Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4292. 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 24-Feb-2016 ****************************************** %chk=C:\G09W\Scratch\cycloaddition maleic1.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 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=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.72801 0.13519 6.21092 C -0.49155 -0.10023 5.37438 C -1.51299 0.58697 5.92498 C -0.99357 1.29343 7.13892 O 0.37589 0.98982 7.2747 H -0.46339 -0.73491 4.48806 H -2.55518 0.67241 5.61562 O -1.48272 2.02795 7.97619 O 1.88484 -0.23769 6.16093 C -2.62518 1.13383 4.64672 C -1.50442 0.70264 3.83485 C -0.30927 1.30404 3.94802 C -0.05613 2.39924 4.91589 C -1.30939 3.07528 5.44925 C -2.52911 2.2319 5.41343 H -3.54297 0.52924 4.60707 H -1.67559 -0.12605 3.13242 H 0.55578 0.98768 3.34603 H 0.52926 1.96727 5.77537 H -1.11978 3.41143 6.50423 H -3.37011 2.57991 6.03181 H -1.5178 4.00341 4.84665 H 0.59948 3.17555 4.43687 Add virtual bond connecting atoms C10 and H7 Dist= 2.03D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4975 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4093 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2165 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3486 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4975 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4093 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.2165 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0754 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.4495 calculate D2E/DX2 analytically ! ! R12 R(10,15) 1.3427 calculate D2E/DX2 analytically ! ! R13 R(10,16) 1.0997 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3427 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.0997 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4833 calculate D2E/DX2 analytically ! ! R17 R(12,18) 1.1004 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5206 calculate D2E/DX2 analytically ! ! R19 R(13,19) 1.126 calculate D2E/DX2 analytically ! ! R20 R(13,23) 1.1234 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.4833 calculate D2E/DX2 analytically ! ! R22 R(14,20) 1.1234 calculate D2E/DX2 analytically ! ! R23 R(14,22) 1.126 calculate D2E/DX2 analytically ! ! R24 R(15,21) 1.1004 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.2719 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 134.6943 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 117.0338 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.9776 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.6342 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 130.3882 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.9776 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 130.3882 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.6342 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 108.2719 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 134.6943 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.0338 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 107.5011 calculate D2E/DX2 analytically ! ! A14 A(3,7,10) 110.573 calculate D2E/DX2 analytically ! ! A15 A(7,10,11) 109.0658 calculate D2E/DX2 analytically ! ! A16 A(7,10,15) 80.3148 calculate D2E/DX2 analytically ! ! A17 A(7,10,16) 81.4268 calculate D2E/DX2 analytically ! ! A18 A(11,10,15) 120.5155 calculate D2E/DX2 analytically ! ! A19 A(11,10,16) 117.4864 calculate D2E/DX2 analytically ! ! A20 A(15,10,16) 121.9981 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 120.5155 calculate D2E/DX2 analytically ! ! A22 A(10,11,17) 117.4864 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 121.9981 calculate D2E/DX2 analytically ! ! A24 A(11,12,13) 122.5203 calculate D2E/DX2 analytically ! ! A25 A(11,12,18) 121.6595 calculate D2E/DX2 analytically ! ! A26 A(13,12,18) 115.7903 calculate D2E/DX2 analytically ! ! A27 A(12,13,14) 114.612 calculate D2E/DX2 analytically ! ! A28 A(12,13,19) 107.669 calculate D2E/DX2 analytically ! ! A29 A(12,13,23) 109.366 calculate D2E/DX2 analytically ! ! A30 A(14,13,19) 109.3472 calculate D2E/DX2 analytically ! ! A31 A(14,13,23) 108.865 calculate D2E/DX2 analytically ! ! A32 A(19,13,23) 106.6885 calculate D2E/DX2 analytically ! ! A33 A(13,14,15) 114.612 calculate D2E/DX2 analytically ! ! A34 A(13,14,20) 108.865 calculate D2E/DX2 analytically ! ! A35 A(13,14,22) 109.3472 calculate D2E/DX2 analytically ! ! A36 A(15,14,20) 109.366 calculate D2E/DX2 analytically ! ! A37 A(15,14,22) 107.669 calculate D2E/DX2 analytically ! ! A38 A(20,14,22) 106.6885 calculate D2E/DX2 analytically ! ! A39 A(10,15,14) 122.5203 calculate D2E/DX2 analytically ! ! A40 A(10,15,21) 121.6595 calculate D2E/DX2 analytically ! ! A41 A(14,15,21) 115.7903 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) -180.0 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,7,10) -62.6517 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,10) 117.3483 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D18 D(8,4,5,1) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,7,10,11) 35.7486 calculate D2E/DX2 analytically ! ! D20 D(3,7,10,15) -83.3312 calculate D2E/DX2 analytically ! ! D21 D(3,7,10,16) 151.9635 calculate D2E/DX2 analytically ! ! D22 D(7,10,11,12) -82.4086 calculate D2E/DX2 analytically ! ! D23 D(7,10,11,17) 97.6426 calculate D2E/DX2 analytically ! ! D24 D(15,10,11,12) 7.4247 calculate D2E/DX2 analytically ! ! D25 D(15,10,11,17) -172.5241 calculate D2E/DX2 analytically ! ! D26 D(16,10,11,12) -172.5241 calculate D2E/DX2 analytically ! ! D27 D(16,10,11,17) 7.5272 calculate D2E/DX2 analytically ! ! D28 D(7,10,15,14) 108.1641 calculate D2E/DX2 analytically ! ! D29 D(7,10,15,21) -73.908 calculate D2E/DX2 analytically ! ! D30 D(11,10,15,14) 1.6613 calculate D2E/DX2 analytically ! ! D31 D(11,10,15,21) 179.5892 calculate D2E/DX2 analytically ! ! D32 D(16,10,15,14) -178.3923 calculate D2E/DX2 analytically ! ! D33 D(16,10,15,21) -0.4644 calculate D2E/DX2 analytically ! ! D34 D(10,11,12,13) 1.6613 calculate D2E/DX2 analytically ! ! D35 D(10,11,12,18) 179.5892 calculate D2E/DX2 analytically ! ! D36 D(17,11,12,13) -178.3923 calculate D2E/DX2 analytically ! ! D37 D(17,11,12,18) -0.4644 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,14) -18.0632 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,19) 103.8315 calculate D2E/DX2 analytically ! ! D40 D(11,12,13,23) -140.6104 calculate D2E/DX2 analytically ! ! D41 D(18,12,13,14) 163.8956 calculate D2E/DX2 analytically ! ! D42 D(18,12,13,19) -74.2097 calculate D2E/DX2 analytically ! ! D43 D(18,12,13,23) 41.3484 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,15) 24.9653 calculate D2E/DX2 analytically ! ! D45 D(12,13,14,20) 147.7831 calculate D2E/DX2 analytically ! ! D46 D(12,13,14,22) -96.0104 calculate D2E/DX2 analytically ! ! D47 D(19,13,14,15) -96.0104 calculate D2E/DX2 analytically ! ! D48 D(19,13,14,20) 26.8074 calculate D2E/DX2 analytically ! ! D49 D(19,13,14,22) 143.014 calculate D2E/DX2 analytically ! ! D50 D(23,13,14,15) 147.7831 calculate D2E/DX2 analytically ! ! D51 D(23,13,14,20) -89.3991 calculate D2E/DX2 analytically ! ! D52 D(23,13,14,22) 26.8074 calculate D2E/DX2 analytically ! ! D53 D(13,14,15,10) -18.0632 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,21) 163.8956 calculate D2E/DX2 analytically ! ! D55 D(20,14,15,10) -140.6104 calculate D2E/DX2 analytically ! ! D56 D(20,14,15,21) 41.3484 calculate D2E/DX2 analytically ! ! D57 D(22,14,15,10) 103.8315 calculate D2E/DX2 analytically ! ! D58 D(22,14,15,21) -74.2097 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 133 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 0.728007 0.135188 6.210918 2 6 0 -0.491554 -0.100234 5.374383 3 6 0 -1.512985 0.586968 5.924978 4 6 0 -0.993565 1.293433 7.138919 5 8 0 0.375889 0.989821 7.274702 6 1 0 -0.463394 -0.734912 4.488058 7 1 0 -2.555184 0.672409 5.615623 8 8 0 -1.482715 2.027947 7.976188 9 8 0 1.884841 -0.237688 6.160931 10 6 0 -2.625181 1.133825 4.646716 11 6 0 -1.504416 0.702641 3.834846 12 6 0 -0.309275 1.304040 3.948020 13 6 0 -0.056130 2.399235 4.915887 14 6 0 -1.309388 3.075279 5.449247 15 6 0 -2.529114 2.231900 5.413432 16 1 0 -3.542968 0.529236 4.607070 17 1 0 -1.675594 -0.126051 3.132422 18 1 0 0.555776 0.987683 3.346027 19 1 0 0.529257 1.967272 5.775371 20 1 0 -1.119782 3.411434 6.504234 21 1 0 -3.370114 2.579911 6.031814 22 1 0 -1.517805 4.003407 4.846648 23 1 0 0.599483 3.175549 4.436872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497513 0.000000 3 C 2.303891 1.348600 0.000000 4 C 2.273000 2.303891 1.497513 0.000000 5 O 1.409263 2.356245 2.356245 1.409263 0.000000 6 H 2.268206 1.090495 2.216697 3.379693 3.382969 7 H 3.379693 2.216697 1.090495 2.268206 3.382969 8 O 3.403823 3.504419 2.506951 1.216470 2.241472 9 O 1.216470 2.506951 3.504419 3.403823 2.241472 10 C 3.832476 2.569973 1.780445 2.983072 3.991674 11 C 3.309295 2.010142 2.093347 3.395129 3.930728 12 C 2.750068 2.009906 2.423112 3.263465 3.411011 13 C 2.723580 2.578208 2.534759 2.653951 2.781564 14 C 3.657220 3.279991 2.541548 2.475825 3.243698 15 C 3.954873 3.097099 2.000000 2.493178 3.666896 16 H 4.579173 3.208758 2.420959 3.673379 4.762965 17 H 3.914419 2.535548 2.886729 4.304894 4.755232 18 H 2.993996 2.528772 3.330365 4.108524 3.932791 19 H 1.893603 2.340391 2.469489 2.152280 1.796364 20 H 3.772816 3.742064 2.909941 2.214652 2.948704 21 H 4.775285 3.987669 2.726200 2.920393 4.255079 22 H 4.676325 4.262812 3.582580 3.587937 4.308505 23 H 3.522436 3.577715 3.657559 3.658036 3.588966 6 7 8 9 10 6 H 0.000000 7 H 2.761800 0.000000 8 O 4.565026 2.925738 0.000000 9 O 2.925738 4.565026 4.446200 0.000000 10 C 2.861935 1.075446 3.631813 4.951181 0.000000 11 C 1.891288 2.067895 4.348289 4.216865 1.449540 12 C 2.114880 2.867746 4.257599 3.476786 2.424989 13 C 3.189323 3.117183 3.396829 3.502980 2.876410 14 C 4.019595 2.711729 2.740872 4.656752 2.478833 15 C 3.731687 1.572760 2.775656 5.112789 1.342703 16 H 3.331067 1.418941 4.223948 5.697698 1.099742 17 H 1.917782 2.752726 5.304619 4.675577 2.186800 18 H 2.304404 3.863746 5.164880 3.345390 3.439714 19 H 3.153463 3.349025 2.982501 2.616889 3.452387 20 H 4.657037 3.217494 2.052414 4.739377 3.302136 21 H 4.671215 2.115630 2.765417 5.964066 2.136489 22 H 4.867446 3.572537 3.701040 5.593945 3.082329 23 H 4.052657 4.196080 4.263719 4.034193 3.822451 11 12 13 14 15 11 C 0.000000 12 C 1.342703 0.000000 13 C 2.478833 1.483341 0.000000 14 C 2.876410 2.528082 1.520580 0.000000 15 C 2.424989 2.817099 2.528082 1.483341 0.000000 16 H 2.186800 3.389903 3.968665 3.490054 2.139436 17 H 1.099742 2.139436 3.490054 3.968665 3.389903 18 H 2.136489 1.100358 2.198037 3.501489 3.916476 19 H 3.082329 2.117127 1.126048 2.171325 3.091062 20 H 3.822451 3.410610 2.163041 1.123364 2.137139 21 H 3.439714 3.916476 3.501489 2.198037 1.100358 22 H 3.452387 3.091062 2.171325 1.126048 2.117127 23 H 3.302136 2.137139 1.123364 2.163041 3.410610 16 17 18 19 20 16 H 0.000000 17 H 2.468011 0.000000 18 H 4.312784 2.503006 0.000000 19 H 4.473913 4.028467 2.619544 0.000000 20 H 4.216412 4.918520 4.319297 2.310016 0.000000 21 H 2.503006 4.312784 5.016099 3.955526 2.445119 22 H 4.028467 4.473913 3.955526 3.032958 1.804563 23 H 4.918520 4.216412 2.445119 1.804563 2.699167 21 22 23 21 H 0.000000 22 H 2.619544 0.000000 23 H 4.319297 2.310016 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 -1.868792 -0.258503 -0.211644 2 6 0 -0.665340 -0.876705 -0.853574 3 6 0 0.276531 0.080134 -0.980295 4 6 0 -0.281313 1.354203 -0.425226 5 8 0 -1.590247 1.101357 0.031699 6 1 0 -0.645309 -1.929755 -1.136177 7 1 0 1.283551 0.029757 -1.395690 8 8 0 0.139451 2.488422 -0.297534 9 8 0 -2.965807 -0.666182 0.120253 10 6 0 1.894212 -0.647236 -0.825290 11 6 0 1.077367 -1.756803 -0.374965 12 6 0 0.316326 -1.640746 0.725125 13 6 0 0.236940 -0.385238 1.511063 14 6 0 1.370919 0.594922 1.255051 15 6 0 2.018206 0.457678 -0.072535 16 1 0 2.399008 -0.750101 -1.796903 17 1 0 1.109836 -2.683668 -0.965982 18 1 0 -0.315871 -2.468496 1.080014 19 1 0 -0.745250 0.108793 1.267708 20 1 0 0.979889 1.641472 1.372420 21 1 0 2.638538 1.308169 -0.392913 22 1 0 2.167122 0.457356 2.039348 23 1 0 0.210963 -0.632545 2.606559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3526744 1.0243860 0.7819741 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 490.5347755662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.372285522781 A.U. after 23 cycles NFock= 22 Conv=0.82D-08 -V/T= 1.0078 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=1.25D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.89D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.47D-04 Max=1.28D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.93D-04 Max=3.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.31D-05 Max=5.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.39D-06 Max=1.30D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.39D-06 Max=3.45D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=6.15D-07 Max=8.25D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 60 RMS=1.41D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 24 RMS=2.87D-08 Max=3.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=7.15D-09 Max=9.32D-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 -- -1.69200 -1.50291 -1.45178 -1.37780 -1.27376 Alpha occ. eigenvalues -- -1.25065 -1.15560 -0.96032 -0.93509 -0.88001 Alpha occ. eigenvalues -- -0.81514 -0.80459 -0.70795 -0.69300 -0.67331 Alpha occ. eigenvalues -- -0.65250 -0.62447 -0.59974 -0.59190 -0.57275 Alpha occ. eigenvalues -- -0.56358 -0.55347 -0.54694 -0.52234 -0.51680 Alpha occ. eigenvalues -- -0.48151 -0.47223 -0.45768 -0.45287 -0.43230 Alpha occ. eigenvalues -- -0.43073 -0.42142 -0.33697 -0.31541 Alpha virt. eigenvalues -- -0.03734 -0.01785 0.02613 0.05017 0.05456 Alpha virt. eigenvalues -- 0.06631 0.08593 0.09594 0.10535 0.10857 Alpha virt. eigenvalues -- 0.11819 0.12524 0.12855 0.13255 0.13397 Alpha virt. eigenvalues -- 0.14707 0.14894 0.15161 0.15498 0.15664 Alpha virt. eigenvalues -- 0.16028 0.16502 0.16927 0.17818 0.18173 Alpha virt. eigenvalues -- 0.19414 0.22594 0.22835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.664795 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.208462 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.333557 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.643175 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.264177 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821430 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.717538 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.273512 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.254991 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.051447 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.197733 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.088703 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.186401 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.152061 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205911 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841057 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.855256 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856006 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.876270 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.868871 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.843760 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902475 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892410 Mulliken charges: 1 1 C 0.335205 2 C -0.208462 3 C -0.333557 4 C 0.356825 5 O -0.264177 6 H 0.178570 7 H 0.282462 8 O -0.273512 9 O -0.254991 10 C -0.051447 11 C -0.197733 12 C -0.088703 13 C -0.186401 14 C -0.152061 15 C -0.205911 16 H 0.158943 17 H 0.144744 18 H 0.143994 19 H 0.123730 20 H 0.131129 21 H 0.156240 22 H 0.097525 23 H 0.107590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.335205 2 C -0.029892 3 C -0.333557 4 C 0.356825 5 O -0.264177 8 O -0.273512 9 O -0.254991 10 C 0.389957 11 C -0.052989 12 C 0.055290 13 C 0.044920 14 C 0.076592 15 C -0.049671 APT charges: 1 1 C 0.335205 2 C -0.208462 3 C -0.333557 4 C 0.356825 5 O -0.264177 6 H 0.178570 7 H 0.282462 8 O -0.273512 9 O -0.254991 10 C -0.051447 11 C -0.197733 12 C -0.088703 13 C -0.186401 14 C -0.152061 15 C -0.205911 16 H 0.158943 17 H 0.144744 18 H 0.143994 19 H 0.123730 20 H 0.131129 21 H 0.156240 22 H 0.097525 23 H 0.107590 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.335205 2 C -0.029892 3 C -0.333557 4 C 0.356825 5 O -0.264177 8 O -0.273512 9 O -0.254991 10 C 0.389957 11 C -0.052989 12 C 0.055290 13 C 0.044920 14 C 0.076592 15 C -0.049671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4521 Y= -3.3537 Z= -0.8887 Tot= 5.6443 N-N= 4.905347755662D+02 E-N=-8.811886472406D+02 KE=-4.769734026291D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 96.434 27.314 92.972 -11.644 8.972 54.755 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 -0.001764960 -0.020336454 -0.000472876 2 6 0.068266685 -0.077334817 0.057687592 3 6 0.072393829 -0.100920135 0.205008946 4 6 -0.009220180 -0.029613114 0.020553863 5 8 0.000795583 -0.016155268 0.030944017 6 1 0.012237222 -0.039116613 0.018685804 7 1 -0.028433541 -0.141723638 0.182274538 8 8 -0.002312356 -0.001492994 0.019870772 9 8 0.005099730 -0.002230334 0.001263043 10 6 -0.053384271 0.069898055 -0.214892297 11 6 -0.056338136 0.036510542 -0.151592694 12 6 0.035335221 0.051997388 -0.045019962 13 6 0.004045522 0.030863824 -0.021118694 14 6 -0.002109595 0.024667385 -0.019822056 15 6 -0.028707328 0.159611835 -0.019990773 16 1 -0.027622898 -0.004305769 -0.022850880 17 1 -0.004752288 0.001991971 -0.007341754 18 1 0.001784074 0.002078800 -0.004326738 19 1 0.015224742 0.037790554 -0.025663859 20 1 0.000859152 0.012660158 -0.004312007 21 1 -0.001620126 0.003154845 0.002102405 22 1 0.000286592 0.000947896 -0.000483725 23 1 -0.000062674 0.001055881 -0.000502666 ------------------------------------------------------------------- Cartesian Forces: Max 0.214892297 RMS 0.060367861 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 1.278924174 RMS 0.149246582 Search for a saddle point. Step number 1 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20680 -0.08848 -0.04060 -0.02338 -0.00664 Eigenvalues --- 0.00019 0.00248 0.00908 0.01840 0.02229 Eigenvalues --- 0.02679 0.02915 0.03020 0.03786 0.03858 Eigenvalues --- 0.04141 0.04639 0.05184 0.06229 0.06938 Eigenvalues --- 0.07914 0.08187 0.08489 0.10008 0.11961 Eigenvalues --- 0.12026 0.13537 0.14169 0.14414 0.17514 Eigenvalues --- 0.18278 0.21001 0.22315 0.23889 0.24540 Eigenvalues --- 0.27462 0.28968 0.31434 0.31838 0.32416 Eigenvalues --- 0.32739 0.32919 0.35791 0.36090 0.36321 Eigenvalues --- 0.36671 0.37606 0.38279 0.39693 0.41364 Eigenvalues --- 0.41589 0.43443 0.45899 0.48917 0.58705 Eigenvalues --- 0.67906 0.73374 0.78298 0.90041 1.18583 Eigenvalues --- 1.20072 2.19720 8.61065 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 -0.54937 -0.47728 -0.44321 0.17627 0.16737 D23 D22 A16 A15 A9 1 0.16292 0.16100 -0.15625 0.14145 0.09226 RFO step: Lambda0=1.315667380D-03 Lambda=-5.01786425D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.14639768 RMS(Int)= 0.00638134 Iteration 2 RMS(Cart)= 0.01320463 RMS(Int)= 0.00093191 Iteration 3 RMS(Cart)= 0.00013156 RMS(Int)= 0.00093030 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00093030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82989 0.00073 0.00000 -0.01288 -0.01280 2.81709 R2 2.66312 0.00293 0.00000 -0.01020 -0.01042 2.65270 R3 2.29880 0.00548 0.00000 0.00051 0.00051 2.29930 R4 2.54848 0.10060 0.00000 -0.01613 -0.01599 2.53249 R5 2.06074 0.00789 0.00000 -0.00767 -0.00767 2.05307 R6 2.82989 0.02933 0.00000 -0.02141 -0.02129 2.80860 R7 2.06074 0.26185 0.00000 0.07558 0.07558 2.13632 R8 2.66312 0.00791 0.00000 0.02226 0.02215 2.68527 R9 2.29880 0.01370 0.00000 -0.00225 -0.00225 2.29654 R10 2.03230 0.67438 0.00000 0.16895 0.16895 2.20124 R11 2.73923 0.06601 0.00000 0.03025 0.03026 2.76950 R12 2.53734 0.13479 0.00000 -0.00377 -0.00369 2.53365 R13 2.07821 0.02624 0.00000 0.00283 0.00283 2.08105 R14 2.53734 0.08053 0.00000 -0.02596 -0.02603 2.51131 R15 2.07821 0.00393 0.00000 0.00405 0.00405 2.08226 R16 2.80311 0.03225 0.00000 -0.01853 -0.01861 2.78450 R17 2.07938 0.00317 0.00000 -0.00430 -0.00430 2.07508 R18 2.87348 0.01147 0.00000 0.01223 0.01222 2.88570 R19 2.12792 -0.02617 0.00000 0.00075 0.00075 2.12867 R20 2.12285 0.00091 0.00000 0.00096 0.00096 2.12381 R21 2.80311 0.04298 0.00000 0.00130 0.00136 2.80447 R22 2.12285 -0.00012 0.00000 -0.00298 -0.00298 2.11987 R23 2.12792 0.00099 0.00000 -0.00010 -0.00010 2.12782 R24 2.07938 0.00342 0.00000 -0.00399 -0.00399 2.07539 A1 1.88970 0.00411 0.00000 -0.01084 -0.01100 1.87870 A2 2.35086 -0.00100 0.00000 0.00863 0.00861 2.35947 A3 2.04263 -0.00311 0.00000 0.00221 0.00221 2.04483 A4 1.88456 0.01086 0.00000 0.01290 0.01199 1.89655 A5 2.12292 -0.02769 0.00000 0.02034 0.01912 2.14204 A6 2.27570 0.01683 0.00000 -0.03324 -0.03393 2.24178 A7 1.88456 -0.04454 0.00000 0.00348 0.00330 1.88786 A8 2.27570 0.12111 0.00000 -0.14393 -0.14406 2.13165 A9 2.12292 -0.07657 0.00000 0.14045 0.13974 2.26265 A10 1.88970 0.02293 0.00000 -0.01041 -0.01054 1.87916 A11 2.35086 -0.00344 0.00000 0.02317 0.02312 2.37398 A12 2.04263 -0.01949 0.00000 -0.01276 -0.01284 2.02978 A13 1.87625 0.00665 0.00000 0.00486 0.00437 1.88062 A14 1.92986 1.27892 0.00000 0.05600 0.05600 1.98587 A15 1.90356 0.25393 0.00000 -0.00834 -0.00820 1.89535 A16 1.40176 0.12649 0.00000 0.00133 0.00129 1.40305 A17 1.42116 -0.22693 0.00000 0.01040 0.01042 1.43159 A18 2.10339 -0.05091 0.00000 0.00915 0.00922 2.11262 A19 2.05052 0.04339 0.00000 -0.00346 -0.00349 2.04704 A20 2.12927 0.00765 0.00000 -0.00569 -0.00575 2.12352 A21 2.10339 0.00999 0.00000 0.01486 0.01478 2.11817 A22 2.05052 -0.00726 0.00000 -0.00213 -0.00224 2.04829 A23 2.12927 -0.00277 0.00000 -0.01276 -0.01287 2.11640 A24 2.13838 0.02121 0.00000 -0.01893 -0.01904 2.11934 A25 2.12336 -0.01044 0.00000 0.00186 0.00183 2.12519 A26 2.02092 -0.00983 0.00000 0.01643 0.01638 2.03730 A27 2.00036 -0.02497 0.00000 0.00571 0.00560 2.00596 A28 1.87918 0.02403 0.00000 -0.00752 -0.00753 1.87165 A29 1.90880 -0.00102 0.00000 -0.01054 -0.01063 1.89816 A30 1.90847 0.01964 0.00000 0.01807 0.01796 1.92643 A31 1.90005 -0.00171 0.00000 -0.00826 -0.00810 1.89195 A32 1.86207 -0.01540 0.00000 0.00255 0.00253 1.86459 A33 2.00036 0.04585 0.00000 0.01320 0.01309 2.01345 A34 1.90005 0.02211 0.00000 0.00387 0.00386 1.90391 A35 1.90847 -0.04781 0.00000 -0.00528 -0.00522 1.90325 A36 1.90880 -0.01160 0.00000 -0.00877 -0.00886 1.89994 A37 1.87918 -0.01362 0.00000 0.00167 0.00177 1.88095 A38 1.86207 0.00168 0.00000 -0.00611 -0.00613 1.85594 A39 2.13838 -0.00287 0.00000 -0.03331 -0.03326 2.10512 A40 2.12336 0.00609 0.00000 0.03964 0.03937 2.16273 A41 2.02092 -0.00439 0.00000 -0.00725 -0.00744 2.01348 D1 0.00000 0.01977 0.00000 0.06114 0.06050 0.06050 D2 3.14159 0.04774 0.00000 -0.01057 -0.01392 3.12768 D3 3.14159 -0.00816 0.00000 0.03718 0.03823 -3.10336 D4 0.00000 0.01981 0.00000 -0.03453 -0.03619 -0.03619 D5 0.00000 -0.00504 0.00000 -0.04538 -0.04466 -0.04466 D6 3.14159 0.01725 0.00000 -0.02626 -0.02702 3.11457 D7 0.00000 -0.02525 0.00000 -0.04999 -0.04981 -0.04981 D8 3.14159 0.08743 0.00000 -0.00108 -0.00554 3.13605 D9 3.14159 -0.05652 0.00000 0.03018 0.03013 -3.11146 D10 0.00000 0.05616 0.00000 0.07908 0.07440 0.07440 D11 0.00000 0.02283 0.00000 0.02319 0.02281 0.02281 D12 3.14159 0.04871 0.00000 0.04748 0.04945 -3.09215 D13 3.14159 -0.07797 0.00000 -0.02056 -0.02588 3.11572 D14 0.00000 -0.05209 0.00000 0.00373 0.00076 0.00076 D15 -1.09348 -0.12214 0.00000 -0.16191 -0.16191 -1.25539 D16 2.04811 0.00374 0.00000 -0.10728 -0.10728 1.94084 D17 0.00000 -0.00997 0.00000 0.01567 0.01563 0.01563 D18 3.14159 -0.03062 0.00000 -0.00371 -0.00500 3.13659 D19 0.62393 -0.09372 0.00000 -0.00847 -0.00843 0.61550 D20 -1.45440 -0.07709 0.00000 -0.01858 -0.01858 -1.47299 D21 2.65226 -0.11784 0.00000 -0.00891 -0.00895 2.64332 D22 -1.43830 -0.20916 0.00000 -0.00518 -0.00536 -1.44366 D23 1.70418 -0.16955 0.00000 0.02074 0.02079 1.72498 D24 0.12959 0.07588 0.00000 -0.00533 -0.00555 0.12404 D25 -3.01111 0.11549 0.00000 0.02059 0.02060 -2.99051 D26 -3.01111 -0.08886 0.00000 -0.01190 -0.01217 -3.02328 D27 0.13137 -0.04926 0.00000 0.01402 0.01398 0.14536 D28 1.88782 0.27636 0.00000 -0.00103 -0.00094 1.88687 D29 -1.28994 0.23579 0.00000 -0.03300 -0.03325 -1.32319 D30 0.02899 -0.08993 0.00000 0.00793 0.00790 0.03690 D31 3.13442 -0.13051 0.00000 -0.02404 -0.02440 3.11002 D32 -3.11353 0.08242 0.00000 0.01480 0.01482 -3.09872 D33 -0.00811 0.04184 0.00000 -0.01717 -0.01748 -0.02559 D34 0.02899 -0.03116 0.00000 0.01488 0.01484 0.04383 D35 3.13442 0.00159 0.00000 -0.00703 -0.00685 3.12757 D36 -3.11353 -0.07259 0.00000 -0.01223 -0.01232 -3.12586 D37 -0.00811 -0.03984 0.00000 -0.03414 -0.03401 -0.04212 D38 -0.31526 -0.00090 0.00000 -0.02352 -0.02327 -0.33853 D39 1.81220 0.02553 0.00000 -0.00212 -0.00204 1.81017 D40 -2.45411 0.01983 0.00000 -0.00867 -0.00851 -2.46263 D41 2.86052 -0.03180 0.00000 -0.00258 -0.00238 2.85813 D42 -1.29520 -0.00537 0.00000 0.01882 0.01885 -1.27636 D43 0.72167 -0.01107 0.00000 0.01227 0.01237 0.73404 D44 0.43573 -0.00097 0.00000 0.03173 0.03192 0.46764 D45 2.57930 0.03301 0.00000 0.03252 0.03259 2.61189 D46 -1.67570 0.02092 0.00000 0.02446 0.02453 -1.65116 D47 -1.67570 -0.02964 0.00000 0.02410 0.02420 -1.65149 D48 0.46788 0.00434 0.00000 0.02489 0.02488 0.49276 D49 2.49607 -0.00775 0.00000 0.01683 0.01682 2.51288 D50 2.57930 -0.02114 0.00000 0.01566 0.01581 2.59511 D51 -1.56031 0.01284 0.00000 0.01645 0.01648 -1.54383 D52 0.46788 0.00075 0.00000 0.00839 0.00842 0.47630 D53 -0.31526 0.04536 0.00000 -0.01692 -0.01679 -0.33205 D54 2.86052 0.08352 0.00000 0.01235 0.01190 2.87241 D55 -2.45411 -0.00720 0.00000 -0.02462 -0.02430 -2.47841 D56 0.72167 0.03096 0.00000 0.00465 0.00439 0.72605 D57 1.81220 0.00425 0.00000 -0.01373 -0.01345 1.79876 D58 -1.29520 0.04240 0.00000 0.01553 0.01524 -1.27997 Item Value Threshold Converged? Maximum Force 1.278924 0.000450 NO RMS Force 0.149247 0.000300 NO Maximum Displacement 0.639400 0.001800 NO RMS Displacement 0.151643 0.001200 NO Predicted change in Energy=-1.751351D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728379 -0.092975 6.250017 2 6 0 -0.559826 -0.265583 5.519926 3 6 0 -1.461168 0.582465 6.034087 4 6 0 -0.826513 1.300502 7.170117 5 8 0 0.515170 0.843965 7.273347 6 1 0 -0.667405 -0.930605 4.667567 7 1 0 -2.519775 0.645061 5.642369 8 8 0 -1.180933 2.120964 7.993604 9 8 0 1.841669 -0.576044 6.162365 10 6 0 -2.603683 1.144291 4.593274 11 6 0 -1.426343 0.772908 3.803467 12 6 0 -0.275556 1.425663 3.928576 13 6 0 -0.113440 2.516897 4.905361 14 6 0 -1.418230 3.136670 5.400610 15 6 0 -2.601361 2.241524 5.363780 16 1 0 -3.486393 0.489705 4.522045 17 1 0 -1.540110 -0.052443 3.082355 18 1 0 0.614255 1.144770 3.349675 19 1 0 0.478430 2.105049 5.770777 20 1 0 -1.274318 3.504411 6.450591 21 1 0 -3.465303 2.579257 5.951734 22 1 0 -1.654146 4.043904 4.776806 23 1 0 0.510687 3.327937 4.440857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490738 0.000000 3 C 2.301513 1.340136 0.000000 4 C 2.281677 2.290606 1.486246 0.000000 5 O 1.403751 2.336920 2.347351 1.420984 0.000000 6 H 2.270239 1.086436 2.187880 3.356473 3.367146 7 H 3.385918 2.164640 1.130491 2.372921 3.451165 8 O 3.403982 3.492917 2.507034 1.215279 2.241933 9 O 1.216739 2.505253 3.502475 3.414115 2.238371 10 C 3.921513 2.650242 1.922740 3.134144 4.123133 11 C 3.373158 2.185303 2.239005 3.460128 3.976756 12 C 2.950125 2.339555 2.559264 3.290411 3.485844 13 C 3.054209 2.884293 2.613889 2.667810 2.966683 14 C 3.969890 3.510900 2.631938 2.617785 3.535771 15 C 4.162027 3.236948 2.121751 2.701567 3.913104 16 H 4.592353 3.182927 2.529113 3.839875 4.869052 17 H 3.896379 2.635932 3.020275 4.364571 4.753118 18 H 3.155476 2.842103 3.439423 4.086055 3.936433 19 H 2.263505 2.600154 2.479846 2.075651 1.961989 20 H 4.122161 3.948353 2.957390 2.361241 3.310161 21 H 4.981643 4.089177 2.830286 3.175356 4.538949 22 H 4.996053 4.507931 3.687757 3.733520 4.601984 23 H 3.875963 3.901766 3.736872 3.653417 3.767378 6 7 8 9 10 6 H 0.000000 7 H 2.619969 0.000000 8 O 4.542941 3.082060 0.000000 9 O 2.942038 4.558913 4.445606 0.000000 10 C 2.838994 1.164849 3.813182 5.018242 0.000000 11 C 2.055386 2.143245 4.408484 4.250174 1.465554 12 C 2.500330 2.929666 4.222274 3.671415 2.437451 13 C 3.499813 3.136463 3.291436 3.868953 2.860552 14 C 4.200454 2.734952 2.794922 4.999146 2.454927 15 C 3.779855 1.622640 2.991342 5.321367 1.340748 16 H 3.159930 1.487821 4.475251 5.675801 1.101242 17 H 2.011387 2.828414 5.382664 4.604025 2.201417 18 H 2.772485 3.915137 5.073631 3.518377 3.449878 19 H 3.427128 3.337258 2.773933 3.033154 3.436421 20 H 4.818390 3.221842 2.074497 5.142233 3.284357 21 H 4.668667 2.175050 3.098002 6.177722 2.155674 22 H 5.072606 3.612568 3.777489 5.956880 3.056642 23 H 4.424305 4.221985 4.115869 4.469471 3.806684 11 12 13 14 15 11 C 0.000000 12 C 1.328929 0.000000 13 C 2.445278 1.473493 0.000000 14 C 2.852771 2.529848 1.527045 0.000000 15 C 2.443783 2.852158 2.544746 1.484063 0.000000 16 H 2.200083 3.396719 3.953891 3.472117 2.135572 17 H 1.101885 2.121317 3.458359 3.944566 3.404914 18 H 2.123264 1.098086 2.198280 3.507848 3.949643 19 H 3.045171 2.103274 1.126442 2.190567 3.109564 20 H 3.806768 3.417495 2.170381 1.121786 2.130043 21 H 3.469193 3.949485 3.511947 2.192021 1.098248 22 H 3.420335 3.078179 2.173028 1.125993 2.119040 23 H 3.269025 2.121145 1.123871 2.162968 3.423000 16 17 18 19 20 16 H 0.000000 17 H 2.480857 0.000000 18 H 4.314960 2.479126 0.000000 19 H 4.459652 3.994607 2.608126 0.000000 20 H 4.207257 4.905799 4.330161 2.343606 0.000000 21 H 2.531932 4.343449 5.046906 3.976261 2.430058 22 H 4.006789 4.434437 3.948078 3.048773 1.799132 23 H 4.902938 4.180701 2.442871 1.806981 2.693774 21 22 23 21 H 0.000000 22 H 2.608819 0.000000 23 H 4.318770 2.304772 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 -1.969160 -0.342952 -0.151805 2 6 0 -0.794231 -0.872691 -0.900950 3 6 0 0.121710 0.099963 -1.005648 4 6 0 -0.438419 1.332000 -0.391427 5 8 0 -1.730176 1.015504 0.108964 6 1 0 -0.717967 -1.909263 -1.217250 7 1 0 1.110251 -0.058942 -1.530574 8 8 0 -0.073461 2.482587 -0.250515 9 8 0 -3.025945 -0.805295 0.235363 10 6 0 1.852171 -0.735591 -0.940173 11 6 0 1.085584 -1.770795 -0.241214 12 6 0 0.505632 -1.529741 0.929940 13 6 0 0.559918 -0.196115 1.554181 14 6 0 1.669510 0.714137 1.032538 15 6 0 2.112676 0.443608 -0.357736 16 1 0 2.207180 -0.969635 -1.956011 17 1 0 1.030777 -2.765298 -0.712499 18 1 0 -0.081049 -2.296446 1.453162 19 1 0 -0.446849 0.285373 1.401009 20 1 0 1.332384 1.781650 1.104410 21 1 0 2.705735 1.240597 -0.825966 22 1 0 2.568306 0.619924 1.704215 23 1 0 0.695541 -0.321272 2.662796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3415408 0.9374390 0.7373865 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 482.9452820173 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998520 0.027576 -0.044049 -0.016056 Ang= 6.