 4.194261 3.666512 2.560818 1.408487 18 H 3.340218 4.420635 4.403229 2.489835 2.234823 19 C 4.643878 5.350771 4.460896 2.959374 2.329829 20 C 4.043350 4.845799 2.959325 4.460963 1.489237 21 O 4.982465 5.653694 4.113358 4.113446 2.360195 22 O 4.723649 5.438185 3.113885 5.603381 2.503502 23 O 5.698554 6.293022 5.603291 3.113924 3.538362 16 17 18 19 20 16 H 0.000000 17 C 2.234822 0.000000 18 H 2.697884 1.092931 0.000000 19 C 3.348744 1.489237 2.250541 0.000000 20 C 2.250542 2.329825 3.348729 2.279230 0.000000 21 O 3.343851 2.360191 3.343838 1.408959 1.408962 22 O 2.931650 3.538358 4.535502 3.406992 1.220568 23 O 4.535521 2.503502 2.931653 1.220568 3.406994 21 22 23 21 O 0.000000 22 O 2.234835 0.000000 23 O 2.234835 4.439139 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 -0.846126 -0.698690 1.436018 2 6 0 -1.303502 -1.357258 0.296853 3 6 0 -1.303449 1.357257 0.296994 4 6 0 -0.846090 0.698555 1.436087 5 1 0 -0.349052 -1.254515 2.245563 6 1 0 -0.348987 1.254275 2.245686 7 6 0 -2.401749 -0.761418 -0.515867 8 1 0 -2.352547 -1.144221 -1.569855 9 1 0 -3.376336 -1.129523 -0.088295 10 6 0 -2.401737 0.761546 -0.515763 11 1 0 -2.352576 1.144494 -1.569700 12 1 0 -3.376298 1.129606 -0.088093 13 1 0 -1.153334 2.444276 0.191802 14 1 0 -1.153459 -2.444279 0.191571 15 6 0 0.277313 0.704258 -1.026153 16 1 0 -0.142235 1.348969 -1.802568 17 6 0 0.277313 -0.704229 -1.026176 18 1 0 -0.142211 -1.348915 -1.802628 19 6 0 1.466976 -1.139617 -0.243254 20 6 0 1.467006 1.139612 -0.243257 21 8 0 2.154905 -0.000013 0.218504 22 8 0 1.949541 2.219560 0.057840 23 8 0 1.949467 -2.219579 0.057860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578034 0.8580894 0.6509482 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6216361872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep J ints in memory in canonical form, NReq=916568. SCF Done: E(RAM1) = -0.515048021551E-01 a.u. after 1 cycles Convg = 0.3021D-08 1 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150353 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083419 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083416 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150358 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847285 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.140039 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900622 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140039 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909896 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900622 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861276 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861278 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206898 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826733 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206889 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826733 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678885 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678885 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258663 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265265 Mulliken charges: 1 1 C -0.150353 2 C -0.083419 3 C -0.083416 4 C -0.150358 5 H 0.152715 6 H 0.152715 7 C -0.140039 8 H 0.090103 9 H 0.099378 10 C -0.140039 11 H 0.090104 12 H 0.099378 13 H 0.138724 14 H 0.138722 15 C -0.206898 16 H 0.173267 17 C -0.206889 18 H 0.173267 19 C 0.321115 20 C 0.321115 21 O -0.258663 22 O -0.265265 23 O -0.265265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002362 2 C 0.055304 3 C 0.055308 4 C 0.002357 7 C 0.049443 10 C 0.049443 15 C -0.033631 17 C -0.033622 19 C 0.321115 20 C 0.321115 21 O -0.258663 22 O -0.265265 23 O -0.265265 APT charges: 1 1 C -0.188990 2 C -0.066515 3 C -0.066492 4 C -0.189004 5 H 0.147449 6 H 0.147449 7 C -0.041901 8 H 0.036084 9 H 0.050500 10 C -0.041903 11 H 0.036086 12 H 0.050499 13 H 0.098170 14 H 0.098171 15 C -0.150710 16 H 0.116793 17 C -0.150678 18 H 0.116791 19 C 1.114996 20 C 1.115014 21 O -0.809754 22 O -0.711032 23 O -0.711023 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041541 2 C 0.031656 3 C 0.031678 4 C -0.041555 7 C 0.044682 10 C 0.044682 15 C -0.033917 17 C -0.033887 19 C 1.114996 20 C 1.115014 21 O -0.809754 22 O -0.711032 23 O -0.711023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686216361872D+02 E-N=-8.394467145246D+02 KE=-4.711704603456D+01 Exact polarizability: 98.590 0.001 121.594 -0.850 0.000 82.627 Approx polarizability: 66.326 0.001 116.029 -0.815 0.000 72.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4103 -1.3579 -1.2297 -0.3373 -0.0104 0.5938 Low frequencies --- 1.6834 62.4386 111.7421 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5145365 23.5711181 8.9853474 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.4103 62.4386 111.7421 Red. masses -- 6.7020 4.3328 6.8012 Frc consts -- 2.5678 0.0100 0.0500 IR Inten -- 71.5634 1.5332 3.4385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 2 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 3 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 4 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 5 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 6 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 7 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 8 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 9 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 10 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 11 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 12 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 13 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 14 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 15 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 16 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 17 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 18 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 19 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 20 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 21 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 22 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 23 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 4 5 6 A A A Frequencies -- 113.6061 166.3794 188.0424 Red. masses -- 7.1831 15.5202 2.2253 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2327 0.9927 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 2 6 -0.11 0.07 0.06 0.02 0.00 -0.01 -0.09 -0.05 0.03 3 6 0.11 0.07 -0.06 0.02 0.00 -0.01 0.09 -0.05 -0.03 4 