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.205120056275 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0043 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 -0.002403675 -0.009701762 -0.000814858 2 6 0.045040955 -0.050553799 0.028980965 3 6 0.055118422 -0.095261054 0.149311236 4 6 -0.002855997 -0.016845797 0.014433648 5 8 0.000632449 -0.002973963 0.017508097 6 1 0.006028381 -0.020214496 0.007865406 7 1 -0.000509105 -0.094796628 0.144775373 8 8 -0.000644310 0.000706952 0.014253934 9 8 0.004793171 -0.001553579 0.000464207 10 6 -0.047230706 0.053101382 -0.168847232 11 6 -0.039849672 0.019670366 -0.096120112 12 6 0.022740999 0.027923247 -0.024389221 13 6 0.001556559 0.022191927 -0.007977366 14 6 0.001609471 0.013258075 -0.009610722 15 6 -0.029206509 0.128025660 -0.031534026 16 1 -0.019420244 -0.004071791 -0.020080828 17 1 -0.004222168 0.001570256 -0.003285009 18 1 0.002469925 0.000764715 -0.002335485 19 1 0.008467839 0.019146412 -0.011995891 20 1 0.000434579 0.008161649 -0.001619284 21 1 -0.002717363 0.000088775 0.001196479 22 1 -0.000356412 0.000060647 -0.001022519 23 1 0.000523411 0.001302806 0.000843207 ------------------------------------------------------------------- Cartesian Forces: Max 0.168847232 RMS 0.044829443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752364945 RMS 0.090859163 Search for a saddle point. Step number 2 out of a maximum of 133 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 --- -0.20588 -0.07482 -0.05384 -0.01891 -0.00401 Eigenvalues --- 0.00212 0.00863 0.00957 0.01914 0.02461 Eigenvalues --- 0.02825 0.02936 0.03430 0.03787 0.03907 Eigenvalues --- 0.04272 0.04762 0.05441 0.06228 0.07138 Eigenvalues --- 0.08186 0.08388 0.08934 0.10015 0.11940 Eigenvalues --- 0.12023 0.13530 0.14165 0.14489 0.17464 Eigenvalues --- 0.18224 0.21144 0.22307 0.24173 0.24530 Eigenvalues --- 0.27464 0.29154 0.31438 0.31835 0.32514 Eigenvalues --- 0.32742 0.32984 0.35804 0.36093 0.36322 Eigenvalues --- 0.36747 0.37604 0.38281 0.39783 0.41441 Eigenvalues --- 0.41572 0.43772 0.46142 0.48905 0.58754 Eigenvalues --- 0.70137 0.73401 0.78197 0.89121 1.18584 Eigenvalues --- 1.20081 2.22885 8.73466 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 -0.54934 -0.47983 -0.44349 0.19346 0.19224 D22 D23 A16 A15 A14 1 0.16161 0.16104 -0.15874 0.14107 -0.08655 RFO step: Lambda0=2.077583634D-03 Lambda=-2.65200200D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.09092546 RMS(Int)= 0.00346397 Iteration 2 RMS(Cart)= 0.01116171 RMS(Int)= 0.00152791 Iteration 3 RMS(Cart)= 0.00010709 RMS(Int)= 0.00152747 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00152747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81709 0.00199 0.00000 0.00994 0.00987 2.82695 R2 2.65270 0.00386 0.00000 -0.00331 -0.00390 2.64881 R3 2.29930 0.00497 0.00000 0.00043 0.00043 2.29973 R4 2.53249 0.07119 0.00000 -0.02326 -0.02286 2.50963 R5 2.05307 0.00561 0.00000 -0.00419 -0.00419 2.04887 R6 2.80860 0.02151 0.00000 0.01057 0.01102 2.81962 R7 2.13632 0.19025 0.00000 0.14838 0.14838 2.28470 R8 2.68527 0.00355 0.00000 -0.00489 -0.00509 2.68018 R9 2.29654 0.01032 0.00000 0.00127 0.00127 2.29781 R10 2.20124 0.47171 0.00000 0.13333 0.13333 2.33458 R11 2.76950 0.03486 0.00000 -0.02404 -0.02393 2.74556 R12 2.53365 0.09526 0.00000 -0.00452 -0.00443 2.52922 R13 2.08105 0.01929 0.00000 0.00801 0.00801 2.08906 R14 2.51131 0.05304 0.00000 -0.00147 -0.00145 2.50986 R15 2.08226 0.00141 0.00000 -0.00923 -0.00923 2.07303 R16 2.78450 0.02521 0.00000 0.00809 0.00803 2.79253 R17 2.07508 0.00304 0.00000 0.00149 0.00149 2.07657 R18 2.88570 0.00656 0.00000 -0.00010 -0.00025 2.88545 R19 2.12867 -0.01177 0.00000 0.00480 0.00480 2.13347 R20 2.12381 0.00088 0.00000 -0.00013 -0.00013 2.12367 R21 2.80447 0.02537 0.00000 -0.00992 -0.00992 2.79456 R22 2.11987 0.00122 0.00000 0.00046 0.00046 2.12033 R23 2.12782 0.00069 0.00000 0.00115 0.00115 2.12897 R24 2.07539 0.00281 0.00000 -0.00038 -0.00038 2.07501 A1 1.87870 0.00281 0.00000 -0.00094 -0.00099 1.87771 A2 2.35947 -0.00032 0.00000 -0.00153 -0.00162 2.35785 A3 2.04483 -0.00272 0.00000 0.00287 0.00279 2.04762 A4 1.89655 0.00485 0.00000 0.01025 0.01086 1.90741 A5 2.14204 -0.01387 0.00000 -0.00109 -0.00199 2.14004 A6 2.24178 0.00986 0.00000 -0.01137 -0.01169 2.23009 A7 1.88786 -0.02894 0.00000 -0.01133 -0.01243 1.87543 A8 2.13165 0.06834 0.00000 0.10038 0.09632 2.22797 A9 2.26265 -0.04179 0.00000 -0.08346 -0.08591 2.17674 A10 1.87916 0.01448 0.00000 0.01149 0.01208 1.89124 A11 2.37398 -0.00125 0.00000 -0.00962 -0.01037 2.36362 A12 2.02978 -0.01349 0.00000 -0.00091 -0.00159 2.02819 A13 1.88062 0.00605 0.00000 -0.00863 -0.00878 1.87184 A14 1.98587 0.75236 0.00000 0.10421 0.10421 2.09007 A15 1.89535 0.12631 0.00000 -0.05860 -0.05740 1.83795 A16 1.40305 0.09367 0.00000 -0.02223 -0.01980 1.38325 A17 1.43159 -0.12695 0.00000 0.03017 0.02982 1.46141 A18 2.11262 -0.03225 0.00000 0.06598 0.06547 2.17808 A19 2.04704 0.02362 0.00000 -0.01120 -0.01131 2.03572 A20 2.12352 0.00810 0.00000 -0.05457 -0.05464 2.06888 A21 2.11817 0.00367 0.00000 -0.04857 -0.04906 2.06911 A22 2.04829 -0.00413 0.00000 0.04641 0.04628 2.09457 A23 2.11640 -0.00001 0.00000 0.00119 0.00111 2.11751 A24 2.11934 0.01499 0.00000 0.01288 0.01207 2.13141 A25 2.12519 -0.00715 0.00000 -0.00644 -0.00634 2.11885 A26 2.03730 -0.00689 0.00000 -0.00807 -0.00787 2.02943 A27 2.00596 -0.01502 0.00000 0.01536 0.01450 2.02046 A28 1.87165 0.01393 0.00000 -0.00825 -0.00812 1.86352 A29 1.89816 -0.00054 0.00000 0.00287 0.00330 1.90146 A30 1.92643 0.01220 0.00000 -0.00969 -0.00897 1.91746 A31 1.89195 -0.00192 0.00000 -0.00409 -0.00439 1.88757 A32 1.86459 -0.00852 0.00000 0.00332 0.00320 1.86780 A33 2.01345 0.02544 0.00000 -0.00720 -0.00704 2.00641 A34 1.90391 0.01202 0.00000 0.00517 0.00556 1.90948 A35 1.90325 -0.02617 0.00000 -0.00464 -0.00519 1.89806 A36 1.89994 -0.00757 0.00000 0.01069 0.01080 1.91074 A37 1.88095 -0.00670 0.00000 -0.00422 -0.00450 1.87645 A38 1.85594 0.00100 0.00000 0.00063 0.00068 1.85661 A39 2.10512 0.00099 0.00000 -0.02399 -0.02422 2.08090 A40 2.16273 0.00091 0.00000 0.00334 0.00340 2.16613 A41 2.01348 -0.00298 0.00000 0.02179 0.02178 2.03526 D1 0.06050 0.01137 0.00000 -0.01342 -0.01421 0.04629 D2 3.12768 0.02304 0.00000 -0.04295 -0.04566 3.08201 D3 -3.10336 -0.00253 0.00000 0.01003 0.01080 -3.09256 D4 -0.03619 0.00914 0.00000 -0.01950 -0.02065 -0.05683 D5 -0.04466 -0.00239 0.00000 0.01513 0.01597 -0.02870 D6 3.11457 0.00860 0.00000 -0.00339 -0.00385 3.11072 D7 -0.04981 -0.01482 0.00000 0.00707 0.00730 -0.04251 D8 3.13605 0.03817 0.00000 -0.11075 -0.11835 3.01770 D9 -3.11146 -0.02602 0.00000 0.03813 0.04020 -3.07125 D10 0.07440 0.02698 0.00000 -0.07969 -0.08544 -0.01104 D11 0.02281 0.01371 0.00000 0.00204 0.00242 0.02523 D12 -3.09215 0.02718 0.00000 -0.04719 -0.04380 -3.13595 D13 3.11572 -0.04080 0.00000 0.13807 0.12948 -3.03799 D14 0.00076 -0.02733 0.00000 0.08884 0.08326 0.08402 D15 -1.25539 -0.06854 0.00000 0.12500 0.12505 -1.13035 D16 1.94084 -0.00449 0.00000 -0.02403 -0.02407 1.91677 D17 0.01563 -0.00697 0.00000 -0.01071 -0.01154 0.00409 D18 3.13659 -0.01729 0.00000 0.02722 0.02441 -3.12219 D19 0.61550 -0.05321 0.00000 -0.01149 -0.01062 0.60488 D20 -1.47299 -0.04600 0.00000 -0.07482 -0.07559 -1.54857 D21 2.64332 -0.06596 0.00000 -0.01462 -0.01473 2.62859 D22 -1.44366 -0.12502 0.00000 -0.04143 -0.04005 -1.48371 D23 1.72498 -0.10544 0.00000 -0.00120 -0.00011 1.72486 D24 0.12404 0.05382 0.00000 -0.08156 -0.08218 0.04187 D25 -2.99051 0.07340 0.00000 -0.04132 -0.04224 -3.03275 D26 -3.02328 -0.04935 0.00000 -0.04268 -0.04189 -3.06517 D27 0.14536 -0.02977 0.00000 -0.00245 -0.00195 0.14340 D28 1.88687 0.14349 0.00000 -0.05073 -0.05048 1.83639 D29 -1.32319 0.12363 0.00000 -0.02894 -0.02907 -1.35226 D30 0.03690 -0.05816 0.00000 0.03074 0.03211 0.06900 D31 3.11002 -0.07802 0.00000 0.05253 0.05352 -3.11964 D32 -3.09872 0.04953 0.00000 -0.01002 -0.00904 -3.10775 D33 -0.02559 0.02966 0.00000 0.01177 0.01237 -0.01322 D34 0.04383 -0.02330 0.00000 0.07194 0.07107 0.11490 D35 3.12757 -0.00339 0.00000 0.03709 0.03591 -3.11971 D36 -3.12586 -0.04371 0.00000 0.03078 0.03127 -3.09459 D37 -0.04212 -0.02379 0.00000 -0.00407 -0.00389 -0.04601 D38 -0.33853 -0.00147 0.00000 -0.01720 -0.01813 -0.35666 D39 1.81017 0.01472 0.00000 -0.02563 -0.02620 1.78397 D40 -2.46263 0.01174 0.00000 -0.02460 -0.02504 -2.48767 D41 2.85813 -0.02037 0.00000 0.01597 0.01533 2.87347 D42 -1.27636 -0.00418 0.00000 0.00754 0.00727 -1.26909 D43 0.73404 -0.00716 0.00000 0.00856 0.00842 0.74246 D44 0.46764 0.00224 0.00000 -0.03032 -0.03075 0.43689 D45 2.61189 0.01999 0.00000 -0.01731 -0.01719 2.59470 D46 -1.65116 0.01339 0.00000 -0.01627 -0.01620 -1.66736 D47 -1.65149 -0.01471 0.00000 -0.02302 -0.02347 -1.67496 D48 0.49276 0.00305 0.00000 -0.01002 -0.00991 0.48285 D49 2.51288 -0.00356 0.00000 -0.00897 -0.00892 2.50397 D50 2.59511 -0.01015 0.00000 -0.01922 -0.01983 2.57527 D51 -1.54383 0.00761 0.00000 -0.00622 -0.00627 -1.55010 D52 0.47630 0.00100 0.00000 -0.00517 -0.00528 0.47102 D53 -0.33205 0.02583 0.00000 0.02369 0.02447 -0.30758 D54 2.87241 0.04394 0.00000 0.00419 0.00517 2.87758 D55 -2.47841 -0.00224 0.00000 0.01361 0.01369 -2.46472 D56 0.72605 0.01587 0.00000 -0.00589 -0.00561 0.72045 D57 1.79876 0.00399 0.00000 0.00961 0.00974 1.80850 D58 -1.27997 0.02210 0.00000 -0.00989 -0.00955 -1.28952 Item Value Threshold Converged? Maximum Force 0.752365 0.000450 NO RMS Force 0.090859 0.000300 NO Maximum Displacement 0.330932 0.001800 NO RMS Displacement 0.091246 0.001200 NO Predicted change in Energy=-1.063529D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809877 -0.086718 6.367788 2 6 0 -0.449409 -0.292351 5.586885 3 6 0 -1.402079 0.493034 6.076047 4 6 0 -0.828357 1.215232 7.248895 5 8 0 0.528213 0.827147 7.392604 6 1 0 -0.492283 -0.915365 4.700578 7 1 0 -2.508235 0.680687 5.625592 8 8 0 -1.241652 2.030081 8.051230 9 8 0 1.946344 -0.516590 6.299535 10 6 0 -2.637575 1.229518 4.526373 11 6 0 -1.506770 0.775113 3.735372 12 6 0 -0.353311 1.424293 3.845442 13 6 0 -0.145831 2.493909 4.843735 14 6 0 -1.413600 3.142188 5.395066 15 6 0 -2.623922 2.294463 5.336949 16 1 0 -3.559589 0.622472 4.467403 17 1 0 -1.632825 -0.046298 3.019269 18 1 0 0.526077 1.133428 3.254170 19 1 0 0.451328 2.040432 5.687750 20 1 0 -1.235526 3.467991 6.453883 21 1 0 -3.479617 2.616448 5.945076 22 1 0 -1.627011 4.078636 4.806207 23 1 0 0.489837 3.300546 4.387457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495959 0.000000 3 C 2.305205 1.328039 0.000000 4 C 2.270514 2.275672 1.492078 0.000000 5 O 1.401689 2.338727 2.360293 1.418290 0.000000 6 H 2.271974 1.084216 2.168693 3.338609 3.365229 7 H 3.485632 2.277513 1.209010 2.396423 3.516220 8 O 3.394641 3.477691 2.507907 1.215949 2.239032 9 O 1.216966 2.509539 3.504458 3.405798 2.238644 10 C 4.124101 2.868596 2.114320 3.268883 4.289452 11 C 3.610985 2.384448 2.359934 3.605383 4.185596 12 C 3.162023 2.447188 2.634912 3.442799 3.703516 13 C 3.145751 2.899600 2.664630 2.808140 3.119161 14 C 4.039290 3.572466 2.735304 2.737215 3.622184 15 C 4.303908 3.388596 2.298764 2.836252 4.039145 16 H 4.817327 3.429776 2.694317 3.943056 5.030788 17 H 4.144997 2.837899 3.112558 4.486464 4.955709 18 H 3.356175 2.902754 3.477194 4.218887 4.149753 19 H 2.261808 2.502674 2.445472 2.180762 2.093920 20 H 4.102077 3.938253 3.003476 2.423376 3.311500 21 H 5.087784 4.215635 2.973585 3.269943 4.621649 22 H 5.072191 4.593662 3.810464 3.847551 4.680451 23 H 3.936711 3.902528 3.783227 3.778094 3.892311 6 7 8 9 10 6 H 0.000000 7 H 2.732599 0.000000 8 O 4.523723 3.051035 0.000000 9 O 2.943228 4.661647 4.440416 0.000000 10 C 3.038609 1.235406 3.874805 5.215871 0.000000 11 C 2.195113 2.141210 4.502428 4.490816 1.452889 12 C 2.494908 2.892332 4.341058 3.883042 2.391541 13 C 3.429821 3.078966 3.421108 3.944573 2.812151 14 C 4.218396 2.703767 2.884711 5.049153 2.431264 15 C 3.905361 1.643463 3.057432 5.451231 1.338405 16 H 3.439139 1.565291 4.494219 5.913499 1.105483 17 H 2.209731 2.843901 5.457563 4.877681 2.215534 18 H 2.706788 3.877585 5.190437 3.743523 3.411221 19 H 3.256017 3.257574 2.907289 3.024519 3.398191 20 H 4.779152 3.174101 2.149218 5.101471 3.269831 21 H 4.790266 2.189252 3.128609 6.275558 2.155303 22 H 5.122383 3.604720 3.856845 6.009576 3.035955 23 H 4.340104 4.169541 4.246807 4.510874 3.753552 11 12 13 14 15 11 C 0.000000 12 C 1.328163 0.000000 13 C 2.456600 1.477741 0.000000 14 C 2.892456 2.544938 1.526915 0.000000 15 C 2.474166 2.852624 2.534556 1.478815 0.000000 16 H 2.184774 3.363030 3.911221 3.437265 2.104076 17 H 1.097001 2.117158 3.463017 3.982325 3.439924 18 H 2.119531 1.098876 2.197519 3.518650 3.950755 19 H 3.040881 2.102658 1.128982 2.185746 3.105601 20 H 3.836074 3.429136 2.174591 1.122031 2.133624 21 H 3.487898 3.950125 3.513132 2.201668 1.098047 22 H 3.474825 3.096921 2.169484 1.126603 2.111585 23 H 3.284732 2.127205 1.123800 2.159496 3.407232 16 17 18 19 20 16 H 0.000000 17 H 2.501353 0.000000 18 H 4.292514 2.471394 0.000000 19 H 4.425756 3.977302 2.598183 0.000000 20 H 4.176643 4.929974 4.334927 2.338880 0.000000 21 H 2.483114 4.365914 5.048357 3.981249 2.453559 22 H 3.974257 4.495360 3.964702 3.041527 1.800273 23 H 4.855545 4.192731 2.445824 1.811113 2.697227 21 22 23 21 H 0.000000 22 H 2.620528 0.000000 23 H 4.318649 2.293865 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022861 -0.458577 -0.130571 2 6 0 -0.819713 -0.890156 -0.907790 3 6 0 0.015350 0.135371 -1.028844 4 6 0 -0.629472 1.316148 -0.383655 5 8 0 -1.877920 0.906942 0.150643 6 1 0 -0.655395 -1.919301 -1.206763 7 1 0 1.133686 0.126941 -1.488147 8 8 0 -0.327381 2.481233 -0.210883 9 8 0 -3.027159 -1.009842 0.279916 10 6 0 2.024239 -0.515206 -0.921763 11 6 0 1.363345 -1.688417 -0.376161 12 6 0 0.775234 -1.591276 0.810728 13 6 0 0.649244 -0.302138 1.522042 14 6 0 1.619386 0.793665 1.086718 15 6 0 2.129106 0.662874 -0.295300 16 1 0 2.438177 -0.609268 -1.942498 17 1 0 1.411190 -2.644214 -0.912420 18 1 0 0.279539 -2.454367 1.276442 19 1 0 -0.414415 0.047408 1.376961 20 1 0 1.130384 1.795749 1.211851 21 1 0 2.614126 1.548590 -0.726545 22 1 0 2.508744 0.785648 1.778247 23 1 0 0.790494 -0.477587 2.623038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3299568 0.8799836 0.6950553 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.2942791253 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998722 -0.023984 -0.005421 -0.044145 Ang= -5.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.106338450248 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002148537 -0.010647774 -0.001726361 2 6 0.034423819 -0.036640906 0.003536091 3 6 0.008369865 -0.053854151 0.101841516 4 6 -0.002913331 -0.008099425 0.009411592 5 8 -0.000492072 0.001303172 0.012305653 6 1 0.005706343 -0.015892784 0.003079744 7 1 0.036664631 -0.079344077 0.115959090 8 8 -0.001459159 0.001080927 0.011280983 9 8 0.003604484 -0.001140597 0.000474439 10 6 -0.061733569 0.023425408 -0.120104010 11 6 -0.025607368 0.019796950 -0.059986225 12 6 0.024304294 0.018829893 -0.014322759 13 6 0.002185344 0.017474364 -0.005035462 14 6 0.005155431 0.012017955 -0.005944838 15 6 -0.012463353 0.093244171 -0.021310899 16 1 -0.015428866 -0.002614353 -0.018320112 17 1 -0.005454942 -0.001503269 -0.000827034 18 1 0.002767524 0.001014584 -0.001697648 19 1 0.005844256 0.014543359 -0.008463819 20 1 0.001116807 0.004714953 -0.000388896 21 1 -0.002685682 0.001159574 0.000073108 22 1 -0.000489732 0.000470287 -0.000512014 23 1 0.000733814 0.000661741 0.000677861 ------------------------------------------------------------------- Cartesian Forces: Max 0.120104010 RMS 0.032581776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.480936349 RMS 0.059279849 Search for a saddle point. Step number 3 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.20526 -0.07463 -0.02891 -0.01062 -0.00193 Eigenvalues --- 0.00240 0.00837 0.00995 0.01922 0.02585 Eigenvalues --- 0.02930 0.03095 0.03781 0.03898 0.04166 Eigenvalues --- 0.04631 0.05263 0.05656 0.06293 0.07180 Eigenvalues --- 0.08186 0.08470 0.09952 0.10724 0.11923 Eigenvalues --- 0.12031 0.13542 0.14322 0.14498 0.17453 Eigenvalues --- 0.18324 0.21014 0.22087 0.24134 0.24736 Eigenvalues --- 0.27195 0.29269 0.31441 0.31832 0.32540 Eigenvalues --- 0.32770 0.33039 0.35831 0.36082 0.36321 Eigenvalues --- 0.36833 0.37590 0.38272 0.39783 0.41414 Eigenvalues --- 0.41671 0.43762 0.47617 0.49008 0.59515 Eigenvalues --- 0.71196 0.74221 0.78123 0.87696 1.18582 Eigenvalues --- 1.20085 2.24428 8.71554 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 -0.54814 -0.47783 -0.44425 0.19436 0.18024 A16 D22 D23 A15 A14 1 -0.16371 0.16031 0.15957 0.14892 -0.09519 RFO step: Lambda0=1.400886770D-03 Lambda=-1.46824237D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.13754842 RMS(Int)= 0.00525092 Iteration 2 RMS(Cart)= 0.01031567 RMS(Int)= 0.00056236 Iteration 3 RMS(Cart)= 0.00007248 RMS(Int)= 0.00056173 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00056173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82695 0.00108 0.00000 0.00293 0.00293 2.82988 R2 2.64881 0.00826 0.00000 -0.00863 -0.00876 2.64004 R3 2.29973 0.00374 0.00000 0.00104 0.00104 2.30078 R4 2.50963 0.05914 0.00000 0.02138 0.02146 2.53109 R5 2.04887 0.00639 0.00000 0.00670 0.00670 2.05558 R6 2.81962 0.01479 0.00000 -0.03114 -0.03105 2.78857 R7 2.28470 0.11272 0.00000 0.02488 0.02488 2.30958 R8 2.68018 0.00319 0.00000 0.02859 0.02856 2.70874 R9 2.29781 0.00866 0.00000 -0.00013 -0.00013 2.29769 R10 2.33458 0.32677 0.00000 0.19405 0.19405 2.52863 R11 2.74556 0.02278 0.00000 -0.01586 -0.01569 2.72988 R12 2.52922 0.07152 0.00000 -0.00450 -0.00444 2.52478 R13 2.08906 0.01528 0.00000 0.00129 0.00129 2.09035 R14 2.50986 0.04688 0.00000 0.02741 0.02752 2.53739 R15 2.07303 0.00229 0.00000 0.00454 0.00454 2.07757 R16 2.79253 0.01752 0.00000 -0.00132 -0.00127 2.79126 R17 2.07657 0.00286 0.00000 0.00242 0.00242 2.07899 R18 2.88545 0.00420 0.00000 0.00288 0.00256 2.88801 R19 2.13347 -0.00908 0.00000 -0.00612 -0.00612 2.12735 R20 2.12367 0.00061 0.00000 0.00077 0.00077 2.12444 R21 2.79456 0.02308 0.00000 -0.00809 -0.00815 2.78640 R22 2.12033 0.00118 0.00000 -0.00025 -0.00025 2.12008 R23 2.12897 0.00075 0.00000 0.00183 0.00183 2.13080 R24 2.07501 0.00247 0.00000 0.00067 0.00067 2.07567 A1 1.87771 0.00297 0.00000 -0.00149 -0.00174 1.87597 A2 2.35785 -0.00071 0.00000 -0.00213 -0.00206 2.35579 A3 2.04762 -0.00224 0.00000 0.00366 0.00373 2.05134 A4 1.90741 -0.00165 0.00000 -0.00826 -0.00857 1.89885 A5 2.14004 -0.00812 0.00000 -0.00352 -0.00376 2.13628 A6 2.23009 0.01067 0.00000 0.00811 0.00800 2.23809 A7 1.87543 -0.01498 0.00000 0.01125 0.01119 1.88662 A8 2.22797 0.03813 0.00000 -0.13042 -0.13064 2.09733 A9 2.17674 -0.02068 0.00000 0.12093 0.12098 2.29772 A10 1.89124 0.00655 0.00000 -0.00729 -0.00749 1.88374 A11 2.36362 0.00100 0.00000 0.02561 0.02551 2.38913 A12 2.02819 -0.00742 0.00000 -0.01785 -0.01794 2.01025 A13 1.87184 0.00678 0.00000 0.00400 0.00361 1.87545 A14 2.09007 0.48094 0.00000 0.02919 0.02919 2.11926 A15 1.83795 0.06264 0.00000 -0.07216 -0.07197 1.76598 A16 1.38325 0.07068 0.00000 0.01232 0.01386 1.39711 A17 1.46141 -0.07860 0.00000 0.03898 0.04039 1.50180 A18 2.17808 -0.02718 0.00000 0.02214 0.02232 2.20040 A19 2.03572 0.01758 0.00000 0.02588 0.02622 2.06194 A20 2.06888 0.01161 0.00000 -0.04836 -0.04895 2.01993 A21 2.06911 0.00473 0.00000 -0.02638 -0.02727 2.04184 A22 2.09457 -0.00628 0.00000 0.03969 0.03801 2.13258 A23 2.11751 0.00073 0.00000 -0.01867 -0.01971 2.09779 A24 2.13141 0.01152 0.00000 0.00658 0.00646 2.13787 A25 2.11885 -0.00466 0.00000 -0.00895 -0.00894 2.10991 A26 2.02943 -0.00575 0.00000 0.00081 0.00071 2.03015 A27 2.02046 -0.01024 0.00000 0.00328 0.00315 2.02361 A28 1.86352 0.00940 0.00000 -0.00943 -0.00945 1.85407 A29 1.90146 0.00020 0.00000 0.00357 0.00365 1.90511 A30 1.91746 0.00708 0.00000 0.01117 0.01116 1.92862 A31 1.88757 -0.00018 0.00000 -0.00316 -0.00307 1.88450 A32 1.86780 -0.00619 0.00000 -0.00620 -0.00621 1.86158 A33 2.00641 0.01714 0.00000 -0.00676 -0.00690 1.99950 A34 1.90948 0.00573 0.00000 0.01443 0.01467 1.92414 A35 1.89806 -0.01568 0.00000 -0.00187 -0.00211 1.89596 A36 1.91074 -0.00425 0.00000 0.00407 0.00414 1.91488 A37 1.87645 -0.00533 0.00000 -0.00641 -0.00646 1.86999 A38 1.85661 0.00095 0.00000 -0.00384 -0.00384 1.85277 A39 2.08090 0.00458 0.00000 0.00399 0.00390 2.08481 A40 2.16613 -0.00179 0.00000 -0.00468 -0.00461 2.16152 A41 2.03526 -0.00330 0.00000 0.00054 0.00055 2.03580 D1 0.04629 0.00524 0.00000 0.04333 0.04293 0.08922 D2 3.08201 0.01442 0.00000 0.00953 0.00895 3.09096 D3 -3.09256 -0.00252 0.00000 0.02587 0.02594 -3.06662 D4 -0.05683 0.00667 0.00000 -0.00793 -0.00803 -0.06487 D5 -0.02870 -0.00043 0.00000 -0.04673 -0.04644 -0.07514 D6 3.11072 0.00574 0.00000 -0.03286 -0.03290 3.07781 D7 -0.04251 -0.00760 0.00000 -0.02154 -0.02136 -0.06387 D8 3.01770 0.02382 0.00000 0.00947 0.00756 3.02526 D9 -3.07125 -0.01586 0.00000 0.01547 0.01619 -3.05507 D10 -0.01104 0.01555 0.00000 0.04649 0.04511 0.03407 D11 0.02523 0.00762 0.00000 -0.00737 -0.00714 0.01808 D12 -3.13595 0.01730 0.00000 0.02504 0.02617 -3.10978 D13 -3.03799 -0.02606 0.00000 -0.02275 -0.02482 -3.06280 D14 0.08402 -0.01639 0.00000 0.00967 0.00850 0.09252 D15 -1.13035 -0.02978 0.00000 -0.08213 -0.08178 -1.21213 D16 1.91677 0.00763 0.00000 -0.05370 -0.05405 1.86271 D17 0.00409 -0.00457 0.00000 0.03459 0.03435 0.03844 D18 -3.12219 -0.01221 0.00000 0.00870 0.00866 -3.11353 D19 0.60488 -0.04035 0.00000 -0.01703 -0.01632 0.58857 D20 -1.54857 -0.02354 0.00000 -0.04589 -0.04590 -1.59447 D21 2.62859 -0.04116 0.00000 0.01879 0.01808 2.64667 D22 -1.48371 -0.08793 0.00000 -0.02149 -0.02141 -1.50512 D23 1.72486 -0.07428 0.00000 0.06913 0.07010 1.79496 D24 0.04187 0.03604 0.00000 -0.05012 -0.05018 -0.00831 D25 -3.03275 0.04969 0.00000 0.04049 0.04133 -2.99142 D26 -3.06517 -0.03381 0.00000 -0.03725 -0.03679 -3.10196 D27 0.14340 -0.02016 0.00000 0.05336 0.05471 0.19812 D28 1.83639 0.08811 0.00000 -0.06707 -0.06609 1.77030 D29 -1.35226 0.07472 0.00000 -0.07079 -0.07017 -1.42242 D30 0.06900 -0.03715 0.00000 0.01385 0.01444 0.08344 D31 -3.11964 -0.05054 0.00000 0.01013 0.01037 -3.10928 D32 -3.10775 0.03401 0.00000 0.00213 0.00268 -3.10508 D33 -0.01322 0.02062 0.00000 -0.00159 -0.00140 -0.01462 D34 0.11490 -0.01604 0.00000 0.05360 0.05322 0.16813 D35 -3.11971 -0.00157 0.00000 0.03286 0.03213 -3.08757 D36 -3.09459 -0.03016 0.00000 -0.03592 -0.03403 -3.12862 D37 -0.04601 -0.01569 0.00000 -0.05666 -0.05513 -0.10114 D38 -0.35666 0.00124 0.00000 -0.02474 -0.02481 -0.38147 D39 1.78397 0.01079 0.00000 -0.01530 -0.01552 1.76845 D40 -2.48767 0.00857 0.00000 -0.02569 -0.02588 -2.51355 D41 2.87347 -0.01252 0.00000 -0.00448 -0.00411 2.86935 D42 -1.26909 -0.00298 0.00000 0.00495 0.00517 -1.26392 D43 0.74246 -0.00519 0.00000 -0.00544 -0.00519 0.73727 D44 0.43689 0.00043 0.00000 -0.01433 -0.01456 0.42233 D45 2.59470 0.01190 0.00000 -0.00244 -0.00248 2.59222 D46 -1.66736 0.00746 0.00000 -0.00016 -0.00018 -1.66755 D47 -1.67496 -0.01021 0.00000 -0.01294 -0.01308 -1.68804 D48 0.48285 0.00126 0.00000 -0.00105 -0.00099 0.48185 D49 2.50397 -0.00318 0.00000 0.00123 0.00130 2.50527 D50 2.57527 -0.00658 0.00000 -0.00983 -0.00998 2.56529 D51 -1.55010 0.00489 0.00000 0.00205 0.00210 -1.54800 D52 0.47102 0.00045 0.00000 0.00433 0.00439 0.47541 D53 -0.30758 0.01450 0.00000 0.01763 0.01785 -0.28973 D54 2.87758 0.02688 0.00000 0.02123 0.02178 2.89937 D55 -2.46472 -0.00229 0.00000 0.00025 0.00019 -2.46453 D56 0.72045 0.01009 0.00000 0.00384 0.00413 0.72457 D57 1.80850 0.00165 0.00000 0.00612 0.00608 1.81458 D58 -1.28952 0.01404 0.00000 0.00972 0.01001 -1.27951 Item Value Threshold Converged? Maximum Force 0.480936 0.000450 NO RMS Force 0.059280 0.000300 NO Maximum Displacement 0.622059 0.001800 NO RMS Displacement 0.141320 0.001200 NO Predicted change in Energy=-5.380651D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816823 -0.257758 6.319010 2 6 0 -0.512964 -0.385900 5.642416 3 6 0 -1.351680 0.518578 6.164385 4 6 0 -0.649671 1.216856 7.258521 5 8 0 0.678711 0.684661 7.341029 6 1 0 -0.667070 -1.025951 4.776496 7 1 0 -2.461854 0.678742 5.679021 8 8 0 -0.912473 2.080431 8.073103 9 8 0 1.908054 -0.778905 6.177691 10 6 0 -2.622093 1.232934 4.471674 11 6 0 -1.444537 0.754407 3.785228 12 6 0 -0.322309 1.478635 3.923122 13 6 0 -0.207963 2.588105 4.891492 14 6 0 -1.524850 3.212369 5.351621 15 6 0 -2.696607 2.324482 5.238497 16 1 0 -3.547256 0.630530 4.402465 17 1 0 -1.484098 -0.071472 3.060629 18 1 0 0.598137 1.201359 3.388106 19 1 0 0.363634 2.180138 5.771346 20 1 0 -1.431195 3.582873 6.406424 21 1 0 -3.606015 2.639198 5.768038 22 1 0 -1.733826 4.120899 4.717339 23 1 0 0.425189 3.403082 4.445654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497509 0.000000 3 C 2.308465 1.339394 0.000000 4 C 2.282054 2.280200 1.475650 0.000000 5 O 1.397051 2.334840 2.352565 1.433401 0.000000 6 H 2.274073 1.087764 2.186434 3.345285 3.363651 7 H 3.469344 2.221030 1.222178 2.463412 3.553232 8 O 3.396238 3.485776 2.505093 1.215883 2.239636 9 O 1.217518 2.510438 3.508490 3.419534 2.237558 10 C 4.178631 2.905114 2.233725 3.414267 4.407847 11 C 3.543766 2.370079 2.392619 3.592970 4.142073 12 C 3.170641 2.543385 2.646616 3.361633 3.648907 13 C 3.344687 3.082469 2.685384 2.770967 3.226379 14 C 4.296633 3.749135 2.819057 2.895561 3.899068 15 C 4.492178 3.503943 2.434623 3.081765 4.301445 16 H 4.848442 3.431842 2.817349 4.110576 5.147513 17 H 3.993243 2.776254 3.162118 4.469715 4.855029 18 H 3.281318 2.972515 3.460592 4.066617 3.987364 19 H 2.539420 2.714700 2.420240 2.041174 2.190806 20 H 4.451031 4.144637 3.074868 2.633417 3.704703 21 H 5.315771 4.328275 3.120280 3.603410 4.965218 22 H 5.314490 4.759990 3.900858 4.008299 4.950941 23 H 4.130931 4.082739 3.798903 3.721174 3.979609 6 7 8 9 10 6 H 0.000000 7 H 2.634725 0.000000 8 O 4.536237 3.177569 0.000000 9 O 2.942047 4.633519 4.441144 0.000000 10 C 3.002931 1.338093 4.075701 5.242158 0.000000 11 C 2.180995 2.151072 4.519657 4.394859 1.444588 12 C 2.668343 2.881087 4.234713 3.892825 2.377033 13 C 3.644914 3.057106 3.297986 4.179545 2.800135 14 C 4.362328 2.721109 3.010441 5.328929 2.428252 15 C 3.944346 1.719777 3.358227 5.631696 1.336056 16 H 3.343547 1.676311 4.745301 5.907482 1.106168 17 H 2.126679 2.893924 5.484736 4.660819 2.233283 18 H 2.913638 3.858104 5.000390 3.663211 3.397793 19 H 3.511564 3.200953 2.633719 3.362483 3.391299 20 H 4.947910 3.166284 2.303090 5.498001 3.268594 21 H 4.801444 2.271655 3.588971 6.500477 2.150869 22 H 5.256570 3.647370 4.012391 6.277260 3.031454 23 H 4.573710 4.156711 4.086213 4.763178 3.741143 11 12 13 14 15 11 C 0.000000 12 C 1.342728 0.000000 13 C 2.472930 1.477071 0.000000 14 C 2.915753 2.548047 1.528271 0.000000 15 C 2.478872 2.843055 2.526511 1.474501 0.000000 16 H 2.194939 3.368878 3.901554 3.414223 2.071721 17 H 1.099401 2.120490 3.471877 4.004236 3.457438 18 H 2.128377 1.100156 2.198415 3.522303 3.942168 19 H 3.040864 2.092500 1.125745 2.192724 3.109636 20 H 3.856303 3.438639 2.186522 1.121898 2.132808 21 H 3.486540 3.941237 3.509658 2.198449 1.098400 22 H 3.505110 3.099149 2.169803 1.127569 2.103727 23 H 3.308704 2.129622 1.124207 2.158657 3.396703 16 17 18 19 20 16 H 0.000000 17 H 2.559287 0.000000 18 H 4.305700 2.462324 0.000000 19 H 4.423820 3.978925 2.587051 0.000000 20 H 4.148482 4.954935 4.347418 2.364826 0.000000 21 H 2.429607 4.379534 5.040471 3.996105 2.455179 22 H 3.945929 4.514756 3.965933 3.045787 1.798351 23 H 4.844506 4.199547 2.448653 1.804672 2.706125 21 22 23 21 H 0.000000 22 H 2.608544 0.000000 23 H 4.310780 2.291379 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.087874 -0.454985 -0.091460 2 6 0 -0.904152 -0.910072 -0.887847 3 6 0 -0.053075 0.115629 -1.020442 4 6 0 -0.669292 1.305380 -0.402127 5 8 0 -1.940751 0.916034 0.133072 6 1 0 -0.750060 -1.952078 -1.159344 7 1 0 1.043201 -0.058112 -1.532019 8 8 0 -0.382539 2.477589 -0.253569 9 8 0 -3.083725 -0.994736 0.354969 10 6 0 1.997192 -0.764542 -0.914485 11 6 0 1.207145 -1.753124 -0.217802 12 6 0 0.733829 -1.412861 0.991789 13 6 0 0.814670 -0.034476 1.516441 14 6 0 1.884067 0.858430 0.888172 15 6 0 2.293595 0.460513 -0.471277 16 1 0 2.364570 -1.010379 -1.928490 17 1 0 1.116135 -2.788566 -0.575934 18 1 0 0.167641 -2.133857 1.600016 19 1 0 -0.207404 0.416053 1.376117 20 1 0 1.543418 1.927349 0.883158 21 1 0 2.874500 1.194900 -1.045479 22 1 0 2.806418 0.826105 1.535966 23 1 0 1.001076 -0.071865 2.624456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3445758 0.8310799 0.6664097 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 473.2292174891 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998658 0.046390 -0.018087 0.014258 Ang= 5.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.599818655111E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006199045 -0.008888865 0.000391617 2 6 0.027271678 -0.023570356 0.004254694 3 6 -0.011109385 -0.046586819 0.060478161 4 6 0.004425122 -0.008163383 0.015904229 5 8 -0.003830669 0.007515422 0.008025210 6 1 0.003163586 -0.013676978 0.005661266 7 1 0.042023381 -0.047952940 0.100233455 8 8 -0.001495534 0.003147097 0.006281149 9 8 0.003516386 -0.001180885 -0.000380640 10 6 -0.060034526 0.000265274 -0.082622485 11 6 -0.002783842 0.033192076 -0.060097553 12 6 0.012390331 0.005206701 -0.012174240 13 6 -0.000769920 0.015770331 -0.006276249 14 6 0.007316683 0.010825204 -0.004357856 15 6 -0.006560640 0.067540407 -0.016445287 16 1 -0.009041253 -0.005442918 -0.017004159 17 1 -0.006983246 -0.001256472 0.001996064 18 1 0.001821464 0.001482672 -0.001017121 19 1 0.006490539 0.010250305 -0.004146772 20 1 0.002355305 0.000040398 0.001802380 21 1 -0.002646492 0.000555665 -0.000608747 22 1 0.000026396 0.000578805 -0.000229125 23 1 0.000653682 0.000349258 0.000332008 ------------------------------------------------------------------- Cartesian Forces: Max 0.100233455 RMS 0.025179216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.368296262 RMS 0.045009204 Search for a saddle point. Step number 4 out of a maximum of 133 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 --- -0.20384 -0.04345 -0.01425 -0.00353 0.00141 Eigenvalues --- 0.00373 0.00858 0.01398 0.01957 0.02585 Eigenvalues --- 0.02929 0.03716 0.03897 0.04109 0.04201 Eigenvalues --- 0.04637 0.05638 0.06276 0.07037 0.07455 Eigenvalues --- 0.08194 0.08515 0.09959 0.11821 0.11976 Eigenvalues --- 0.12833 0.13521 0.14404 0.15141 0.17219 Eigenvalues --- 0.18513 0.20513 0.21993 0.24528 0.24875 Eigenvalues --- 0.27055 0.29247 0.31438 0.31917 0.32529 Eigenvalues --- 0.32957 0.33077 0.35849 0.36203 0.36382 Eigenvalues --- 0.36827 0.37556 0.38315 0.39758 0.41501 Eigenvalues --- 0.41965 0.43947 0.47488 0.49239 0.59848 Eigenvalues --- 0.70765 0.74318 0.78105 0.87421 1.18581 Eigenvalues --- 1.20084 2.25992 8.73738 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 -0.54474 -0.46971 -0.44894 0.20470 0.20258 A16 A15 D22 D23 A14 1 -0.16803 0.16769 0.16377 0.14079 -0.09783 RFO step: Lambda0=2.088623490D-03 Lambda=-9.57780047D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.06370999 RMS(Int)= 0.00328409 Iteration 2 RMS(Cart)= 0.00722438 RMS(Int)= 0.00122124 Iteration 3 RMS(Cart)= 0.00003013 RMS(Int)= 0.00122116 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00122116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82988 0.00025 0.00000 -0.00042 -0.00034 2.82954 R2 2.64004 0.00703 0.00000 0.01768 0.01764 2.65768 R3 2.30078 0.00370 0.00000 0.00109 0.00109 2.30186 R4 2.53109 0.04062 0.00000 -0.00717 -0.00710 2.52399 R5 2.05558 0.00309 0.00000 -0.00505 -0.00505 2.05053 R6 2.78857 0.01660 0.00000 0.01618 0.01616 2.80473 R7 2.30958 0.06624 0.00000 -0.03757 -0.03757 2.27201 R8 2.70874 -0.00509 0.00000 -0.02327 -0.02336 2.68537 R9 2.29769 0.00677 0.00000 0.00202 0.00202 2.29971 R10 2.52863 0.24586 0.00000 0.16285 0.16285 2.69147 R11 2.72988 0.02105 0.00000 0.02543 0.02577 2.75565 R12 2.52478 0.05442 0.00000 0.01907 0.01942 2.54420 R13 2.09035 0.01159 0.00000 -0.00438 -0.00438 2.08598 R14 2.53739 0.02619 0.00000 -0.01499 -0.01502 2.52237 R15 2.07757 -0.00012 0.00000 -0.00231 -0.00231 2.07525 R16 2.79126 0.01409 0.00000 -0.01138 -0.01163 2.77963 R17 2.07899 0.00164 0.00000 0.00271 0.00271 2.08170 R18 2.88801 0.00216 0.00000 0.00036 -0.00005 2.88797 R19 2.12735 -0.00366 0.00000 0.00107 0.00107 2.12842 R20 2.12444 0.00049 0.00000 -0.00004 -0.00004 2.12440 R21 2.78640 0.02166 0.00000 -0.01326 -0.01323 2.77317 R22 2.12008 0.00190 0.00000 -0.00072 -0.00072 2.11936 R23 2.13080 0.00059 0.00000 0.00123 0.00123 2.13203 R24 2.07567 0.00206 0.00000 0.00886 0.00886 2.08453 A1 1.87597 0.00390 0.00000 0.00683 0.00692 1.88289 A2 2.35579 -0.00155 0.00000 0.00108 0.00094 2.35673 A3 2.05134 -0.00240 0.00000 -0.00767 -0.00781 2.04353 A4 1.89885 -0.00179 0.00000 -0.01176 -0.01197 1.88688 A5 2.13628 -0.00628 0.00000 0.00708 0.00644 2.14272 A6 2.23809 0.00907 0.00000 -0.00252 -0.00302 2.23506 A7 1.88662 -0.01284 0.00000 0.00977 0.00990 1.89652 A8 2.09733 0.04676 0.00000 0.04572 0.04558 2.14290 A9 2.29772 -0.03267 0.00000 -0.05622 -0.05629 2.24144 A10 1.88374 0.00676 0.00000 -0.00209 -0.00209 1.88165 A11 2.38913 -0.00250 0.00000 -0.01186 -0.01186 2.37727 A12 2.01025 -0.00431 0.00000 0.01390 0.01390 2.02415 A13 1.87545 0.00379 0.00000 -0.00220 -0.00222 1.87323 A14 2.11926 0.36830 0.00000 0.01219 0.01219 2.13145 A15 1.76598 0.06641 0.00000 -0.00992 -0.00622 1.75976 A16 1.39711 0.03064 0.00000 0.07213 0.07292 1.47003 A17 1.50180 -0.05737 0.00000 0.02029 0.01926 1.52106 A18 2.20040 -0.02320 0.00000 -0.09618 -0.09845 2.10195 A19 2.06194 0.01062 0.00000 0.07552 0.07479 2.13674 A20 2.01993 0.01462 0.00000 0.02452 0.02333 2.04326 A21 2.04184 0.00847 0.00000 0.00923 0.00631 2.04816 A22 2.13258 -0.00970 0.00000 0.03131 0.03023 2.16281 A23 2.09779 0.00009 0.00000 -0.05486 -0.05564 2.04215 A24 2.13787 0.00810 0.00000 0.03311 0.03162 2.16949 A25 2.10991 -0.00275 0.00000 -0.03815 -0.03892 2.07099 A26 2.03015 -0.00449 0.00000 -0.00400 -0.00514 2.02501 A27 2.02361 -0.00793 0.00000 -0.02503 -0.02806 1.99555 A28 1.85407 0.00652 0.00000 -0.01631 -0.01384 1.84023 A29 1.90511 0.00071 0.00000 0.01511 0.01486 1.91996 A30 1.92862 0.00572 0.00000 0.03347 0.03323 1.96185 A31 1.88450 -0.00004 0.00000 -0.00189 -0.00014 1.88435 A32 1.86158 -0.00491 0.00000 -0.00390 -0.00442 1.85717 A33 1.99950 0.01448 0.00000 -0.02910 -0.03260 1.96691 A34 1.92414 0.00355 0.00000 0.01876 0.02039 1.94453 A35 1.89596 -0.01363 0.00000 -0.01334 -0.01308 1.88288 A36 1.91488 -0.00366 0.00000 0.01375 0.01384 1.92872 A37 1.86999 -0.00425 0.00000 0.00601 0.00771 1.87770 A38 1.85277 0.00228 0.00000 0.00557 0.00513 1.85790 A39 2.08481 0.00160 0.00000 0.10334 0.10090 2.18571 A40 2.16152 -0.00089 0.00000 -0.09125 -0.09117 2.07035 A41 2.03580 -0.00108 0.00000 -0.00892 -0.00892 2.02688 D1 0.08922 0.00270 0.00000 -0.00609 -0.00613 0.08308 D2 3.09096 0.01049 0.00000 -0.05663 -0.05692 3.03404 D3 -3.06662 -0.00165 0.00000 0.01624 0.01636 -3.05025 D4 -0.06487 0.00614 0.00000 -0.03430 -0.03442 -0.09929 D5 -0.07514 0.00149 0.00000 0.00511 0.00516 -0.06998 D6 3.07781 0.00496 0.00000 -0.01276 -0.01275 3.06506 D7 -0.06387 -0.00577 0.00000 0.00371 0.00377 -0.06010 D8 3.02526 0.01461 0.00000 -0.01094 -0.01136 3.01391 D9 -3.05507 -0.01247 0.00000 0.05713 0.05713 -2.99794 D10 0.03407 0.00792 0.00000 0.04249 0.04200 0.07607 D11 0.01808 0.00709 0.00000 -0.00017 -0.00022 0.01787 D12 -3.10978 0.01184 0.00000 0.00439 0.00454 -3.10523 D13 -3.06280 -0.01993 0.00000 0.01212 0.01162 -3.05119 D14 0.09252 -0.01518 0.00000 0.01668 0.01638 0.10890 D15 -1.21213 -0.03331 0.00000 0.00646 0.00642 -1.20571 D16 1.86271 -0.00570 0.00000 -0.00863 -0.00859 1.85412 D17 0.03844 -0.00555 0.00000 -0.00355 -0.00352 0.03492 D18 -3.11353 -0.00915 0.00000 -0.00719 -0.00739 -3.12091 D19 0.58857 -0.02934 0.00000 -0.05840 -0.05836 0.53020 D20 -1.59447 -0.00424 0.00000 0.03063 0.03144 -1.56304 D21 2.64667 -0.02749 0.00000 0.02215 0.02130 2.66798 D22 -1.50512 -0.05469 0.00000 -0.03428 -0.03617 -1.54128 D23 1.79496 -0.04660 0.00000 0.07354 0.07473 1.86969 D24 -0.00831 0.02766 0.00000 0.03460 0.03139 0.02307 D25 -2.99142 0.03576 0.00000 0.14241 0.14228 -2.84913 D26 -3.10196 -0.02663 0.00000 -0.06832 -0.07168 3.10955 D27 0.19812 -0.01854 0.00000 0.03950 0.03922 0.23734 D28 1.77030 0.07495 0.00000 -0.11198 -0.11391 1.65639 D29 -1.42242 0.06586 0.00000 -0.03527 -0.03789 -1.46031 D30 0.08344 -0.03141 0.00000 -0.15992 -0.15810 -0.07466 D31 -3.10928 -0.04051 0.00000 -0.08321 -0.08208 3.09183 D32 -3.10508 0.02167 0.00000 -0.05784 -0.05892 3.11918 D33 -0.01462 0.01257 0.00000 0.01887 0.01710 0.00248 D34 0.16813 -0.00980 0.00000 0.11849 0.11552 0.28364 D35 -3.08757 -0.00077 0.00000 0.02039 0.02022 -3.06735 D36 -3.12862 -0.01868 0.00000 0.02105 0.02019 -3.10844 D37 -0.10114 -0.00965 0.00000 -0.07705 -0.07511 -0.17625 D38 -0.38147 0.00009 0.00000 -0.12450 -0.12298 -0.50445 D39 1.76845 0.00726 0.00000 -0.11037 -0.10904 1.65940 D40 -2.51355 0.00525 0.00000 -0.11607 -0.11434 -2.62789 D41 2.86935 -0.00862 0.00000 -0.02835 -0.02780 2.84155 D42 -1.26392 -0.00145 0.00000 -0.01421 -0.01386 -1.27778 D43 0.73727 -0.00345 0.00000 -0.01991 -0.01915 0.71811 D44 0.42233 -0.00104 0.00000 -0.02278 -0.02044 0.40189 D45 2.59222 0.00791 0.00000 -0.01139 -0.01072 2.58150 D46 -1.66755 0.00478 0.00000 -0.00197 -0.00089 -1.66844 D47 -1.68804 -0.00847 0.00000 -0.00939 -0.00734 -1.69537 D48 0.48185 0.00048 0.00000 0.00200 0.00239 0.48424 D49 2.50527 -0.00264 0.00000 0.01143 0.01221 2.51748 D50 2.56529 -0.00569 0.00000 -0.02191 -0.02052 2.54477 D51 -1.54800 0.00326 0.00000 -0.01052 -0.01080 -1.55880 D52 0.47541 0.00014 0.00000 -0.00110 -0.00097 0.47444 D53 -0.28973 0.01404 0.00000 0.13689 0.13883 -0.15090 D54 2.89937 0.02249 0.00000 0.06832 0.06699 2.96636 D55 -2.46453 0.00139 0.00000 0.12274 0.12541 -2.33912 D56 0.72457 0.00984 0.00000 0.05417 0.05356 0.77813 D57 1.81458 0.00284 0.00000 0.10600 0.10788 1.92245 D58 -1.27951 0.01129 0.00000 0.03743 0.03603 -1.24348 Item Value Threshold Converged? Maximum Force 0.368296 0.000450 NO RMS Force 0.045009 0.000300 NO Maximum Displacement 0.216391 0.001800 NO RMS Displacement 0.065402 0.001200 NO Predicted change in Energy=-4.853738D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833193 -0.277420 6.375252 2 6 0 -0.490810 -0.457870 5.699641 3 6 0 -1.341174 0.438738 6.206498 4 6 0 -0.652841 1.188347 7.286839 5 8 0 0.677245 0.696469 7.377816 6 1 0 -0.622324 -1.083418 4.822817 7 1 0 -2.444774 0.612807 5.762329 8 8 0 -0.952456 2.064127 8.076910 9 8 0 1.942802 -0.761374 6.239938 10 6 0 -2.662406 1.200766 4.483471 11 6 0 -1.464337 0.766260 3.774769 12 6 0 -0.384691 1.546505 3.859740 13 6 0 -0.203656 2.604602 4.865352 14 6 0 -1.505664 3.237409 5.355113 15 6 0 -2.667040 2.360036 5.168076 16 1 0 -3.609913 0.635684 4.446034 17 1 0 -1.459876 -0.008216 2.996207 18 1 0 0.509596 1.276430 3.275948 19 1 0 0.382465 2.127445 5.700433 20 1 0 -1.426161 3.561055 6.425968 21 1 0 -3.603331 2.683294 5.653529 22 1 0 -1.684677 4.173265 4.750956 23 1 0 0.444915 3.423354 4.449669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497330 0.000000 3 C 2.295482 1.335638 0.000000 4 C 2.277666 2.292484 1.484202 0.000000 5 O 1.406384 2.348005 2.347857 1.421038 0.000000 6 H 2.275570 1.085093 2.179054 3.351604 3.374152 7 H 3.451558 2.228958 1.202297 2.422066 3.516220 8 O 3.401034 3.496426 2.508273 1.216952 2.239452 9 O 1.218094 2.511276 3.496554 3.410979 2.240917 10 C 4.240646 2.990981 2.301121 3.449258 4.448013 11 C 3.623593 2.480198 2.456775 3.629231 4.192039 12 C 3.337326 2.722869 2.765733 3.456182 3.771887 13 C 3.414807 3.187041 2.789908 2.840976 3.275581 14 C 4.343381 3.847560 2.929926 2.942368 3.913157 15 C 4.545887 3.599880 2.554922 3.149446 4.339891 16 H 4.929182 3.534996 2.878402 4.137619 5.194109 17 H 4.092503 2.906860 3.243428 4.526875 4.925685 18 H 3.482075 3.143708 3.565838 4.176873 4.146056 19 H 2.538093 2.728821 2.465515 2.114343 2.224455 20 H 4.454340 4.189772 3.131174 2.639861 3.679155 21 H 5.382329 4.422310 3.234372 3.688898 5.024339 22 H 5.365315 4.875729 4.022845 4.050324 4.956529 23 H 4.189792 4.183529 3.896729 3.774899 4.007983 6 7 8 9 10 6 H 0.000000 7 H 2.661050 0.000000 8 O 4.539289 3.112977 0.000000 9 O 2.948189 4.622479 4.443022 0.000000 10 C 3.081328 1.424267 4.072115 5.305008 0.000000 11 C 2.286635 2.221531 4.522709 4.474295 1.458226 12 C 2.810779 2.955602 4.286585 4.050786 2.386747 13 C 3.711951 3.129605 3.341693 4.222151 2.856928 14 C 4.442203 2.817141 3.015096 5.353980 2.499145 15 C 4.019632 1.858857 3.389494 5.669456 1.346333 16 H 3.467415 1.758040 4.720782 6.000209 1.103852 17 H 2.279047 3.001188 5.510501 4.761014 2.262669 18 H 3.040219 3.918009 5.080088 3.871945 3.394913 19 H 3.476989 3.207996 2.726474 3.327310 3.407487 20 H 4.978692 3.189068 2.278332 5.483422 3.297357 21 H 4.874895 2.375081 3.644624 6.555091 2.110039 22 H 5.363439 3.778556 4.005818 6.302883 3.140581 23 H 4.646422 4.239405 4.117890 4.791730 3.820535 11 12 13 14 15 11 C 0.000000 12 C 1.334780 0.000000 13 C 2.481570 1.470918 0.000000 14 C 2.933559 2.520294 1.528246 0.000000 15 C 2.434733 2.753670 2.493936 1.467501 0.000000 16 H 2.251921 3.402264 3.956647 3.467457 2.093740 17 H 1.098177 2.078189 3.449436 4.012557 3.432620 18 H 2.098930 1.101591 2.190656 3.497090 3.852969 19 H 2.995277 2.077058 1.126311 2.217272 3.104349 20 H 3.852427 3.424705 2.201101 1.121516 2.136474 21 H 3.432209 3.856114 3.490732 2.190046 1.103087 22 H 3.550939 3.063348 2.160374 1.128219 2.104002 23 H 3.340791 2.135141 1.124185 2.158510 3.366158 16 17 18 19 20 16 H 0.000000 17 H 2.671941 0.000000 18 H 4.330129 2.367993 0.000000 19 H 4.442741 3.907442 2.572648 0.000000 20 H 4.152916 4.950161 4.346182 2.419249 0.000000 21 H 2.377140 4.347412 4.954627 4.024642 2.471275 22 H 4.039058 4.540315 3.922007 3.059406 1.802027 23 H 4.920646 4.185266 2.447670 1.802135 2.725004 21 22 23 21 H 0.000000 22 H 2.591502 0.000000 23 H 4.287805 2.277785 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119399 -0.485907 -0.072885 2 6 0 -0.968770 -0.930291 -0.921750 3 6 0 -0.138036 0.105001 -1.070014 4 6 0 -0.733934 1.291003 -0.405814 5 8 0 -1.968822 0.890734 0.172274 6 1 0 -0.792632 -1.970791 -1.174258 7 1 0 0.937476 0.006116 -1.598231 8 8 0 -0.434041 2.461945 -0.264636 9 8 0 -3.088160 -1.034564 0.421313 10 6 0 2.013046 -0.709148 -0.998162 11 6 0 1.282298 -1.722399 -0.245997 12 6 0 0.904056 -1.410567 0.995507 13 6 0 0.862746 -0.040869 1.530129 14 6 0 1.876314 0.912613 0.898393 15 6 0 2.308477 0.477427 -0.434801 16 1 0 2.391148 -0.888282 -2.019651 17 1 0 1.237132 -2.782344 -0.529668 18 1 0 0.413675 -2.183579 1.608272 19 1 0 -0.199465 0.305083 1.386601 20 1 0 1.482875 1.962178 0.860736 21 1 0 2.903469 1.203747 -1.013803 22 1 0 2.788844 0.937080 1.561393 23 1 0 1.044874 -0.055313 2.639369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3262250 0.8025919 0.6540947 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1572098483 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.001767 -0.008341 -0.011038 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.166474169475E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0004 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 -0.000989068 -0.008091254 0.001831146 2 6 0.026098034 -0.012452897 -0.002557473 3 6 -0.025187856 -0.024428888 0.042485635 4 6 0.000102846 -0.008022844 0.012201154 5 8 -0.000354047 0.002478124 0.003406238 6 1 0.001928367 -0.012666811 0.002862838 7 1 0.040329173 -0.036316869 0.077125474 8 8 -0.000660993 0.001774014 0.004400445 9 8 0.000323234 0.000026488 0.000615270 10 6 -0.026986537 0.015559667 -0.060014037 11 6 -0.020565180 0.022682596 -0.043942747 12 6 0.025294501 -0.001785483 -0.005354802 13 6 -0.000655866 0.017498716 -0.003685860 14 6 0.009749452 0.004471091 -0.012639402 15 6 -0.022287932 0.034336443 -0.005547094 16 1 -0.002824417 -0.005339712 -0.014467469 17 1 -0.010458296 -0.006561171 0.004404646 18 1 0.002958517 0.004088512 -0.002582183 19 1 0.002994235 0.009405178 -0.001303699 20 1 0.001825733 -0.001126703 0.001192666 21 1 -0.000720515 0.003774092 0.000599322 22 1 -0.000740316 0.000933244 0.000927984 23 1 0.000826928 -0.000235530 0.000041948 ------------------------------------------------------------------- Cartesian Forces: Max 0.077125474 RMS 0.018749324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.253819700 RMS 0.031421488 Search for a saddle point. Step number 5 out of a maximum of 133 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 --- -0.20237 -0.02399 -0.00511 0.00135 0.00366 Eigenvalues --- 0.00847 0.01405 0.01648 0.02574 0.02780 Eigenvalues --- 0.02928 0.03847 0.03912 0.04170 0.04457 Eigenvalues --- 0.04697 0.05932 0.06488 0.07026 0.07510 Eigenvalues --- 0.08218 0.08515 0.09950 0.11680 0.11858 Eigenvalues --- 0.12800 0.13279 0.14381 0.15172 0.16812 Eigenvalues --- 0.18208 0.20155 0.21885 0.24696 0.24881 Eigenvalues --- 0.26824 0.29266 0.31437 0.31902 0.32529 Eigenvalues --- 0.32937 0.33087 0.35845 0.36207 0.36379 Eigenvalues --- 0.36823 0.37524 0.38318 0.39788 0.41560 Eigenvalues --- 0.41929 0.43884 0.47482 0.49187 0.59452 Eigenvalues --- 0.70493 0.74393 0.78024 0.86945 1.18580 Eigenvalues --- 1.20088 2.26071 8.75512 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 -0.54035 -0.47839 -0.45390 0.20522 0.20395 D22 A16 A15 D23 A14 1 0.17584 -0.17407 0.16201 0.13942 -0.09692 RFO step: Lambda0=1.427829031D-03 Lambda=-5.99662989D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.04261769 RMS(Int)= 0.00374843 Iteration 2 RMS(Cart)= 0.00695264 RMS(Int)= 0.00186296 Iteration 3 RMS(Cart)= 0.00001343 RMS(Int)= 0.00186289 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00186289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82954 0.00021 0.00000 -0.00281 -0.00276 2.82679 R2 2.65768 0.00278 0.00000 0.00895 0.00895 2.66663 R3 2.30186 0.00022 0.00000 0.00032 0.00032 2.30218 R4 2.52399 0.03625 0.00000 0.01988 0.01992 2.54391 R5 2.05053 0.00476 0.00000 0.00317 0.00317 2.05369 R6 2.80473 0.01008 0.00000 0.01486 0.01484 2.81957 R7 2.27201 0.03415 0.00000 -0.06431 -0.06431 2.20770 R8 2.68537 0.00008 0.00000 -0.01369 -0.01375 2.67163 R9 2.29971 0.00430 0.00000 0.00235 0.00235 2.30206 R10 2.69147 0.17452 0.00000 0.21953 0.21953 2.91101 R11 2.75565 0.00862 0.00000 -0.01839 -0.01784 2.73781 R12 2.54420 0.03398 0.00000 -0.00437 -0.00356 2.54064 R13 2.08598 0.00565 0.00000 -0.00566 -0.00566 2.08032 R14 2.52237 0.03257 0.00000 0.01468 0.01443 2.53680 R15 2.07525 0.00146 0.00000 0.00044 0.00044 2.07569 R16 2.77963 0.01295 0.00000 0.00770 0.00618 2.78581 R17 2.08170 0.00277 0.00000 0.00260 0.00260 2.08431 R18 2.88797 0.00160 0.00000 -0.01005 -0.01002 2.87794 R19 2.12842 -0.00339 0.00000 0.00123 0.00123 2.12965 R20 2.12440 0.00029 0.00000 -0.00106 -0.00106 2.12335 R21 2.77317 0.01838 0.00000 0.03179 0.03222 2.80540 R22 2.11936 0.00094 0.00000 0.00440 0.00440 2.12376 R23 2.13203 0.00039 0.00000 -0.00201 -0.00201 2.13001 R24 2.08453 0.00198 0.00000 -0.00345 -0.00345 2.08108 A1 1.88289 0.00175 0.00000 0.00624 0.00629 1.88919 A2 2.35673 -0.00021 0.00000 0.00139 0.00131 2.35804 A3 2.04353 -0.00152 0.00000 -0.00773 -0.00781 2.03573 A4 1.88688 0.00001 0.00000 -0.00654 -0.00663 1.88025 A5 2.14272 -0.00494 0.00000 0.00298 0.00268 2.14540 A6 2.23506 0.00628 0.00000 -0.00342 -0.00370 2.23136 A7 1.89652 -0.01127 0.00000 -0.00304 -0.00298 1.89354 A8 2.14290 0.02781 0.00000 0.01358 0.01354 2.15644 A9 2.24144 -0.01542 0.00000 -0.01015 -0.01019 2.23124 A10 1.88165 0.00474 0.00000 0.00250 0.00247 1.88412 A11 2.37727 -0.00117 0.00000 -0.00895 -0.00894 2.36833 A12 2.02415 -0.00362 0.00000 0.00647 0.00648 2.03063 A13 1.87323 0.00473 0.00000 0.00118 0.00116 1.87439 A14 2.13145 0.25382 0.00000 -0.00158 -0.00158 2.12988 A15 1.75976 0.04526 0.00000 -0.02135 -0.01879 1.74096 A16 1.47003 0.03198 0.00000 -0.02404 -0.02470 1.44532 A17 1.52106 -0.04431 0.00000 0.05727 0.05717 1.57823 A18 2.10195 -0.01105 0.00000 0.01297 0.01379 2.11574 A19 2.13674 -0.00044 0.00000 -0.03683 -0.03747 2.09927 A20 2.04326 0.00977 0.00000 0.02344 0.02315 2.06641 A21 2.04816 0.00771 0.00000 0.00432 0.00390 2.05206 A22 2.16281 -0.01290 0.00000 -0.00102 -0.00210 2.16071 A23 2.04215 0.00424 0.00000 -0.02042 -0.02178 2.02037 A24 2.16949 0.00079 0.00000 -0.00300 -0.00354 2.16596 A25 2.07099 0.00288 0.00000 0.00253 0.00279 2.07377 A26 2.02501 -0.00190 0.00000 -0.00290 -0.00276 2.02225 A27 1.99555 -0.00754 0.00000 -0.02190 -0.02111 1.97445 A28 1.84023 0.00788 0.00000 0.00546 0.00431 1.84455 A29 1.91996 0.00007 0.00000 0.00632 0.00701 1.92697 A30 1.96185 0.00143 0.00000 0.00121 0.00063 1.96248 A31 1.88435 0.00196 0.00000 0.01665 0.01679 1.90114 A32 1.85717 -0.00363 0.00000 -0.00724 -0.00716 1.85001 A33 1.96691 0.01511 0.00000 0.02428 0.02467 1.99158 A34 1.94453 0.00009 0.00000 -0.02387 -0.02615 1.91838 A35 1.88288 -0.00935 0.00000 0.00931 0.01153 1.89441 A36 1.92872 -0.00490 0.00000 -0.01221 -0.01131 1.91741 A37 1.87770 -0.00419 0.00000 -0.01041 -0.01165 1.86605 A38 1.85790 0.00221 0.00000 0.01346 0.01353 1.87143 A39 2.18571 -0.00532 0.00000 -0.02861 -0.03013 2.15557 A40 2.07035 0.00543 0.00000 0.12053 0.11454 2.18489 A41 2.02688 0.00003 0.00000 -0.08871 -0.09169 1.93519 D1 0.08308 0.00097 0.00000 -0.00346 -0.00345 0.07964 D2 3.03404 0.00867 0.00000 -0.03947 -0.03951 2.99453 D3 -3.05025 -0.00242 0.00000 0.01331 0.01336 -3.03689 D4 -0.09929 0.00529 0.00000 -0.02269 -0.02270 -0.12200 D5 -0.06998 0.00156 0.00000 0.00505 0.00505 -0.06492 D6 3.06506 0.00425 0.00000 -0.00823 -0.00818 3.05688 D7 -0.06010 -0.00313 0.00000 0.00010 0.00012 -0.05998 D8 3.01391 0.01221 0.00000 0.00515 0.00522 3.01913 D9 -2.99794 -0.00970 0.00000 0.03771 0.03762 -2.96031 D10 0.07607 0.00563 0.00000 0.04275 0.04272 0.11879 D11 0.01787 0.00437 0.00000 0.00342 0.00340 0.02126 D12 -3.10523 0.00818 0.00000 0.00195 0.00195 -3.10329 D13 -3.05119 -0.01428 0.00000 -0.00322 -0.00320 -3.05439 D14 0.10890 -0.01047 0.00000 -0.00468 -0.00465 0.10425 D15 -1.20571 -0.01360 0.00000 0.00052 0.00051 -1.20520 D16 1.85412 0.00565 0.00000 0.00720 0.00721 1.86133 D17 0.03492 -0.00384 0.00000 -0.00563 -0.00560 0.02932 D18 -3.12091 -0.00677 0.00000 -0.00468 -0.00465 -3.12556 D19 0.53020 -0.01388 0.00000 -0.02511 -0.02437 0.50583 D20 -1.56304 -0.00753 0.00000 -0.03454 -0.03532 -1.59836 D21 2.66798 -0.02013 0.00000 -0.05284 -0.05279 2.61518 D22 -1.54128 -0.04219 0.00000 0.00256 0.00061 -1.54068 D23 1.86969 -0.03893 0.00000 0.08074 0.08062 1.95032 D24 0.02307 0.01984 0.00000 -0.03577 -0.03730 -0.01422 D25 -2.84913 0.02310 0.00000 0.04241 0.04272 -2.80641 D26 3.10955 -0.01795 0.00000 -0.04422 -0.04711 3.06243 D27 0.23734 -0.01469 0.00000 0.03396 0.03291 0.27024 D28 1.65639 0.05136 0.00000 -0.01194 -0.00971 1.64668 D29 -1.46031 0.04463 0.00000 -0.17276 -0.17830 -1.63861 D30 -0.07466 -0.01973 0.00000 0.02683 0.02709 -0.04757 D31 3.09183 -0.02646 0.00000 -0.13399 -0.14151 2.95032 D32 3.11918 0.01637 0.00000 0.03669 0.03859 -3.12541 D33 0.00248 0.00964 0.00000 -0.12413 -0.13001 -0.12752 D34 0.28364 -0.01104 0.00000 0.04412 0.04471 0.32835 D35 -3.06735 -0.00091 0.00000 0.02416 0.02484 -3.04251 D36 -3.10844 -0.01682 0.00000 -0.02584 -0.02617 -3.13461 D37 -0.17625 -0.00670 0.00000 -0.04581 -0.04604 -0.22229 D38 -0.50445 0.00375 0.00000 -0.03239 -0.03136 -0.53581 D39 1.65940 0.00653 0.00000 -0.04082 -0.04075 1.61866 D40 -2.62789 0.00647 0.00000 -0.04342 -0.04350 -2.67139 D41 2.84155 -0.00664 0.00000 -0.01349 -0.01264 2.82892 D42 -1.27778 -0.00387 0.00000 -0.02193 -0.02202 -1.29980 D43 0.71811 -0.00392 0.00000 -0.02452 -0.02478 0.69333 D44 0.40189 0.00078 0.00000 0.02197 0.02089 0.42278 D45 2.58150 0.00596 0.00000 0.00573 0.00403 2.58553 D46 -1.66844 0.00307 0.00000 0.01431 0.01253 -1.65591 D47 -1.69537 -0.00516 0.00000 0.03002 0.03015 -1.66523 D48 0.48424 0.00002 0.00000 0.01378 0.01328 0.49752 D49 2.51748 -0.00287 0.00000 0.02236 0.02178 2.53926 D50 2.54477 -0.00277 0.00000 0.02772 0.02794 2.57271 D51 -1.55880 0.00241 0.00000 0.01148 0.01108 -1.54773 D52 0.47444 -0.00048 0.00000 0.02006 0.01957 0.49401 D53 -0.15090 0.00814 0.00000 -0.02331 -0.02224 -0.17313 D54 2.96636 0.01479 0.00000 0.13660 0.12770 3.09406 D55 -2.33912 0.00043 0.00000 -0.00061 0.00272 -2.33641 D56 0.77813 0.00708 0.00000 0.15930 0.15265 0.93078 D57 1.92245 0.00279 0.00000 -0.00423 -0.00090 1.92155 D58 -1.24348 0.00945 0.00000 0.15567 0.14903 -1.09444 Item Value Threshold Converged? Maximum Force 0.253820 0.000450 NO RMS Force 0.031421 0.000300 NO Maximum Displacement 0.261112 0.001800 NO RMS Displacement 0.045027 0.001200 NO Predicted change in Energy=-2.813738D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849889 -0.296608 6.399903 2 6 0 -0.477311 -0.495997 5.739287 3 6 0 -1.330107 0.411607 6.250356 4 6 0 -0.622296 1.177889 7.317143 5 8 0 0.704599 0.695811 7.392501 6 1 0 -0.609130 -1.109069 4.851688 7 1 0 -2.412695 0.580450 5.844967 8 8 0 -0.921453 2.062284 8.099674 9 8 0 1.965085 -0.765140 6.255055 10 6 0 -2.679207 1.202139 4.460977 11 6 0 -1.483209 0.773156 3.764882 12 6 0 -0.403801 1.568052 3.836269 13 6 0 -0.210801 2.609675 4.861454 14 6 0 -1.518269 3.224118 5.343468 15 6 0 -2.702336 2.346273 5.166643 16 1 0 -3.611342 0.623357 4.371378 17 1 0 -1.481770 0.038381 2.948422 18 1 0 0.486495 1.310690 3.238210 19 1 0 0.364657 2.114500 5.694335 20 1 0 -1.424622 3.526231 6.421885 21 1 0 -3.607766 2.821468 5.575494 22 1 0 -1.713814 4.162113 4.749830 23 1 0 0.453291 3.426914 4.469486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495870 0.000000 3 C 2.297022 1.346179 0.000000 4 C 2.276576 2.304896 1.492052 0.000000 5 O 1.411118 2.355936 2.350594 1.413764 0.000000 6 H 2.277235 1.086768 2.188272 3.362859 3.382189 7 H 3.423688 2.217120 1.168267 2.393693 3.482196 8 O 3.404592 3.509059 2.512312 1.218197 2.238613 9 O 1.218264 2.510727 3.499006 3.405574 2.239863 10 C 4.296533 3.060407 2.376319 3.519823 4.505590 11 C 3.678461 2.553596 2.516295 3.677436 4.236992 12 C 3.408946 2.808412 2.832530 3.509480 3.825721 13 C 3.455195 3.238336 2.830795 2.872238 3.302580 14 C 4.372612 3.883237 2.961093 2.980808 3.941068 15 C 4.596090 3.654744 2.607754 3.211905 4.391545 16 H 4.986364 3.598094 2.963011 4.233135 5.268755 17 H 4.178705 3.013872 3.326420 4.595966 4.996225 18 H 3.565356 3.232402 3.630622 4.229036 4.205208 19 H 2.558656 2.743288 2.466015 2.117740 2.238751 20 H 4.448368 4.188276 3.120775 2.638166 3.672459 21 H 5.502066 4.564226 3.383874 3.827235 5.139691 22 H 5.401436 4.919955 4.057722 4.085107 4.984745 23 H 4.212887 4.227014 3.929896 3.784726 4.008254 6 7 8 9 10 6 H 0.000000 7 H 2.663442 0.000000 8 O 4.550213 3.082748 0.000000 9 O 2.952001 4.598233 4.441739 0.000000 10 C 3.127228 1.540440 4.131545 5.353350 0.000000 11 C 2.342634 2.286446 4.557174 4.523057 1.448788 12 C 2.870578 3.007637 4.323060 4.111682 2.387808 13 C 3.740030 3.151729 3.360168 4.250409 2.869594 14 C 4.454761 2.835574 3.050035 5.373912 2.492984 15 C 4.052172 1.913673 3.443089 5.714048 1.344448 16 H 3.499325 1.900016 4.817282 6.047537 1.100860 17 H 2.387586 3.090378 5.562871 4.843581 2.253001 18 H 3.107884 3.966577 5.116741 3.949259 3.395381 19 H 3.471271 3.176427 2.728087 3.341871 3.408620 20 H 4.961507 3.160181 2.282826 5.471179 3.289460 21 H 4.996482 2.554011 3.763525 6.661999 2.174074 22 H 5.386656 3.809996 4.032192 6.330705 3.126798 23 H 4.674395 4.267104 4.114656 4.800739 3.842166 11 12 13 14 15 11 C 0.000000 12 C 1.342415 0.000000 13 C 2.488834 1.474188 0.000000 14 C 2.915541 2.501249 1.522942 0.000000 15 C 2.434317 2.767451 2.523939 1.484552 0.000000 16 H 2.217934 3.386313 3.968541 3.477049 2.104086 17 H 1.098409 2.071276 3.447696 3.985787 3.425879 18 H 2.108568 1.102967 2.192830 3.480287 3.867807 19 H 2.989415 2.083637 1.126961 2.213543 3.120677 20 H 3.826554 3.400286 2.179078 1.123843 2.144874 21 H 3.462317 3.855042 3.477655 2.140551 1.101260 22 H 3.536712 3.046290 2.163694 1.127155 2.109072 23 H 3.359900 2.142647 1.123626 2.166107 3.407608 16 17 18 19 20 16 H 0.000000 17 H 2.627181 0.000000 18 H 4.306828 2.361528 0.000000 19 H 4.447730 3.906355 2.587181 0.000000 20 H 4.172889 4.922733 4.323976 2.392453 0.000000 21 H 2.506312 4.378006 4.950588 4.036592 2.445237 22 H 4.033191 4.506005 3.906017 3.066733 1.812111 23 H 4.938704 4.188108 2.448581 1.797371 2.710771 21 22 23 21 H 0.000000 22 H 2.462946 0.000000 23 H 4.252293 2.305527 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.134911 -0.520419 -0.075710 2 6 0 -0.992022 -0.942729 -0.943516 3 6 0 -0.175098 0.117154 -1.090078 4 6 0 -0.790259 1.287894 -0.399307 5 8 0 -2.002169 0.859251 0.189138 6 1 0 -0.784991 -1.982349 -1.183084 7 1 0 0.865249 0.062353 -1.618777 8 8 0 -0.503839 2.462801 -0.252474 9 8 0 -3.084228 -1.086178 0.437008 10 6 0 2.057542 -0.691603 -0.999954 11 6 0 1.344114 -1.702877 -0.246740 12 6 0 0.975628 -1.398777 1.007779 13 6 0 0.883046 -0.023951 1.531719 14 6 0 1.876531 0.931295 0.883767 15 6 0 2.326151 0.513551 -0.467983 16 1 0 2.445953 -0.918732 -2.004664 17 1 0 1.359724 -2.773091 -0.493526 18 1 0 0.516364 -2.183577 1.632040 19 1 0 -0.186374 0.292474 1.369671 20 1 0 1.439084 1.965493 0.837952 21 1 0 3.003259 1.263728 -0.905628 22 1 0 2.796355 0.986404 1.532893 23 1 0 1.042931 -0.016912 2.643889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3174609 0.7842276 0.6419227 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 468.0140667354 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000144 -0.002396 -0.009326 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.872115716834E-02 