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 5 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 6 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 7 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 8 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 9 1 -0.07 0.16 -0.12 0.01 0.00 0.04 -0.11 0.24 0.37 10 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 11 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 12 1 0.07 0.16 0.12 0.01 0.00 0.04 0.11 0.24 -0.37 13 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 14 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 15 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 16 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 17 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 18 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 19 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 20 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 21 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 22 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 23 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 7 8 9 A A A Frequencies -- 221.7816 241.4404 340.3410 Red. masses -- 4.0734 3.2215 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6957 0.6168 0.4191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 0.12 0.02 -0.08 -0.15 0.00 0.05 2 6 0.10 0.00 0.09 0.16 0.08 -0.15 0.08 0.03 -0.07 3 6 0.10 0.00 0.09 -0.16 0.08 0.15 0.08 -0.03 -0.07 4 6 -0.09 0.00 0.17 -0.12 0.02 0.08 -0.15 0.00 0.05 5 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 6 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 7 6 0.22 0.00 -0.07 -0.02 0.07 0.06 -0.07 0.00 0.11 8 1 0.36 0.00 -0.06 -0.28 -0.01 0.08 -0.28 -0.01 0.11 9 1 0.15 0.01 -0.22 0.09 0.13 0.35 0.03 0.00 0.33 10 6 0.22 0.00 -0.07 0.02 0.07 -0.06 -0.07 0.00 0.11 11 1 0.36 0.00 -0.06 0.28 -0.01 -0.08 -0.28 0.01 0.11 12 1 0.15 -0.01 -0.22 -0.09 0.13 -0.35 0.03 0.00 0.33 13 1 0.14 0.00 0.11 -0.16 0.08 0.20 0.21 -0.06 -0.15 14 1 0.14 0.00 0.11 0.16 0.08 -0.20 0.21 0.06 -0.15 15 6 -0.02 0.00 -0.07 0.00 -0.07 -0.01 0.09 0.00 -0.14 16 1 -0.04 0.01 -0.05 -0.08 -0.06 0.05 0.07 0.00 -0.13 17 6 -0.02 0.00 -0.07 0.00 -0.07 0.01 0.09 0.00 -0.14 18 1 -0.04 -0.01 -0.05 0.08 -0.06 -0.05 0.07 0.00 -0.13 19 6 -0.05 0.00 -0.05 0.03 -0.05 0.02 0.04 0.00 -0.06 20 6 -0.05 0.00 -0.05 -0.03 -0.05 -0.02 0.04 0.00 -0.06 21 8 -0.07 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 0.03 22 8 -0.10 0.02 -0.05 -0.05 -0.03 -0.04 0.03 -0.02 0.04 23 8 -0.10 -0.02 -0.05 0.05 -0.03 0.04 0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.2913 447.5217 492.3774 Red. masses -- 10.8461 7.7056 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4982 0.2210 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 -0.03 -0.02 0.00 0.17 0.01 -0.08 2 6 0.03 0.01 -0.06 0.06 0.00 -0.07 -0.09 -0.03 0.06 3 6 0.03 -0.01 -0.06 -0.06 0.00 0.07 0.09 -0.03 -0.06 4 6 -0.04 0.00 -0.03 0.03 -0.02 0.00 -0.17 0.01 0.08 5 1 -0.07 0.00 -0.01 -0.10 -0.06 0.02 0.53 0.06 -0.26 6 1 -0.07 0.00 -0.01 0.10 -0.06 -0.02 -0.53 0.06 0.26 7 6 -0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 0.01 -0.01 8 1 -0.17 -0.01 0.05 -0.03 -0.01 -0.04 0.14 0.04 -0.02 9 1 0.01 0.00 0.18 0.02 -0.08 -0.01 -0.09 0.01 -0.19 10 6 -0.05 0.00 0.05 0.00 -0.04 0.03 0.01 0.01 0.01 11 1 -0.17 0.01 0.05 0.03 -0.01 0.04 -0.14 0.04 0.02 12 1 0.01 0.00 0.18 -0.02 -0.08 0.01 0.09 0.01 0.19 13 1 0.10 -0.02 -0.12 -0.02 -0.02 0.02 0.13 -0.03 -0.06 14 1 0.10 0.02 -0.12 0.02 -0.02 -0.02 -0.13 -0.03 0.06 15 6 0.17 -0.02 0.10 0.20 -0.02 -0.32 0.00 -0.01 -0.02 16 1 0.20 0.01 0.11 0.09 -0.18 -0.37 0.03 -0.05 -0.07 17 6 0.17 0.02 0.10 -0.20 -0.02 0.32 0.00 -0.01 0.02 18 1 0.20 -0.01 0.11 -0.09 -0.18 0.37 -0.03 -0.05 0.07 19 6 0.14 0.01 0.11 -0.13 0.08 0.29 0.00 0.01 0.02 20 6 0.14 -0.01 0.11 0.13 0.08 -0.29 0.00 0.01 -0.02 21 8 0.25 0.00 0.15 0.00 0.07 0.00 0.00 0.01 0.00 22 8 -0.32 0.28 -0.22 0.03 -0.01 0.16 0.01 0.00 0.02 23 8 -0.32 -0.28 -0.22 -0.03 -0.01 -0.16 -0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6572 583.2013 600.5821 Red. masses -- 6.4141 5.5390 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8657 0.8280 0.7993 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.06 -0.10 0.18 -0.17 0.11 0.02 0.19 2 6 0.04 -0.02 0.04 -0.09 0.06 -0.12 -0.05 0.31 0.02 3 6 -0.04 -0.02 -0.04 0.09 0.06 0.12 -0.05 -0.31 0.02 4 6 -0.01 -0.06 -0.06 0.10 0.18 0.17 0.11 -0.02 0.19 5 1 -0.05 -0.02 0.12 -0.09 0.04 -0.26 0.15 -0.19 0.01 6 1 0.05 -0.02 -0.12 0.09 0.04 0.26 0.15 0.19 0.01 7 6 0.06 0.09 0.06 -0.18 -0.20 -0.12 -0.15 0.03 -0.11 8 1 0.05 0.05 0.07 -0.28 -0.17 -0.12 0.11 -0.03 -0.08 9 1 0.08 0.10 0.12 -0.19 -0.14 -0.08 -0.16 -0.13 -0.28 10 6 -0.06 0.09 -0.06 0.18 -0.20 0.12 -0.15 -0.03 -0.11 11 1 -0.05 0.05 -0.07 0.28 -0.17 0.12 0.11 0.03 -0.08 12 1 -0.08 0.10 -0.12 0.19 -0.14 0.08 -0.16 0.13 -0.28 13 1 0.03 -0.02 0.02 -0.06 0.06 -0.06 -0.07 -0.30 0.00 14 1 -0.03 -0.02 -0.02 0.06 0.06 0.06 -0.07 0.30 0.00 15 6 -0.19 -0.13 -0.01 -0.06 -0.05 0.02 0.04 0.01 -0.05 16 1 -0.32 -0.33 -0.11 -0.12 -0.09 0.01 0.06 0.00 -0.06 17 6 0.19 -0.13 0.01 0.06 -0.05 -0.02 0.04 -0.01 -0.05 18 1 0.32 -0.33 0.11 0.12 -0.09 -0.01 0.06 0.00 -0.06 19 6 0.23 0.13 0.04 0.09 0.04 0.00 0.07 0.00 -0.08 20 6 -0.23 0.13 -0.04 -0.09 0.04 0.00 0.07 0.00 -0.08 21 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 0.06 22 8 0.19 -0.09 0.09 0.05 -0.03 0.02 -0.02 0.01 0.02 23 8 -0.19 -0.09 -0.09 -0.05 -0.03 -0.02 -0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 677.8549 698.3407 732.3190 Red. masses -- 7.2714 12.1321 5.9006 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6276 1.3983 5.9369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01 2 6 -0.03 -0.11 0.02 0.00 0.02 0.00 -0.03 0.01 0.02 3 6 -0.03 0.11 0.02 0.00 -0.02 0.00 0.03 0.01 -0.02 4 6 -0.01 -0.01 -0.05 0.00 0.00 0.01 0.01 0.00 -0.01 5 1 -0.02 0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 6 1 -0.02 -0.06 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 7 6 0.02 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 8 1 0.03 0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 0.03 9 1 -0.02 0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 0.01 10 6 0.02 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 11 1 0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.03 12 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.02 0.02 -0.01 13 1 -0.21 0.15 0.18 0.00 -0.02 -0.02 -0.15 0.05 0.12 14 1 -0.21 -0.15 0.18 0.00 0.02 -0.02 0.15 0.05 -0.12 15 6 -0.05 0.03 0.11 0.11 0.03 0.04 -0.22 0.17 0.11 16 1 -0.31 -0.09 0.15 -0.01 -0.25 -0.13 -0.41 0.19 0.20 17 6 -0.05 -0.03 0.11 0.11 -0.03 0.04 0.22 0.17 -0.11 18 1 -0.31 0.09 0.15 -0.01 0.25 -0.13 0.41 0.19 -0.20 19 6 0.26 -0.04 -0.36 -0.06 -0.39 0.06 -0.09 -0.05 0.31 20 6 0.26 0.04 -0.36 -0.06 0.39 0.06 0.09 -0.05 -0.31 21 8 -0.13 0.00 0.18 -0.33 0.00 -0.26 0.00 -0.02 0.00 22 8 -0.05 0.06 0.09 0.13 0.37 0.06 -0.09 -0.10 0.03 23 8 -0.05 -0.06 0.09 0.13 -0.37 0.06 0.09 -0.10 -0.03 19 20 21 A A A Frequencies -- 773.3473 800.3245 801.8209 Red. masses -- 6.3594 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2950 0.9348 62.5519 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 2 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 5 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 6 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 7 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 8 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 9 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 10 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 11 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 12 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 13 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 14 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 15 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 16 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 17 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 18 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 19 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6785 895.8278 974.0036 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6593 15.7484 0.1913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 2 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 3 6 0.02 0.08 -0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 4 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 5 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 6 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 0.22 -0.05 -0.21 7 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 8 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 9 1 -0.15 -0.02 -0.19 0.01 0.11 0.09 -0.12 -0.03 -0.14 10 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 11 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 12 1 0.15 -0.02 0.19 0.01 -0.11 0.09 0.12 -0.03 0.14 13 1 -0.45 0.18 0.37 -0.21 0.06 0.19 0.32 0.01 -0.14 14 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 -0.32 0.01 0.14 15 6 0.01 -0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 16 1 -0.01 -0.06 0.00 0.35 -0.09 -0.31 -0.30 0.15 0.31 17 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 18 1 0.02 -0.06 -0.01 0.35 0.09 -0.31 0.30 0.15 -0.31 19 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 20 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 980.7600 982.9007 995.1559 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7848 6.1692 0.0642 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 2 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 3 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 4 6 0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 5 1 -0.19 -0.01 0.14 0.49 0.03 -0.26 0.10 -0.08 0.02 6 1 -0.19 0.01 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 7 6 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 8 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 9 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 10 6 -0.01 0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 0.08 11 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 12 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 13 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 14 1 0.38 0.05 -0.23 -0.20 -0.03 0.14 -0.26 0.06 0.14 15 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 16 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 0.33 -0.15 -0.31 17 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 18 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.33 -0.15 0.31 19 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 20 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7381 1060.3980 1071.3709 Red. masses -- 2.1779 1.6520 1.9842 Frc consts -- 1.4384 1.0945 1.3419 IR Inten -- 1.7674 2.3210 7.1380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 2 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 3 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 4 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 5 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.18 0.03 0.02 -0.02 6 1 -0.09 0.16 -0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 7 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 8 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 9 1 0.08 0.17 0.08 -0.11 -0.08 -0.20 -0.09 0.00 -0.15 10 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 11 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 12 1 0.08 -0.17 0.08 0.11 -0.07 0.20 0.09 0.00 0.15 13 1 -0.25 -0.09 -0.45 0.21 -0.01 -0.08 0.04 -0.03 -0.04 14 1 -0.25 0.09 -0.45 -0.21 -0.01 0.08 -0.04 -0.03 0.04 15 6 0.03 -0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 16 1 0.05 -0.20 -0.11 0.06 -0.19 -0.22 0.56 0.30 0.08 17 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 18 1 0.05 0.20 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 19 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 20 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 21 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 22 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 23 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0587 1099.5380 1099.6984 Red. masses -- 1.6019 2.3257 1.7800 Frc consts -- 1.1297 1.6566 1.2683 IR Inten -- 5.1867 7.7825 13.9619 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 -0.01 0.00 0.05 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 -0.03 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 5 1 -0.02 -0.03 -0.01 -0.01 0.01 0.00 0.14 0.34 0.19 6 1 -0.02 0.03 -0.01 0.00 -0.02 0.01 -0.14 0.34 -0.19 7 6 0.03 0.03 0.02 -0.01 -0.02 0.00 -0.10 0.01 -0.02 8 1 0.06 -0.05 0.05 0.01 -0.03 0.01 -0.08 0.25 -0.10 9 1 -0.05 0.19 -0.01 0.01 -0.03 0.03 -0.23 0.18 -0.22 10 6 0.03 -0.03 0.02 -0.01 0.02 -0.01 0.10 0.01 0.02 11 1 0.06 0.05 0.05 0.01 0.03 0.00 0.08 0.25 0.10 12 1 -0.05 -0.19 -0.01 0.01 0.03 0.03 0.23 0.18 0.22 13 1 0.03 -0.03 -0.16 0.03 0.00 0.05 0.05 -0.11 -0.16 14 1 0.03 0.03 -0.16 0.03 0.00 0.05 -0.05 -0.11 0.16 15 6 -0.11 0.03 -0.06 0.12 0.01 0.10 -0.04 0.02 0.01 16 1 0.27 0.55 0.16 0.43 0.43 0.28 0.02 -0.12 -0.14 17 6 -0.11 -0.03 -0.06 0.12 -0.01 0.10 0.04 0.02 -0.01 18 1 0.27 -0.55 0.16 0.43 -0.42 0.28 -0.01 -0.13 0.14 19 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 0.01 0.00 20 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 21 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 -0.06 0.00 22 8 0.02 0.06 0.02 -0.04 -0.06 -0.02 0.00 0.02 0.00 23 8 0.02 -0.06 0.02 -0.04 0.06 -0.02 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1165.4626 1170.7373 1182.0119 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6764 1.5632 0.7489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 2 6 0.01 0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 3 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 4 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 0.04 5 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 6 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 7 6 0.00 0.00 0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 8 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 9 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 10 6 0.00 0.00 0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 11 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 12 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 13 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 14 1 0.05 0.03 0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 15 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 16 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 17 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 1 -0.12 0.06 0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5352 1204.1033 1208.9278 Red. masses -- 1.4138 1.1494 3.0687 Frc consts -- 1.2026 0.9818 2.6424 IR Inten -- 1.1213 33.0769 234.0474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 2 6 -0.03 0.08 0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 3 6 -0.03 -0.08 0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 4 6 -0.02 -0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 5 1 0.04 0.56 0.24 0.06 0.30 0.15 -0.02 -0.14 -0.08 6 1 0.04 -0.56 0.24 -0.06 0.30 -0.15 0.02 -0.14 0.08 7 6 0.02 0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 8 1 0.02 0.08 -0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 9 1 0.13 -0.12 0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 10 6 0.02 -0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 11 1 0.02 -0.08 -0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 12 1 0.13 0.12 0.13 -0.01 0.01 0.00 0.03 0.04 0.01 13 1 0.14 -0.09 0.15 0.33 -0.01 0.46 -0.18 0.00 -0.31 14 1 0.14 0.09 0.15 -0.33 -0.01 -0.46 0.18 0.00 0.31 15 6 -0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.02 16 1 0.07 -0.01 -0.04 -0.04 -0.08 -0.06 -0.33 -0.33 -0.16 17 6 -0.02 0.01 0.00 0.01 0.01 0.01 0.01 0.05 0.02 18 1 0.07 0.01 -0.04 0.04 -0.08 0.06 0.33 -0.33 0.16 19 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 20 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 21 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4240 1306.5345 1335.6753 Red. masses -- 1.1164 2.8467 1.3215 Frc consts -- 1.0121 2.8631 1.3891 IR Inten -- 2.6937 10.9621 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 2 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 3 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 0.06 4 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 5 1 0.02 0.04 0.03 -0.01 -0.08 -0.05 0.07 0.39 0.22 6 1 0.02 -0.04 0.03 0.01 -0.08 0.05 -0.07 0.39 -0.22 7 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 8 1 -0.25 0.39 -0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 9 1 -0.19 0.35 -0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 10 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 11 1 -0.25 -0.39 -0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 12 1 -0.19 -0.35 -0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 13 1 0.17 0.01 0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 14 1 0.17 -0.01 0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 15 6 0.02 0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 16 1 -0.03 0.00 0.02 0.23 0.56 0.17 0.03 0.04 0.01 17 6 0.02 -0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 18 1 -0.03 0.00 0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 19 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4331 1391.4819 1403.8552 Red. masses -- 1.1131 8.0489 1.4327 Frc consts -- 1.2697 9.1821 1.6636 IR Inten -- 2.6339 207.6227 10.5615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 2 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 3 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 5 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 6 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 7 6 0.03 0.05 0.02 0.02 0.00 0.01 -0.08 0.08 -0.05 8 1 -0.44 -0.24 0.08 -0.15 -0.06 0.02 0.48 0.12 -0.03 9 1 -0.07 -0.25 -0.41 -0.02 -0.08 -0.14 0.11 0.17 0.42 10 6 -0.03 0.05 -0.02 0.02 0.00 0.01 -0.08 -0.08 -0.05 11 1 0.44 -0.24 -0.08 -0.16 0.06 0.02 0.48 -0.12 -0.03 12 1 0.07 -0.25 0.41 -0.02 0.08 -0.14 0.11 -0.17 0.42 13 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 14 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 15 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 16 1 -0.03 -0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 17 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 18 1 0.03 -0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 19 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 20 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 21 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2421 1441.4020 1480.0444 Red. masses -- 2.1032 2.3167 5.6589 Frc consts -- 2.4575 2.8359 7.3035 IR Inten -- 1.5175 3.1194 98.2030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 0.04 0.14 0.08 2 6 0.03 -0.05 0.01 -0.07 0.08 -0.04 -0.15 -0.06 -0.07 3 6 0.03 0.05 0.01 0.07 0.08 0.04 -0.15 0.06 -0.07 4 6 0.00 0.01 0.00 0.01 -0.05 0.04 0.04 -0.14 0.08 5 1 0.00 -0.07 -0.03 0.03 0.24 0.13 0.05 0.06 0.01 6 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 0.05 -0.06 0.01 7 6 -0.03 0.21 -0.02 0.14 -0.11 0.11 0.05 0.00 0.02 8 1 -0.21 -0.37 0.16 -0.26 0.35 -0.10 0.08 -0.10 0.05 9 1 0.05 -0.34 -0.25 -0.17 0.30 -0.19 0.13 -0.16 0.09 10 6 -0.03 -0.21 -0.02 -0.14 -0.11 -0.11 0.05 0.00 0.02 11 1 -0.21 0.37 0.16 0.26 0.35 0.10 0.08 0.10 0.05 12 1 0.05 0.34 -0.24 0.17 0.30 0.19 0.13 0.16 0.09 13 1 0.18 0.04 0.16 -0.01 0.07 -0.06 0.12 0.01 -0.11 14 1 0.18 -0.04 0.16 0.01 0.07 0.06 0.12 -0.01 