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -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 0.000721255 -0.006656939 0.002309873 2 6 0.016148187 0.002312302 -0.000520921 3 6 -0.014524744 -0.024734283 0.029926901 4 6 -0.004802097 -0.008532792 0.009535886 5 8 0.001204258 -0.000559795 0.001167290 6 1 0.001109395 -0.011231681 0.003770524 7 1 0.031244376 -0.026638953 0.058799928 8 8 -0.000026630 0.000155738 0.002487411 9 8 -0.000859843 -0.000063156 0.000865279 10 6 -0.030560256 0.009547778 -0.038327714 11 6 -0.005527549 0.027939098 -0.038477210 12 6 0.022215965 -0.007989339 -0.001263566 13 6 -0.003040883 0.011179740 -0.007290944 14 6 0.004647364 0.000248894 -0.005956844 15 6 -0.003634750 0.042916540 -0.012122240 16 1 -0.002747980 -0.004114403 -0.009006449 17 1 -0.010321245 -0.009072850 0.005782188 18 1 0.001303469 0.004282011 -0.002482609 19 1 0.002264814 0.008496466 -0.001577013 20 1 0.000182540 0.000040574 -0.000101486 21 1 -0.004851306 -0.008362685 0.001717637 22 1 0.000085613 0.000750866 0.001105399 23 1 -0.000229953 0.000086867 -0.000341319 ------------------------------------------------------------------- Cartesian Forces: Max 0.058799928 RMS 0.015055930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.200000622 RMS 0.024664848 Search for a saddle point. Step number 6 out of a maximum of 133 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 --- -0.20176 -0.01103 0.00080 0.00351 0.00828 Eigenvalues --- 0.01376 0.01556 0.02267 0.02698 0.02816 Eigenvalues --- 0.03336 0.03869 0.03916 0.04180 0.04485 Eigenvalues --- 0.04683 0.05984 0.06503 0.07023 0.07458 Eigenvalues --- 0.08216 0.08504 0.09946 0.11502 0.11808 Eigenvalues --- 0.12757 0.12968 0.14398 0.15127 0.16561 Eigenvalues --- 0.18137 0.20005 0.21853 0.24673 0.24878 Eigenvalues --- 0.26683 0.29267 0.31436 0.31900 0.32530 Eigenvalues --- 0.32924 0.33082 0.35844 0.36201 0.36376 Eigenvalues --- 0.36819 0.37511 0.38348 0.39801 0.41568 Eigenvalues --- 0.41909 0.43872 0.47422 0.49159 0.59186 Eigenvalues --- 0.70296 0.74372 0.78024 0.86760 1.18581 Eigenvalues --- 1.20091 2.25961 8.76269 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 -0.54330 -0.47885 -0.44743 0.20392 0.20353 D22 A16 A15 D23 A14 1 0.17605 -0.17235 0.16361 0.13150 -0.09610 RFO step: Lambda0=5.807315253D-04 Lambda=-4.44719361D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.08671801 RMS(Int)= 0.00290045 Iteration 2 RMS(Cart)= 0.00740965 RMS(Int)= 0.00110769 Iteration 3 RMS(Cart)= 0.00002147 RMS(Int)= 0.00110765 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00110765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82679 -0.00048 0.00000 -0.00267 -0.00264 2.82415 R2 2.66663 -0.00058 0.00000 -0.00361 -0.00371 2.66292 R3 2.30218 -0.00087 0.00000 -0.00117 -0.00117 2.30101 R4 2.54391 0.01899 0.00000 0.00046 0.00053 2.54444 R5 2.05369 0.00312 0.00000 0.00129 0.00129 2.05498 R6 2.81957 0.00402 0.00000 -0.01628 -0.01624 2.80333 R7 2.20770 0.02336 0.00000 -0.07016 -0.07016 2.13755 R8 2.67163 0.00190 0.00000 0.01167 0.01162 2.68325 R9 2.30206 0.00172 0.00000 -0.00167 -0.00167 2.30039 R10 2.91101 0.13322 0.00000 0.18030 0.18030 3.09131 R11 2.73781 0.01194 0.00000 0.02190 0.02159 2.75940 R12 2.54064 0.02290 0.00000 -0.00572 -0.00599 2.53465 R13 2.08032 0.00522 0.00000 -0.01056 -0.01056 2.06976 R14 2.53680 0.02103 0.00000 -0.01443 -0.01426 2.52254 R15 2.07569 0.00176 0.00000 0.00813 0.00813 2.08382 R16 2.78581 0.00857 0.00000 0.00468 0.00557 2.79138 R17 2.08431 0.00140 0.00000 -0.00208 -0.00208 2.08223 R18 2.87794 0.00327 0.00000 0.00176 0.00156 2.87950 R19 2.12965 -0.00374 0.00000 -0.00528 -0.00528 2.12437 R20 2.12335 0.00005 0.00000 -0.00152 -0.00152 2.12183 R21 2.80540 0.00926 0.00000 -0.01511 -0.01538 2.79002 R22 2.12376 -0.00007 0.00000 0.00073 0.00073 2.12449 R23 2.13001 0.00003 0.00000 -0.00029 -0.00029 2.12973 R24 2.08108 0.00102 0.00000 0.00432 0.00432 2.08540 A1 1.88919 -0.00029 0.00000 -0.00564 -0.00566 1.88353 A2 2.35804 0.00048 0.00000 0.00506 0.00506 2.36310 A3 2.03573 -0.00012 0.00000 0.00071 0.00070 2.03643 A4 1.88025 0.00263 0.00000 0.00081 0.00066 1.88090 A5 2.14540 -0.00483 0.00000 0.02156 0.02098 2.16638 A6 2.23136 0.00388 0.00000 -0.03063 -0.03061 2.20076 A7 1.89354 -0.00834 0.00000 0.00565 0.00565 1.89919 A8 2.15644 0.02004 0.00000 -0.07276 -0.07295 2.08350 A9 2.23124 -0.01082 0.00000 0.06851 0.06845 2.29969 A10 1.88412 0.00347 0.00000 -0.00605 -0.00615 1.87797 A11 2.36833 -0.00068 0.00000 0.01007 0.01001 2.37834 A12 2.03063 -0.00283 0.00000 -0.00431 -0.00437 2.02625 A13 1.87439 0.00252 0.00000 0.00351 0.00332 1.87771 A14 2.12988 0.20000 0.00000 -0.01101 -0.01101 2.11886 A15 1.74096 0.03453 0.00000 0.01634 0.01733 1.75830 A16 1.44532 0.02922 0.00000 0.05359 0.05589 1.50122 A17 1.57823 -0.03898 0.00000 -0.00158 -0.00295 1.57528 A18 2.11574 -0.00950 0.00000 -0.07980 -0.08163 2.03410 A19 2.09927 0.00151 0.00000 0.03311 0.03291 2.13218 A20 2.06641 0.00640 0.00000 0.04238 0.04176 2.10817 A21 2.05206 0.00640 0.00000 0.07116 0.06904 2.12110 A22 2.16071 -0.01203 0.00000 -0.10106 -0.10257 2.05815 A23 2.02037 0.00500 0.00000 0.05546 0.05599 2.07636 A24 2.16596 -0.00091 0.00000 -0.03136 -0.03218 2.13377 A25 2.07377 0.00323 0.00000 0.03560 0.03558 2.10935 A26 2.02225 -0.00045 0.00000 0.00532 0.00514 2.02739 A27 1.97445 -0.00317 0.00000 -0.00053 -0.00158 1.97287 A28 1.84455 0.00544 0.00000 0.00576 0.00645 1.85100 A29 1.92697 -0.00056 0.00000 0.00316 0.00305 1.93003 A30 1.96248 0.00019 0.00000 -0.01413 -0.01377 1.94871 A31 1.90114 0.00058 0.00000 0.01162 0.01183 1.91297 A32 1.85001 -0.00240 0.00000 -0.00655 -0.00666 1.84335 A33 1.99158 0.00962 0.00000 -0.00155 -0.00248 1.98909 A34 1.91838 0.00181 0.00000 -0.00055 0.00102 1.91940 A35 1.89441 -0.00714 0.00000 0.00942 0.00827 1.90269 A36 1.91741 -0.00313 0.00000 -0.01041 -0.01059 1.90683 A37 1.86605 -0.00265 0.00000 0.00105 0.00175 1.86779 A38 1.87143 0.00082 0.00000 0.00271 0.00259 1.87402 A39 2.15557 -0.00155 0.00000 0.04403 0.04279 2.19837 A40 2.18489 -0.00653 0.00000 -0.04542 -0.04452 2.14037 A41 1.93519 0.00757 0.00000 0.00162 0.00191 1.93711 D1 0.07964 0.00048 0.00000 0.01921 0.01903 0.09867 D2 2.99453 0.00832 0.00000 -0.02073 -0.02173 2.97281 D3 -3.03689 -0.00289 0.00000 0.01237 0.01267 -3.02423 D4 -0.12200 0.00496 0.00000 -0.02757 -0.02809 -0.15009 D5 -0.06492 0.00161 0.00000 -0.02883 -0.02871 -0.09363 D6 3.05688 0.00427 0.00000 -0.02334 -0.02361 3.03327 D7 -0.05998 -0.00218 0.00000 -0.00234 -0.00216 -0.06214 D8 3.01913 0.01125 0.00000 0.02320 0.02228 3.04141 D9 -2.96031 -0.00904 0.00000 0.03097 0.03075 -2.92957 D10 0.11879 0.00440 0.00000 0.05651 0.05519 0.17398 D11 0.02126 0.00325 0.00000 -0.01570 -0.01574 0.00552 D12 -3.10329 0.00680 0.00000 0.00765 0.00819 -3.09510 D13 -3.05439 -0.01237 0.00000 -0.03596 -0.03723 -3.09161 D14 0.10425 -0.00882 0.00000 -0.01261 -0.01330 0.09094 D15 -1.20520 -0.00675 0.00000 -0.08402 -0.08398 -1.28918 D16 1.86133 0.00982 0.00000 -0.05718 -0.05721 1.80412 D17 0.02932 -0.00304 0.00000 0.02760 0.02761 0.05692 D18 -3.12556 -0.00580 0.00000 0.00957 0.00936 -3.11620 D19 0.50583 -0.01334 0.00000 -0.04257 -0.04239 0.46345 D20 -1.59836 -0.00578 0.00000 0.03251 0.03233 -1.56603 D21 2.61518 -0.01592 0.00000 -0.00728 -0.00728 2.60790 D22 -1.54068 -0.03755 0.00000 0.07477 0.07479 -1.46588 D23 1.95032 -0.03663 0.00000 -0.02461 -0.02180 1.92852 D24 -0.01422 0.01619 0.00000 0.13613 0.13482 0.12059 D25 -2.80641 0.01711 0.00000 0.03675 0.03822 -2.76819 D26 3.06243 -0.01277 0.00000 0.05889 0.05904 3.12147 D27 0.27024 -0.01185 0.00000 -0.04049 -0.03756 0.23269 D28 1.64668 0.04285 0.00000 -0.07646 -0.07656 1.57013 D29 -1.63861 0.03857 0.00000 -0.07395 -0.07464 -1.71326 D30 -0.04757 -0.01546 0.00000 -0.13162 -0.12805 -0.17562 D31 2.95032 -0.01974 0.00000 -0.12912 -0.12614 2.82418 D32 -3.12541 0.01314 0.00000 -0.05557 -0.05315 3.10462 D33 -0.12752 0.00886 0.00000 -0.05306 -0.05124 -0.17876 D34 0.32835 -0.01028 0.00000 -0.08365 -0.08672 0.24163 D35 -3.04251 -0.00038 0.00000 -0.03149 -0.03442 -3.07694 D36 -3.13461 -0.01460 0.00000 -0.02428 -0.02072 3.12785 D37 -0.22229 -0.00470 0.00000 0.02787 0.03157 -0.19071 D38 -0.53581 0.00454 0.00000 0.02264 0.02203 -0.51379 D39 1.61866 0.00661 0.00000 0.00864 0.00832 1.62698 D40 -2.67139 0.00644 0.00000 0.00557 0.00545 -2.66594 D41 2.82892 -0.00554 0.00000 -0.03193 -0.03193 2.79699 D42 -1.29980 -0.00347 0.00000 -0.04592 -0.04563 -1.34543 D43 0.69333 -0.00364 0.00000 -0.04899 -0.04850 0.64484 D44 0.42278 0.00003 0.00000 0.00443 0.00483 0.42761 D45 2.58553 0.00441 0.00000 -0.01090 -0.01013 2.57540 D46 -1.65591 0.00228 0.00000 -0.00250 -0.00161 -1.65752 D47 -1.66523 -0.00492 0.00000 0.00757 0.00748 -1.65774 D48 0.49752 -0.00055 0.00000 -0.00775 -0.00747 0.49005 D49 2.53926 -0.00267 0.00000 0.00064 0.00105 2.54031 D50 2.57271 -0.00244 0.00000 0.01667 0.01646 2.58916 D51 -1.54773 0.00194 0.00000 0.00135 0.00150 -1.54623 D52 0.49401 -0.00019 0.00000 0.00974 0.01002 0.50404 D53 -0.17313 0.00680 0.00000 0.05947 0.06170 -0.11144 D54 3.09406 0.01148 0.00000 0.06140 0.06391 -3.12522 D55 -2.33641 -0.00023 0.00000 0.06948 0.07035 -2.26606 D56 0.93078 0.00445 0.00000 0.07142 0.07256 1.00334 D57 1.92155 0.00188 0.00000 0.07106 0.07177 1.99332 D58 -1.09444 0.00656 0.00000 0.07300 0.07399 -1.02046 Item Value Threshold Converged? Maximum Force 0.200001 0.000450 NO RMS Force 0.024665 0.000300 NO Maximum Displacement 0.340846 0.001800 NO RMS Displacement 0.088089 0.001200 NO Predicted change in Energy=-2.165044D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841705 -0.390377 6.381574 2 6 0 -0.526030 -0.558206 5.803137 3 6 0 -1.310694 0.408047 6.316565 4 6 0 -0.525885 1.186340 7.305997 5 8 0 0.780682 0.632114 7.349306 6 1 0 -0.748972 -1.168680 4.931261 7 1 0 -2.369117 0.524519 5.934915 8 8 0 -0.741085 2.110452 8.068595 9 8 0 1.930421 -0.903074 6.195848 10 6 0 -2.678449 1.167040 4.462678 11 6 0 -1.441259 0.842017 3.758447 12 6 0 -0.358836 1.617225 3.854828 13 6 0 -0.229211 2.665334 4.887586 14 6 0 -1.569362 3.253532 5.311715 15 6 0 -2.717032 2.351292 5.091237 16 1 0 -3.578251 0.548554 4.376354 17 1 0 -1.486300 0.084820 2.958076 18 1 0 0.549176 1.395038 3.271511 19 1 0 0.305407 2.185391 5.752218 20 1 0 -1.533154 3.549183 6.395769 21 1 0 -3.661916 2.831215 5.398937 22 1 0 -1.765510 4.188759 4.714209 23 1 0 0.447758 3.487761 4.532543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494475 0.000000 3 C 2.296634 1.346458 0.000000 4 C 2.282738 2.302614 1.483456 0.000000 5 O 1.409154 2.348403 2.343205 1.419915 0.000000 6 H 2.288977 1.087451 2.172709 3.351904 3.380775 7 H 3.368370 2.141641 1.131142 2.390686 3.454463 8 O 3.406670 3.507176 2.508435 1.217312 2.240230 9 O 1.217644 2.511436 3.498348 3.410502 2.238117 10 C 4.301069 3.066954 2.425638 3.566282 4.536998 11 C 3.689379 2.641784 2.597950 3.679889 4.227925 12 C 3.443285 2.925126 2.903152 3.481973 3.805301 13 C 3.565982 3.364155 2.882174 2.850290 3.348721 14 C 4.498434 3.982383 3.028765 3.056025 4.067716 15 C 4.674005 3.711127 2.693588 3.326169 4.504270 16 H 4.943532 3.546361 2.987637 4.278612 5.276904 17 H 4.167225 3.070825 3.378574 4.586956 4.972086 18 H 3.598024 3.373479 3.702111 4.180478 4.155004 19 H 2.705233 2.867264 2.467635 2.025680 2.277991 20 H 4.600031 4.270381 3.149999 2.725094 3.843483 21 H 5.623774 4.635227 3.498862 4.022087 5.326975 22 H 5.526858 5.025509 4.131366 4.155545 5.106520 23 H 4.314402 4.351151 3.969827 3.733172 4.024886 6 7 8 9 10 6 H 0.000000 7 H 2.549336 0.000000 8 O 4.538241 3.117413 0.000000 9 O 2.974706 4.537856 4.441335 0.000000 10 C 3.065622 1.635849 4.200719 5.341436 0.000000 11 C 2.428510 2.387203 4.547147 4.511596 1.460212 12 C 3.012006 3.092248 4.259721 4.131947 2.439827 13 C 3.869331 3.202996 3.269362 4.371395 2.902447 14 C 4.513728 2.911271 3.097267 5.505229 2.510853 15 C 4.035970 2.042042 3.581485 5.780129 1.341278 16 H 3.355836 1.972738 4.911383 5.980239 1.095272 17 H 2.451198 3.135964 5.547606 4.809687 2.203690 18 H 3.318525 4.045734 5.018825 3.967481 3.447960 19 H 3.610468 3.153562 2.542904 3.517968 3.406369 20 H 5.001795 3.171721 2.344284 5.644370 3.274621 21 H 4.970224 2.698046 4.022167 6.771575 2.147852 22 H 5.457345 3.909107 4.076851 6.463894 3.166625 23 H 4.824270 4.322295 3.976681 4.923851 3.894072 11 12 13 14 15 11 C 0.000000 12 C 1.334870 0.000000 13 C 2.463432 1.477134 0.000000 14 C 2.871315 2.503077 1.523767 0.000000 15 C 2.383659 2.762001 2.515820 1.476413 0.000000 16 H 2.243805 3.432008 3.994770 3.496776 2.121938 17 H 1.102711 2.103237 3.458661 3.948069 3.346934 18 H 2.122445 1.101868 2.198008 3.479172 3.859267 19 H 2.971636 2.089048 1.124167 2.202210 3.098315 20 H 3.780563 3.401157 2.180842 1.124230 2.130332 21 H 3.402856 3.842966 3.474545 2.136526 1.103546 22 H 3.495611 3.054514 2.170506 1.127004 2.103290 23 H 3.341791 2.146810 1.122822 2.175028 3.408753 16 17 18 19 20 16 H 0.000000 17 H 2.569595 0.000000 18 H 4.355786 2.440918 0.000000 19 H 4.433401 3.928084 2.614956 0.000000 20 H 4.155025 4.880752 4.328676 2.377897 0.000000 21 H 2.502643 4.270105 4.931719 4.035041 2.457800 22 H 4.080597 4.472615 3.904360 3.062620 1.814026 23 H 4.987192 4.218950 2.445399 1.789983 2.720183 21 22 23 21 H 0.000000 22 H 2.430666 0.000000 23 H 4.251013 2.328724 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169791 -0.524264 -0.059517 2 6 0 -1.051573 -0.948139 -0.955829 3 6 0 -0.228839 0.106062 -1.113044 4 6 0 -0.809254 1.275246 -0.408226 5 8 0 -2.027689 0.855677 0.188043 6 1 0 -0.818439 -1.983610 -1.192464 7 1 0 0.740803 -0.026577 -1.680217 8 8 0 -0.517893 2.448173 -0.262628 9 8 0 -3.106857 -1.083046 0.481154 10 6 0 2.011919 -0.818278 -1.021830 11 6 0 1.325503 -1.704821 -0.086367 12 6 0 0.968151 -1.292447 1.131880 13 6 0 0.963088 0.135208 1.510958 14 6 0 1.999211 0.956867 0.753863 15 6 0 2.390476 0.377466 -0.546522 16 1 0 2.326261 -1.151175 -2.016812 17 1 0 1.321982 -2.785261 -0.306840 18 1 0 0.505239 -1.987581 1.850638 19 1 0 -0.080966 0.504478 1.317721 20 1 0 1.618173 2.002439 0.594234 21 1 0 3.152830 1.001366 -1.043893 22 1 0 2.935420 1.031321 1.376845 23 1 0 1.124871 0.250766 2.616038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3217639 0.7605056 0.6307071 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 466.0605895350 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999566 0.027567 -0.008669 0.005653 Ang= 3.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.267822096378E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -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 -0.000900311 -0.006801290 0.003369199 2 6 0.018375932 0.003293093 -0.007286783 3 6 -0.011169581 -0.025853526 0.019205864 4 6 -0.000599220 -0.010173853 0.014603577 5 8 -0.000557671 0.003128716 0.000769196 6 1 0.001853210 -0.011742457 0.003925575 7 1 0.014722165 -0.010116020 0.045758656 8 8 -0.000853086 0.001814611 0.003013197 9 8 0.000095908 -0.000700237 0.000379373 10 6 -0.001695211 0.017791931 -0.037536403 11 6 -0.018957950 -0.002151626 -0.028941533 12 6 0.016254599 -0.000097289 0.002542445 13 6 -0.001396104 0.010636264 -0.006795503 14 6 0.008123343 0.000672471 -0.007682784 15 6 -0.020085724 0.035476734 -0.004131688 16 1 -0.001495505 -0.004645574 -0.007613545 17 1 -0.002518484 -0.004937130 0.004524874 18 1 -0.000408650 0.002868462 -0.002599640 19 1 0.003885891 0.007262282 -0.001519962 20 1 0.001036754 -0.000150958 0.000360115 21 1 -0.003743638 -0.007160026 0.005360898 22 1 0.001038359 0.000910758 0.001152376 23 1 -0.001005028 0.000674663 -0.000857504 ------------------------------------------------------------------- Cartesian Forces: Max 0.045758656 RMS 0.012049912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.163308469 RMS 0.020342031 Search for a saddle point. Step number 7 out of a maximum of 133 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 --- -0.20095 -0.00182 0.00331 0.00794 0.01325 Eigenvalues --- 0.01400 0.02162 0.02336 0.02787 0.03240 Eigenvalues --- 0.03430 0.03897 0.04069 0.04427 0.04659 Eigenvalues --- 0.04791 0.05956 0.06488 0.07107 0.07466 Eigenvalues --- 0.08220 0.08488 0.09978 0.11299 0.11925 Eigenvalues --- 0.12680 0.13333 0.14288 0.15277 0.16490 Eigenvalues --- 0.18117 0.20088 0.21956 0.24610 0.24900 Eigenvalues --- 0.26611 0.29266 0.31435 0.31915 0.32531 Eigenvalues --- 0.32907 0.33081 0.35842 0.36196 0.36375 Eigenvalues --- 0.36823 0.37514 0.38376 0.39809 0.41606 Eigenvalues --- 0.41912 0.43826 0.47364 0.49138 0.58996 Eigenvalues --- 0.70179 0.74304 0.78028 0.86637 1.18581 Eigenvalues --- 1.20092 2.25906 8.77763 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 -0.53807 -0.48570 -0.44723 0.21905 0.21207 A16 D22 A15 D23 A14 1 -0.17461 0.16929 0.15366 0.14130 -0.09269 RFO step: Lambda0=1.040047131D-03 Lambda=-3.51909305D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.09219944 RMS(Int)= 0.00382753 Iteration 2 RMS(Cart)= 0.00797382 RMS(Int)= 0.00114198 Iteration 3 RMS(Cart)= 0.00005199 RMS(Int)= 0.00114181 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00114181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82415 0.00013 0.00000 0.00479 0.00484 2.82899 R2 2.66292 0.00123 0.00000 -0.00766 -0.00797 2.65495 R3 2.30101 0.00032 0.00000 -0.00085 -0.00085 2.30016 R4 2.54444 0.02146 0.00000 0.00723 0.00741 2.55185 R5 2.05498 0.00306 0.00000 0.00957 0.00957 2.06455 R6 2.80333 0.00752 0.00000 0.00308 0.00325 2.80657 R7 2.13755 0.02350 0.00000 -0.02797 -0.02797 2.10958 R8 2.68325 -0.00113 0.00000 -0.00255 -0.00264 2.68061 R9 2.30039 0.00342 0.00000 0.00214 0.00214 2.30253 R10 3.09131 0.10178 0.00000 0.18491 0.18491 3.27621 R11 2.75940 0.00503 0.00000 -0.02341 -0.02300 2.73640 R12 2.53465 0.02619 0.00000 0.00231 0.00234 2.53699 R13 2.06976 0.00445 0.00000 0.00131 0.00131 2.07107 R14 2.52254 0.02047 0.00000 0.02564 0.02599 2.54853 R15 2.08382 0.00021 0.00000 -0.00250 -0.00250 2.08132 R16 2.79138 0.00720 0.00000 0.00789 0.00784 2.79922 R17 2.08223 0.00046 0.00000 -0.00110 -0.00110 2.08113 R18 2.87950 0.00234 0.00000 0.00593 0.00556 2.88506 R19 2.12437 -0.00242 0.00000 0.00667 0.00667 2.13104 R20 2.12183 0.00016 0.00000 -0.00218 -0.00218 2.11964 R21 2.79002 0.01276 0.00000 -0.00683 -0.00714 2.78288 R22 2.12449 0.00034 0.00000 -0.00263 -0.00263 2.12185 R23 2.12973 -0.00004 0.00000 -0.00098 -0.00098 2.12875 R24 2.08540 0.00159 0.00000 0.00423 0.00423 2.08963 A1 1.88353 0.00101 0.00000 0.00008 0.00006 1.88359 A2 2.36310 -0.00066 0.00000 -0.00644 -0.00648 2.35662 A3 2.03643 -0.00032 0.00000 0.00611 0.00603 2.04246 A4 1.88090 0.00092 0.00000 0.00872 0.00853 1.88943 A5 2.16638 -0.00509 0.00000 -0.03667 -0.03799 2.12839 A6 2.20076 0.00608 0.00000 0.04039 0.04052 2.24127 A7 1.89919 -0.00829 0.00000 -0.01610 -0.01631 1.88289 A8 2.08350 0.02357 0.00000 0.12278 0.12111 2.20461 A9 2.29969 -0.01482 0.00000 -0.10926 -0.10945 2.19025 A10 1.87797 0.00375 0.00000 0.01299 0.01310 1.89107 A11 2.37834 -0.00171 0.00000 -0.01144 -0.01163 2.36672 A12 2.02625 -0.00211 0.00000 -0.00073 -0.00095 2.02530 A13 1.87771 0.00277 0.00000 -0.00216 -0.00238 1.87533 A14 2.11886 0.16331 0.00000 0.01889 0.01889 2.13775 A15 1.75830 0.03148 0.00000 -0.02427 -0.02369 1.73461 A16 1.50122 0.02566 0.00000 0.00807 0.00836 1.50957 A17 1.57528 -0.03538 0.00000 0.02750 0.02771 1.60299 A18 2.03410 -0.00040 0.00000 0.03654 0.03578 2.06988 A19 2.13218 -0.00472 0.00000 -0.00543 -0.00514 2.12704 A20 2.10817 0.00242 0.00000 -0.03330 -0.03297 2.07520 A21 2.12110 -0.00127 0.00000 -0.03969 -0.04021 2.08089 A22 2.05815 -0.00174 0.00000 -0.01457 -0.01437 2.04378 A23 2.07636 0.00217 0.00000 0.05587 0.05603 2.13239 A24 2.13377 0.00355 0.00000 -0.00011 -0.00059 2.13318 A25 2.10935 -0.00086 0.00000 0.01873 0.01874 2.12809 A26 2.02739 -0.00143 0.00000 -0.01243 -0.01266 2.01473 A27 1.97287 -0.00235 0.00000 0.04756 0.04596 2.01883 A28 1.85100 0.00304 0.00000 -0.00557 -0.00407 1.84693 A29 1.93003 0.00059 0.00000 0.00847 0.00753 1.93755 A30 1.94871 0.00137 0.00000 -0.06264 -0.06273 1.88598 A31 1.91297 -0.00035 0.00000 0.00936 0.00916 1.92213 A32 1.84335 -0.00218 0.00000 -0.00135 -0.00172 1.84163 A33 1.98909 0.00865 0.00000 -0.03322 -0.03553 1.95356 A34 1.91940 0.00036 0.00000 0.00100 0.00134 1.92074 A35 1.90269 -0.00638 0.00000 0.01462 0.01567 1.91835 A36 1.90683 -0.00122 0.00000 0.02154 0.02203 1.92886 A37 1.86779 -0.00280 0.00000 0.00275 0.00373 1.87153 A38 1.87402 0.00091 0.00000 -0.00537 -0.00577 1.86826 A39 2.19837 -0.00795 0.00000 0.01445 0.01263 2.21099 A40 2.14037 -0.00077 0.00000 -0.03223 -0.03147 2.10891 A41 1.93711 0.00823 0.00000 0.01608 0.01707 1.95418 D1 0.09867 -0.00055 0.00000 -0.03090 -0.03149 0.06718 D2 2.97281 0.00769 0.00000 0.02315 0.02013 2.99294 D3 -3.02423 -0.00301 0.00000 -0.01400 -0.01314 -3.03736 D4 -0.15009 0.00523 0.00000 0.04005 0.03849 -0.11160 D5 -0.09363 0.00238 0.00000 0.03130 0.03170 -0.06193 D6 3.03327 0.00431 0.00000 0.01788 0.01700 3.05027 D7 -0.06214 -0.00151 0.00000 0.01859 0.01880 -0.04334 D8 3.04141 0.00908 0.00000 -0.04591 -0.05067 2.99074 D9 -2.92957 -0.00775 0.00000 -0.02162 -0.02131 -2.95087 D10 0.17398 0.00284 0.00000 -0.08612 -0.09078 0.08320 D11 0.00552 0.00314 0.00000 0.00019 0.00030 0.00582 D12 -3.09510 0.00561 0.00000 -0.02698 -0.02470 -3.11980 D13 -3.09161 -0.01041 0.00000 0.06815 0.06224 -3.02937 D14 0.09094 -0.00794 0.00000 0.04098 0.03725 0.12820 D15 -1.28918 -0.00003 0.00000 0.14055 0.14056 -1.14862 D16 1.80412 0.01392 0.00000 0.06311 0.06309 1.86721 D17 0.05692 -0.00349 0.00000 -0.01996 -0.02037 0.03655 D18 -3.11620 -0.00541 0.00000 0.00058 -0.00128 -3.11748 D19 0.46345 -0.00289 0.00000 -0.02492 -0.02525 0.43820 D20 -1.56603 -0.00753 0.00000 -0.06315 -0.06256 -1.62858 D21 2.60790 -0.01180 0.00000 -0.02730 -0.02756 2.58034 D22 -1.46588 -0.03447 0.00000 -0.02097 -0.02144 -1.48733 D23 1.92852 -0.03101 0.00000 -0.03643 -0.03610 1.89242 D24 0.12059 0.01040 0.00000 -0.01679 -0.01765 0.10294 D25 -2.76819 0.01386 0.00000 -0.03225 -0.03230 -2.80049 D26 3.12147 -0.01102 0.00000 -0.03686 -0.03807 3.08340 D27 0.23269 -0.00756 0.00000 -0.05232 -0.05272 0.17996 D28 1.57013 0.03839 0.00000 -0.09757 -0.09800 1.47213 D29 -1.71326 0.03436 0.00000 -0.11287 -0.11285 -1.82610 D30 -0.17562 -0.00950 0.00000 -0.07508 -0.07632 -0.25194 D31 2.82418 -0.01353 0.00000 -0.09037 -0.09117 2.73302 D32 3.10462 0.01222 0.00000 -0.05759 -0.05870 3.04592 D33 -0.17876 0.00819 0.00000 -0.07289 -0.07355 -0.25231 D34 0.24163 -0.00736 0.00000 0.02535 0.02572 0.26735 D35 -3.07694 0.00121 0.00000 0.06703 0.06832 -3.00861 D36 3.12785 -0.01141 0.00000 0.03089 0.03035 -3.12498 D37 -0.19071 -0.00284 0.00000 0.07257 0.07295 -0.11776 D38 -0.51379 0.00386 0.00000 0.03096 0.03233 -0.48146 D39 1.62698 0.00622 0.00000 -0.02186 -0.02132 1.60565 D40 -2.66594 0.00558 0.00000 -0.02236 -0.02192 -2.68786 D41 2.79699 -0.00436 0.00000 -0.01181 -0.01062 2.78637 D42 -1.34543 -0.00200 0.00000 -0.06462 -0.06427 -1.40970 D43 0.64484 -0.00263 0.00000 -0.06512 -0.06487 0.57996 D44 0.42761 -0.00217 0.00000 -0.11085 -0.11088 0.31673 D45 2.57540 0.00275 0.00000 -0.10585 -0.10657 2.46883 D46 -1.65752 0.00030 0.00000 -0.10316 -0.10347 -1.76099 D47 -1.65774 -0.00543 0.00000 -0.09213 -0.09114 -1.74889 D48 0.49005 -0.00051 0.00000 -0.08713 -0.08684 0.40321 D49 2.54031 -0.00297 0.00000 -0.08444 -0.08374 2.45657 D50 2.58916 -0.00335 0.00000 -0.05884 -0.05824 2.53092 D51 -1.54623 0.00158 0.00000 -0.05384 -0.05394 -1.60016 D52 0.50404 -0.00088 0.00000 -0.05115 -0.05083 0.45320 D53 -0.11144 0.00531 0.00000 0.13979 0.13878 0.02734 D54 -3.12522 0.00941 0.00000 0.15700 0.15591 -2.96931 D55 -2.26606 -0.00038 0.00000 0.14570 0.14589 -2.12017 D56 1.00334 0.00372 0.00000 0.16292 0.16303 1.16637 D57 1.99332 0.00068 0.00000 0.13954 0.13918 2.13250 D58 -1.02046 0.00478 0.00000 0.15676 0.15631 -0.86414 Item Value Threshold Converged? Maximum Force 0.163308 0.000450 NO RMS Force 0.020342 0.000300 NO Maximum Displacement 0.342717 0.001800 NO RMS Displacement 0.092368 0.001200 NO Predicted change in Energy=-2.167462D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901044 -0.332056 6.433767 2 6 0 -0.439720 -0.550974 5.804847 3 6 0 -1.305567 0.340296 6.333502 4 6 0 -0.579093 1.126186 7.363236 5 8 0 0.760982 0.663874 7.414764 6 1 0 -0.567614 -1.178918 4.920021 7 1 0 -2.348739 0.534336 5.986570 8 8 0 -0.866827 2.019999 8.139714 9 8 0 2.017867 -0.783656 6.259637 10 6 0 -2.701287 1.217461 4.432621 11 6 0 -1.507658 0.811998 3.720115 12 6 0 -0.402446 1.581138 3.795693 13 6 0 -0.242120 2.634543 4.824688 14 6 0 -1.537155 3.253547 5.344836 15 6 0 -2.707419 2.409701 5.049770 16 1 0 -3.638739 0.654587 4.358499 17 1 0 -1.619609 0.018701 2.964333 18 1 0 0.487541 1.384312 3.177621 19 1 0 0.281917 2.139834 5.692070 20 1 0 -1.457007 3.443157 6.448641 21 1 0 -3.658330 2.930898 5.266284 22 1 0 -1.711512 4.250580 4.850371 23 1 0 0.455579 3.438753 4.471706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497035 0.000000 3 C 2.308949 1.350381 0.000000 4 C 2.276222 2.293658 1.485174 0.000000 5 O 1.404938 2.347206 2.354667 1.418516 0.000000 6 H 2.272787 1.092514 2.202388 3.359008 3.374136 7 H 3.392891 2.203469 1.116343 2.318867 3.424454 8 O 3.401145 3.499132 2.505255 1.218446 2.239282 9 O 1.217192 2.510122 3.509122 3.407291 2.238174 10 C 4.402542 3.181988 2.516108 3.619468 4.602927 11 C 3.804551 2.710035 2.663294 3.772702 4.338098 12 C 3.509819 2.929845 2.965770 3.600771 3.910577 13 C 3.563238 3.338753 2.944658 2.972022 3.405619 14 C 4.470698 3.986271 3.085146 3.085043 4.033912 15 C 4.738532 3.805022 2.809910 3.395483 4.546527 16 H 5.088205 3.712010 3.072963 4.314195 5.357087 17 H 4.302754 3.128128 3.399020 4.653981 5.088201 18 H 3.703969 3.392265 3.776876 4.327091 4.306644 19 H 2.653992 2.788176 2.483924 2.135795 2.318542 20 H 4.451163 4.171621 3.108687 2.641131 3.684736 21 H 5.726935 4.772100 3.658643 4.139553 5.411625 22 H 5.507554 5.058004 4.201761 4.166378 5.055077 23 H 4.274005 4.300784 4.020990 3.844406 4.056453 6 7 8 9 10 6 H 0.000000 7 H 2.691686 0.000000 8 O 4.548519 3.006541 0.000000 9 O 2.938625 4.569346 4.440341 0.000000 10 C 3.245420 1.733698 4.213295 5.441771 0.000000 11 C 2.507430 2.433379 4.626315 4.628673 1.448038 12 C 2.984846 3.111879 4.390760 4.185832 2.413008 13 C 3.828514 3.193538 3.428895 4.341740 2.865195 14 C 4.557108 2.909399 3.127672 5.456561 2.516543 15 C 4.180166 2.126791 3.617652 5.830063 1.342516 16 H 3.620616 2.080667 4.883179 6.138409 1.095964 17 H 2.523034 3.151416 5.599682 4.973333 2.182411 18 H 3.274059 4.081316 5.182739 4.067039 3.430960 19 H 3.511678 3.095917 2.706462 3.447094 3.366970 20 H 4.948866 3.077326 2.287667 5.475073 3.250584 21 H 5.153932 2.824421 4.108386 6.855938 2.132322 22 H 5.549127 3.937954 4.063099 6.421670 3.217761 23 H 4.750873 4.312152 4.149205 4.844190 3.860242 11 12 13 14 15 11 C 0.000000 12 C 1.348622 0.000000 13 C 2.478576 1.481283 0.000000 14 C 2.932874 2.546441 1.526708 0.000000 15 C 2.400014 2.751749 2.485742 1.472636 0.000000 16 H 2.230206 3.413039 3.959113 3.484839 2.103720 17 H 1.101389 2.147988 3.492997 4.017190 3.353991 18 H 2.145381 1.101286 2.192787 3.505746 3.842413 19 H 2.975623 2.092066 1.127697 2.161007 3.069447 20 H 3.790833 3.408423 2.183353 1.122837 2.142055 21 H 3.392016 3.819067 3.457358 2.147011 1.105783 22 H 3.625312 3.154666 2.184342 1.126486 2.102481 23 H 3.364377 2.154979 1.121666 2.183494 3.376043 16 17 18 19 20 16 H 0.000000 17 H 2.534745 0.000000 18 H 4.353522 2.520013 0.000000 19 H 4.399535 3.944052 2.633543 0.000000 20 H 4.111541 4.888122 4.326625 2.301066 0.000000 21 H 2.450724 4.235121 4.893127 4.041364 2.550726 22 H 4.109417 4.634046 3.981133 3.022824 1.808639 23 H 4.952559 4.274966 2.428252 1.790708 2.750687 21 22 23 21 H 0.000000 22 H 2.388440 0.000000 23 H 4.220607 2.344939 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.179471 -0.559080 -0.048982 2 6 0 -1.057278 -0.939911 -0.963732 3 6 0 -0.272141 0.143864 -1.144065 4 6 0 -0.884615 1.278424 -0.406914 5 8 0 -2.066331 0.814101 0.225650 6 1 0 -0.844788 -1.981575 -1.215467 7 1 0 0.718293 0.164470 -1.658688 8 8 0 -0.619343 2.456707 -0.246005 9 8 0 -3.087774 -1.159013 0.495650 10 6 0 2.111193 -0.654651 -1.030533 11 6 0 1.450303 -1.680844 -0.251453 12 6 0 1.059411 -1.401566 1.008701 13 6 0 0.973110 -0.013883 1.519668 14 6 0 1.913162 0.992959 0.861331 15 6 0 2.421816 0.506295 -0.432147 16 1 0 2.494621 -0.850234 -2.038436 17 1 0 1.499504 -2.711980 -0.635375 18 1 0 0.666181 -2.178979 1.682371 19 1 0 -0.086777 0.319441 1.326702 20 1 0 1.392231 1.979375 0.733354 21 1 0 3.231597 1.148038 -0.826073 22 1 0 2.805861 1.174542 1.523968 23 1 0 1.097925 0.012897 2.634045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3054411 0.7437554 0.6158879 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 463.7416260502 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999458 -0.028279 0.001107 -0.016831 Ang= -3.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.449024492306E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003342737 -0.005225139 0.000675800 2 6 0.008418534 0.002499828 -0.007947540 3 6 -0.000859694 -0.017834449 0.010838037 4 6 0.001559435 -0.004583968 0.015760349 5 8 -0.001440394 0.003948146 0.003057770 6 1 -0.000415225 -0.006291603 0.005633117 7 1 0.009712357 -0.014319450 0.031026953 8 8 0.000221935 -0.000122815 0.001405196 9 8 0.000845808 -0.001305101 0.000553556 10 6 -0.008722675 0.014290783 -0.022631659 11 6 0.000346684 0.008877754 -0.019691193 12 6 0.002562726 -0.005051753 0.000344973 13 6 0.001962404 0.007258107 0.000942496 14 6 0.008267957 -0.001805441 -0.017416176 15 6 -0.020740618 0.028755906 -0.001939881 16 1 -0.001472444 -0.005528349 -0.007461021 17 1 0.001865152 -0.002326128 0.003454496 18 1 -0.001201017 0.000335053 -0.001381890 19 1 0.005017446 0.004301694 -0.002304366 20 1 -0.000311063 -0.000514880 0.000492275 21 1 -0.002569589 -0.006695116 0.007826148 22 1 0.002098734 0.000748831 0.000992567 23 1 -0.001803716 0.000588090 -0.002230009 ------------------------------------------------------------------- Cartesian Forces: Max 0.031026953 RMS 0.008949697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118564740 RMS 0.015016132 Search for a saddle point. Step number 8 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20067 0.00240 0.00774 0.01141 0.01338 Eigenvalues --- 0.01698 0.02196 0.02361 0.02825 0.03284 Eigenvalues --- 0.03468 0.03916 0.04080 0.04457 0.04691 Eigenvalues --- 0.05161 0.06144 0.06639 0.07145 0.07500 Eigenvalues --- 0.08207 0.08495 0.09972 0.11308 0.11987 Eigenvalues --- 0.12626 0.13303 0.14220 0.15319 0.16370 Eigenvalues --- 0.18085 0.20032 0.21944 0.24480 0.24961 Eigenvalues --- 0.26507 0.29295 0.31435 0.31905 0.32535 Eigenvalues --- 0.32922 0.33081 0.35837 0.36201 0.36386 Eigenvalues --- 0.36824 0.37496 0.38378 0.39818 0.41595 Eigenvalues --- 0.41884 0.43780 0.47343 0.49121 0.58892 Eigenvalues --- 0.70002 0.74235 0.78001 0.86562 1.18584 Eigenvalues --- 1.20092 2.25639 8.79084 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 0.53791 0.48679 0.44613 -0.21612 -0.21006 A16 D22 A15 D23 A14 1 0.17775 -0.16721 -0.15790 -0.13997 0.09300 RFO step: Lambda0=2.803092971D-04 Lambda=-2.15873385D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.816 Iteration 1 RMS(Cart)= 0.04980157 RMS(Int)= 0.00526350 Iteration 2 RMS(Cart)= 0.01161555 RMS(Int)= 0.00026196 Iteration 3 RMS(Cart)= 0.00001557 RMS(Int)= 0.00026187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82899 -0.00055 0.00000 -0.00707 -0.00703 2.82196 R2 2.65495 0.00408 0.00000 0.01318 0.01316 2.66810 R3 2.30016 0.00118 0.00000 0.00031 0.00031 2.30047 R4 2.55185 0.00799 0.00000 -0.00058 -0.00052 2.55133 R5 2.06455 -0.00090 0.00000 -0.00435 -0.00435 2.06020 R6 2.80657 0.00994 0.00000 0.01964 0.01963 2.82620 R7 2.10958 0.01900 0.00000 -0.06780 -0.06780 2.04178 R8 2.68061 -0.00216 0.00000 -0.01681 -0.01687 2.66374 R9 2.30253 0.00075 0.00000 0.00031 0.00031 2.30284 R10 3.27621 0.07470 0.00000 0.25709 0.25709 3.53330 R11 2.73640 0.01135 0.00000 0.00486 0.00495 2.74134 R12 2.53699 0.01942 0.00000 0.00592 0.00583 2.54282 R13 2.07107 0.00460 0.00000 0.00046 0.00046 2.07154 R14 2.54853 0.00153 0.00000 -0.00838 -0.00820 2.54033 R15 2.08132 -0.00088 0.00000 -0.00070 -0.00070 2.08062 R16 2.79922 0.00131 0.00000 -0.00729 -0.00718 2.79204 R17 2.08113 -0.00025 0.00000 -0.00184 -0.00184 2.07929 R18 2.88506 0.00164 0.00000 -0.00011 -0.00020 2.88486 R19 2.13104 -0.00133 0.00000 0.01089 0.01089 2.14193 R20 2.11964 0.00000 0.00000 -0.00129 -0.00129 2.11836 R21 2.78288 0.01167 0.00000 0.01664 0.01645 2.79933 R22 2.12185 0.00037 0.00000 0.00268 0.00268 2.12453 R23 2.12875 -0.00010 0.00000 -0.00446 -0.00446 2.12429 R24 2.08963 0.00059 0.00000 -0.00206 -0.00206 2.08757 A1 1.88359 0.00186 0.00000 0.00478 0.00465 1.88824 A2 2.35662 -0.00103 0.00000 0.00216 0.00223 2.35884 A3 2.04246 -0.00076 0.00000 -0.00698 -0.00691 2.03555 A4 1.88943 -0.00027 0.00000 -0.00239 -0.00246 1.88697 A5 2.12839 -0.00070 0.00000 0.00505 0.00507 2.13345 A6 2.24127 0.00228 0.00000 -0.00010 -0.00012 2.24116 A7 1.88289 -0.00278 0.00000 -0.00046 -0.00072 1.88216 A8 2.20461 0.00771 0.00000 -0.00684 -0.00697 2.19763 A9 2.19025 -0.00379 0.00000 0.01063 0.01051 2.20076 A10 1.89107 0.00044 0.00000 -0.00023 -0.00043 1.89064 A11 2.36672 0.00060 0.00000 -0.01073 -0.01063 2.35609 A12 2.02530 -0.00107 0.00000 0.01100 0.01110 2.03640 A13 1.87533 0.00079 0.00000 -0.00023 -0.00056 1.87477 A14 2.13775 0.11856 0.00000 -0.02151 -0.02151 2.11624 A15 1.73461 0.02027 0.00000 -0.00849 -0.00860 1.72601 A16 1.50957 0.02280 0.00000 -0.00042 -0.00009 1.50949 A17 1.60299 -0.02713 0.00000 0.02535 0.02505 1.62804 A18 2.06988 -0.00448 0.00000 0.01267 0.01237 2.08225 A19 2.12704 -0.00250 0.00000 -0.05777 -0.05755 2.06949 A20 2.07520 0.00464 0.00000 0.04350 0.04350 2.11870 A21 2.08089 0.00470 0.00000 0.00281 0.00247 2.08336 A22 2.04378 -0.00019 0.00000 0.01548 0.01515 2.05893 A23 2.13239 -0.00497 0.00000 -0.02645 -0.02635 2.10605 A24 2.13318 0.00391 0.00000 -0.00386 -0.00444 2.12874 A25 2.12809 -0.00279 0.00000 -0.00297 -0.00274 2.12536 A26 2.01473 -0.00046 0.00000 0.00840 0.00863 2.02336 A27 2.01883 -0.00491 0.00000 -0.00129 -0.00148 2.01735 A28 1.84693 0.00199 0.00000 -0.02398 -0.02421 1.82272 A29 1.93755 0.00091 0.00000 0.00602 0.00638 1.94394 A30 1.88598 0.00368 0.00000 0.01571 0.01582 1.90180 A31 1.92213 0.00072 0.00000 0.00446 0.00435 1.92648 A32 1.84163 -0.00200 0.00000 -0.00180 -0.00188 1.83974 A33 1.95356 0.01122 0.00000 0.02176 0.02095 1.97452 A34 1.92074 -0.00138 0.00000 -0.03170 -0.03151 1.88922 A35 1.91835 -0.00578 0.00000 0.01794 0.01784 1.93619 A36 1.92886 -0.00339 0.00000 -0.01340 -0.01280 1.91606 A37 1.87153 -0.00253 0.00000 0.00720 0.00650 1.87802 A38 1.86826 0.00133 0.00000 -0.00140 -0.00128 1.86697 A39 2.21099 -0.01086 0.00000 -0.03552 -0.03584 2.17516 A40 2.10891 0.00265 0.00000 -0.02419 -0.02407 2.08484 A41 1.95418 0.00776 0.00000 0.06112 0.06125 2.01542 D1 0.06718 0.00001 0.00000 -0.01056 -0.01051 0.05667 D2 2.99294 0.00610 0.00000 0.00056 0.00061 2.99355 D3 -3.03736 -0.00258 0.00000 -0.00903 -0.00897 -3.04633 D4 -0.11160 0.00351 0.00000 0.00209 0.00215 -0.10945 D5 -0.06193 0.00153 0.00000 0.03325 0.03341 -0.02852 D6 3.05027 0.00356 0.00000 0.03221 0.03237 3.08263 D7 -0.04334 -0.00152 0.00000 -0.01592 -0.01581 -0.05915 D8 2.99074 0.00933 0.00000 0.01758 0.01748 3.00821 D9 -2.95087 -0.00760 0.00000 -0.02878 -0.02863 -2.97950 D10 0.08320 0.00324 0.00000 0.00472 0.00466 0.08786 D11 0.00582 0.00256 0.00000 0.03703 0.03712 0.04294 D12 -3.11980 0.00490 0.00000 0.03259 0.03274 -3.08706 D13 -3.02937 -0.00906 0.00000 0.00523 0.00512 -3.02426 D14 0.12820 -0.00673 0.00000 0.00079 0.00074 0.12893 D15 -1.14862 0.00053 0.00000 -0.01671 -0.01672 -1.16534 D16 1.86721 0.01346 0.00000 0.02155 0.02156 1.88877 D17 0.03655 -0.00260 0.00000 -0.04330 -0.04319 -0.00664 D18 -3.11748 -0.00440 0.00000 -0.04004 -0.03993 3.12577 D19 0.43820 -0.00561 0.00000 -0.02395 -0.02404 0.41415 D20 -1.62858 -0.00500 0.00000 -0.03655 -0.03640 -1.66499 D21 2.58034 -0.01113 0.00000 -0.07881 -0.07887 2.50147 D22 -1.48733 -0.02775 0.00000 -0.01051 -0.01024 -1.49757 D23 1.89242 -0.02496 0.00000 0.02977 0.03011 1.92253 D24 0.10294 0.00885 0.00000 -0.01342 -0.01301 0.08993 D25 -2.80049 0.01164 0.00000 0.02685 0.02733 -2.77316 D26 3.08340 -0.00764 0.00000 -0.02075 -0.02032 3.06308 D27 0.17996 -0.00485 0.00000 0.01952 0.02003 0.19999 D28 1.47213 0.02975 0.00000 -0.05229 -0.05195 1.42017 D29 -1.82610 0.02667 0.00000 -0.03497 -0.03517 -1.86128 D30 -0.25194 -0.00560 0.00000 -0.04267 -0.04233 -0.29427 D31 2.73302 -0.00868 0.00000 -0.02535 -0.02555 2.70747 D32 3.04592 0.01103 0.00000 -0.02612 -0.02526 3.02067 D33 -0.25231 0.00795 0.00000 -0.00880 -0.00848 -0.26078 D34 0.26735 -0.00530 0.00000 0.03816 0.03831 0.30567 D35 -3.00861 0.00079 0.00000 0.05342 0.05308 -2.95553 D36 -3.12498 -0.00746 0.00000 0.00196 0.00287 -3.12211 D37 -0.11776 -0.00137 0.00000 0.01723 0.01764 -0.10012 D38 -0.48146 0.00247 0.00000 -0.00154 -0.00186 -0.48332 D39 1.60565 0.00558 0.00000 0.00038 0.00002 1.60568 D40 -2.68786 0.00476 0.00000 -0.01195 -0.01233 -2.70019 D41 2.78637 -0.00306 0.00000 -0.01513 -0.01506 2.77131 D42 -1.40970 0.00006 0.00000 -0.01321 -0.01318 -1.42288 D43 0.57996 -0.00076 0.00000 -0.02554 -0.02553 0.55443 D44 0.31673 -0.00038 0.00000 -0.04664 -0.04721 0.26952 D45 2.46883 0.00214 0.00000 -0.07148 -0.07188 2.39695 D46 -1.76099 -0.00054 0.00000 -0.08141 -0.08191 -1.84290 D47 -1.74889 -0.00247 0.00000 -0.02657 -0.02675 -1.77564 D48 0.40321 0.00004 0.00000 -0.05141 -0.05142 0.35179 D49 2.45657 -0.00264 0.00000 -0.06135 -0.06145 2.39513 D50 2.53092 -0.00252 0.00000 -0.03549 -0.03577 2.49515 D51 -1.60016 0.00000 0.00000 -0.06034 -0.06044 -1.66060 D52 0.45320 -0.00268 0.00000 -0.07027 -0.07047 0.38273 D53 0.02734 0.00199 0.00000 0.07146 0.07120 0.09854 D54 -2.96931 0.00506 0.00000 0.06115 0.06112 -2.90819 D55 -2.12017 -0.00173 0.00000 0.10662 0.10639 -2.01378 D56 1.16637 0.00134 0.00000 0.09632 0.09631 1.26268 D57 2.13250 -0.00007 0.00000 0.11130 0.11105 2.24355 D58 -0.86414 0.00300 0.00000 0.10099 0.10097 -0.76318 Item Value Threshold Converged? Maximum Force 0.118565 0.000450 NO RMS Force 0.015016 0.000300 NO Maximum Displacement 0.184804 0.001800 NO RMS Displacement 0.056707 0.001200 NO Predicted change in Energy=-1.251682D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894156 -0.363287 6.454473 2 6 0 -0.460514 -0.573034 5.862133 3 6 0 -1.297761 0.342697 6.394332 4 6 0 -0.532683 1.125384 7.413530 5 8 0 0.800504 0.667610 7.414650 6 1 0 -0.624768 -1.221494 5.001274 7 1 0 -2.316471 0.525860 6.084364 8 8 0 -0.806801 2.013684 8.201437 9 8 0 1.999455 -0.839368 6.271112 10 6 0 -2.704728 1.236416 4.399044 11 6 0 -1.499138 0.830900 3.701541 12 6 0 -0.408022 1.613847 3.761158 13 6 0 -0.251167 2.659762 4.792863 14 6 0 -1.549962 3.252012 5.334052 15 6 0 -2.742528 2.437047 5.005427 16 1 0 -3.608663 0.627607 4.281023 17 1 0 -1.585655 0.045660 2.934630 18 1 0 0.465858 1.439951 3.115569 19 1 0 0.298233 2.142311 5.638523 20 1 0 -1.453165 3.352130 6.449648 21 1 0 -3.716330 2.931911 5.170252 22 1 0 -1.721167 4.285196 4.925547 23 1 0 0.435402 3.475494 4.446724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493315 0.000000 3 C 2.303591 1.350104 0.000000 4 C 2.274160 2.301449 1.495563 0.000000 5 O 1.411899 2.353651 2.355703 1.409591 0.000000 6 H 2.270559 1.090211 2.200051 3.366794 3.380015 7 H 3.351968 2.168302 1.080462 2.303912 3.391945 8 O 3.405162 3.504764 2.509755 1.218612 2.239281 9 O 1.217357 2.507916 3.504867 3.402512 2.239674 10 C 4.442500 3.232838 2.599897 3.717154 4.658763 11 C 3.838304 2.778117 2.744088 3.847027 4.370606 12 C 3.585899 3.033035 3.056315 3.686998 3.962815 13 C 3.634768 3.411471 3.004805 3.049830 3.456653 14 C 4.505490 4.012075 3.106753 3.143506 4.066044 15 C 4.813219 3.873257 2.898743 3.521765 4.635552 16 H 5.097170 3.721867 3.144442 4.418375 5.409434 17 H 4.325043 3.196717 3.484343 4.726002 5.113820 18 H 3.818821 3.529007 3.881315 4.423630 4.380708 19 H 2.701651 2.828215 2.521320 2.207987 2.362550 20 H 4.394799 4.091142 3.013951 2.595140 3.635505 21 H 5.810692 4.833599 3.748584 4.293186 5.528669 22 H 5.548507 5.105766 4.228463 4.193681 5.063733 23 H 4.356347 4.381396 4.075715 3.906679 4.101963 6 7 8 9 10 6 H 0.000000 7 H 2.662366 0.000000 8 O 4.554181 2.995784 0.000000 9 O 2.940247 4.530556 4.443099 0.000000 10 C 3.275704 1.869742 4.320239 5.472006 0.000000 11 C 2.581889 2.537504 4.703974 4.651090 1.450655 12 C 3.102261 3.197370 4.476044 4.256063 2.413340 13 C 3.904761 3.238363 3.513477 4.415249 2.863734 14 C 4.580282 2.929574 3.210551 5.496892 2.504067 15 C 4.227274 2.235679 3.760420 5.901123 1.345601 16 H 3.583513 2.220845 5.014109 6.128903 1.096210 17 H 2.607681 3.268869 5.676177 4.976785 2.194250 18 H 3.439278 4.170211 5.273982 4.183858 3.426565 19 H 3.545871 3.106181 2.793952 3.490663 3.372644 20 H 4.868477 2.977672 2.297387 5.433333 3.201192 21 H 5.180452 2.929895 4.300766 6.935750 2.119623 22 H 5.615288 3.978674 4.089900 6.474158 3.246484 23 H 4.846977 4.353735 4.216376 4.938895 3.856963 11 12 13 14 15 11 C 0.000000 12 C 1.344283 0.000000 13 C 2.468432 1.477483 0.000000 14 C 2.920524 2.541969 1.526602 0.000000 15 C 2.413679 2.770520 2.510312 1.481343 0.000000 16 H 2.197094 3.389252 3.957830 3.497803 2.132844 17 H 1.101016 2.128186 3.473818 4.004896 3.368276 18 H 2.139046 1.100314 2.194397 3.502680 3.854803 19 H 2.949957 2.074264 1.133462 2.177146 3.119921 20 H 3.729720 3.367778 2.160812 1.124254 2.141404 21 H 3.389292 3.829849 3.496262 2.196007 1.104694 22 H 3.671465 3.196289 2.195574 1.124125 2.113105 23 H 3.360302 2.155713 1.120986 2.186085 3.389655 16 17 18 19 20 16 H 0.000000 17 H 2.498799 0.000000 18 H 4.315079 2.487064 0.000000 19 H 4.404653 3.905895 2.624254 0.000000 20 H 4.095379 4.827592 4.295947 2.277933 0.000000 21 H 2.472273 4.227082 4.892685 4.118187 2.633507 22 H 4.166054 4.685699 4.019269 3.029566 1.807020 23 H 4.948978 4.258504 2.432353 1.793483 2.755651 21 22 23 21 H 0.000000 22 H 2.423208 0.000000 23 H 4.249219 2.352803 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183733 -0.608421 -0.048626 2 6 0 -1.072348 -0.930007 -0.992764 3 6 0 -0.321174 0.180644 -1.150798 4 6 0 -0.968710 1.285474 -0.378297 5 8 0 -2.097412 0.761129 0.283549 6 1 0 -0.840690 -1.952547 -1.291607 7 1 0 0.619486 0.239701 -1.679069 8 8 0 -0.744137 2.472704 -0.219975 9 8 0 -3.071431 -1.245224 0.488434 10 6 0 2.146286 -0.631272 -1.041713 11 6 0 1.502342 -1.660088 -0.247184 12 6 0 1.148726 -1.388879 1.021081 13 6 0 1.037439 -0.003715 1.522970 14 6 0 1.923965 1.023962 0.824065 15 6 0 2.472086 0.539549 -0.464068 16 1 0 2.496513 -0.888445 -2.048132 17 1 0 1.560944 -2.700144 -0.603676 18 1 0 0.818956 -2.178992 1.712213 19 1 0 -0.049058 0.271528 1.354147 20 1 0 1.316673 1.954539 0.653267 21 1 0 3.291613 1.145785 -0.889745 22 1 0 2.792839 1.314190 1.475588 23 1 0 1.187292 0.042023 2.632953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2885267 0.7236260 0.6002803 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 461.1510638293 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.002812 -0.005778 -0.011737 Ang= -1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.576362332069E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9988 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 0.001084631 -0.003287601 0.002501912 2 6 0.007903998 0.004515533 -0.006655054 3 6 0.015291792 -0.015828981 0.015088574 4 6 -0.003710394 -0.003997659 0.008131879 5 8 0.000807475 -0.000874141 0.000797747 6 1 -0.000350039 -0.006137673 0.003718245 7 1 -0.010906893 -0.004070243 0.018477613 8 8 0.000540965 -0.000288866 0.000630984 9 8 -0.000430728 -0.000537763 0.000814039 10 6 -0.003330456 0.008505107 -0.018879201 11 6 -0.003916546 0.008513836 -0.016023550 12 6 0.006005612 -0.002639553 -0.000428740 13 6 0.002379311 0.004873927 0.002550264 14 6 0.001205303 -0.002877272 -0.011696441 15 6 -0.010386105 0.014984296 -0.005327687 16 1 -0.002655894 -0.001711108 -0.003502630 17 1 -0.000524112 -0.003856743 0.004341748 18 1 0.000145714 0.000066694 -0.000850778 19 1 0.001522927 0.005887469 -0.001489597 20 1 -0.002172418 0.000630688 0.000719661 21 1 0.000908474 -0.003137408 0.009554768 22 1 0.002722907 0.000327825 -0.000267584 23 1 -0.002135522 0.000939637 -0.002206173 ------------------------------------------------------------------- Cartesian Forces: Max 0.018879201 RMS 0.006679474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.085804466 RMS 0.011153704 Search for a saddle point. Step number 9 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20047 0.00287 0.00840 0.00958 0.01342 Eigenvalues --- 0.01808 0.02330 0.02583 0.03080 0.03321 Eigenvalues --- 0.03707 0.03918 0.04088 0.04496 0.04753 Eigenvalues --- 0.05601 0.06147 0.06626 0.07156 0.07495 Eigenvalues --- 0.08253 0.08504 0.09970 0.11191 0.12001 Eigenvalues --- 0.12613 0.13218 0.14286 0.15307 0.16037 Eigenvalues --- 0.18013 0.19936 0.21913 0.24367 0.24901 Eigenvalues --- 0.26382 0.29302 0.31433 0.31894 0.32549 Eigenvalues --- 0.32928 0.33153 0.35827 0.36200 0.36415 Eigenvalues --- 0.36822 0.37464 0.38427 0.39814 0.41560 Eigenvalues --- 0.41891 0.43776 0.47185 0.49090 0.58712 Eigenvalues --- 0.69630 0.74123 0.77954 0.86350 1.18584 Eigenvalues --- 1.20093 2.25657 8.77953 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 -0.53903 -0.48763 -0.44208 0.21806 0.20932 A16 D22 A15 D23 A14 1 -0.17682 0.16505 0.16030 0.13496 -0.09200 RFO step: Lambda0=1.759660833D-05 Lambda=-1.73460023D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.06686972 RMS(Int)= 0.00481841 Iteration 2 RMS(Cart)= 0.01093258 RMS(Int)= 0.00063248 Iteration 3 RMS(Cart)= 0.00002235 RMS(Int)= 0.00063240 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82196 0.00091 0.00000 0.00824 0.00829 2.83025 R2 2.66810 -0.00006 0.00000 -0.00874 -0.00903 2.65907 R3 2.30047 -0.00030 0.00000 -0.00123 -0.00123 2.29924 R4 2.55133 0.00840 0.00000 -0.01074 -0.01041 2.54092 R5 2.06020 0.00077 0.00000 0.00169 0.00169 2.06189 R6 2.82620 0.00293 0.00000 -0.00791 -0.00774 2.81847 R7 2.04178 0.03159 0.00000 0.06861 0.06861 2.11039 R8 2.66374 0.00148 0.00000 0.00915 0.00889 2.67263 R9 2.30284 0.00008 0.00000 -0.00198 -0.00198 2.30086 R10 3.53330 0.05293 0.00000 0.24685 0.24685 3.78015 R11 2.74134 0.00575 0.00000 -0.00462 -0.00467 2.73667 R12 2.54282 0.01041 0.00000 -0.00608 -0.00629 2.53653 R13 2.07154 0.00352 0.00000 0.00642 0.00642 2.07796 R14 2.54033 0.00722 0.00000 0.00204 0.00221 2.54254 R15 2.08062 -0.00023 0.00000 -0.00101 -0.00101 2.07960 R16 2.79204 0.00392 0.00000 0.00854 0.00879 2.80083 R17 2.07929 0.00060 0.00000 0.00096 0.00096 2.08026 R18 2.88486 -0.00047 0.00000 -0.00681 -0.00677 2.87809 R19 2.14193 -0.00306 0.00000 -0.00015 -0.00015 2.14178 R20 2.11836 0.00006 0.00000 -0.00146 -0.00146 2.11690 R21 2.79933 0.00208 0.00000 -0.01310 -0.01330 2.78603 R22 2.12453 0.00058 0.00000 0.00936 0.00936 2.13389 R23 2.12429 -0.00002 0.00000 -0.00588 -0.00588 2.11841 R24 2.08757 -0.00078 0.00000 -0.00416 -0.00416 2.08341 A1 1.88824 -0.00008 0.00000 -0.00042 -0.00057 1.88767 A2 2.35884 0.00012 0.00000 -0.00367 -0.00360 2.35524 A3 2.03555 0.00002 0.00000 0.00424 0.00429 2.03983 A4 1.88697 0.00090 0.00000 0.00181 0.00073 1.88770 A5 2.13345 -0.00137 0.00000 -0.00516 -0.00718 2.12628 A6 2.24116 0.00159 0.00000 0.02317 0.02162 2.26278 A7 1.88216 -0.00325 0.00000 0.00329 0.00305 1.88521 A8 2.19763 0.00804 0.00000 0.04398 0.04232 2.23995 A9 2.20076 -0.00422 0.00000 -0.05251 -0.05317 2.14759 A10 1.89064 0.00105 0.00000 -0.00014 -0.00019 1.89046 A11 2.35609 0.00031 0.00000 0.00304 0.00291 2.35899 A12 2.03640 -0.00137 0.00000 -0.00265 -0.00276 2.03364 A13 1.87477 0.00137 0.00000 -0.00108 -0.00172 1.87305 A14 2.11624 0.08580 0.00000 0.01526 0.01526 2.13150 A15 1.72601 0.01452 0.00000 -0.02182 -0.02183 1.70418 A16 1.50949 0.01669 0.00000 0.03453 0.03465 1.54413 A17 1.62804 -0.02084 0.00000 0.00771 0.00793 1.63597 A18 2.08225 -0.00393 0.00000 -0.01381 -0.01407 2.06818 A19 2.06949 0.00176 0.00000 0.01788 0.01798 2.08747 A20 2.11870 0.00042 0.00000 -0.00795 -0.00807 2.11062 A21 2.08336 0.00187 0.00000 0.01020 0.00981 2.09318 A22 2.05893 -0.00143 0.00000 -0.02135 -0.02180 2.03713 A23 2.10605 -0.00060 0.00000 0.02348 0.02324 2.12928 A24 2.12874 0.00158 0.00000 -0.00312 -0.00340 2.12534 A25 2.12536 -0.00096 0.00000 0.00379 0.00327 2.12862 A26 2.02336 -0.00015 0.00000 0.00481 0.00430 2.02766 A27 2.01735 -0.00374 0.00000 -0.00592 -0.00593 2.01142 A28 1.82272 0.00349 0.00000 0.03754 0.03736 1.86008 A29 1.94394 0.00066 0.00000 -0.01459 -0.01459 1.92934 A30 1.90180 0.00039 0.00000 -0.04807 -0.04784 1.85397 A31 1.92648 0.00058 0.00000 0.01286 0.01280 1.93928 A32 1.83974 -0.00101 0.00000 0.02027 0.02035 1.86010 A33 1.97452 0.00699 0.00000 0.01210 0.01080 1.98532 A34 1.88922 0.00056 0.00000 -0.01536 -0.01556 1.87366 A35 1.93619 -0.00471 0.00000 0.01812 0.01716 1.95335 A36 1.91606 -0.00273 0.00000 -0.05628 -0.05618 1.85987 A37 1.87802 -0.00113 0.00000 0.03828 0.03778 1.91580 A38 1.86697 0.00066 0.00000 0.00166 0.00227 1.86924 A39 2.17516 -0.00265 0.00000 -0.00101 -0.00156 2.17360 A40 2.08484 0.00360 0.00000 0.02296 0.02323 2.10807 A41 2.01542 -0.00120 0.00000 -0.02306 -0.02283 1.99259 D1 0.05667 -0.00042 0.00000 -0.06378 -0.06401 -0.00734 D2 2.99355 0.00508 0.00000 0.03182 0.03002 3.02356 D3 -3.04633 -0.00250 0.00000 -0.06884 -0.06828 -3.11461 D4 -0.10945 0.00299 0.00000 0.02675 0.02575 -0.08371 D5 -0.02852 0.00107 0.00000 0.05548 0.05553 0.02701 D6 3.08263 0.00271 0.00000 0.05930 0.05874 3.14137 D7 -0.05915 -0.00033 0.00000 0.04453 0.04461 -0.01454 D8 3.00821 0.00748 0.00000 -0.03210 -0.03421 2.97400 D9 -2.97950 -0.00580 0.00000 -0.05417 -0.05443 -3.03394 D10 0.08786 0.00201 0.00000 -0.13080 -0.13326 -0.04540 D11 0.04294 0.00100 0.00000 -0.01114 -0.01119 0.03175 D12 -3.08706 0.00338 0.00000 -0.03946 -0.03848 -3.12554 D13 -3.02426 -0.00749 0.00000 0.06043 0.05756 -2.96669 D14 0.12893 -0.00511 0.00000 0.03212 0.03027 0.15920 D15 -1.16534 0.00098 0.00000 0.09946 0.09918 -1.06616 D16 1.88877 0.01036 0.00000 0.01254 0.01282 1.90159 D17 -0.00664 -0.00136 0.00000 -0.02887 -0.02908 -0.03572 D18 3.12577 -0.00323 0.00000 -0.00642 -0.00753 3.11825 D19 0.41415 -0.00649 0.00000 -0.03535 -0.03557 0.37858 D20 -1.66499 -0.00517 0.00000 -0.02601 -0.02561 -1.69059 D21 2.50147 -0.00686 0.00000 -0.01879 -0.01897 2.48251 D22 -1.49757 -0.02066 0.00000 0.00244 0.00226 -1.49531 D23 1.92253 -0.01994 0.00000 -0.04940 -0.04923 1.87330 D24 0.08993 0.00622 0.00000 0.02785 0.02780 0.11773 D25 -2.77316 0.00693 0.00000 -0.02399 -0.02368 -2.79684 D26 3.06308 -0.00517 0.00000 0.00169 0.00160 3.06468 D27 0.19999 -0.00446 0.00000 -0.05015 -0.04988 0.15011 D28 1.42017 0.02244 0.00000 -0.07560 -0.07541 1.34477 D29 -1.86128 0.02014 0.00000 -0.08723 -0.08723 -1.94851 D30 -0.29427 -0.00345 0.00000 -0.06959 -0.06909 -0.36336 D31 2.70747 -0.00575 0.00000 -0.08121 -0.08091 2.62656 D32 3.02067 0.00815 0.00000 -0.04520 -0.04510 2.97557 D33 -0.26078 0.00585 0.00000 -0.05683 -0.05692 -0.31771 D34 0.30567 -0.00511 0.00000 -0.01071 -0.01120 0.29446 D35 -2.95553 -0.00026 0.00000 0.04656 0.04602 -2.90951 D36 -3.12211 -0.00596 0.00000 0.03522 0.03564 -3.08647 D37 -0.10012 -0.00112 0.00000 0.09248 0.09286 -0.00726 D38 -0.48332 0.00280 0.00000 0.03185 0.03179 -0.45152 D39 1.60568 0.00360 0.00000 -0.00524 -0.00542 1.60025 D40 -2.70019 0.00458 0.00000 0.03196 0.03189 -2.66831 D41 2.77131 -0.00171 0.00000 -0.02225 -0.02227 2.74904 D42 -1.42288 -0.00092 0.00000 -0.05933 -0.05948 -1.48237 D43 0.55443 0.00007 0.00000 -0.02213 -0.02218 0.53226 D44 0.26952 -0.00011 0.00000 -0.05937 -0.05924 0.21028 D45 2.39695 0.00139 0.00000 -0.13374 -0.13360 2.26335 D46 -1.84290 -0.00013 0.00000 -0.13067 -0.13063 -1.97353 D47 -1.77564 -0.00248 0.00000 -0.06918 -0.06929 -1.84492 D48 0.35179 -0.00098 0.00000 -0.14355 -0.14365 0.20815 D49 2.39513 -0.00250 0.00000 -0.14048 -0.14068 2.25445 D50 2.49515 -0.00180 0.00000 -0.07315 -0.07312 2.42203 D51 -1.66060 -0.00031 0.00000 -0.14752 -0.14748 -1.80809 D52 0.38273 -0.00183 0.00000 -0.14445 -0.14451 0.23822 D53 0.09854 0.00081 0.00000 0.08439 0.08452 0.18306 D54 -2.90819 0.00267 0.00000 0.09235 0.09242 -2.81577 D55 -2.01378 -0.00268 0.00000 0.13610 0.13581 -1.87797 D56 1.26268 -0.00082 0.00000 0.14405 0.14371 1.40639 D57 2.24355 -0.00139 0.00000 0.14264 0.14322 2.38677 D58 -0.76318 0.00047 0.00000 0.15060 0.15112 -0.61206 Item Value Threshold Converged? Maximum Force 0.085804 0.000450 NO RMS Force 0.011154 0.000300 NO Maximum Displacement 0.261739 0.001800 NO RMS Displacement 0.073612 0.001200 NO Predicted change in Energy=-1.238008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954000 -0.378588 6.507330 2 6 0 -0.392700 -0.589348 5.886766 3 6 0 -1.255847 0.269635 6.456907 4 6 0 -0.512919 1.057415 7.482547 5 8 0 0.841368 0.650416 7.460457 6 1 0 -0.537224 -1.262548 5.040347 7 1 0 -2.304483 0.502877 6.151724 8 8 0 -0.804501 1.933189 8.276561 9 8 0 2.059587 -0.860300 6.346087 10 6 0 -2.743756 1.277643 4.360563 11 6 0 -1.542053 0.858599 3.669514 12 6 0 -0.434966 1.621143 3.725473 13 6 0 -0.267084 2.679253 4.749651 14 6 0 -1.562139 3.263425 5.298438 15 6 0 -2.763903 2.492521 4.930966 16 1 0 -3.666071 0.688827 4.252087 17 1 0 -1.649238 0.038577 2.943477 18 1 0 0.420162 1.457229 3.051898 19 1 0 0.260542 2.197054 5.629224 20 1 0 -1.493557 3.235022 6.425201 21 1 0 -3.707956 3.052971 5.031745 22 1 0 -1.695230 4.336661 5.003264 23 1 0 0.412054 3.486620 4.373079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497705 0.000000 3 C 2.303511 1.344595 0.000000 4 C 2.272665 2.296258 1.491468 0.000000 5 O 1.407120 2.352964 2.355932 1.414294 0.000000 6 H 2.270941 1.091105 2.206954 3.368555 3.378887 7 H 3.394282 2.217674 1.116770 2.299631 3.410415 8 O 3.401002 3.499127 2.506445 1.217562 2.240628 9 O 1.216704 2.509602 3.504446 3.403963 2.237888 10 C 4.585315 3.367851 2.761270 3.843425 4.780781 11 C 3.976696 2.886827 2.863276 3.954474 4.482776 12 C 3.696874 3.091803 3.156129 3.799931 4.064658 13 C 3.732409 3.463028 3.114263 3.187400 3.562768 14 C 4.588751 4.069100 3.224693 3.276839 4.156800 15 C 4.954896 4.004258 3.089329 3.692835 4.773851 16 H 5.250767 3.875676 3.293346 4.529249 5.532822 17 H 4.433049 3.261308 3.542927 4.788780 5.194283 18 H 3.949078 3.589666 3.976616 4.545453 4.501528 19 H 2.808182 2.873516 2.588328 2.309075 2.466346 20 H 4.365256 4.015919 2.975068 2.611820 3.633706 21 H 5.973841 4.998847 3.973774 4.494100 5.689222 22 H 5.613751 5.171337 4.341294 4.277634 5.104951 23 H 4.448434 4.421809 4.180099 4.052827 4.214294 6 7 8 9 10 6 H 0.000000 7 H 2.734062 0.000000 8 O 4.556013 2.968277 0.000000 9 O 2.934312 4.576149 4.442219 0.000000 10 C 3.432705 2.000370 4.418765 5.620072 0.000000 11 C 2.718112 2.620917 4.787860 4.805254 1.448184 12 C 3.170966 3.260722 4.576716 4.387251 2.419058 13 C 3.961727 3.294452 3.644794 4.526637 2.872247 14 C 4.647741 2.983253 3.348546 5.587448 2.493824 15 C 4.366991 2.379075 3.917284 6.042354 1.342272 16 H 3.770796 2.344594 5.092486 6.290293 1.099607 17 H 2.706726 3.307230 5.722318 5.112839 2.177473 18 H 3.502529 4.235965 5.387340 4.348602 3.428590 19 H 3.598897 3.118108 2.865717 3.619098 3.388307 20 H 4.802138 2.863042 2.365820 5.422431 3.107581 21 H 5.355121 3.118824 4.495863 7.092653 2.128839 22 H 5.717823 4.048215 4.157469 6.550589 3.296978 23 H 4.888863 4.409748 4.373823 5.050034 3.852126 11 12 13 14 15 11 C 0.000000 12 C 1.345454 0.000000 13 C 2.471239 1.482134 0.000000 14 C 2.904648 2.538075 1.523020 0.000000 15 C 2.398725 2.763415 2.510349 1.474302 0.000000 16 H 2.208996 3.403906 3.970198 3.485676 2.127932 17 H 1.100479 2.142543 3.485080 3.994129 3.348796 18 H 2.142451 1.100825 2.201821 3.498399 3.839400 19 H 2.980146 2.107053 1.133382 2.137459 3.118034 20 H 3.639168 3.318697 2.149554 1.129206 2.097099 21 H 3.370768 3.803805 3.472584 2.172544 1.102495 22 H 3.728172 3.255004 2.202480 1.121016 2.132637 23 H 3.349632 2.148684 1.120213 2.191698 3.374341 16 17 18 19 20 16 H 0.000000 17 H 2.490562 0.000000 18 H 4.327608 2.511324 0.000000 19 H 4.426007 3.939482 2.686155 0.000000 20 H 3.990658 4.729048 4.266384 2.188108 0.000000 21 H 2.489739 4.205443 4.848457 4.103479 2.622675 22 H 4.213689 4.766378 4.071097 2.965600 1.810023 23 H 4.947059 4.264000 2.421572 1.806609 2.811736 21 22 23 21 H 0.000000 22 H 2.387412 0.000000 23 H 4.194803 2.358039 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.226688 -0.645959 -0.024234 2 6 0 -1.106851 -0.935863 -0.975570 3 6 0 -0.419138 0.202624 -1.172639 4 6 0 -1.073590 1.280555 -0.376250 5 8 0 -2.156844 0.712970 0.334127 6 1 0 -0.885622 -1.949962 -1.311981 7 1 0 0.556983 0.340325 -1.697425 8 8 0 -0.876334 2.470101 -0.207350 9 8 0 -3.107783 -1.306583 0.493083 10 6 0 2.236950 -0.545038 -1.068677 11 6 0 1.619522 -1.614423 -0.312082 12 6 0 1.252756 -1.407659 0.965798 13 6 0 1.114148 -0.042855 1.526882 14 6 0 1.956275 1.028018 0.845969 15 6 0 2.554037 0.591674 -0.429119 16 1 0 2.600652 -0.740474 -2.087825 17 1 0 1.674282 -2.623820 -0.747025 18 1 0 0.983152 -2.238049 1.636306 19 1 0 0.032766 0.260761 1.375271 20 1 0 1.270242 1.890909 0.601261 21 1 0 3.403153 1.209776 -0.764452 22 1 0 2.756294 1.424885 1.523569 23 1 0 1.291255 -0.052698 2.632962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2854529 0.6835971 0.5729165 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 457.1102028691 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 -0.011304 -0.004944 -0.012415 Ang= -2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.678888824546E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001158935 -0.002096304 -0.000963970 2 6 0.007553022 -0.004333785 -0.004556537 3 6 -0.012124656 0.001439178 0.001368956 4 6 0.001936133 -0.001603155 0.006202726 5 8 -0.002316375 0.000681802 0.003327756 6 1 -0.000373609 -0.002688334 0.002454265 7 1 0.011784503 -0.009001218 0.016958450 8 8 -0.000040694 0.000500814 0.001123130 9 8 0.001038041 -0.001095559 0.000105732 10 6 -0.004409000 0.004156897 -0.014223009 11 6 -0.001117127 0.002099164 -0.009953370 12 6 0.003296153 -0.001209911 0.001348074 13 6 0.001990075 0.001560145 0.000499594 14 6 0.003032745 -0.001625311 -0.002950115 15 6 -0.011524383 0.016297334 -0.005278198 16 1 0.000631299 -0.001375498 -0.003575727 17 1 0.001304497 -0.002117886 0.002061298 18 1 0.000144435 -0.001014805 0.001082847 19 1 0.003790052 0.002056618 -0.003980600 20 1 -0.000726054 0.003298811 0.000804790 21 1 -0.003022030 -0.004887604 0.010640090 22 1 0.001999929 -0.000075563 -0.001626087 23 1 -0.001688023 0.001034173 -0.000870095 ------------------------------------------------------------------- Cartesian Forces: Max 0.016958450 RMS 0.005224968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053913845 RMS 0.006906608 Search for a saddle point. Step number 10 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20040 0.00404 0.00836 0.01275 0.01644 Eigenvalues --- 0.02114 0.02352 0.02651 0.03079 0.03310 Eigenvalues --- 0.03611 0.03928 0.04325 0.04483 0.04729 Eigenvalues --- 0.05631 0.06184 0.06627 0.07163 0.07519 Eigenvalues --- 0.08242 0.08497 0.09973 0.11302 0.12042 Eigenvalues --- 0.12615 0.13331 0.14254 0.15297 0.15937 Eigenvalues --- 0.17997 0.19847 0.21884 0.24129 0.24858 Eigenvalues --- 0.26331 0.29308 0.31433 0.31891 0.32544 Eigenvalues --- 0.32926 0.33163 