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 -0.04 16 1 0.02 0.01 0.00 0.00 0.01 0.01 -0.43 0.07 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 -0.04 18 1 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.43 -0.07 -0.01 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 20 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.9502 1672.4901 1695.3739 Red. masses -- 4.5389 9.5412 8.4343 Frc consts -- 6.3831 15.7246 14.2834 IR Inten -- 2.8014 13.5492 18.2361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.24 -0.11 0.07 0.43 0.17 0.14 0.19 0.31 2 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 -0.21 -0.13 -0.34 3 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 0.21 -0.13 0.34 4 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 -0.14 0.19 -0.31 5 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 0.04 -0.30 0.00 6 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 -0.04 -0.30 0.00 7 6 -0.06 0.03 -0.06 0.03 0.01 0.01 0.07 -0.01 0.06 8 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 0.14 -0.05 0.04 9 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 0.03 -0.01 0.04 10 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 -0.07 -0.01 -0.06 11 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 -0.14 -0.05 -0.04 12 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 -0.03 -0.01 -0.04 13 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 -0.11 -0.15 -0.08 14 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 0.11 -0.15 0.08 15 6 0.01 0.06 0.00 0.01 -0.33 -0.03 -0.02 0.01 0.00 16 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 0.05 -0.01 -0.04 17 6 0.01 -0.06 0.00 0.01 0.33 -0.03 0.02 0.01 0.00 18 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 -0.05 -0.01 0.04 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3500 2175.7804 2985.5553 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7962 199.8016 0.5080 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 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 0.04 0.00 -0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 0.20 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 -0.20 13 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 15 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 16 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 19 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 20 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 23 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0733 3078.3867 3079.2761 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2904 6.3388 2.0286 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 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 8 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.18 0.53 9 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.18 10 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 11 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.53 12 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.18 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3164.4605 3165.4281 3179.5223 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6999 10.4942 46.0117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.04 2 6 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.00 0.01 0.00 3 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 0.01 0.00 4 6 0.01 0.01 0.01 0.01 0.00 0.01 0.02 0.03 0.04 5 1 0.07 -0.08 0.12 -0.08 0.10 -0.14 0.31 -0.35 0.51 6 1 -0.07 -0.08 -0.12 -0.08 -0.10 -0.14 -0.31 -0.35 -0.51 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 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.09 0.68 -0.07 0.09 0.67 -0.07 -0.02 -0.16 0.02 14 1 -0.09 0.68 0.07 0.09 -0.67 -0.07 0.02 -0.16 -0.02 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 0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8919 3220.1689 3226.9795 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8799 52.8111 86.2461 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 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 6 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 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 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 14 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 1 0.01 -0.02 0.02 0.27 -0.42 0.50 0.27 -0.42 0.50 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 1 0.01 0.02 0.02 -0.28 -0.42 -0.50 0.27 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 -- 1434.835732103.208912772.48046 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85809 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.3 (Joules/Mol) 116.08851 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.84 160.77 163.45 239.38 270.55 (Kelvin) 319.09 347.38 489.67 564.42 643.88 708.42 790.83 839.10 864.10 975.28 1004.76 1053.64 1112.67 1151.49 1153.64 1265.66 1288.89 1401.37 1411.09 1414.17 1431.81 1523.29 1525.67 1541.46 1574.10 1581.99 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.38 1784.69 1879.81 1921.74 2001.96 2002.03 2019.83 2026.14 2073.85 2129.45 2222.84 2406.34 2439.26 3020.49 3130.46 4295.54 4327.94 4429.11 4430.39 4552.95 4554.34 4574.62 4589.54 4633.10 4642.90 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340074D-68 -68.468426 -157.654377 Total V=0 0.421641D+17 16.624943 38.280346 Vib (Bot) 0.351670D-82 -82.453865 -189.857040 Vib (Bot) 1 0.330634D+01 0.519347 1.195841 Vib (Bot) 2 0.183221D+01 0.262976 0.605525 Vib (Bot) 3 0.180142D+01 0.255615 0.588576 Vib (Bot) 4 0.121266D+01 0.083739 0.192817 Vib (Bot) 5 0.106509D+01 0.027387 0.063060 Vib (Bot) 6 0.891217D+00 -0.050017 -0.115167 Vib (Bot) 7 0.811595D+00 -0.090661 -0.208754 Vib (Bot) 8 0.545468D+00 -0.263231 -0.606112 Vib (Bot) 9 0.456896D+00 -0.340183 -0.783300 Vib (Bot) 10 0.383963D+00 -0.415711 -0.957209 Vib (Bot) 11 0.336046D+00 -0.473601 -1.090506 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253150 Vib (Bot) 13 0.260448D+00 -0.584280 -1.345354 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392408 Vib (V=0) 0.436018D+03 2.639504 6.077683 Vib (V=0) 1 0.384393D+01 0.584775 1.346495 Vib (V=0) 2 0.239921D+01 0.380069 0.875141 Vib (V=0) 3 0.236952D+01 0.374661 0.862689 Vib (V=0) 4 0.181170D+01 0.258085 0.594263 Vib (V=0) 5 0.167661D+01 0.224433 0.516776 Vib (V=0) 6 0.152189D+01 0.182384 0.419956 Vib (V=0) 7 0.145325D+01 0.162341 0.373803 Vib (V=0) 8 0.123996D+01 0.093406 0.215076 Vib (V=0) 9 0.117731D+01 0.070892 0.163235 Vib (V=0) 10 0.113042D+01 0.053239 0.122588 Vib (V=0) 11 0.110243D+01 0.042353 0.097521 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103544D+07 