0.35816 0.36198 0.36426 Eigenvalues --- 0.36809 0.37458 0.38429 0.39797 0.41521 Eigenvalues --- 0.41889 0.43746 0.47164 0.49105 0.58654 Eigenvalues --- 0.69460 0.73982 0.77921 0.86263 1.18583 Eigenvalues --- 1.20095 2.25190 8.78295 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 0.53629 0.48903 0.44165 -0.21572 -0.20892 A16 D22 A15 D23 A14 1 0.17698 -0.16561 -0.15996 -0.13726 0.09231 RFO step: Lambda0=3.069843193D-05 Lambda=-1.06488430D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.05492779 RMS(Int)= 0.00602496 Iteration 2 RMS(Cart)= 0.01420555 RMS(Int)= 0.00041528 Iteration 3 RMS(Cart)= 0.00002015 RMS(Int)= 0.00041521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83025 -0.00045 0.00000 -0.00806 -0.00802 2.82224 R2 2.65907 0.00308 0.00000 0.00894 0.00893 2.66800 R3 2.29924 0.00136 0.00000 0.00100 0.00100 2.30024 R4 2.54092 0.00951 0.00000 0.01547 0.01551 2.55642 R5 2.06189 -0.00020 0.00000 -0.00318 -0.00318 2.05871 R6 2.81847 0.00468 0.00000 0.01278 0.01277 2.83124 R7 2.11039 -0.00076 0.00000 -0.05750 -0.05750 2.05289 R8 2.67263 -0.00103 0.00000 -0.01428 -0.01434 2.65829 R9 2.30086 0.00110 0.00000 0.00171 0.00171 2.30257 R10 3.78015 0.03173 0.00000 0.26562 0.26562 4.04578 R11 2.73667 0.00611 0.00000 -0.00488 -0.00447 2.73221 R12 2.53653 0.01295 0.00000 0.00392 0.00398 2.54050 R13 2.07796 0.00056 0.00000 -0.00279 -0.00279 2.07516 R14 2.54254 0.00303 0.00000 0.00049 0.00080 2.54334 R15 2.07960 0.00009 0.00000 -0.00072 -0.00072 2.07889 R16 2.80083 0.00045 0.00000 -0.00461 -0.00493 2.79590 R17 2.08026 -0.00040 0.00000 -0.00115 -0.00115 2.07910 R18 2.87809 0.00409 0.00000 0.01354 0.01319 2.89128 R19 2.14178 -0.00220 0.00000 0.00854 0.00854 2.15032 R20 2.11690 0.00001 0.00000 0.00081 0.00081 2.11771 R21 2.78603 0.00748 0.00000 0.01178 0.01171 2.79774 R22 2.13389 0.00068 0.00000 0.00188 0.00188 2.13577 R23 2.11841 0.00012 0.00000 -0.00215 -0.00215 2.11626 R24 2.08341 0.00108 0.00000 -0.00092 -0.00092 2.08249 A1 1.88767 0.00044 0.00000 0.00103 0.00092 1.88858 A2 2.35524 -0.00045 0.00000 0.00372 0.00374 2.35898 A3 2.03983 0.00006 0.00000 -0.00440 -0.00437 2.03546 A4 1.88770 -0.00043 0.00000 -0.00040 -0.00045 1.88725 A5 2.12628 0.00002 0.00000 0.00905 0.00905 2.13533 A6 2.26278 0.00073 0.00000 -0.00794 -0.00792 2.25485 A7 1.88521 -0.00198 0.00000 -0.00617 -0.00665 1.87856 A8 2.23995 0.00366 0.00000 -0.01007 -0.01050 2.22945 A9 2.14759 -0.00075 0.00000 0.02332 0.02302 2.17061 A10 1.89046 0.00022 0.00000 0.00114 0.00096 1.89141 A11 2.35899 0.00027 0.00000 -0.00796 -0.00789 2.35111 A12 2.03364 -0.00046 0.00000 0.00692 0.00700 2.04064 A13 1.87305 0.00172 0.00000 0.00277 0.00248 1.87553 A14 2.13150 0.05391 0.00000 -0.01785 -0.01785 2.11365 A15 1.70418 0.00905 0.00000 -0.03038 -0.02932 1.67486 A16 1.54413 0.00888 0.00000 -0.02358 -0.02269 1.52145 A17 1.63597 -0.01246 0.00000 0.03277 0.03236 1.66832 A18 2.06818 -0.00054 0.00000 0.04201 0.04130 2.10949 A19 2.08747 -0.00106 0.00000 -0.03266 -0.03254 2.05492 A20 2.11062 0.00060 0.00000 -0.00502 -0.00477 2.10585 A21 2.09318 0.00062 0.00000 -0.01544 -0.01563 2.07755 A22 2.03713 0.00090 0.00000 0.00191 0.00201 2.03914 A23 2.12928 -0.00164 0.00000 0.01503 0.01508 2.14436 A24 2.12534 0.00261 0.00000 -0.00662 -0.00762 2.11773 A25 2.12862 -0.00141 0.00000 0.00192 0.00239 2.13101 A26 2.02766 -0.00107 0.00000 0.00503 0.00553 2.03318 A27 2.01142 -0.00058 0.00000 0.02814 0.02683 2.03825 A28 1.86008 -0.00103 0.00000 -0.03318 -0.03353 1.82655 A29 1.92934 0.00050 0.00000 -0.00341 -0.00256 1.92678 A30 1.85397 0.00300 0.00000 0.01961 0.02030 1.87427 A31 1.93928 -0.00074 0.00000 -0.01322 -0.01291 1.92637 A32 1.86010 -0.00112 0.00000 0.00011 -0.00015 1.85994 A33 1.98532 0.00350 0.00000 -0.00408 -0.00525 1.98007 A34 1.87366 0.00051 0.00000 -0.00492 -0.00526 1.86841 A35 1.95335 -0.00312 0.00000 -0.00573 -0.00481 1.94853 A36 1.85987 0.00026 0.00000 0.00531 0.00610 1.86597 A37 1.91580 -0.00101 0.00000 0.01983 0.01975 1.93555 A38 1.86924 -0.00012 0.00000 -0.01121 -0.01145 1.85779 A39 2.17360 -0.00518 0.00000 -0.03336 -0.03417 2.13943 A40 2.10807 0.00182 0.00000 -0.00337 -0.00353 2.10454 A41 1.99259 0.00328 0.00000 0.04242 0.04250 2.03509 D1 -0.00734 0.00072 0.00000 0.00933 0.00940 0.00206 D2 3.02356 0.00350 0.00000 0.01477 0.01474 3.03830 D3 -3.11461 -0.00132 0.00000 -0.00431 -0.00425 -3.11886 D4 -0.08371 0.00147 0.00000 0.00113 0.00109 -0.08261 D5 0.02701 -0.00013 0.00000 0.01994 0.02002 0.04703 D6 3.14137 0.00147 0.00000 0.03092 0.03094 -3.11087 D7 -0.01454 -0.00090 0.00000 -0.03289 -0.03278 -0.04732 D8 2.97400 0.00568 0.00000 0.02088 0.02033 2.99432 D9 -3.03394 -0.00390 0.00000 -0.04040 -0.04009 -3.07403 D10 -0.04540 0.00268 0.00000 0.01337 0.01301 -0.03239 D11 0.03175 0.00082 0.00000 0.04621 0.04619 0.07794 D12 -3.12554 0.00287 0.00000 0.05450 0.05463 -3.07091 D13 -2.96669 -0.00581 0.00000 -0.00070 -0.00122 -2.96791 D14 0.15920 -0.00376 0.00000 0.00759 0.00723 0.16643 D15 -1.06616 -0.00109 0.00000 -0.02659 -0.02668 -1.09284 D16 1.90159 0.00637 0.00000 0.03161 0.03170 1.93329 D17 -0.03572 -0.00041 0.00000 -0.03952 -0.03962 -0.07534 D18 3.11825 -0.00203 0.00000 -0.04591 -0.04621 3.07204 D19 0.37858 -0.00324 0.00000 -0.01434 -0.01409 0.36449 D20 -1.69059 -0.00431 0.00000 -0.05220 -0.05238 -1.74297 D21 2.48251 -0.00535 0.00000 -0.04601 -0.04609 2.43642 D22 -1.49531 -0.01221 0.00000 -0.00643 -0.00613 -1.50144 D23 1.87330 -0.01140 0.00000 -0.01560 -0.01522 1.85808 D24 0.11773 0.00288 0.00000 -0.04359 -0.04374 0.07399 D25 -2.79684 0.00369 0.00000 -0.05276 -0.05283 -2.84967 D26 3.06468 -0.00277 0.00000 -0.01944 -0.02003 3.04465 D27 0.15011 -0.00196 0.00000 -0.02862 -0.02912 0.12099 D28 1.34477 0.01456 0.00000 -0.05668 -0.05677 1.28799 D29 -1.94851 0.01425 0.00000 -0.00503 -0.00585 -1.95435 D30 -0.36336 -0.00056 0.00000 -0.01127 -0.01122 -0.37457 D31 2.62656 -0.00087 0.00000 0.04038 0.03971 2.66627 D32 2.97557 0.00535 0.00000 -0.03264 -0.03262 2.94294 D33 -0.31771 0.00505 0.00000 0.01900 0.01831 -0.29940 D34 0.29446 -0.00250 0.00000 0.02343 0.02345 0.31792 D35 -2.90951 0.00007 0.00000 0.03009 0.02994 -2.87957 D36 -3.08647 -0.00299 0.00000 0.03106 0.03105 -3.05542 D37 -0.00726 -0.00043 0.00000 0.03772 0.03753 0.03027 D38 -0.45152 0.00189 0.00000 0.04907 0.04909 -0.40243 D39 1.60025 0.00459 0.00000 0.06714 0.06647 1.66672 D40 -2.66831 0.00295 0.00000 0.04707 0.04691 -2.62139 D41 2.74904 -0.00051 0.00000 0.04285 0.04303 2.79207 D42 -1.48237 0.00218 0.00000 0.06092 0.06040 -1.42196 D43 0.53226 0.00054 0.00000 0.04085 0.04085 0.57311 D44 0.21028 -0.00147 0.00000 -0.09740 -0.09813 0.11215 D45 2.26335 0.00123 0.00000 -0.09647 -0.09708 2.16627 D46 -1.97353 -0.00035 0.00000 -0.11630 -0.11671 -2.09024 D47 -1.84492 -0.00191 0.00000 -0.08571 -0.08610 -1.93102 D48 0.20815 0.00079 0.00000 -0.08477 -0.08504 0.12310 D49 2.25445 -0.00079 0.00000 -0.10460 -0.10468 2.14977 D50 2.42203 -0.00191 0.00000 -0.09026 -0.09071 2.33132 D51 -1.80809 0.00079 0.00000 -0.08932 -0.08966 -1.89775 D52 0.23822 -0.00079 0.00000 -0.10915 -0.10929 0.12892 D53 0.18306 0.00038 0.00000 0.07913 0.07832 0.26137 D54 -2.81577 0.00072 0.00000 0.03359 0.03255 -2.78322 D55 -1.87797 -0.00242 0.00000 0.08405 0.08381 -1.79416 D56 1.40639 -0.00208 0.00000 0.03851 0.03804 1.44443 D57 2.38677 -0.00191 0.00000 0.08438 0.08386 2.47063 D58 -0.61206 -0.00157 0.00000 0.03884 0.03809 -0.57396 Item Value Threshold Converged? Maximum Force 0.053914 0.000450 NO RMS Force 0.006907 0.000300 NO Maximum Displacement 0.201132 0.001800 NO RMS Displacement 0.060953 0.001200 NO Predicted change in Energy=-6.401102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952484 -0.417497 6.517567 2 6 0 -0.409566 -0.608962 5.935681 3 6 0 -1.240237 0.296414 6.501675 4 6 0 -0.451713 1.061003 7.520653 5 8 0 0.888191 0.638030 7.452997 6 1 0 -0.602007 -1.303456 5.118681 7 1 0 -2.265685 0.522885 6.223633 8 8 0 -0.717134 1.924010 8.338839 9 8 0 2.042071 -0.934412 6.352456 10 6 0 -2.738869 1.312269 4.290614 11 6 0 -1.526249 0.863025 3.643985 12 6 0 -0.427376 1.637629 3.705999 13 6 0 -0.296738 2.708136 4.718891 14 6 0 -1.595541 3.261344 5.308785 15 6 0 -2.802139 2.522021 4.873579 16 1 0 -3.646679 0.710885 4.148822 17 1 0 -1.617549 0.010537 2.954676 18 1 0 0.438371 1.478070 3.046079 19 1 0 0.286545 2.229093 5.570428 20 1 0 -1.525746 3.145326 6.430846 21 1 0 -3.764428 3.051529 4.963262 22 1 0 -1.705458 4.357889 5.109699 23 1 0 0.339539 3.542524 4.325461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493463 0.000000 3 C 2.306068 1.352800 0.000000 4 C 2.272425 2.302758 1.498227 0.000000 5 O 1.411843 2.354020 2.356251 1.406707 0.000000 6 H 2.271177 1.089424 2.208980 3.373829 3.382172 7 H 3.365609 2.192982 1.086342 2.293976 3.386964 8 O 3.404015 3.505098 2.509558 1.218466 2.239538 9 O 1.217235 2.508016 3.508667 3.400782 2.239465 10 C 4.645159 3.438463 2.857735 3.965774 4.859097 11 C 4.005163 2.943739 2.927327 4.027701 4.515387 12 C 3.745993 3.165275 3.205527 3.858065 4.095107 13 C 3.816460 3.535031 3.144028 3.253756 3.628323 14 C 4.635456 4.096193 3.215593 3.322980 4.200993 15 C 5.043874 4.081117 3.169158 3.829631 4.880712 16 H 5.294951 3.926036 3.390968 4.658287 5.611410 17 H 4.413896 3.275575 3.578448 4.828126 5.187231 18 H 3.988573 3.663945 4.019351 4.581266 4.508761 19 H 2.888769 2.944917 2.633160 2.390153 2.537228 20 H 4.340836 3.947876 2.864059 2.585658 3.627453 21 H 6.057992 5.059633 4.040905 4.634277 5.802639 22 H 5.643675 5.199152 4.318519 4.272474 5.104450 23 H 4.567581 4.515396 4.215310 4.122290 4.303323 6 7 8 9 10 6 H 0.000000 7 H 2.706337 0.000000 8 O 4.560615 2.972417 0.000000 9 O 2.941010 4.549403 4.441790 0.000000 10 C 3.477627 2.140932 4.566154 5.670640 0.000000 11 C 2.778955 2.705003 4.880780 4.826956 1.445821 12 C 3.267437 3.310666 4.650718 4.440416 2.406374 13 C 4.043005 3.303985 3.727681 4.626739 2.845324 14 C 4.675536 2.963983 3.426557 5.650295 2.478459 15 C 4.419834 2.471230 4.088141 6.131915 1.344377 16 H 3.777330 2.499466 5.254537 6.318614 1.098129 17 H 2.727786 3.371744 5.784578 5.082387 2.176373 18 H 3.621457 4.280320 5.435748 4.395913 3.416316 19 H 3.670490 3.138741 2.960497 3.701514 3.410516 20 H 4.729348 2.732699 2.405391 5.420306 3.067957 21 H 5.384325 3.198251 4.685277 7.178650 2.128203 22 H 5.767886 4.032612 4.162679 6.602792 3.318830 23 H 4.999923 4.416840 4.454588 5.200988 3.801559 11 12 13 14 15 11 C 0.000000 12 C 1.345875 0.000000 13 C 2.464053 1.479527 0.000000 14 C 2.920324 2.563197 1.530001 0.000000 15 C 2.427357 2.790142 2.517062 1.480500 0.000000 16 H 2.185001 3.379180 3.941585 3.472394 2.125732 17 H 1.100099 2.151378 3.483395 4.013734 3.375351 18 H 2.143713 1.100214 2.202668 3.526570 3.863999 19 H 2.977171 2.082212 1.137900 2.162463 3.179838 20 H 3.602152 3.302175 2.152297 1.130200 2.107788 21 H 3.396982 3.836110 3.493209 2.206236 1.102008 22 H 3.794009 3.317180 2.204293 1.119879 2.151481 23 H 3.335460 2.144882 1.120643 2.188727 3.348433 16 17 18 19 20 16 H 0.000000 17 H 2.456388 0.000000 18 H 4.300262 2.527611 0.000000 19 H 4.449289 3.922974 2.638072 0.000000 20 H 3.953795 4.681783 4.253721 2.205493 0.000000 21 H 2.481087 4.229792 4.880049 4.177969 2.678488 22 H 4.241728 4.852970 4.141000 2.951630 1.802231 23 H 4.892783 4.264292 2.430752 1.810484 2.840722 21 22 23 21 H 0.000000 22 H 2.442821 0.000000 23 H 4.182154 2.337063 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.236004 -0.684940 -0.023678 2 6 0 -1.124349 -0.931719 -0.989987 3 6 0 -0.447369 0.227414 -1.157850 4 6 0 -1.144470 1.280889 -0.352291 5 8 0 -2.186719 0.670387 0.368701 6 1 0 -0.890823 -1.926353 -1.368158 7 1 0 0.487965 0.380242 -1.688823 8 8 0 -0.997140 2.480745 -0.199658 9 8 0 -3.109354 -1.367161 0.479805 10 6 0 2.294578 -0.569497 -1.042499 11 6 0 1.649930 -1.618975 -0.285253 12 6 0 1.301283 -1.382421 0.992976 13 6 0 1.188430 -0.003479 1.517175 14 6 0 1.974026 1.081552 0.777953 15 6 0 2.622199 0.598103 -0.462220 16 1 0 2.653733 -0.813719 -2.051087 17 1 0 1.664952 -2.628149 -0.722931 18 1 0 1.035991 -2.194338 1.686432 19 1 0 0.083632 0.251482 1.421102 20 1 0 1.232338 1.877739 0.472440 21 1 0 3.462684 1.198615 -0.846138 22 1 0 2.718165 1.582119 1.448637 23 1 0 1.427546 0.019025 2.611779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2766363 0.6648129 0.5557779 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 454.7192397747 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.004017 -0.003521 -0.007819 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.734167694515E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9984 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 0.001298780 -0.001999136 0.001310325 2 6 0.000519568 0.004077941 -0.000849796 3 6 0.011228922 -0.009029290 0.004387040 4 6 -0.003706914 0.000616005 0.001380484 5 8 0.001130484 -0.002361020 0.002162539 6 1 0.000049216 -0.002722073 0.001222308 7 1 -0.005711162 -0.001117101 0.009214201 8 8 0.000420347 -0.000364073 -0.000466872 9 8 -0.000611805 0.000210625 0.000037503 10 6 -0.008565149 0.001644870 -0.009271168 11 6 -0.000309329 0.005746456 -0.007392998 12 6 -0.000042818 -0.002109452 -0.000507308 13 6 0.003848959 0.003621789 0.004038962 14 6 0.003072143 -0.005713128 -0.004760218 15 6 -0.001380493 0.009030833 -0.004250635 16 1 -0.001847720 -0.001169795 -0.003192620 17 1 0.001728239 -0.001178033 0.001622767 18 1 0.000848216 -0.001186131 0.001635523 19 1 0.000274195 0.004612751 -0.002577914 20 1 -0.001441852 0.002224590 0.000129460 21 1 -0.000315207 -0.003182056 0.009628848 22 1 0.000914539 -0.000450382 -0.002763149 23 1 -0.001401160 0.000795808 -0.000737283 ------------------------------------------------------------------- Cartesian Forces: Max 0.011228922 RMS 0.003900314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039299080 RMS 0.005208331 Search for a saddle point. Step number 11 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20046 0.00385 0.01063 0.01280 0.01563 Eigenvalues --- 0.02067 0.02334 0.02667 0.03185 0.03331 Eigenvalues --- 0.03676 0.03929 0.04434 0.04479 0.04769 Eigenvalues --- 0.05717 0.06252 0.06665 0.07149 0.07497 Eigenvalues --- 0.08240 0.08493 0.09966 0.11279 0.12045 Eigenvalues --- 0.12602 0.13342 0.14265 0.15315 0.15893 Eigenvalues --- 0.18000 0.19789 0.21822 0.23967 0.24929 Eigenvalues --- 0.26322 0.29294 0.31433 0.31879 0.32542 Eigenvalues --- 0.32924 0.33181 0.35800 0.36194 0.36445 Eigenvalues --- 0.36792 0.37445 0.38484 0.39760 0.41513 Eigenvalues --- 0.41879 0.43742 0.47177 0.49138 0.58704 Eigenvalues --- 0.69167 0.73920 0.77894 0.86244 1.18582 Eigenvalues --- 1.20098 2.25152 8.78479 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 -0.53693 -0.49135 -0.44037 0.21502 0.20937 A16 A15 D22 D23 A14 1 -0.18011 0.16281 0.16210 0.13354 -0.09262 RFO step: Lambda0=2.036975937D-06 Lambda=-6.27478720D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04975754 RMS(Int)= 0.00559242 Iteration 2 RMS(Cart)= 0.01194375 RMS(Int)= 0.00030601 Iteration 3 RMS(Cart)= 0.00001983 RMS(Int)= 0.00030593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82224 0.00079 0.00000 0.00313 0.00319 2.82543 R2 2.66800 -0.00006 0.00000 -0.00336 -0.00342 2.66458 R3 2.30024 -0.00064 0.00000 -0.00096 -0.00096 2.29928 R4 2.55642 0.00032 0.00000 -0.00894 -0.00885 2.54757 R5 2.05871 0.00081 0.00000 0.00327 0.00327 2.06198 R6 2.83124 -0.00003 0.00000 -0.00751 -0.00751 2.82372 R7 2.05289 0.01451 0.00000 0.02085 0.02085 2.07374 R8 2.65829 0.00180 0.00000 0.00428 0.00419 2.66248 R9 2.30257 -0.00066 0.00000 -0.00077 -0.00077 2.30180 R10 4.04578 0.02231 0.00000 0.25994 0.25994 4.30572 R11 2.73221 0.00505 0.00000 -0.00168 -0.00153 2.73067 R12 2.54050 0.00622 0.00000 -0.00109 -0.00091 2.53959 R13 2.07516 0.00258 0.00000 0.00155 0.00155 2.07671 R14 2.54334 0.00320 0.00000 0.00171 0.00167 2.54501 R15 2.07889 -0.00025 0.00000 -0.00169 -0.00169 2.07720 R16 2.79590 0.00246 0.00000 0.00690 0.00670 2.80260 R17 2.07910 -0.00014 0.00000 0.00010 0.00010 2.07920 R18 2.89128 -0.00254 0.00000 -0.01196 -0.01210 2.87918 R19 2.15032 -0.00373 0.00000 0.00120 0.00120 2.15152 R20 2.11771 0.00006 0.00000 0.00188 0.00188 2.11959 R21 2.79774 0.00094 0.00000 -0.00558 -0.00550 2.79224 R22 2.13577 -0.00019 0.00000 0.00473 0.00473 2.14050 R23 2.11626 -0.00004 0.00000 -0.00155 -0.00155 2.11471 R24 2.08249 -0.00047 0.00000 -0.00199 -0.00199 2.08050 A1 1.88858 -0.00027 0.00000 -0.00303 -0.00296 1.88562 A2 2.35898 0.00004 0.00000 -0.00080 -0.00084 2.35815 A3 2.03546 0.00025 0.00000 0.00383 0.00380 2.03926 A4 1.88725 0.00075 0.00000 0.00034 0.00007 1.88732 A5 2.13533 -0.00103 0.00000 0.00668 0.00609 2.14142 A6 2.25485 0.00057 0.00000 -0.00122 -0.00183 2.25303 A7 1.87856 -0.00057 0.00000 0.00428 0.00437 1.88293 A8 2.22945 0.00437 0.00000 0.00802 0.00784 2.23729 A9 2.17061 -0.00343 0.00000 -0.01437 -0.01451 2.15610 A10 1.89141 0.00038 0.00000 -0.00289 -0.00292 1.88849 A11 2.35111 0.00011 0.00000 0.00209 0.00208 2.35319 A12 2.04064 -0.00048 0.00000 0.00086 0.00085 2.04149 A13 1.87553 -0.00025 0.00000 0.00041 0.00029 1.87582 A14 2.11365 0.03930 0.00000 0.00070 0.00070 2.11435 A15 1.67486 0.00615 0.00000 -0.03408 -0.03449 1.64037 A16 1.52145 0.00608 0.00000 0.00287 0.00241 1.52385 A17 1.66832 -0.00876 0.00000 0.03061 0.03047 1.69879 A18 2.10949 -0.00531 0.00000 -0.01499 -0.01500 2.09449 A19 2.05492 0.00265 0.00000 -0.00579 -0.00560 2.04932 A20 2.10585 0.00201 0.00000 0.02098 0.02085 2.12670 A21 2.07755 0.00159 0.00000 0.01606 0.01575 2.09330 A22 2.03914 0.00107 0.00000 0.02386 0.02409 2.06323 A23 2.14436 -0.00260 0.00000 -0.03613 -0.03616 2.10820 A24 2.11773 0.00307 0.00000 0.00611 0.00521 2.12294 A25 2.13101 -0.00122 0.00000 0.00436 0.00464 2.13565 A26 2.03318 -0.00176 0.00000 -0.00922 -0.00891 2.02428 A27 2.03825 -0.00428 0.00000 -0.00713 -0.00842 2.02982 A28 1.82655 0.00295 0.00000 0.04534 0.04575 1.87230 A29 1.92678 0.00119 0.00000 -0.02322 -0.02285 1.90393 A30 1.87427 0.00021 0.00000 -0.02552 -0.02489 1.84937 A31 1.92637 0.00127 0.00000 0.00347 0.00328 1.92965 A32 1.85994 -0.00109 0.00000 0.01103 0.01101 1.87096 A33 1.98007 0.00538 0.00000 0.01732 0.01624 1.99631 A34 1.86841 0.00003 0.00000 -0.01129 -0.01073 1.85768 A35 1.94853 -0.00287 0.00000 0.00548 0.00515 1.95368 A36 1.86597 -0.00102 0.00000 -0.02458 -0.02419 1.84178 A37 1.93555 -0.00234 0.00000 0.01385 0.01383 1.94938 A38 1.85779 0.00072 0.00000 -0.00493 -0.00495 1.85284 A39 2.13943 0.00045 0.00000 -0.00364 -0.00434 2.13509 A40 2.10454 0.00146 0.00000 0.00692 0.00665 2.11120 A41 2.03509 -0.00196 0.00000 0.00129 0.00098 2.03608 D1 0.00206 -0.00023 0.00000 -0.02046 -0.02049 -0.01842 D2 3.03830 0.00246 0.00000 0.03227 0.03238 3.07068 D3 -3.11886 -0.00115 0.00000 -0.02036 -0.02041 -3.13927 D4 -0.08261 0.00154 0.00000 0.03237 0.03245 -0.05016 D5 0.04703 -0.00020 0.00000 0.02227 0.02229 0.06932 D6 -3.11087 0.00052 0.00000 0.02215 0.02219 -3.08869 D7 -0.04732 0.00051 0.00000 0.00981 0.00982 -0.03749 D8 2.99432 0.00438 0.00000 -0.01367 -0.01386 2.98046 D9 -3.07403 -0.00229 0.00000 -0.04833 -0.04815 -3.12217 D10 -0.03239 0.00158 0.00000 -0.07180 -0.07183 -0.10422 D11 0.07794 -0.00066 0.00000 0.00368 0.00370 0.08163 D12 -3.07091 0.00151 0.00000 0.01537 0.01541 -3.05550 D13 -2.96791 -0.00491 0.00000 0.02463 0.02450 -2.94341 D14 0.16643 -0.00275 0.00000 0.03631 0.03622 0.20265 D15 -1.09284 -0.00151 0.00000 0.02854 0.02851 -1.06432 D16 1.93329 0.00322 0.00000 0.00268 0.00271 1.93600 D17 -0.07534 0.00047 0.00000 -0.01634 -0.01639 -0.09173 D18 3.07204 -0.00126 0.00000 -0.02566 -0.02573 3.04631 D19 0.36449 -0.00605 0.00000 -0.02191 -0.02165 0.34284 D20 -1.74297 -0.00130 0.00000 -0.00694 -0.00694 -1.74991 D21 2.43642 -0.00383 0.00000 -0.02828 -0.02855 2.40788 D22 -1.50144 -0.00813 0.00000 0.02543 0.02569 -1.47575 D23 1.85808 -0.00806 0.00000 0.01174 0.01132 1.86941 D24 0.07399 0.00210 0.00000 0.00679 0.00697 0.08097 D25 -2.84967 0.00216 0.00000 -0.00689 -0.00739 -2.85706 D26 3.04465 -0.00198 0.00000 0.01023 0.01071 3.05536 D27 0.12099 -0.00192 0.00000 -0.00346 -0.00366 0.11733 D28 1.28799 0.01139 0.00000 -0.06051 -0.06046 1.22753 D29 -1.95435 0.01067 0.00000 -0.00466 -0.00455 -1.95890 D30 -0.37457 0.00063 0.00000 -0.02244 -0.02195 -0.39653 D31 2.66627 -0.00009 0.00000 0.03341 0.03396 2.70023 D32 2.94294 0.00479 0.00000 -0.02323 -0.02306 2.91988 D33 -0.29940 0.00407 0.00000 0.03262 0.03285 -0.26655 D34 0.31792 -0.00295 0.00000 -0.04149 -0.04206 0.27586 D35 -2.87957 -0.00096 0.00000 -0.01409 -0.01448 -2.89405 D36 -3.05542 -0.00249 0.00000 -0.01855 -0.01919 -3.07461 D37 0.03027 -0.00050 0.00000 0.00885 0.00838 0.03865 D38 -0.40243 0.00247 0.00000 0.09224 0.09179 -0.31064 D39 1.66672 0.00240 0.00000 0.08857 0.08832 1.75504 D40 -2.62139 0.00324 0.00000 0.11465 0.11438 -2.50701 D41 2.79207 0.00058 0.00000 0.06593 0.06550 2.85757 D42 -1.42196 0.00051 0.00000 0.06225 0.06203 -1.35994 D43 0.57311 0.00135 0.00000 0.08834 0.08809 0.66120 D44 0.11215 -0.00061 0.00000 -0.09736 -0.09737 0.01479 D45 2.16627 0.00125 0.00000 -0.12505 -0.12496 2.04131 D46 -2.09024 0.00060 0.00000 -0.13472 -0.13451 -2.22475 D47 -1.93102 -0.00192 0.00000 -0.13229 -0.13237 -2.06339 D48 0.12310 -0.00006 0.00000 -0.15998 -0.15997 -0.03686 D49 2.14977 -0.00071 0.00000 -0.16965 -0.16951 1.98025 D50 2.33132 -0.00141 0.00000 -0.13287 -0.13317 2.19815 D51 -1.89775 0.00044 0.00000 -0.16055 -0.16077 -2.05851 D52 0.12892 -0.00021 0.00000 -0.17022 -0.17031 -0.04139 D53 0.26137 -0.00037 0.00000 0.07068 0.07098 0.33235 D54 -2.78322 0.00014 0.00000 0.01659 0.01700 -2.76622 D55 -1.79416 -0.00282 0.00000 0.09065 0.09081 -1.70335 D56 1.44443 -0.00231 0.00000 0.03656 0.03683 1.48126 D57 2.47063 -0.00189 0.00000 0.10330 0.10344 2.57407 D58 -0.57396 -0.00137 0.00000 0.04921 0.04946 -0.52451 Item Value Threshold Converged? Maximum Force 0.039299 0.000450 NO RMS Force 0.005208 0.000300 NO Maximum Displacement 0.205126 0.001800 NO RMS Displacement 0.056065 0.001200 NO Predicted change in Energy=-4.292334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979465 -0.435827 6.535611 2 6 0 -0.391399 -0.625580 5.969747 3 6 0 -1.214120 0.268096 6.554466 4 6 0 -0.418152 1.035340 7.559732 5 8 0 0.926598 0.626726 7.461020 6 1 0 -0.608375 -1.346301 5.179749 7 1 0 -2.250852 0.510832 6.288950 8 8 0 -0.678013 1.883092 8.394870 9 8 0 2.063806 -0.959770 6.362083 10 6 0 -2.776454 1.347612 4.235891 11 6 0 -1.552825 0.884546 3.622413 12 6 0 -0.433673 1.628592 3.709929 13 6 0 -0.308223 2.732335 4.692538 14 6 0 -1.608462 3.254403 5.291011 15 6 0 -2.822087 2.560873 4.812059 16 1 0 -3.683715 0.750347 4.069049 17 1 0 -1.608122 0.030331 2.932839 18 1 0 0.448862 1.441267 3.080144 19 1 0 0.303183 2.337641 5.568130 20 1 0 -1.557232 3.043051 6.402642 21 1 0 -3.773783 3.105451 4.911099 22 1 0 -1.699344 4.365090 5.189015 23 1 0 0.277007 3.570148 4.230319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495151 0.000000 3 C 2.303840 1.348118 0.000000 4 C 2.272991 2.299439 1.494251 0.000000 5 O 1.410034 2.351442 2.352260 1.408922 0.000000 6 H 2.277841 1.091153 2.205233 3.372345 3.384254 7 H 3.375196 2.202473 1.097375 2.291022 3.388712 8 O 3.403155 3.500972 2.506533 1.218060 2.241720 9 O 1.216726 2.508713 3.505633 3.402196 2.240061 10 C 4.751452 3.547990 2.997005 4.087422 4.963238 11 C 4.079534 3.023139 3.015239 4.100329 4.576998 12 C 3.774025 3.192155 3.248297 3.895275 4.113971 13 C 3.884882 3.593574 3.218680 3.333568 3.690917 14 C 4.675916 4.122644 3.266474 3.389420 4.247370 15 C 5.138350 4.171566 3.298236 3.956748 4.981019 16 H 5.407050 4.042917 3.536773 4.788526 5.725010 17 H 4.460143 3.336682 3.650747 4.882029 5.223496 18 H 3.968032 3.650713 4.026506 4.580742 4.481494 19 H 3.014217 3.069922 2.749197 2.486522 2.626578 20 H 4.307564 3.873683 2.800205 2.582105 3.623286 21 H 6.145978 5.146051 4.159701 4.749828 5.894043 22 H 5.660225 5.217955 4.345718 4.283572 5.102249 23 H 4.675003 4.590916 4.304493 4.241873 4.418498 6 7 8 9 10 6 H 0.000000 7 H 2.716063 0.000000 8 O 4.557503 2.965101 0.000000 9 O 2.947519 4.558979 4.442033 0.000000 10 C 3.584495 2.278489 4.689063 5.768260 0.000000 11 C 2.879923 2.781604 4.953659 4.897684 1.445010 12 C 3.322782 3.347069 4.698207 4.468886 2.417480 13 C 4.118584 3.355207 3.816441 4.695268 2.866731 14 C 4.709461 2.989269 3.518547 5.691397 2.472516 15 C 4.505743 2.590402 4.230009 6.218476 1.343895 16 H 3.884238 2.653003 5.387957 6.420008 1.098947 17 H 2.818371 3.450719 5.842227 5.120846 2.190474 18 H 3.646454 4.295416 5.450814 4.375403 3.427417 19 H 3.814866 3.221786 3.026520 3.821397 3.498454 20 H 4.654267 2.627959 2.467287 5.397790 3.009290 21 H 5.469010 3.309054 4.818154 7.260083 2.130860 22 H 5.814662 4.045903 4.181022 6.625068 3.342722 23 H 5.084957 4.470732 4.593659 5.315752 3.776681 11 12 13 14 15 11 C 0.000000 12 C 1.346760 0.000000 13 C 2.471543 1.483073 0.000000 14 C 2.898885 2.554057 1.523596 0.000000 15 C 2.415855 2.790763 2.522538 1.477588 0.000000 16 H 2.181326 3.385713 3.963705 3.474214 2.138333 17 H 1.099206 2.130173 3.476651 3.994448 3.377695 18 H 2.147264 1.100267 2.199965 3.522495 3.866801 19 H 3.056479 2.120994 1.138535 2.138137 3.223164 20 H 3.519778 3.242496 2.140333 1.132704 2.088614 21 H 3.394964 3.844509 3.492433 2.203437 1.100954 22 H 3.819672 3.358279 2.201726 1.119057 2.158205 23 H 3.306099 2.132021 1.121637 2.186264 3.310807 16 17 18 19 20 16 H 0.000000 17 H 2.473355 0.000000 18 H 4.305055 2.498724 0.000000 19 H 4.545558 3.990178 2.648543 0.000000 20 H 3.901804 4.595498 4.198704 2.157582 0.000000 21 H 2.502733 4.249701 4.894142 4.200341 2.672394 22 H 4.272987 4.887616 4.196530 2.874786 1.800243 23 H 4.864628 4.215148 2.425813 1.819202 2.891583 21 22 23 21 H 0.000000 22 H 2.442791 0.000000 23 H 4.133800 2.336021 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.255719 -0.712848 -0.016903 2 6 0 -1.147163 -0.926494 -0.997176 3 6 0 -0.506389 0.247187 -1.168360 4 6 0 -1.208781 1.277763 -0.345352 5 8 0 -2.219203 0.634684 0.396645 6 1 0 -0.916270 -1.904743 -1.421831 7 1 0 0.433519 0.435397 -1.702574 8 8 0 -1.096286 2.481598 -0.197723 9 8 0 -3.114571 -1.416955 0.480117 10 6 0 2.380342 -0.548755 -1.044672 11 6 0 1.717498 -1.594073 -0.299017 12 6 0 1.327101 -1.370157 0.970319 13 6 0 1.237259 0.001950 1.525977 14 6 0 1.987669 1.088522 0.765983 15 6 0 2.690403 0.612493 -0.443491 16 1 0 2.755256 -0.801459 -2.046302 17 1 0 1.719294 -2.611087 -0.716072 18 1 0 1.031541 -2.184971 1.648044 19 1 0 0.139975 0.304787 1.503152 20 1 0 1.205245 1.818473 0.394497 21 1 0 3.517862 1.238047 -0.812398 22 1 0 2.666863 1.673967 1.435490 23 1 0 1.553877 -0.016560 2.601840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2734344 0.6423991 0.5398205 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 452.2710630562 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.002728 -0.001672 -0.007130 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.777127400300E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115413 -0.001392442 -0.000377316 2 6 0.001687220 -0.003240452 -0.001599254 3 6 -0.001562583 -0.000868131 0.000183631 4 6 -0.001045630 0.001470151 0.001956624 5 8 0.000872947 -0.001221464 0.003710670 6 1 0.001322038 -0.000719916 0.000792156 7 1 0.001052607 -0.002391274 0.007748735 8 8 0.000669554 0.000230738 -0.000854760 9 8 0.000233298 -0.000062709 -0.000068672 10 6 -0.005220819 0.000049314 -0.009274409 11 6 0.005778189 0.004161771 -0.007162641 12 6 -0.001425981 0.000193841 0.004578643 13 6 0.004849962 0.002255606 0.001102655 14 6 0.000914170 -0.003714314 0.000380346 15 6 -0.004005581 0.005864476 -0.001825438 16 1 -0.001402011 0.000472061 -0.002246420 17 1 -0.001528341 -0.002327074 0.001621847 18 1 0.000359512 -0.001705140 0.001585043 19 1 0.001070204 0.001844269 -0.006222373 20 1 -0.001590984 0.003124349 0.000885579 21 1 -0.000859823 -0.002655503 0.008159192 22 1 0.000602228 -0.000171220 -0.003644776 23 1 -0.000654764 0.000803064 0.000570939 ------------------------------------------------------------------- Cartesian Forces: Max 0.009274409 RMS 0.003000074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028485008 RMS 0.003707294 Search for a saddle point. Step number 12 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20043 0.00322 0.01011 0.01277 0.01734 Eigenvalues --- 0.02073 0.02351 0.02678 0.03186 0.03340 Eigenvalues --- 0.03674 0.03929 0.04479 0.04479 0.04767 Eigenvalues --- 0.05711 0.06274 0.06717 0.07141 0.07488 Eigenvalues --- 0.08246 0.08481 0.09971 0.11300 0.12052 Eigenvalues --- 0.12599 0.13435 0.14273 0.15289 0.15841 Eigenvalues --- 0.17969 0.19690 0.21720 0.23686 0.24862 Eigenvalues --- 0.26315 0.29282 0.31431 0.31885 0.32530 Eigenvalues --- 0.32918 0.33160 0.35773 0.36191 0.36441 Eigenvalues --- 0.36761 0.37447 0.38461 0.39705 0.41471 Eigenvalues --- 0.41866 0.43753 0.47095 0.49107 0.58666 Eigenvalues --- 0.68996 0.73909 0.77881 0.86215 1.18580 Eigenvalues --- 1.20097 2.24797 8.78048 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 0.53604 0.49394 0.43886 -0.21514 -0.20939 A16 D22 A15 D23 A14 1 0.17943 -0.16241 -0.16180 -0.13318 0.09264 RFO step: Lambda0=9.844320574D-07 Lambda=-5.17263409D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.929 Iteration 1 RMS(Cart)= 0.05726830 RMS(Int)= 0.00550274 Iteration 2 RMS(Cart)= 0.01234992 RMS(Int)= 0.00057950 Iteration 3 RMS(Cart)= 0.00001813 RMS(Int)= 0.00057945 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82543 0.00056 0.00000 0.00305 0.00304 2.82847 R2 2.66458 0.00144 0.00000 -0.00034 -0.00036 2.66421 R3 2.29928 0.00024 0.00000 0.00068 0.00068 2.29996 R4 2.54757 0.00509 0.00000 0.00325 0.00327 2.55085 R5 2.06198 -0.00036 0.00000 -0.00269 -0.00269 2.05929 R6 2.82372 0.00232 0.00000 0.00788 0.00790 2.83163 R7 2.07374 0.00414 0.00000 -0.00709 -0.00709 2.06665 R8 2.66248 0.00106 0.00000 -0.00253 -0.00254 2.65994 R9 2.30180 -0.00057 0.00000 -0.00054 -0.00054 2.30126 R10 4.30572 0.01408 0.00000 0.25714 0.25714 4.56286 R11 2.73067 0.00435 0.00000 0.00665 0.00726 2.73793 R12 2.53959 0.00562 0.00000 -0.00139 -0.00098 2.53861 R13 2.07671 0.00124 0.00000 -0.00004 -0.00004 2.07667 R14 2.54501 0.00120 0.00000 -0.00626 -0.00602 2.53898 R15 2.07720 0.00087 0.00000 0.00154 0.00154 2.07873 R16 2.80260 -0.00022 0.00000 -0.00280 -0.00299 2.79962 R17 2.07920 -0.00033 0.00000 0.00210 0.00210 2.08130 R18 2.87918 0.00273 0.00000 0.00605 0.00547 2.88464 R19 2.15152 -0.00485 0.00000 -0.00658 -0.00658 2.14494 R20 2.11959 0.00002 0.00000 0.00225 0.00225 2.12184 R21 2.79224 0.00252 0.00000 0.00489 0.00449 2.79673 R22 2.14050 0.00021 0.00000 -0.00029 -0.00029 2.14021 R23 2.11471 0.00011 0.00000 0.00090 0.00090 2.11561 R24 2.08050 0.00016 0.00000 -0.00229 -0.00229 2.07821 A1 1.88562 0.00070 0.00000 0.00490 0.00481 1.89043 A2 2.35815 -0.00033 0.00000 -0.00496 -0.00493 2.35322 A3 2.03926 -0.00035 0.00000 -0.00004 -0.00001 2.03925 A4 1.88732 -0.00013 0.00000 -0.00432 -0.00436 1.88296 A5 2.14142 -0.00136 0.00000 -0.01589 -0.01587 2.12555 A6 2.25303 0.00156 0.00000 0.02013 0.02014 2.27317 A7 1.88293 -0.00130 0.00000 -0.00081 -0.00085 1.88208 A8 2.23729 0.00420 0.00000 0.00437 0.00436 2.24165 A9 2.15610 -0.00252 0.00000 -0.00215 -0.00218 2.15392 A10 1.88849 0.00074 0.00000 0.00099 0.00088 1.88937 A11 2.35319 0.00011 0.00000 0.00141 0.00135 2.35454 A12 2.04149 -0.00086 0.00000 -0.00248 -0.00254 2.03896 A13 1.87582 0.00007 0.00000 -0.00311 -0.00322 1.87260 A14 2.11435 0.02849 0.00000 0.00001 0.00001 2.11436 A15 1.64037 0.00469 0.00000 -0.04716 -0.04697 1.59340 A16 1.52385 0.00278 0.00000 -0.02725 -0.02624 1.49761 A17 1.69879 -0.00570 0.00000 0.05661 0.05652 1.75531 A18 2.09449 -0.00225 0.00000 0.01642 0.01608 2.11057 A19 2.04932 0.00207 0.00000 0.00506 0.00534 2.05466 A20 2.12670 -0.00015 0.00000 -0.01847 -0.01860 2.10810 A21 2.09330 0.00000 0.00000 -0.00651 -0.00742 2.08588 A22 2.06323 -0.00169 0.00000 -0.03963 -0.04108 2.02215 A23 2.10820 0.00168 0.00000 0.06162 0.06080 2.16900 A24 2.12294 0.00382 0.00000 0.01505 0.01409 2.13703 A25 2.13565 -0.00228 0.00000 -0.01485 -0.01441 2.12124 A26 2.02428 -0.00150 0.00000 -0.00056 -0.00016 2.02411 A27 2.02982 -0.00289 0.00000 -0.00306 -0.00478 2.02504 A28 1.87230 -0.00080 0.00000 -0.03836 -0.03795 1.83435 A29 1.90393 0.00158 0.00000 -0.00084 -0.00047 1.90346 A30 1.84937 0.00302 0.00000 0.05927 0.05967 1.90905 A31 1.92965 0.00055 0.00000 -0.01657 -0.01600 1.91365 A32 1.87096 -0.00143 0.00000 0.00075 0.00035 1.87131 A33 1.99631 0.00255 0.00000 0.00985 0.00788 2.00420 A34 1.85768 0.00123 0.00000 0.01092 0.01149 1.86916 A35 1.95368 -0.00209 0.00000 -0.01516 -0.01464 1.93904 A36 1.84178 -0.00027 0.00000 -0.00139 -0.00096 1.84082 A37 1.94938 -0.00153 0.00000 0.00329 0.00399 1.95338 A38 1.85284 0.00023 0.00000 -0.00749 -0.00770 1.84514 A39 2.13509 -0.00044 0.00000 -0.01998 -0.02038 2.11472 A40 2.11120 0.00138 0.00000 0.02771 0.02767 2.13887 A41 2.03608 -0.00096 0.00000 -0.00646 -0.00652 2.02956 D1 -0.01842 0.00020 0.00000 -0.01630 -0.01632 -0.03474 D2 3.07068 0.00159 0.00000 -0.01712 -0.01709 3.05359 D3 -3.13927 -0.00064 0.00000 -0.00971 -0.00972 3.13419 D4 -0.05016 0.00076 0.00000 -0.01053 -0.01050 -0.06066 D5 0.06932 -0.00061 0.00000 0.02540 0.02543 0.09475 D6 -3.08869 0.00004 0.00000 0.02010 0.02011 -3.06857 D7 -0.03749 0.00032 0.00000 0.00091 0.00090 -0.03659 D8 2.98046 0.00343 0.00000 0.01327 0.01329 2.99376 D9 -3.12217 -0.00107 0.00000 0.00330 0.00331 -3.11887 D10 -0.10422 0.00203 0.00000 0.01566 0.01570 -0.08852 D11 0.08163 -0.00071 0.00000 0.01502 0.01504 0.09667 D12 -3.05550 0.00086 0.00000 0.03934 0.03936 -3.01614 D13 -2.94341 -0.00421 0.00000 0.00281 0.00285 -2.94056 D14 0.20265 -0.00264 0.00000 0.02712 0.02717 0.22981 D15 -1.06432 -0.00257 0.00000 -0.00617 -0.00618 -1.07051 D16 1.93600 0.00116 0.00000 0.00814 0.00814 1.94414 D17 -0.09173 0.00076 0.00000 -0.02480 -0.02477 -0.11650 D18 3.04631 -0.00048 0.00000 -0.04414 -0.04406 3.00225 D19 0.34284 -0.00438 0.00000 -0.01713 -0.01606 0.32678 D20 -1.74991 -0.00221 0.00000 -0.03281 -0.03371 -1.78362 D21 2.40788 -0.00226 0.00000 -0.01223 -0.01240 2.39547 D22 -1.47575 -0.00517 0.00000 0.02310 0.02276 -1.45299 D23 1.86941 -0.00531 0.00000 -0.06845 -0.06694 1.80246 D24 0.08097 0.00061 0.00000 -0.03459 -0.03494 0.04603 D25 -2.85706 0.00047 0.00000 -0.12615 -0.12464 -2.98170 D26 3.05536 -0.00157 0.00000 -0.01673 -0.01695 3.03840 D27 0.11733 -0.00170 0.00000 -0.10828 -0.10666 0.01067 D28 1.22753 0.00838 0.00000 -0.05750 -0.05725 1.17028 D29 -1.95890 0.00780 0.00000 -0.02289 -0.02271 -1.98161 D30 -0.39653 0.00132 0.00000 0.01292 0.01351 -0.38301 D31 2.70023 0.00074 0.00000 0.04753 0.04806 2.74829 D32 2.91988 0.00339 0.00000 -0.00827 -0.00751 2.91237 D33 -0.26655 0.00281 0.00000 0.02634 0.02704 -0.23952 D34 0.27586 -0.00165 0.00000 -0.02080 -0.02159 0.25427 D35 -2.89405 -0.00012 0.00000 -0.03705 -0.03813 -2.93218 D36 -3.07461 -0.00191 0.00000 0.06093 0.06326 -3.01136 D37 0.03865 -0.00039 0.00000 0.04468 0.04672 0.08538 D38 -0.31064 0.00211 0.00000 0.10111 0.10121 -0.20943 D39 1.75504 0.00358 0.00000 0.14688 0.14646 1.90151 D40 -2.50701 0.00227 0.00000 0.12682 0.12694 -2.38008 D41 2.85757 0.00069 0.00000 0.11661 0.11713 2.97469 D42 -1.35994 0.00216 0.00000 0.16238 0.16238 -1.19756 D43 0.66120 0.00086 0.00000 0.14232 0.14285 0.80405 D44 0.01479 -0.00145 0.00000 -0.12068 -0.12090 -0.10611 D45 2.04131 0.00042 0.00000 -0.10987 -0.11004 1.93127 D46 -2.22475 0.00033 0.00000 -0.12029 -0.12019 -2.34495 D47 -2.06339 -0.00088 0.00000 -0.11316 -0.11314 -2.17653 D48 -0.03686 0.00099 0.00000 -0.10235 -0.10229 -0.13915 D49 1.98025 0.00090 0.00000 -0.11277 -0.11244 1.86781 D50 2.19815 -0.00114 0.00000 -0.13868 -0.13887 2.05928 D51 -2.05851 0.00073 0.00000 -0.12787 -0.12802 -2.18653 D52 -0.04139 0.00064 0.00000 -0.13829 -0.13817 -0.17956 D53 0.33235 -0.00027 0.00000 0.06574 0.06566 0.39801 D54 -2.76622 0.00023 0.00000 0.03168 0.03231 -2.73391 D55 -1.70335 -0.00297 0.00000 0.04798 0.04787 -1.65548 D56 1.48126 -0.00247 0.00000 0.01392 0.01453 1.49579 D57 2.57407 -0.00234 0.00000 0.05602 0.05557 2.62964 D58 -0.52451 -0.00184 0.00000 0.02196 0.02222 -0.50228 Item Value Threshold Converged? Maximum Force 0.028485 0.000450 NO RMS Force 0.003707 0.000300 NO Maximum Displacement 0.234083 0.001800 NO RMS Displacement 0.061557 0.001200 NO Predicted change in Energy=-3.590615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996221 -0.467353 6.562694 2 6 0 -0.379320 -0.644423 5.999826 3 6 0 -1.185782 0.268790 6.580993 4 6 0 -0.369417 1.033673 7.577889 5 8 0 0.970256 0.617323 7.462948 6 1 0 -0.589927 -1.373057 5.217365 7 1 0 -2.219826 0.520679 6.329366 8 8 0 -0.614236 1.868464 8.430043 9 8 0 2.069289 -1.016555 6.394777 10 6 0 -2.798453 1.393950 4.153891 11 6 0 -1.556959 0.903590 3.590497 12 6 0 -0.436718 1.633714 3.721510 13 6 0 -0.330001 2.761070 4.676760 14 6 0 -1.639224 3.235107 5.302372 15 6 0 -2.856369 2.591839 4.759172 16 1 0 -3.714764 0.824342 3.945178 17 1 0 -1.634079 -0.008623 2.980612 18 1 0 0.474361 1.398681 3.149036 19 1 0 0.365770 2.391447 5.493845 20 1 0 -1.608404 2.947268 6.397301 21 1 0 -3.795506 3.152772 4.872351 22 1 0 -1.713306 4.352042 5.284359 23 1 0 0.180481 3.623553 4.170523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496759 0.000000 3 C 2.302907 1.349849 0.000000 4 C 2.269068 2.303560 1.498433 0.000000 5 O 1.409842 2.356710 2.355381 1.407580 0.000000 6 H 2.268497 1.089729 2.215894 3.378321 3.382074 7 H 3.372478 2.203071 1.093623 2.290412 3.386882 8 O 3.396558 3.503675 2.510898 1.217776 2.238580 9 O 1.217084 2.508018 3.504608 3.398599 2.240183 10 C 4.864805 3.662600 3.123701 4.213522 5.075053 11 C 4.151165 3.096456 3.079579 4.162508 4.632994 12 C 3.813151 3.222409 3.255880 3.903362 4.124437 13 C 3.967157 3.653809 3.251142 3.376686 3.748221 14 C 4.716163 4.138182 3.261827 3.411261 4.281386 15 C 5.239638 4.260092 3.392116 4.069149 5.084503 16 H 5.541953 4.183782 3.694848 4.942849 5.862334 17 H 4.467687 3.330813 3.638773 4.880647 5.221657 18 H 3.925237 3.609716 3.976312 4.523266 4.412059 19 H 3.116512 3.166651 2.845150 2.593703 2.718508 20 H 4.297798 3.816920 2.717830 2.567240 3.635070 21 H 6.238847 5.230699 4.248231 4.852690 5.987668 22 H 5.674703 5.220735 4.316537 4.251810 5.088799 23 H 4.808683 4.677108 4.351031 4.315091 4.527827 6 7 8 9 10 6 H 0.000000 7 H 2.734841 0.000000 8 O 4.563918 2.967707 0.000000 9 O 2.929987 4.556739 4.434743 0.000000 10 C 3.696604 2.414560 4.825084 5.875968 0.000000 11 C 2.960569 2.843839 5.024033 4.969971 1.448852 12 C 3.361804 3.349513 4.717722 4.522206 2.412930 13 C 4.177418 3.364803 3.868420 4.793603 2.869785 14 C 4.726883 2.959719 3.563796 5.746568 2.460219 15 C 4.589891 2.675893 4.361849 6.321220 1.343376 16 H 4.026366 2.830442 5.551349 6.545586 1.098927 17 H 2.820460 3.440555 5.853190 5.136865 2.167848 18 H 3.618456 4.259582 5.412465 4.348792 3.423604 19 H 3.893750 3.298966 3.139297 3.915116 3.578098 20 H 4.592903 2.503355 2.506836 5.407155 2.976895 21 H 5.556788 3.396111 4.942377 7.355058 2.145636 22 H 5.834658 4.003492 4.155893 6.660547 3.347508 23 H 5.162898 4.477712 4.674978 5.481378 3.720948 11 12 13 14 15 11 C 0.000000 12 C 1.343572 0.000000 13 C 2.477020 1.481493 0.000000 14 C 2.893658 2.551392 1.526488 0.000000 15 C 2.429908 2.801688 2.533371 1.479966 0.000000 16 H 2.188195 3.383887 3.967713 3.458558 2.126846 17 H 1.100019 2.163302 3.499820 3.989033 3.379301 18 H 2.136882 1.101377 2.199328 3.532217 3.887149 19 H 3.087611 2.087897 1.135054 2.183673 3.310904 20 H 3.472379 3.202832 2.151569 1.132551 2.089788 21 H 3.422435 3.861791 3.493052 2.200284 1.099742 22 H 3.845184 3.385481 2.194061 1.119534 2.163499 23 H 3.279227 2.131198 1.122829 2.177912 3.260889 16 17 18 19 20 16 H 0.000000 17 H 2.439973 0.000000 18 H 4.302612 2.540550 0.000000 19 H 4.637342 4.009498 2.548628 0.000000 20 H 3.867360 4.517934 4.157795 2.241102 0.000000 21 H 2.507539 4.271401 4.927313 4.275756 2.674158 22 H 4.271288 4.932437 4.250628 2.865376 1.795281 23 H 4.802009 4.230984 2.465736 1.817580 2.935305 21 22 23 21 H 0.000000 22 H 2.437941 0.000000 23 H 4.064809 2.314683 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286293 -0.725720 -0.018200 2 6 0 -1.170631 -0.939265 -0.992871 3 6 0 -0.535332 0.239863 -1.160638 4 6 0 -1.251473 1.268020 -0.338850 5 8 0 -2.248093 0.616411 0.411774 6 1 0 -0.947333 -1.923859 -1.403019 7 1 0 0.397343 0.439518 -1.695675 8 8 0 -1.171646 2.476750 -0.214039 9 8 0 -3.149041 -1.433871 0.467065 10 6 0 2.474469 -0.582011 -1.008560 11 6 0 1.764590 -1.599679 -0.260499 12 6 0 1.342081 -1.330795 0.986246 13 6 0 1.285155 0.047643 1.526145 14 6 0 1.993704 1.119558 0.702056 15 6 0 2.762050 0.607551 -0.454574 16 1 0 2.893178 -0.863807 -1.984733 17 1 0 1.709699 -2.591644 -0.732763 18 1 0 0.976735 -2.126148 1.654802 19 1 0 0.179090 0.293651 1.592830 20 1 0 1.190672 1.785069 0.260574 21 1 0 3.577259 1.248859 -0.820075 22 1 0 2.614189 1.784912 1.354482 23 1 0 1.689498 0.048147 2.573643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2799606 0.6224085 0.5240189 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 450.2554502377 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007043 -0.000147 -0.003741 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.805990804024E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001284319 -0.001237541 -0.002011213 2 6 0.002548593 0.000204082 0.001786621 3 6 0.002304712 -0.001725106 -0.000080303 4 6 -0.002847401 -0.000179192 0.001037677 5 8 0.000539392 -0.002700437 0.003027512 6 1 -0.000427992 -0.000851606 0.000433539 7 1 -0.000924790 -0.000975537 0.005113084 8 8 -0.000050074 0.001143063 -0.001596169 9 8 -0.000227896 0.000140623 0.000200003 10 6 -0.007094203 0.001155667 -0.007415183 11 6 -0.004274616 0.001713205 0.001042253 12 6 0.000712055 -0.004013644 -0.001018217 13 6 0.001923523 0.002987644 -0.002616291 14 6 0.005142341 -0.003503950 0.002018051 15 6 0.002953500 0.004468719 0.000084159 16 1 -0.000795188 -0.000645975 -0.003142494 17 1 0.003269546 0.001112940 -0.001171598 18 1 0.000487221 -0.000445563 0.001456470 19 1 -0.002665292 0.004666135 -0.000592694 20 1 -0.000534497 0.002155813 0.000615167 21 1 -0.001533234 -0.003728265 0.006096152 22 1 0.000142399 -0.000007625 -0.003789263 23 1 0.000067581 0.000266551 0.000522736 ------------------------------------------------------------------- Cartesian Forces: Max 0.007415183 RMS 0.002557326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023012027 RMS 0.003116393 Search for a saddle point. Step number 13 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20036 -0.00085 0.01221 0.01305 0.01882 Eigenvalues --- 0.02141 0.02349 0.02679 0.03206 0.03356 Eigenvalues --- 0.03682 0.03977 0.04473 0.04499 0.04764 Eigenvalues --- 0.05722 0.06349 0.06804 0.07125 0.07463 Eigenvalues --- 0.08253 0.08480 0.09973 0.11270 0.12054 Eigenvalues --- 0.12583 0.13612 0.14266 0.15278 0.15847 Eigenvalues --- 0.17934 0.19630 0.21506 0.23495 0.24796 Eigenvalues --- 0.26318 0.29263 0.31430 0.31874 0.32517 Eigenvalues --- 0.32899 0.33131 0.35740 0.36187 0.36433 Eigenvalues --- 0.36714 0.37440 0.38443 0.39595 0.41447 Eigenvalues --- 0.41854 0.43740 0.46975 0.49061 0.58640 Eigenvalues --- 0.68641 0.73885 0.77850 0.86195 1.18578 Eigenvalues --- 1.20097 2.24317 8.77754 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 -0.53620 -0.49731 -0.43485 0.21501 0.20924 A16 A15 D22 D23 A14 1 -0.18095 0.16261 0.16081 0.13289 -0.09260 RFO step: Lambda0=8.434993636D-08 Lambda=-6.75341651D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.05985130 RMS(Int)= 0.00455583 Iteration 2 RMS(Cart)= 0.00948864 RMS(Int)= 0.00062528 Iteration 3 RMS(Cart)= 0.00001129 RMS(Int)= 0.00062525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82847 -0.00014 0.00000 -0.00804 -0.00808 2.82038 R2 2.66421 0.00082 0.00000 0.00314 0.00313 2.66735 R3 2.29996 -0.00029 0.00000 -0.00059 -0.00059 2.29936 R4 2.55085 0.00184 0.00000 0.00549 0.00547 2.55631 R5 2.05929 0.00034 0.00000 0.00112 0.00112 2.06041 R6 2.83163 -0.00094 0.00000 -0.00225 -0.00221 2.82941 R7 2.06665 0.00480 0.00000 -0.00605 -0.00605 2.06059 R8 2.65994 0.00201 0.00000 0.00120 0.00124 2.66118 R9 2.30126 -0.00032 0.00000 0.00025 0.00025 2.30151 R10 4.56286 0.00989 0.00000 0.24303 0.24303 4.80589 R11 2.73793 0.00116 0.00000 -0.01151 -0.01079 2.72714 R12 2.53861 0.00408 0.00000 0.00277 0.00357 2.54219 R13 2.07667 0.00159 0.00000 -0.00039 -0.00039 2.07628 R14 2.53898 0.00239 0.00000 0.00342 0.00335 2.54233 R15 2.07873 -0.00050 0.00000 -0.00168 -0.00168 2.07705 R16 2.79962 0.00275 0.00000 0.00167 0.00092 2.80053 R17 2.08130 -0.00026 0.00000 -0.00056 -0.00056 2.08074 R18 2.88464 -0.00264 0.00000 -0.00557 -0.00626 2.87838 R19 2.14494 -0.00358 0.00000 -0.00242 -0.00242 2.14252 R20 2.12184 0.00000 0.00000 0.00159 0.00159 2.12343 R21 2.79673 0.00173 0.00000 0.00198 0.00209 2.79882 R22 2.14021 0.00003 0.00000 -0.00096 -0.00096 2.13925 R23 2.11561 0.00004 0.00000 0.00131 0.00131 2.11693 R24 2.07821 0.00004 0.00000 0.00145 0.00145 2.07966 A1 1.89043 -0.00098 0.00000 -0.00728 -0.00751 1.88292 A2 2.35322 0.00065 0.00000 0.00955 0.00960 2.36282 A3 2.03925 0.00036 0.00000 -0.00189 -0.00184 2.03741 A4 1.88296 0.00123 0.00000 0.00926 0.00906 1.89202 A5 2.12555 -0.00039 0.00000 0.01753 0.01763 2.14319 A6 2.27317 -0.00078 0.00000 -0.02673 -0.02663 2.24654 A7 1.88208 -0.00071 0.00000 -0.00566 -0.00579 1.87628 A8 2.24165 0.00369 0.00000 0.00691 0.00697 2.24862 A9 2.15392 -0.00270 0.00000 -0.00074 -0.00067 2.15325 A10 1.88937 0.00022 0.00000 -0.00128 -0.00135 1.88802 A11 2.35454 -0.00057 0.00000 -0.00231 -0.00228 2.35227 A12 2.03896 0.00034 0.00000 0.00367 0.00371 2.04266 A13 1.87260 0.00038 0.00000 0.00658 0.00642 1.87901 A14 2.11436 0.02301 0.00000 -0.00364 -0.00364 2.11072 A15 1.59340 0.00331 0.00000 -0.04182 -0.04156 1.55185 A16 1.49761 0.00189 0.00000 -0.03119 -0.03086 1.46675 A17 1.75531 -0.00435 0.00000 0.06306 0.06287 1.81819 A18 2.11057 -0.00397 0.00000 0.00095 0.00015 2.11072 A19 2.05466 0.00176 0.00000 -0.01361 -0.01316 2.04151 A20 2.10810 0.00199 0.00000 0.01440 0.01460 2.12270 A21 2.08588 0.00095 0.00000 0.01006 0.00889 2.09477 A22 2.02215 0.00341 0.00000 0.05483 0.05521 2.07736 A23 2.16900 -0.00444 0.00000 -0.06680 -0.06616 2.10284 A24 2.13703 0.00205 0.00000 0.00073 -0.00200 2.13502 A25 2.12124 -0.00043 0.00000 0.01439 0.01551 2.13675 A26 2.02411 -0.00154 0.00000 -0.01386 -0.01274 2.01137 A27 2.02504 -0.00173 0.00000 0.01215 0.00882 2.03386 A28 1.83435 0.00378 0.00000 0.06477 0.06616 1.90051 A29 1.90346 0.00031 0.00000 -0.02176 -0.02058 1.88288 A30 1.90905 -0.00320 0.00000 -0.06959 -0.06914 1.83991 A31 1.91365 0.00150 0.00000 0.01200 0.01319 1.92684 A32 1.87131 -0.00059 0.00000 0.00303 0.00238 1.87368 A33 2.00420 0.00109 0.00000 -0.01169 -0.01378 1.99041 A34 1.86916 0.00045 0.00000 0.00852 0.00869 1.87786 A35 1.93904 -0.00107 0.00000 -0.00239 -0.00144 1.93761 A36 1.84082 0.00077 0.00000 0.00621 0.00687 1.84769 A37 1.95338 -0.00154 0.00000 0.00091 0.00151 1.95488 A38 1.84514 0.00049 0.00000 0.00047 0.00021 1.84535 A39 2.11472 0.00281 0.00000 0.00426 0.00331 2.11803 A40 2.13887 -0.00208 0.00000 -0.01260 -0.01295 2.12591 A41 2.02956 -0.00074 0.00000 0.00888 0.00845 2.03801 D1 -0.03474 0.00053 0.00000 0.03973 0.03969 0.00495 D2 3.05359 0.00162 0.00000 0.03987 0.03983 3.09342 D3 3.13419 -0.00065 0.00000 0.02187 0.02184 -3.12715 D4 -0.06066 0.00043 0.00000 0.02201 0.02198 -0.03868 D5 0.09475 -0.00103 0.00000 -0.03176 -0.03168 0.06306 D6 -3.06857 -0.00007 0.00000 -0.01734 -0.01742 -3.08599 D7 -0.03659 0.00012 0.00000 -0.03007 -0.03018 -0.06677 D8 2.99376 0.00263 0.00000 -0.02512 -0.02520 2.96855 D9 -3.11887 -0.00112 0.00000 -0.03221 -0.03225 3.13207 D10 -0.08852 0.00139 0.00000 -0.02726 -0.02728 -0.11580 D11 0.09667 -0.00078 0.00000 0.01093 0.01085 0.10752 D12 -3.01614 0.00002 0.00000 0.00704 0.00703 -3.00911 D13 -2.94056 -0.00362 0.00000 0.00567 0.00559 -2.93498 D14 0.22981 -0.00283 0.00000 0.00178 0.00177 0.23158 D15 -1.07051 -0.00278 0.00000 0.00179 0.00178 -1.06873 D16 1.94414 0.00029 0.00000 0.00727 0.00729 1.95143 D17 -0.11650 0.00100 0.00000 0.01345 0.01347 -0.10304 D18 3.00225 0.00035 0.00000 0.01645 0.01641 3.01866 D19 0.32678 -0.00473 0.00000 -0.00791 -0.00703 0.31975 D20 -1.78362 -0.00049 0.00000 -0.01241 -0.01304 -1.79666 D21 2.39547 -0.00273 0.00000 -0.02324 -0.02349 2.37198 D22 -1.45299 -0.00456 0.00000 0.03853 0.03839 -1.41460 D23 1.80246 -0.00349 0.00000 0.06072 0.06125 1.86371 D24 0.04603 -0.00028 0.00000 -0.02291 -0.02269 0.02334 D25 -2.98170 0.00078 0.00000 -0.00072 0.00017 -2.98154 D26 3.03840 -0.00166 0.00000 -0.00861 -0.00899 3.02942 D27 0.01067 -0.00059 0.00000 0.01358 0.01387 0.02454 D28 1.17028 0.00759 0.00000 -0.03636 -0.03608 1.13420 D29 -1.98161 0.00650 0.00000 0.02955 0.02919 -1.95241 D30 -0.38301 0.00226 0.00000 0.03132 0.03132 -0.35170 D31 2.74829 0.00116 0.00000 0.09723 0.09659 2.84488 D32 2.91237 0.00371 0.00000 0.01902 0.01940 2.93177 D33 -0.23952 0.00262 0.00000 0.08493 0.08467 -0.15484 D34 0.25427 -0.00263 0.00000 -0.08047 -0.08023 0.17404 D35 -2.93218 -0.00069 0.00000 -0.04574 -0.04534 -2.97752 D36 -3.01136 -0.00321 0.00000 -0.09567 -0.09493 -3.10629 D37 0.08538 -0.00127 0.00000 -0.06094 -0.06004 0.02534 D38 -0.20943 0.00318 0.00000 0.16193 0.16213 -0.04730 D39 1.90151 0.00084 0.00000 0.12844 0.12829 2.02980 D40 -2.38008 0.00221 0.00000 0.15467 0.15493 -2.22514 D41 2.97469 0.00132 0.00000 0.12835 0.12890 3.10360 D42 -1.19756 -0.00101 0.00000 0.09485 0.09506 -1.10249 D43 0.80405 0.00035 0.00000 0.12109 0.12171 0.92575 D44 -0.10611 -0.00107 0.00000 -0.13956 -0.13977 -0.24587 D45 1.93127 0.00083 0.00000 -0.13285 -0.13343 1.79784 D46 -2.34495 0.00111 0.00000 -0.12869 -0.12897 -2.47392 D47 -2.17653 -0.00243 0.00000 -0.17964 -0.17893 -2.35546 D48 -0.13915 -0.00054 0.00000 -0.17293 -0.17259 -0.31175 D49 1.86781 -0.00026 0.00000 -0.16877 -0.16813 1.69968 D50 2.05928 -0.00072 0.00000 -0.14968 -0.14982 1.90946 D51 -2.18653 0.00118 0.00000 -0.14296 -0.14348 -2.33001 D52 -0.17956 0.00146 0.00000 -0.13880 -0.13902 -0.31858 D53 0.39801 -0.00072 0.00000 0.05284 0.05230 0.45030 D54 -2.73391 0.00033 0.00000 -0.00901 -0.00971 -2.74362 D55 -1.65548 -0.00239 0.00000 0.04467 0.04472 -1.61076 D56 1.49579 -0.00135 0.00000 -0.01718 -0.01728 1.47850 D57 2.62964 -0.00266 0.00000 0.04014 0.03981 2.66944 D58 -0.50228 -0.00162 0.00000 -0.02170 -0.02220 -0.52448 Item Value Threshold Converged? Maximum Force 0.023012 0.000450 NO RMS Force 0.003116 0.000300 NO Maximum Displacement 0.285733 0.001800 NO RMS Displacement 0.062274 0.001200 NO Predicted change in Energy=-4.663002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014100 -0.479846 6.554452 2 6 0 -0.374754 -0.663499 6.039808 3 6 0 -1.171381 0.262845 6.620484 4 6 0 -0.336856 1.020136 7.606319 5 8 0 0.998400 0.593722 7.470713 6 1 0 -0.630270 -1.403274 5.280699 7 1 0 -2.202429 0.524818 6.381062 8 8 0 -0.566553 1.857574 8.460274 9 8 0 2.088197 -1.017177 6.359201 10 6 0 -2.821809 1.432894 4.087711 11 6 0 -1.578214 0.910020 3.575134 12 6 0 -0.435019 1.596547 3.753272 13 6 0 -0.350105 2.776597 4.645760 14 6 0 -1.646029 3.220713 5.311642 15 6 0 -2.864182 2.617803 4.723273 16 1 0 -3.738515 0.888857 3.821519 17 1 0 -1.599162 0.019230 2.931599 18 1 0 0.505658 1.316693 3.254085 19 1 0 0.361379 2.542650 5.496938 20 1 0 -1.615688 2.869736 6.387473 21 1 0 -3.809269 3.160559 4.876069 22 1 0 -1.711281 4.338061 5.358425 23 1 0 0.097870 3.622636 4.057396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492482 0.000000 3 C 2.309172 1.352743 0.000000 4 C 2.276281 2.300004 1.497261 0.000000 5 O 1.411499 2.348116 2.353788 1.408236 0.000000 6 H 2.275768 1.090322 2.205398 3.371575 3.381823 7 H 3.374237 2.206570 1.090419 2.286254 3.381922 8 O 3.405019 3.500179 2.508745 1.217909 2.241792 9 O 1.216771 2.508631 3.511634 3.403943 2.240114 10 C 4.945461 3.767444 3.241585 4.327351 5.171356 11 C 4.186664 3.162104 3.139826 4.219424 4.681295 12 C 3.775971 3.215539 3.246828 3.897159 4.108493 13 C 4.013549 3.711905 3.300451 3.442417 3.816251 14 C 4.723875 4.151322 3.269150 3.438315 4.307630 15 C 5.290531 4.324056 3.465662 4.153537 5.154112 16 H 5.650630 4.318044 3.849192 5.090503 5.986826 17 H 4.494806 3.409731 3.721589 4.944516 5.261268 18 H 3.791898 3.529383 3.905855 4.442940 4.306442 19 H 3.268006 3.334066 2.968033 2.693524 2.846034 20 H 4.261850 3.760923 2.654729 2.557737 3.631406 21 H 6.271715 5.270067 4.289311 4.908495 6.036101 22 H 5.663074 5.221704 4.300194 4.236826 5.081753 23 H 4.889286 4.745976 4.412325 4.422312 4.651453 6 7 8 9 10 6 H 0.000000 7 H 2.720298 0.000000 8 O 4.554875 2.962339 0.000000 9 O 2.949967 4.559353 4.441441 0.000000 10 C 3.777554 2.543166 4.938203 5.938912 0.000000 11 C 3.026364 2.900216 5.077982 4.990760 1.443142 12 C 3.371955 3.343295 4.716068 4.470910 2.415657 13 C 4.237093 3.393064 3.929627 4.824304 2.868149 14 C 4.734340 2.953149 3.596846 5.744696 2.465109 15 C 4.633589 2.750775 4.452216 6.357310 1.345267 16 H 4.128469 3.007215 5.702438 6.635011 1.098719 17 H 2.912137 3.538128 5.917098 5.139963 2.197705 18 H 3.577111 4.211744 5.342901 4.194416 3.432269 19 H 4.074365 3.380301 3.179898 4.049416 3.653788 20 H 4.522678 2.417218 2.534100 5.369139 2.967853 21 H 5.576588 3.434249 5.005947 7.377890 2.140423 22 H 5.842735 3.978421 4.133362 6.641999 3.359759 23 H 5.223641 4.504139 4.789805 5.548654 3.649714 11 12 13 14 15 11 C 0.000000 12 C 1.345343 0.000000 13 C 2.477620 1.481979 0.000000 14 C 2.891255 2.555969 1.523173 0.000000 15 C 2.426614 2.807970 2.520279 1.481072 0.000000 16 H 2.174409 3.379137 3.965382 3.469367 2.137023 17 H 1.099129 2.125631 3.478731 3.989523 3.400434 18 H 2.147319 1.101081 2.190984 3.533920 3.899643 19 H 3.181325 2.137693 1.133774 2.126921 3.317898 20 H 3.427993 3.154997 2.154980 1.132041 2.095655 21 H 3.425633 3.884890 3.488020 2.207476 1.100509 22 H 3.866432 3.423632 2.190630 1.120229 2.166076 23 H 3.224921 2.116955 1.123671 2.185374 3.197942 16 17 18 19 20 16 H 0.000000 17 H 2.474882 0.000000 18 H 4.303258 2.493527 0.000000 19 H 4.727705 4.097846 2.560113 0.000000 20 H 3.874841 4.479813 4.090254 2.192905 0.000000 21 H 2.505535 4.305053 4.964803 4.261643 2.679686 22 H 4.285879 4.955236 4.297875 2.745652 1.795565 23 H 4.716676 4.139067 2.475676 1.818814 2.988712 21 22 23 21 H 0.000000 22 H 2.453718 0.000000 23 H 4.018641 2.340414 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.288883 -0.753574 -0.016383 2 6 0 -1.193512 -0.925383 -1.015456 3 6 0 -0.564398 0.262414 -1.167991 4 6 0 -1.296847 1.269895 -0.337153 5 8 0 -2.280862 0.592453 0.408443 6 1 0 -0.954347 -1.887111 -1.470079 7 1 0 0.363898 0.481650 -1.696399 8 8 0 -1.233795 2.478567 -0.201357 9 8 0 -3.126861 -1.480405 0.483656 10 6 0 2.558513 -0.586530 -0.982011 11 6 0 1.806085 -1.588477 -0.266041 12 6 0 1.315898 -1.316028 0.956839 13 6 0 1.326939 0.051201 1.528527 14 6 0 1.983368 1.136203 0.684770 15 6 0 2.803939 0.617120 -0.433618 16 1 0 3.027244 -0.895676 -1.926418 17 1 0 1.752536 -2.607752 -0.673837 18 1 0 0.869945 -2.090396 1.600158 19 1 0 0.257034 0.393950 1.681074 20 1 0 1.157098 1.744239 0.206138 21 1 0 3.587359 1.283798 -0.824661 22 1 0 2.555354 1.853797 1.327269 23 1 0 1.809411 -0.002467 2.541926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2766123 0.6114999 0.5145572 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 448.8625343032 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001050 0.000087 -0.004667 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.833390759268E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9982 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 -0.000501182 -0.000822719 0.002823227 2 6 -0.003889054 0.001478339 -0.001618579 3 6 0.006924815 -0.004412963 0.000039709 4 6 -0.001336016 0.000671350 -0.000004570 5 8 0.001446743 -0.001082719 0.003174773 6 1 0.001439204 -0.000926494 0.000009759 7 1 -0.002776631 -0.001061354 0.003926660 8 8 0.000643097 0.000553157 -0.001632424 9 8 -0.000280071 0.000285011 -0.000517630 10 6 -0.007042665 0.002780135 -0.006451021 11 6 0.007888874 0.002389287 -0.003883831 12 6 -0.000838686 0.000247538 0.004636966 13 6 0.004113864 0.005150792 0.003438008 14 6 -0.000520610 -0.002628169 -0.003155101 15 6 -0.000705931 -0.000493121 0.003554046 16 1 -0.001712155 0.000373223 -0.001870137 17 1 -0.002735727 -0.001572103 0.000959012 18 1 -0.000527968 -0.001120512 0.000473507 19 1 0.001775054 -0.000214547 -0.005585107 20 1 -0.000846060 0.001877748 0.000512849 21 1 -0.000140588 -0.002106504 0.003808452 22 1 0.000022855 -0.000214281 -0.003551902 23 1 -0.000401165 0.000848907 0.000913333 ------------------------------------------------------------------- Cartesian Forces: Max 0.007888874 RMS 0.002756517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020731562 RMS 0.002848619 Search for a saddle point. Step number 14 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20021 -0.00012 0.01216 0.01323 0.01956 Eigenvalues --- 0.02234 0.02449 0.02673 0.03208 0.03386 Eigenvalues --- 0.03698 0.04067 0.04482 0.04548 0.04777 Eigenvalues --- 0.05727 0.06416 0.06934 0.07197 0.07450 Eigenvalues --- 0.08254 0.08488 0.09970 0.11270 0.12066 Eigenvalues --- 0.12575 0.13733 0.14228 0.15202 0.15862 Eigenvalues --- 0.17890 0.19479 0.21167 0.23187 0.24772 Eigenvalues --- 0.26332 0.29266 0.31429 0.31874 0.32512 Eigenvalues --- 0.32888 0.33107 0.35691 0.36183 0.36403 Eigenvalues --- 0.36658 0.37448 0.38446 0.39494 0.41412 Eigenvalues --- 0.41828 0.43759 0.46886 0.49038 0.58638 Eigenvalues --- 0.68391 0.73919 0.77845 0.86185 1.18579 Eigenvalues --- 1.20098 2.23727 8.77365 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 -0.53726 -0.50089 -0.43019 0.21493 0.20915 A16 A15 D22 D23 A14 1 -0.18229 0.16282 0.16011 0.13124 -0.09261 RFO step: Lambda0=3.137351446D-06 Lambda=-4.91673528D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.669 Iteration 1 RMS(Cart)= 0.05982839 RMS(Int)= 0.00569673 Iteration 2 RMS(Cart)= 0.01237217 RMS(Int)= 0.00051411 Iteration 3 RMS(Cart)= 0.00001954 RMS(Int)= 0.00051407 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82038 0.00140 0.00000 0.00874 0.00874 2.82912 R2 2.66735 0.00018 0.00000 -0.00618 -0.00617 2.66117 R3 2.29936 -0.00029 0.00000 0.00042 0.00042 2.29978 R4 2.55631 -0.00152 0.00000 -0.00864 -0.00865 2.54767 R5 2.06041 0.00028 0.00000 0.00093 0.00093 2.06134 R6 2.82941 0.00051 0.00000 0.00020 0.00022 2.82963 R7 2.06059 0.00573 0.00000 0.01020 0.01020 2.07079 R8 2.66118 0.00013 0.00000 0.00119 0.00118 2.66236 R9 2.30151 -0.00089 0.00000 -0.00062 -0.00062 2.30090 R10 4.80589 0.00790 0.00000 0.25887 0.25887 5.06475 R11 2.72714 0.00409 0.00000 0.00887 0.00941 2.73655 R12 2.54219 0.00052 0.00000 -0.00516 -0.00451 2.53767 R13 2.07628 0.00170 0.00000 0.00171 0.00171 2.07799 R14 2.54233 0.00193 0.00000 -0.00307 -0.00317 2.53916 R15 2.07705 0.00076 0.00000 0.00116 0.00116 2.07821 R16 2.80053 0.00096 0.00000 0.00405 0.00343 2.80397 R17 2.08074 -0.00038 0.00000 0.00046 0.00046 2.08120 R18 2.87838 0.00159 0.00000 -0.00363 -0.00413 2.87425 R19 2.14252 -0.00303 0.00000 -0.00284 -0.00284 2.13968 R20 2.12343 0.00000 0.00000 0.00259 0.00259 2.12602 R21 2.79882 0.00049 0.00000 -0.00051 -0.00040 2.79842 R22 2.13925 -0.00012 0.00000 -0.00130 -0.00130 2.13795 R23 2.11693 -0.00036 0.00000 0.00002 0.00002 2.11695 R24 2.07966 -0.00039 0.00000 -0.00179 -0.00179 2.07787 A1 1.88292 0.00148 0.00000 0.00688 0.00679 1.88971 A2 2.36282 -0.00106 0.00000 -0.01171 -0.01174 2.35108 