6.015123 13.850332 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000111 -0.000006886 -0.000000965 2 6 -0.000000633 -0.000000066 0.000001139 3 6 -0.000003203 0.000000467 -0.000000663 4 6 0.000001077 0.000006781 -0.000000404 5 1 -0.000000151 -0.000000063 0.000000454 6 1 -0.000000476 0.000000097 0.000000348 7 6 -0.000000599 0.000000613 -0.000000217 8 1 -0.000000222 0.000000236 0.000000058 9 1 0.000000169 -0.000000108 0.000000043 10 6 0.000000113 -0.000000841 0.000000335 11 1 -0.000000227 -0.000000102 -0.000000033 12 1 0.000000367 -0.000000048 -0.000000405 13 1 0.000000384 0.000000233 -0.000000411 14 1 -0.000000441 -0.000000367 -0.000000591 15 6 -0.000005625 -0.000005446 0.000003850 16 1 0.000000162 0.000000255 0.000000138 17 6 -0.000000548 0.000006613 0.000003175 18 1 -0.000000296 -0.000000750 0.000000286 19 6 0.000003612 -0.000001850 -0.000003581 20 6 0.000005714 0.000002029 -0.000001320 21 8 0.000000682 -0.000000928 -0.000001886 22 8 0.000000111 -0.000000631 0.000000262 23 8 -0.000000079 0.000000764 0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006886 RMS 0.000002144 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006455 RMS 0.000000956 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 --- -0.06635 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05170 Eigenvalues --- 0.05805 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10411 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14511 0.16723 0.17271 0.25172 Eigenvalues --- 0.30784 0.31501 0.31748 0.32144 0.33624 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37826 0.38936 0.39522 0.40345 Eigenvalues --- 0.40585 0.44244 0.49744 0.53869 0.60799 Eigenvalues --- 0.67285 1.17462 1.18356 Eigenvectors required to have negative eigenvalues: R6 R10 R18 D69 D67 1 -0.57042 -0.57040 0.14524 0.13514 -0.13513 R2 R1 R7 D1 D29 1 -0.12683 0.12595 0.12595 -0.11274 0.11274 Angle between quadratic step and forces= 80.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 -0.00001 -0.00001 2.63249 R2 2.64041 -0.00001 0.00000 -0.00001 -0.00001 2.64040 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 4.08628 0.00000 0.00000 0.00004 0.00004 4.08632 R7 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R8 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 4.08633 0.00000 0.00000 -0.00001 -0.00001 4.08632 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R15 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R16 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R17 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R18 2.66165 0.00000 0.00000 0.00000 0.00000 2.66166 R19 2.81425 -0.00001 0.00000 -0.00002 -0.00002 2.81424 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.81425 -0.00001 0.00000 -0.00002 -0.00002 2.81424 R22 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A3 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A4 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A5 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A6 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A7 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A8 1.65522 0.00000 0.00000 -0.00002 -0.00002 1.65520 A9 1.71111 0.00000 0.00000 -0.00002 -0.00002 1.71110 A10 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A11 2.09391 0.00000 0.00000 0.00000 0.00000 2.09392 A12 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A13 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A14 1.65521 0.00000 0.00000 0.00000 0.00000 1.65520 A15 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A16 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A17 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A18 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A19 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A20 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A21 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A22 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A23 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A24 1.90378 0.00000 0.00000 0.00000 0.00000 1.90377 A25 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A26 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A27 1.87546 0.00000 0.00000 0.00001 0.00001 1.87546 A28 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A29 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A30 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A31 1.54672 0.00000 0.00000 -0.00001 -0.00001 1.54671 A32 1.87758 0.00000 0.00000 0.00000 0.00000 1.87757 A33 1.74572 0.00000 0.00000 -0.00001 -0.00001 1.74572 A34 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A35 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A36 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A37 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A38 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A39 1.74574 0.00000 0.00000 -0.00002 -0.00002 1.74572 A40 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A41 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A42 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A43 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A44 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A45 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A46 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A47 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A48 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A49 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -0.58779 0.00000 0.00000 0.00001 0.00001 -0.58778 D2 2.95359 0.00000 0.00000 -0.00002 -0.00002 2.95357 D3 1.14987 0.00000 0.00000 -0.00001 -0.00001 1.14986 D4 2.72338 0.00000 0.00000 0.00001 0.00001 2.72339 D5 -0.01843 0.00000 0.00000 -0.00002 -0.00002 -0.01845 D6 -1.82215 0.00000 0.00000 -0.00001 -0.00001 -1.82216 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 -2.97273 0.00000 0.00000 0.00000 0.00000 -2.97273 D9 2.97275 0.00000 0.00000 -0.00001 -0.00001 2.97273 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.72212 0.00000 0.00000 0.00002 0.00002 2.72214 D12 -1.54486 0.00000 0.00000 0.00002 0.00002 -1.54484 D13 0.56219 0.00000 0.00000 0.00002 0.00002 0.56220 D14 -0.80491 0.00000 0.00000 0.00005 0.00005 -0.80486 D15 1.21129 0.00000 0.00000 0.00005 0.00005 1.21134 D16 -2.96484 0.00000 0.00000 0.00005 0.00005 -2.96480 D17 0.96546 0.00000 0.00000 0.00002 0.00002 0.96548 D18 2.98166 0.00000 0.00000 0.00002 0.00002 2.98168 D19 -1.19448 0.00000 0.00000 0.00002 0.00002 -1.19446 D20 -1.00407 0.00000 0.00000 0.00005 0.00005 -1.00402 D21 3.05059 0.00000 0.00000 0.00005 0.00005 3.05064 D22 0.94295 0.00000 0.00000 0.00004 0.00004 0.94299 D23 1.10669 0.00000 0.00000 0.00005 0.00005 1.10674 D24 -1.12183 0.00000 0.00000 0.00005 0.00005 -1.12178 D25 3.05371 0.00000 0.00000 0.00004 0.00004 3.05374 D26 -3.12732 0.00000 0.00000 0.00004 0.00004 -3.12728 D27 0.92734 0.00000 0.00000 0.00004 0.00004 0.92739 D28 -1.18030 0.00000 0.00000 0.00003 0.00003 -1.18027 D29 0.58779 0.00000 0.00000 -0.00001 -0.00001 0.58778 D30 -2.72336 0.00000 0.00000 -0.00002 -0.00002 -2.72339 D31 -2.95357 0.00000 0.00000 0.00000 0.00000 -2.95357 D32 0.01846 0.00000 0.00000 -0.00002 -0.00002 0.01845 D33 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D34 1.82218 0.00000 0.00000 -0.00002 -0.00002 1.82216 D35 -0.56224 0.00000 0.00000 0.00004 0.00004 -0.56220 D36 -2.72218 0.00000 0.00000 0.00004 0.00004 -2.72214 D37 1.54480 0.00000 0.00000 0.00004 0.00004 1.54484 D38 2.96476 0.00000 0.00000 0.00003 0.00003 2.96480 D39 0.80482 0.00000 0.00000 0.00003 0.00003 0.80486 D40 -1.21138 0.00000 0.00000 0.00004 0.00004 -1.21134 D41 1.19442 0.00000 0.00000 0.00004 0.00004 1.19446 D42 -0.96552 0.00000 0.00000 0.00004 0.00004 -0.96548 D43 -2.98172 0.00000 0.00000 0.00004 0.00004 -2.98168 D44 -3.05068 0.00000 0.00000 0.00003 0.00003 -3.05064 D45 1.00398 0.00000 0.00000 0.00004 0.00004 1.00402 D46 -0.94303 0.00000 0.00000 0.00004 0.00004 -0.94299 D47 1.12175 0.00000 0.00000 0.00003 0.00003 1.12178 D48 -1.10677 0.00000 0.00000 0.00004 0.00004 -1.10674 D49 -3.05378 0.00000 0.00000 0.00004 0.00004 -3.05374 D50 -0.92743 0.00000 0.00000 0.00004 0.00004 -0.92739 D51 3.12723 0.00000 0.00000 0.00005 0.00005 3.12728 D52 1.18023 0.00000 0.00000 0.00004 0.00004 1.18027 D53 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D54 2.16129 0.00000 0.00000 -0.00004 -0.00004 2.16125 D55 -2.09098 0.00000 0.00000 -0.00005 -0.00005 -2.09103 D56 -2.16121 0.00000 0.00000 -0.00004 -0.00004 -2.16125 D57 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D58 2.03095 0.00000 0.00000 -0.00005 -0.00005 2.03091 D59 2.09107 0.00000 0.00000 -0.00004 -0.00004 2.09103 D60 -2.03086 0.00000 0.00000 -0.00005 -0.00005 -2.03091 D61 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D62 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D63 1.77233 0.00000 0.00000 -0.00005 -0.00005 1.77228 D64 -1.86262 0.00000 0.00000 -0.00003 -0.00003 -1.86265 D65 -1.77225 0.00000 0.00000 -0.00003 -0.00003 -1.77228 D66 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D67 2.64826 0.00000 0.00000 -0.00001 -0.00001 2.64825 D68 1.86271 0.00000 0.00000 -0.00006 -0.00006 1.86265 D69 -2.64819 0.00000 0.00000 -0.00005 -0.00005 -2.64825 D70 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D71 1.94917 0.00000 0.00000 0.00004 0.00004 1.94921 D72 -1.20258 0.00000 0.00000 0.00004 0.00004 -1.20254 D73 -2.68738 0.00000 0.00000 0.00003 0.00003 -2.68735 D74 0.44406 0.00000 0.00000 0.00003 0.00003 0.44409 D75 -0.00571 0.00000 0.00000 0.00005 0.00005 -0.00566 D76 3.12573 0.00000 0.00000 0.00005 0.00005 3.12578 D77 -1.94923 0.00000 0.00000 0.00002 0.00002 -1.94921 D78 1.20252 0.00000 0.00000 0.00002 0.00002 1.20254 D79 0.00565 0.00000 0.00000 0.00001 0.00001 0.00566 D80 -3.12578 0.00000 0.00000 0.00001 0.00001 -3.12578 D81 2.68732 0.00000 0.00000 0.00003 0.00003 2.68735 D82 -0.44411 0.00000 0.00000 0.00002 0.00002 -0.44409 D83 -0.00922 0.00000 0.00000 0.00001 0.00001 -0.00921 D84 3.12433 0.00000 0.00000 0.00002 0.00002 3.12435 D85 0.00924 0.00000 0.00000 -0.00004 -0.00004 0.00921 D86 -3.12431 0.00000 0.00000 -0.00004 -0.00004 -3.12435 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000210 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-3.313709D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4905 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1624 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1624 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1224 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1261 -DE/DX = 0.0 ! ! R14 R(7,10) 1.523 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1224 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1261 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0929 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4085 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4892 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0929 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4892 -DE/DX = 0.0 ! ! R22 R(19,21) 1.409 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2206 -DE/DX = 0.0 ! ! R24 R(20,21) 1.409 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2162 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7314 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3286 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.9215 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.9722 -DE/DX = 0.0 ! ! A6 A(1,2,17) 96.75 -DE/DX = 0.0 ! ! A7 A(7,2,14) 116.257 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.837 -DE/DX = 0.0 ! ! A9 A(14,2,17) 98.0395 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.9213 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.9725 -DE/DX = 0.0 ! ! A12 A(4,3,15) 96.7503 -DE/DX = 0.0 ! ! A13 A(10,3,13) 116.2576 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.8363 -DE/DX = 0.0 ! ! A15 A(13,3,15) 98.0386 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2161 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3286 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7316 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.0826 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.4561 -DE/DX = 0.0 ! ! A21 A(2,7,10) 113.5598 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.4387 -DE/DX = 0.0 ! ! A23 A(8,7,10) 109.9446 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.0784 -DE/DX = 0.0 ! ! A25 A(3,10,7) 113.5599 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.0828 -DE/DX = 0.0 ! ! A27 A(3,10,12) 107.4557 -DE/DX = 0.0 ! ! A28 A(7,10,11) 109.9448 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.0782 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.4389 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.6207 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.5772 -DE/DX = 0.0 ! ! A33 A(3,15,20) 100.0226 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.1486 -DE/DX = 0.0 ! ! A35 A(16,15,20) 120.5091 -DE/DX = 0.0 ! ! A36 A(17,15,20) 106.9983 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.577 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.6199 -DE/DX = 0.0 ! ! A39 A(2,17,19) 100.0233 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.1485 -DE/DX = 0.0 ! ! A41 A(15,17,19) 106.9986 -DE/DX = 0.0 ! ! A42 A(18,17,19) 120.5089 -DE/DX = 0.0 ! ! A43 A(17,19,21) 109.018 -DE/DX = 0.0 ! ! A44 A(17,19,23) 134.7614 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.2185 -DE/DX = 0.0 ! ! A46 A(15,20,21) 109.0181 -DE/DX = 0.0 ! ! A47 A(15,20,22) 134.7614 -DE/DX = 0.0 ! ! A48 A(21,20,22) 116.2183 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9643 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.6778 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.2285 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.8825 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 156.0379 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.0558 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -104.4017 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -170.3248 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 170.3257 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 155.9662 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -88.5141 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 32.211 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -46.1179 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 69.4019 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -169.873 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.3166 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 170.8364 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -68.4386 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.529 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.7862 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) 54.0268 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 63.4087 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -64.2761 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) 174.9646 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -179.1823 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.1329 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) -67.6265 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.6776 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -156.0373 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -169.2271 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.058 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -65.882 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 104.4031 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -32.2141 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -155.9697 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 88.5105 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 169.8685 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 46.1129 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -69.4069 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 68.4353 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.3203 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -170.8401 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.791 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.5238 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) -54.0314 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 64.2717 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -63.4135 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) -174.9688 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.1376 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 179.1772 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) 67.622 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0022 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 123.8329 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -119.8046 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -123.828 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0026 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.3651 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 119.8096 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.3597 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0028 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.003 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 101.547 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) -106.7205 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -101.5423 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0018 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 151.7342 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) 106.7256 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -151.7304 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0021 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) 111.6792 -DE/DX = 0.0 ! ! D72 D(3,15,20,22) -68.9028 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) -153.9755 -DE/DX = 0.0 ! ! D74 D(16,15,20,22) 25.4426 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) -0.327 -DE/DX = 0.0 ! ! D76 D(17,15,20,22) 179.091 -DE/DX = 0.0 ! ! D77 D(2,17,19,21) -111.6828 -DE/DX = 0.0 ! ! D78 D(2,17,19,23) 68.8994 -DE/DX = 0.0 ! ! D79 D(15,17,19,21) 0.3235 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) -179.0942 -DE/DX = 0.0 ! ! D81 D(18,17,19,21) 153.9722 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) -25.4455 -DE/DX = 0.0 ! ! D83 D(17,19,21,20) -0.5284 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) 179.0108 -DE/DX = 0.0 ! ! D85 D(15,20,21,19) 0.5297 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) -179.0098 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RAM1|ZDO|C10H10O3|PW1413|08-Feb-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||p srwendotsopt2||0,1|C,0.9441118724,0.6982176084,1.4293789865|C,1.343296 6447,1.3573334756,0.2688530409|C,1.3435203922,-1.357181707,0.267807658 6|C,0.9442178615,-0.6990280753,1.4288374179|H,0.4885095081,1.253631804 ,2.2632425625|H,0.4886993858,-1.2551580549,2.2622693421|C,2.399148614, 0.7619782768,-0.5985649417|H,2.2967317294,1.1452309318,-1.6485540644|H ,3.3940528535,1.1300160053,-0.2206066859|C,2.3992925726,-0.7609860694, -0.599128026|H,2.2969960059,-1.1434840753,-1.6494034268|H,3.3942489567 ,-1.1291131644,-0.2213927199|H,1.1883913334,-2.4441735594,0.1698565154 |H,1.1880194234,2.4443817611,0.1717610548|C,-0.3021236583,-0.703801743 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68,0.00000093,0.00000189,-0.00000011,0.00000063,-0.00000026,0.00000008 ,-0.00000076,-0.00000039|||@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 15:49:57 2016.