A3 2.03741 -0.00042 0.00000 0.00468 0.00464 2.04205 A4 1.89202 -0.00106 0.00000 -0.00761 -0.00770 1.88432 A5 2.14319 -0.00107 0.00000 -0.01657 -0.01662 2.12657 A6 2.24654 0.00221 0.00000 0.02510 0.02509 2.27163 A7 1.87628 0.00050 0.00000 0.00585 0.00579 1.88207 A8 2.24862 0.00265 0.00000 0.00361 0.00358 2.25221 A9 2.15325 -0.00294 0.00000 -0.01069 -0.01067 2.14258 A10 1.88802 0.00101 0.00000 0.00100 0.00097 1.88899 A11 2.35227 -0.00021 0.00000 0.00337 0.00337 2.35563 A12 2.04266 -0.00082 0.00000 -0.00455 -0.00455 2.03811 A13 1.87901 -0.00179 0.00000 -0.00564 -0.00569 1.87333 A14 2.11072 0.02073 0.00000 0.00365 0.00365 2.11438 A15 1.55185 0.00310 0.00000 -0.05347 -0.05353 1.49832 A16 1.46675 0.00138 0.00000 -0.03230 -0.03225 1.43450 A17 1.81819 -0.00407 0.00000 0.06805 0.06800 1.88619 A18 2.11072 -0.00293 0.00000 -0.00201 -0.00275 2.10797 A19 2.04151 0.00257 0.00000 0.00984 0.01030 2.05181 A20 2.12270 0.00021 0.00000 -0.00534 -0.00521 2.11750 A21 2.09477 0.00025 0.00000 0.00422 0.00314 2.09791 A22 2.07736 -0.00296 0.00000 -0.02279 -0.02291 2.05445 A23 2.10284 0.00262 0.00000 0.02513 0.02505 2.12789 A24 2.13502 0.00309 0.00000 0.01213 0.01025 2.14527 A25 2.13675 -0.00245 0.00000 -0.01106 -0.01016 2.12659 A26 2.01137 -0.00062 0.00000 -0.00095 -0.00006 2.01131 A27 2.03386 -0.00440 0.00000 -0.02340 -0.02595 2.00791 A28 1.90051 -0.00103 0.00000 -0.02433 -0.02316 1.87735 A29 1.88288 0.00196 0.00000 -0.00366 -0.00366 1.87922 A30 1.83991 0.00455 0.00000 0.07035 0.07132 1.91123 A31 1.92684 0.00061 0.00000 -0.01558 -0.01562 1.91122 A32 1.87368 -0.00162 0.00000 -0.00119 -0.00169 1.87199 A33 1.99041 0.00321 0.00000 0.01283 0.01082 2.00123 A34 1.87786 0.00057 0.00000 0.00573 0.00645 1.88430 A35 1.93761 -0.00208 0.00000 -0.01648 -0.01610 1.92150 A36 1.84769 -0.00090 0.00000 0.00069 0.00099 1.84868 A37 1.95488 -0.00157 0.00000 -0.00427 -0.00340 1.95148 A38 1.84535 0.00077 0.00000 0.00227 0.00205 1.84739 A39 2.11803 0.00138 0.00000 -0.00738 -0.00794 2.11009 A40 2.12591 -0.00046 0.00000 0.01759 0.01777 2.14368 A41 2.03801 -0.00085 0.00000 -0.01099 -0.01073 2.02729 D1 0.00495 -0.00087 0.00000 -0.02528 -0.02530 -0.02035 D2 3.09342 0.00086 0.00000 -0.00741 -0.00775 3.08567 D3 -3.12715 -0.00059 0.00000 -0.00440 -0.00435 -3.13150 D4 -0.03868 0.00114 0.00000 0.01346 0.01320 -0.02548 D5 0.06306 -0.00013 0.00000 0.01756 0.01758 0.08065 D6 -3.08599 -0.00035 0.00000 0.00103 0.00077 -3.08522 D7 -0.06677 0.00140 0.00000 0.02160 0.02154 -0.04523 D8 2.96855 0.00339 0.00000 0.00800 0.00795 2.97650 D9 3.13207 -0.00032 0.00000 0.00411 0.00384 3.13590 D10 -0.11580 0.00167 0.00000 -0.00948 -0.00975 -0.12555 D11 0.10752 -0.00138 0.00000 -0.01074 -0.01081 0.09671 D12 -3.00911 -0.00017 0.00000 -0.00117 -0.00113 -3.01025 D13 -2.93498 -0.00364 0.00000 0.00094 0.00075 -2.93422 D14 0.23158 -0.00243 0.00000 0.01051 0.01043 0.24201 D15 -1.06873 -0.00274 0.00000 0.00655 0.00649 -1.06224 D16 1.95143 -0.00021 0.00000 -0.00792 -0.00785 1.94357 D17 -0.10304 0.00097 0.00000 -0.00454 -0.00455 -0.10758 D18 3.01866 0.00001 0.00000 -0.01205 -0.01210 3.00656 D19 0.31975 -0.00468 0.00000 -0.01473 -0.01333 0.30641 D20 -1.79666 -0.00120 0.00000 -0.02262 -0.02375 -1.82042 D21 2.37198 -0.00161 0.00000 -0.01170 -0.01196 2.36002 D22 -1.41460 -0.00418 0.00000 0.04252 0.04243 -1.37218 D23 1.86371 -0.00374 0.00000 -0.01381 -0.01361 1.85010 D24 0.02334 -0.00039 0.00000 -0.02754 -0.02793 -0.00459 D25 -2.98154 0.00005 0.00000 -0.08387 -0.08396 -3.06550 D26 3.02942 -0.00152 0.00000 -0.00751 -0.00747 3.02195 D27 0.02454 -0.00108 0.00000 -0.06384 -0.06350 -0.03896 D28 1.13420 0.00698 0.00000 -0.04235 -0.04226 1.09194 D29 -1.95241 0.00544 0.00000 -0.02469 -0.02447 -1.97689 D30 -0.35170 0.00203 0.00000 0.03994 0.04039 -0.31131 D31 2.84488 0.00049 0.00000 0.05760 0.05817 2.90305 D32 2.93177 0.00305 0.00000 0.01778 0.01794 2.94971 D33 -0.15484 0.00151 0.00000 0.03544 0.03572 -0.11912 D34 0.17404 -0.00127 0.00000 -0.06512 -0.06615 0.10789 D35 -2.97752 0.00065 0.00000 -0.04932 -0.05032 -3.02784 D36 -3.10629 -0.00217 0.00000 -0.01178 -0.01158 -3.11787 D37 0.02534 -0.00025 0.00000 0.00402 0.00425 0.02959 D38 -0.04730 0.00149 0.00000 0.14104 0.14068 0.09338 D39 2.02980 0.00369 0.00000 0.19850 0.19826 2.22805 D40 -2.22514 0.00229 0.00000 0.18227 0.18245 -2.04269 D41 3.10360 -0.00029 0.00000 0.12636 0.12587 -3.05372 D42 -1.10249 0.00191 0.00000 0.18382 0.18345 -0.91905 D43 0.92575 0.00051 0.00000 0.16759 0.16764 1.09339 D44 -0.24587 -0.00042 0.00000 -0.12553 -0.12540 -0.37128 D45 1.79784 0.00071 0.00000 -0.11338 -0.11335 1.68448 D46 -2.47392 0.00085 0.00000 -0.11613 -0.11581 -2.58973 D47 -2.35546 0.00022 0.00000 -0.13245 -0.13216 -2.48762 D48 -0.31175 0.00135 0.00000 -0.12030 -0.12011 -0.43186 D49 1.69968 0.00150 0.00000 -0.12305 -0.12257 1.57711 D50 1.90946 -0.00066 0.00000 -0.16184 -0.16196 1.74750 D51 -2.33001 0.00048 0.00000 -0.14968 -0.14991 -2.47992 D52 -0.31858 0.00062 0.00000 -0.15244 -0.15237 -0.47096 D53 0.45030 -0.00039 0.00000 0.04393 0.04435 0.49465 D54 -2.74362 0.00108 0.00000 0.02799 0.02856 -2.71506 D55 -1.61076 -0.00230 0.00000 0.02925 0.02954 -1.58121 D56 1.47850 -0.00083 0.00000 0.01331 0.01376 1.49226 D57 2.66944 -0.00191 0.00000 0.02828 0.02824 2.69768 D58 -0.52448 -0.00044 0.00000 0.01234 0.01246 -0.51202 Item Value Threshold Converged? Maximum Force 0.020732 0.000450 NO RMS Force 0.002849 0.000300 NO Maximum Displacement 0.254522 0.001800 NO RMS Displacement 0.063475 0.001200 NO Predicted change in Energy=-3.421777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034902 -0.506493 6.584558 2 6 0 -0.357701 -0.679032 6.062814 3 6 0 -1.139228 0.250425 6.648375 4 6 0 -0.293154 1.016341 7.617739 5 8 0 1.039508 0.580639 7.479678 6 1 0 -0.601396 -1.430122 5.310250 7 1 0 -2.174552 0.526041 6.418265 8 8 0 -0.508838 1.860877 8.467885 9 8 0 2.099249 -1.061411 6.383799 10 6 0 -2.851131 1.483698 4.008213 11 6 0 -1.591525 0.933405 3.552557 12 6 0 -0.441694 1.584245 3.796964 13 6 0 -0.368321 2.802080 4.641441 14 6 0 -1.671780 3.194651 5.319887 15 6 0 -2.890086 2.644000 4.683124 16 1 0 -3.773202 0.978062 3.686832 17 1 0 -1.623821 0.019360 2.941894 18 1 0 0.517843 1.247481 3.374119 19 1 0 0.428408 2.626033 5.426467 20 1 0 -1.656517 2.778910 6.371975 21 1 0 -3.821407 3.202828 4.854551 22 1 0 -1.727425 4.307913 5.431642 23 1 0 -0.014047 3.648365 3.990278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497107 0.000000 3 C 2.303007 1.348168 0.000000 4 C 2.269410 2.301358 1.497375 0.000000 5 O 1.408232 2.355093 2.355205 1.408859 0.000000 6 H 2.270336 1.090815 2.214516 3.377085 3.382623 7 H 3.375556 2.208958 1.095815 2.284467 3.385226 8 O 3.396247 3.501192 2.510291 1.217583 2.238959 9 O 1.216993 2.507160 3.504090 3.400479 2.240610 10 C 5.069484 3.887927 3.379649 4.448634 5.291847 11 C 4.261978 3.228571 3.202362 4.268296 4.740153 12 C 3.784469 3.203678 3.224310 3.865605 4.094333 13 C 4.085510 3.760127 3.336618 3.471723 3.869414 14 C 4.756469 4.157423 3.273677 3.453371 4.341525 15 C 5.380203 4.399893 3.557656 4.243264 5.245939 16 H 5.806771 4.478493 4.029642 5.250165 6.140505 17 H 4.540301 3.439616 3.745161 4.962678 5.291487 18 H 3.694685 3.421566 3.802730 4.326598 4.191947 19 H 3.394367 3.456350 3.097427 2.813083 2.961883 20 H 4.252388 3.706732 2.595615 2.552907 3.650746 21 H 6.351042 5.340973 4.373623 4.986432 6.115199 22 H 5.669054 5.210004 4.276636 4.203641 5.073750 23 H 5.009334 4.810392 4.458420 4.490426 4.764119 6 7 8 9 10 6 H 0.000000 7 H 2.743919 0.000000 8 O 4.561787 2.959278 0.000000 9 O 2.929495 4.559229 4.436812 0.000000 10 C 3.904735 2.680152 5.051462 6.052046 0.000000 11 C 3.107427 2.952651 5.117896 5.061328 1.448120 12 C 3.376677 3.315692 4.679587 4.488609 2.420769 13 C 4.291057 3.405866 3.943004 4.904210 2.881572 14 C 4.747036 2.929282 3.611271 5.785036 2.457380 15 C 4.714855 2.829920 4.539607 6.443278 1.342878 16 H 4.300603 3.196988 5.856099 6.776339 1.099622 17 H 2.958964 3.556007 5.930510 5.184210 2.188062 18 H 3.488676 4.127504 5.232282 4.109745 3.436257 19 H 4.186454 3.488413 3.273243 4.159981 3.751233 20 H 4.467269 2.312124 2.559841 5.371591 2.948227 21 H 5.660421 3.510345 5.082335 7.454966 2.147820 22 H 5.848737 3.933942 4.085549 6.661808 3.356345 23 H 5.279994 4.506862 4.846534 5.690075 3.568634 11 12 13 14 15 11 C 0.000000 12 C 1.343666 0.000000 13 C 2.484722 1.483796 0.000000 14 C 2.871085 2.534920 1.520989 0.000000 15 C 2.427051 2.811225 2.527059 1.480862 0.000000 16 H 2.186261 3.387998 3.978887 3.463540 2.132567 17 H 1.099742 2.139494 3.494034 3.967320 3.394708 18 H 2.140075 1.101326 2.192754 3.517376 3.908675 19 H 3.233675 2.120774 1.132270 2.178412 3.400777 20 H 3.370346 3.087670 2.157483 1.131355 2.095736 21 H 3.437708 3.893683 3.482789 2.199432 1.099561 22 H 3.864807 3.426901 2.176951 1.120239 2.163484 23 H 3.170338 2.116800 1.125043 2.172969 3.124162 16 17 18 19 20 16 H 0.000000 17 H 2.468578 0.000000 18 H 4.310852 2.506358 0.000000 19 H 4.836907 4.144815 2.473971 0.000000 20 H 3.864376 4.402459 4.007525 2.294400 0.000000 21 H 2.513061 4.315334 4.984391 4.326744 2.677505 22 H 4.279892 4.959966 4.317508 2.734295 1.796414 23 H 4.621022 4.106112 2.535113 1.817572 3.020951 21 22 23 21 H 0.000000 22 H 2.437008 0.000000 23 H 3.929563 2.334138 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324158 -0.753622 -0.016906 2 6 0 -1.214974 -0.942745 -1.004466 3 6 0 -0.598039 0.244602 -1.169253 4 6 0 -1.326369 1.258511 -0.342418 5 8 0 -2.312202 0.588670 0.408801 6 1 0 -0.990968 -1.918074 -1.438552 7 1 0 0.334829 0.470230 -1.698081 8 8 0 -1.268168 2.468130 -0.216149 9 8 0 -3.161296 -1.483581 0.480519 10 6 0 2.659416 -0.625602 -0.937381 11 6 0 1.849822 -1.590313 -0.222579 12 6 0 1.296517 -1.265782 0.958087 13 6 0 1.359405 0.102290 1.529114 14 6 0 1.987554 1.149991 0.622936 15 6 0 2.864990 0.603723 -0.437559 16 1 0 3.184916 -0.971219 -1.839361 17 1 0 1.774482 -2.604630 -0.640810 18 1 0 0.765321 -2.007965 1.574458 19 1 0 0.302161 0.412714 1.789705 20 1 0 1.152610 1.692663 0.085962 21 1 0 3.636450 1.283908 -0.826446 22 1 0 2.511343 1.926349 1.237630 23 1 0 1.937218 0.043945 2.492675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2910078 0.5951437 0.5021614 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 447.4573464403 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008583 0.000938 -0.001368 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.857375716483E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9982 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 0.000501965 -0.001719847 -0.002036334 2 6 0.002199318 -0.002359759 0.000243798 3 6 -0.001069333 0.001323391 -0.001016623 4 6 -0.001332689 0.000181122 0.001689142 5 8 0.000385116 -0.001572118 0.003411745 6 1 0.000135644 0.000111220 0.000333913 7 1 0.000523761 -0.002371484 0.004315732 8 8 -0.000081784 0.001128508 -0.001771463 9 8 0.000070623 -0.000004083 0.000334352 10 6 -0.004934324 0.001584548 -0.007901767 11 6 0.000903764 0.000738857 0.000196102 12 6 0.000194728 -0.000828952 0.000824881 13 6 0.002605036 0.001196705 -0.002774723 14 6 0.004163152 -0.000120765 0.001873201 15 6 0.001247501 0.000338948 0.004719975 16 1 -0.000217271 -0.000078551 -0.002046042 17 1 -0.000311348 -0.000193755 0.000180852 18 1 -0.000271525 -0.000471817 -0.000020960 19 1 -0.003579883 0.002738838 -0.001702386 20 1 -0.000235639 0.001896878 0.000810637 21 1 -0.001081329 -0.002464649 0.002244003 22 1 -0.000424052 0.000513225 -0.002764852 23 1 0.000608571 0.000433542 0.000856819 ------------------------------------------------------------------- Cartesian Forces: Max 0.007901767 RMS 0.002002124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019862581 RMS 0.002609515 Search for a saddle point. Step number 15 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20005 0.00043 0.01223 0.01328 0.01954 Eigenvalues --- 0.02241 0.02441 0.02672 0.03210 0.03383 Eigenvalues --- 0.03710 0.04130 0.04482 0.04601 0.04799 Eigenvalues --- 0.05732 0.06444 0.06986 0.07267 0.07438 Eigenvalues --- 0.08253 0.08498 0.09968 0.11271 0.12056 Eigenvalues --- 0.12560 0.13783 0.14187 0.15135 0.15845 Eigenvalues --- 0.17836 0.19389 0.20691 0.22952 0.24703 Eigenvalues --- 0.26317 0.29254 0.31427 0.31851 0.32495 Eigenvalues --- 0.32834 0.33092 0.35648 0.36177 0.36349 Eigenvalues --- 0.36604 0.37445 0.38423 0.39318 0.41376 Eigenvalues --- 0.41831 0.43742 0.46712 0.48990 0.58605 Eigenvalues --- 0.68043 0.73862 0.77832 0.86130 1.18577 Eigenvalues --- 1.20098 2.22863 8.76538 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 -0.53772 -0.50487 -0.42475 0.21482 0.20896 A16 A15 D22 D23 A14 1 -0.18296 0.16312 0.15888 0.13090 -0.09258 RFO step: Lambda0=1.449301120D-06 Lambda=-3.37371634D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.05539032 RMS(Int)= 0.00635118 Iteration 2 RMS(Cart)= 0.01462563 RMS(Int)= 0.00049786 Iteration 3 RMS(Cart)= 0.00002506 RMS(Int)= 0.00049781 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82912 0.00002 0.00000 -0.00555 -0.00557 2.82356 R2 2.66117 0.00173 0.00000 0.00251 0.00248 2.66365 R3 2.29978 0.00001 0.00000 -0.00040 -0.00040 2.29938 R4 2.54767 0.00332 0.00000 0.00609 0.00611 2.55378 R5 2.06134 -0.00034 0.00000 -0.00188 -0.00188 2.05946 R6 2.82963 0.00013 0.00000 0.00373 0.00376 2.83339 R7 2.07079 0.00175 0.00000 -0.01360 -0.01360 2.05719 R8 2.66236 0.00140 0.00000 0.00083 0.00082 2.66318 R9 2.30090 -0.00044 0.00000 -0.00073 -0.00073 2.30017 R10 5.06475 0.00717 0.00000 0.26819 0.26819 5.33294 R11 2.73655 0.00035 0.00000 -0.00228 -0.00170 2.73485 R12 2.53767 0.00315 0.00000 0.00209 0.00264 2.54031 R13 2.07799 0.00082 0.00000 0.00034 0.00034 2.07832 R14 2.53916 0.00177 0.00000 -0.00032 -0.00029 2.53887 R15 2.07821 0.00007 0.00000 -0.00020 -0.00020 2.07801 R16 2.80397 0.00220 0.00000 -0.00248 -0.00301 2.80096 R17 2.08120 -0.00008 0.00000 0.00066 0.00066 2.08187 R18 2.87425 -0.00030 0.00000 0.00053 0.00000 2.87425 R19 2.13968 -0.00413 0.00000 -0.01139 -0.01139 2.12829 R20 2.12602 0.00002 0.00000 0.00077 0.00077 2.12679 R21 2.79842 0.00177 0.00000 0.00581 0.00578 2.80421 R22 2.13795 0.00005 0.00000 -0.00271 -0.00271 2.13524 R23 2.11695 0.00026 0.00000 0.00063 0.00063 2.11757 R24 2.07787 0.00001 0.00000 0.00069 0.00069 2.07856 A1 1.88971 -0.00050 0.00000 -0.00259 -0.00274 1.88697 A2 2.35108 0.00054 0.00000 0.00633 0.00636 2.35744 A3 2.04205 -0.00003 0.00000 -0.00341 -0.00338 2.03867 A4 1.88432 0.00056 0.00000 0.00525 0.00516 1.88947 A5 2.12657 -0.00032 0.00000 -0.00322 -0.00322 2.12335 A6 2.27163 -0.00020 0.00000 -0.00254 -0.00254 2.26909 A7 1.88207 -0.00062 0.00000 -0.00393 -0.00399 1.87808 A8 2.25221 0.00281 0.00000 0.01381 0.01381 2.26602 A9 2.14258 -0.00190 0.00000 -0.00860 -0.00861 2.13397 A10 1.88899 0.00027 0.00000 -0.00069 -0.00077 1.88822 A11 2.35563 -0.00065 0.00000 -0.00148 -0.00147 2.35417 A12 2.03811 0.00036 0.00000 0.00247 0.00249 2.04060 A13 1.87333 0.00041 0.00000 0.00458 0.00441 1.87774 A14 2.11438 0.01986 0.00000 -0.00876 -0.00876 2.10562 A15 1.49832 0.00303 0.00000 -0.04639 -0.04575 1.45257 A16 1.43450 0.00173 0.00000 -0.03782 -0.03726 1.39723 A17 1.88619 -0.00433 0.00000 0.07081 0.07051 1.95669 A18 2.10797 -0.00206 0.00000 0.00608 0.00492 2.11289 A19 2.05181 0.00121 0.00000 -0.00598 -0.00539 2.04641 A20 2.11750 0.00073 0.00000 0.00191 0.00229 2.11979 A21 2.09791 -0.00012 0.00000 -0.00952 -0.01048 2.08743 A22 2.05445 -0.00013 0.00000 0.00084 0.00118 2.05562 A23 2.12789 0.00017 0.00000 0.01042 0.01078 2.13867 A24 2.14527 0.00136 0.00000 0.00396 0.00200 2.14727 A25 2.12659 -0.00120 0.00000 -0.00741 -0.00646 2.12013 A26 2.01131 -0.00017 0.00000 0.00340 0.00435 2.01566 A27 2.00791 -0.00038 0.00000 -0.00308 -0.00574 2.00217 A28 1.87735 0.00237 0.00000 0.04499 0.04593 1.92328 A29 1.87922 -0.00001 0.00000 -0.01054 -0.00990 1.86932 A30 1.91123 -0.00245 0.00000 -0.04714 -0.04640 1.86482 A31 1.91122 0.00094 0.00000 0.01058 0.01146 1.92267 A32 1.87199 -0.00042 0.00000 0.00696 0.00650 1.87849 A33 2.00123 -0.00108 0.00000 -0.02342 -0.02523 1.97599 A34 1.88430 0.00087 0.00000 0.01202 0.01238 1.89668 A35 1.92150 0.00007 0.00000 0.00282 0.00337 1.92487 A36 1.84868 0.00100 0.00000 0.00840 0.00884 1.85753 A37 1.95148 -0.00067 0.00000 0.00081 0.00146 1.95294 A38 1.84739 0.00000 0.00000 0.00218 0.00190 1.84929 A39 2.11009 0.00271 0.00000 0.00439 0.00350 2.11359 A40 2.14368 -0.00251 0.00000 -0.00961 -0.00925 2.13443 A41 2.02729 -0.00008 0.00000 0.00385 0.00417 2.03146 D1 -0.02035 0.00024 0.00000 0.02723 0.02720 0.00685 D2 3.08567 0.00121 0.00000 0.01359 0.01359 3.09926 D3 -3.13150 -0.00069 0.00000 0.01323 0.01319 -3.11831 D4 -0.02548 0.00027 0.00000 -0.00040 -0.00042 -0.02590 D5 0.08065 -0.00080 0.00000 -0.03174 -0.03174 0.04891 D6 -3.08522 -0.00004 0.00000 -0.02039 -0.02046 -3.10568 D7 -0.04523 0.00039 0.00000 -0.01110 -0.01112 -0.05635 D8 2.97650 0.00286 0.00000 0.00009 0.00016 2.97667 D9 3.13590 -0.00069 0.00000 0.00405 0.00400 3.13990 D10 -0.12555 0.00179 0.00000 0.01524 0.01528 -0.11027 D11 0.09671 -0.00091 0.00000 -0.00859 -0.00859 0.08812 D12 -3.01025 -0.00016 0.00000 -0.02013 -0.02015 -3.03039 D13 -2.93422 -0.00358 0.00000 -0.02077 -0.02068 -2.95490 D14 0.24201 -0.00283 0.00000 -0.03231 -0.03224 0.20977 D15 -1.06224 -0.00270 0.00000 -0.00217 -0.00219 -1.06444 D16 1.94357 0.00025 0.00000 0.01110 0.01112 1.95470 D17 -0.10758 0.00097 0.00000 0.02506 0.02508 -0.08251 D18 3.00656 0.00035 0.00000 0.03413 0.03419 3.04075 D19 0.30641 -0.00410 0.00000 -0.01004 -0.00892 0.29750 D20 -1.82042 -0.00106 0.00000 -0.03230 -0.03322 -1.85364 D21 2.36002 -0.00220 0.00000 -0.02537 -0.02558 2.33444 D22 -1.37218 -0.00516 0.00000 0.02085 0.02095 -1.35122 D23 1.85010 -0.00400 0.00000 -0.00348 -0.00319 1.84691 D24 -0.00459 -0.00081 0.00000 -0.05390 -0.05396 -0.05855 D25 -3.06550 0.00034 0.00000 -0.07823 -0.07811 3.13958 D26 3.02195 -0.00197 0.00000 -0.03437 -0.03461 2.98734 D27 -0.03896 -0.00081 0.00000 -0.05870 -0.05875 -0.09771 D28 1.09194 0.00713 0.00000 -0.02827 -0.02837 1.06357 D29 -1.97689 0.00505 0.00000 -0.00517 -0.00537 -1.98226 D30 -0.31131 0.00194 0.00000 0.05203 0.05201 -0.25930 D31 2.90305 -0.00014 0.00000 0.07514 0.07501 2.97806 D32 2.94971 0.00312 0.00000 0.03226 0.03233 2.98204 D33 -0.11912 0.00104 0.00000 0.05537 0.05533 -0.06379 D34 0.10789 -0.00166 0.00000 -0.04591 -0.04570 0.06219 D35 -3.02784 0.00021 0.00000 -0.03452 -0.03432 -3.06216 D36 -3.11787 -0.00288 0.00000 -0.02104 -0.02087 -3.13874 D37 0.02959 -0.00101 0.00000 -0.00965 -0.00949 0.02010 D38 0.09338 0.00247 0.00000 0.13466 0.13497 0.22835 D39 2.22805 0.00083 0.00000 0.10561 0.10540 2.33346 D40 -2.04269 0.00152 0.00000 0.13102 0.13146 -1.91124 D41 -3.05372 0.00071 0.00000 0.12393 0.12419 -2.92954 D42 -0.91905 -0.00093 0.00000 0.09488 0.09462 -0.82443 D43 1.09339 -0.00023 0.00000 0.12029 0.12067 1.21406 D44 -0.37128 -0.00051 0.00000 -0.12370 -0.12320 -0.49447 D45 1.68448 0.00069 0.00000 -0.11910 -0.11912 1.56537 D46 -2.58973 0.00121 0.00000 -0.10834 -0.10804 -2.69777 D47 -2.48762 -0.00147 0.00000 -0.14441 -0.14389 -2.63151 D48 -0.43186 -0.00027 0.00000 -0.13981 -0.13981 -0.57167 D49 1.57711 0.00025 0.00000 -0.12904 -0.12873 1.44838 D50 1.74750 -0.00008 0.00000 -0.13156 -0.13145 1.61605 D51 -2.47992 0.00112 0.00000 -0.12696 -0.12738 -2.60730 D52 -0.47096 0.00164 0.00000 -0.11619 -0.11630 -0.58725 D53 0.49465 -0.00093 0.00000 0.03751 0.03722 0.53187 D54 -2.71506 0.00091 0.00000 0.01533 0.01498 -2.70008 D55 -1.58121 -0.00207 0.00000 0.03042 0.03059 -1.55062 D56 1.49226 -0.00023 0.00000 0.00824 0.00835 1.50062 D57 2.69768 -0.00231 0.00000 0.02261 0.02248 2.72016 D58 -0.51202 -0.00048 0.00000 0.00043 0.00024 -0.51179 Item Value Threshold Converged? Maximum Force 0.019863 0.000450 NO RMS Force 0.002610 0.000300 NO Maximum Displacement 0.262311 0.001800 NO RMS Displacement 0.060240 0.001200 NO Predicted change in Energy=-2.179285D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.055114 -0.543314 6.598599 2 6 0 -0.343705 -0.704418 6.098728 3 6 0 -1.113047 0.241772 6.681072 4 6 0 -0.248504 1.000575 7.642778 5 8 0 1.074297 0.533545 7.507896 6 1 0 -0.600937 -1.453632 5.350254 7 1 0 -2.140937 0.531726 6.470223 8 8 0 -0.445182 1.865604 8.476208 9 8 0 2.115224 -1.101861 6.387058 10 6 0 -2.861226 1.532737 3.931870 11 6 0 -1.601168 0.943913 3.531894 12 6 0 -0.451542 1.575451 3.822658 13 6 0 -0.395545 2.829049 4.611507 14 6 0 -1.686975 3.185538 5.331598 15 6 0 -2.899128 2.669190 4.648883 16 1 0 -3.779831 1.065418 3.548023 17 1 0 -1.633074 0.012608 2.948073 18 1 0 0.519661 1.193866 3.469320 19 1 0 0.407698 2.758118 5.397761 20 1 0 -1.671779 2.711964 6.357372 21 1 0 -3.835482 3.215300 4.835550 22 1 0 -1.743375 4.291387 5.503646 23 1 0 -0.106471 3.653760 3.902337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494162 0.000000 3 C 2.307397 1.351402 0.000000 4 C 2.274494 2.302206 1.499364 0.000000 5 O 1.409544 2.351390 2.356532 1.409295 0.000000 6 H 2.264851 1.089818 2.215339 3.376834 3.377973 7 H 3.374453 2.212714 1.088618 2.275084 3.378535 8 O 3.402821 3.502532 2.511054 1.217196 2.240720 9 O 1.216782 2.507474 3.509063 3.403568 2.239276 10 C 5.172925 4.004754 3.504403 4.569502 5.410609 11 C 4.321152 3.299522 3.263217 4.328079 4.809897 12 C 3.803291 3.223341 3.222859 3.868465 4.122467 13 C 4.174420 3.834046 3.389973 3.543098 3.977291 14 C 4.798821 4.186242 3.288805 3.490676 4.403858 15 C 5.455053 4.473642 3.634864 4.332838 5.340697 16 H 5.938916 4.630916 4.195966 5.407540 6.286974 17 H 4.567465 3.478968 3.776006 4.993332 5.328528 18 H 3.618963 3.355990 3.726604 4.247963 4.129618 19 H 3.572200 3.611802 3.208045 2.925689 3.137794 20 H 4.253348 3.674553 2.553196 2.570375 3.689193 21 H 6.415095 5.399289 4.433901 5.064775 6.199933 22 H 5.692521 5.222190 4.264156 4.199996 5.106630 23 H 5.121966 4.886116 4.514004 4.588078 4.912231 6 7 8 9 10 6 H 0.000000 7 H 2.750923 0.000000 8 O 4.562147 2.945980 0.000000 9 O 2.928522 4.559652 4.441405 0.000000 10 C 4.004887 2.822070 5.157430 6.142810 0.000000 11 C 3.170980 3.015795 5.160626 5.113582 1.447218 12 C 3.395764 3.309534 4.662592 4.509150 2.412536 13 C 4.350781 3.432042 3.983291 4.990852 2.867388 14 C 4.764633 2.923229 3.629443 5.826878 2.463707 15 C 4.771925 2.908760 4.616928 6.510438 1.344273 16 H 4.438357 3.392647 6.003932 6.892670 1.099801 17 H 2.997605 3.596241 5.950207 5.207532 2.187923 18 H 3.435535 4.064804 5.143062 4.040963 3.429167 19 H 4.331102 3.550005 3.316749 4.335181 3.786325 20 H 4.417372 2.232998 2.590431 5.374712 2.947613 21 H 5.703168 3.570043 5.154630 7.513718 2.144022 22 H 5.859517 3.902227 4.050414 6.690017 3.366039 23 H 5.331643 4.525504 4.922655 5.807383 3.476821 11 12 13 14 15 11 C 0.000000 12 C 1.343512 0.000000 13 C 2.484518 1.482203 0.000000 14 C 2.875966 2.528948 1.520989 0.000000 15 C 2.430832 2.805279 2.508960 1.483923 0.000000 16 H 2.182108 3.378324 3.961665 3.472189 2.135326 17 H 1.099634 2.145553 3.497261 3.968826 3.398982 18 H 2.136424 1.101676 2.194543 3.507718 3.905902 19 H 3.287604 2.148940 1.126244 2.138860 3.391729 20 H 3.333814 3.034043 2.165763 1.129919 2.104080 21 H 3.442510 3.894369 3.468797 2.205228 1.099927 22 H 3.887622 3.445411 2.179676 1.120572 2.167465 23 H 3.116828 2.108267 1.125448 2.181746 3.053792 16 17 18 19 20 16 H 0.000000 17 H 2.465140 0.000000 18 H 4.302131 2.510247 0.000000 19 H 4.880795 4.207558 2.485620 0.000000 20 H 3.879103 4.348717 3.930379 2.290678 0.000000 21 H 2.506555 4.320927 4.991999 4.304610 2.692750 22 H 4.287014 4.985085 4.342171 2.643717 1.796817 23 H 4.507619 4.061911 2.574999 1.817371 3.060126 21 22 23 21 H 0.000000 22 H 2.445654 0.000000 23 H 3.868935 2.377018 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351961 -0.770385 -0.009572 2 6 0 -1.249733 -0.948642 -1.002466 3 6 0 -0.633136 0.242314 -1.168952 4 6 0 -1.370689 1.254097 -0.344086 5 8 0 -2.363472 0.579869 0.394772 6 1 0 -1.018602 -1.923355 -1.431671 7 1 0 0.288221 0.482811 -1.696544 8 8 0 -1.306158 2.461758 -0.206401 9 8 0 -3.178482 -1.503126 0.500831 10 6 0 2.742994 -0.656957 -0.897110 11 6 0 1.885714 -1.593362 -0.202375 12 6 0 1.299777 -1.227636 0.949990 13 6 0 1.424193 0.133584 1.523164 14 6 0 1.996499 1.173985 0.572670 15 6 0 2.910935 0.597422 -0.443898 16 1 0 3.319231 -1.040334 -1.751823 17 1 0 1.785823 -2.605017 -0.621626 18 1 0 0.701669 -1.938521 1.542105 19 1 0 0.415050 0.511110 1.851082 20 1 0 1.145092 1.650654 0.002925 21 1 0 3.667405 1.277240 -0.862754 22 1 0 2.482563 2.002195 1.150158 23 1 0 2.070883 0.048698 2.440345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2971590 0.5791794 0.4890841 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 445.7934232303 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005749 -0.001392 -0.002284 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.873824809138E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9981 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 -0.000183994 -0.000812954 0.002045792 2 6 -0.001654629 0.001437234 -0.000881435 3 6 0.006971687 -0.002326778 0.000205479 4 6 -0.000291485 -0.001214758 -0.000508159 5 8 0.000267364 -0.000389965 0.002951365 6 1 -0.000399189 -0.000626340 0.000009880 7 1 -0.003742467 -0.002180248 0.002710624 8 8 0.000003276 0.000957521 -0.001128731 9 8 0.000103563 -0.000149081 -0.000332567 10 6 -0.005710698 0.003379053 -0.006050766 11 6 0.000607287 0.001760889 0.001258655 12 6 0.003408432 -0.003129500 0.000640052 13 6 0.000249274 0.004087050 0.000936080 14 6 -0.000464770 -0.000644284 -0.003660209 15 6 -0.000362840 -0.001761585 0.006072107 16 1 -0.000456450 0.000178361 -0.001287171 17 1 0.000337299 0.000269719 0.000046278 18 1 -0.000112831 0.000277424 -0.000169375 19 1 0.001708082 -0.000600777 -0.003071607 20 1 0.000200951 0.001715444 0.000697989 21 1 -0.000329898 -0.001338563 0.000985255 22 1 -0.000260201 0.000156404 -0.002810019 23 1 0.000112237 0.000955734 0.001340484 ------------------------------------------------------------------- Cartesian Forces: Max 0.006971687 RMS 0.002138432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018615592 RMS 0.002507465 Search for a saddle point. Step number 16 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19978 -0.00002 0.01286 0.01335 0.01953 Eigenvalues --- 0.02240 0.02449 0.02696 0.03206 0.03390 Eigenvalues --- 0.03704 0.04145 0.04484 0.04625 0.04804 Eigenvalues --- 0.05743 0.06461 0.06992 0.07364 0.07448 Eigenvalues --- 0.08246 0.08513 0.09965 0.11255 0.12047 Eigenvalues --- 0.12545 0.13792 0.14122 0.15025 0.15834 Eigenvalues --- 0.17763 0.19166 0.20242 0.22700 0.24673 Eigenvalues --- 0.26282 0.29260 0.31425 0.31810 0.32479 Eigenvalues --- 0.32782 0.33075 0.35596 0.36165 0.36272 Eigenvalues --- 0.36576 0.37442 0.38423 0.39111 0.41310 Eigenvalues --- 0.41807 0.43686 0.46580 0.48960 0.58583 Eigenvalues --- 0.67670 0.73738 0.77816 0.86012 1.18577 Eigenvalues --- 1.20097 2.21891 8.75284 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 -0.53929 -0.50916 -0.41855 0.21466 0.20867 A16 A15 D22 D23 A14 1 -0.18491 0.16443 0.15659 0.12898 -0.09249 RFO step: Lambda0=5.941223578D-08 Lambda=-3.16273212D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.05944885 RMS(Int)= 0.00638602 Iteration 2 RMS(Cart)= 0.01444791 RMS(Int)= 0.00059621 Iteration 3 RMS(Cart)= 0.00002513 RMS(Int)= 0.00059616 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82356 0.00127 0.00000 0.00552 0.00552 2.82908 R2 2.66365 0.00072 0.00000 -0.00209 -0.00208 2.66157 R3 2.29938 0.00022 0.00000 0.00039 0.00039 2.29978 R4 2.55378 -0.00165 0.00000 -0.00696 -0.00696 2.54682 R5 2.05946 0.00052 0.00000 0.00164 0.00164 2.06110 R6 2.83339 -0.00050 0.00000 -0.00318 -0.00318 2.83020 R7 2.05719 0.00584 0.00000 0.01276 0.01276 2.06995 R8 2.66318 -0.00032 0.00000 -0.00125 -0.00125 2.66193 R9 2.30017 -0.00009 0.00000 0.00054 0.00054 2.30070 R10 5.33294 0.00672 0.00000 0.26710 0.26710 5.60004 R11 2.73485 0.00247 0.00000 0.00404 0.00443 2.73928 R12 2.54031 0.00046 0.00000 -0.00158 -0.00100 2.53931 R13 2.07832 0.00075 0.00000 0.00077 0.00077 2.07909 R14 2.53887 0.00262 0.00000 0.00029 0.00016 2.53903 R15 2.07801 -0.00026 0.00000 0.00000 0.00000 2.07801 R16 2.80096 0.00194 0.00000 0.00608 0.00556 2.80652 R17 2.08187 -0.00014 0.00000 -0.00368 -0.00368 2.07819 R18 2.87425 0.00137 0.00000 -0.00429 -0.00481 2.86944 R19 2.12829 -0.00089 0.00000 0.00342 0.00342 2.13171 R20 2.12679 -0.00012 0.00000 0.00133 0.00133 2.12812 R21 2.80421 -0.00014 0.00000 -0.00249 -0.00223 2.80198 R22 2.13524 -0.00008 0.00000 -0.00191 -0.00191 2.13333 R23 2.11757 -0.00026 0.00000 0.00040 0.00040 2.11798 R24 2.07856 -0.00022 0.00000 -0.00138 -0.00138 2.07718 A1 1.88697 0.00050 0.00000 0.00320 0.00318 1.89015 A2 2.35744 -0.00055 0.00000 -0.00642 -0.00642 2.35102 A3 2.03867 0.00005 0.00000 0.00314 0.00314 2.04181 A4 1.88947 -0.00051 0.00000 -0.00448 -0.00459 1.88488 A5 2.12335 0.00053 0.00000 0.00459 0.00453 2.12788 A6 2.26909 0.00006 0.00000 0.00096 0.00090 2.26999 A7 1.87808 0.00041 0.00000 0.00440 0.00434 1.88243 A8 2.26602 0.00124 0.00000 -0.00614 -0.00613 2.25989 A9 2.13397 -0.00142 0.00000 0.00078 0.00078 2.13476 A10 1.88822 0.00104 0.00000 0.00207 0.00202 1.89024 A11 2.35417 -0.00081 0.00000 -0.00162 -0.00161 2.35255 A12 2.04060 -0.00025 0.00000 -0.00027 -0.00027 2.04033 A13 1.87774 -0.00134 0.00000 -0.00368 -0.00372 1.87402 A14 2.10562 0.01862 0.00000 -0.00796 -0.00796 2.09766 A15 1.45257 0.00255 0.00000 -0.04337 -0.04295 1.40961 A16 1.39723 0.00238 0.00000 -0.03799 -0.03743 1.35980 A17 1.95669 -0.00456 0.00000 0.06752 0.06723 2.02392 A18 2.11289 -0.00205 0.00000 -0.00071 -0.00200 2.11089 A19 2.04641 0.00172 0.00000 0.00141 0.00203 2.04844 A20 2.11979 0.00020 0.00000 0.00100 0.00147 2.12127 A21 2.08743 0.00162 0.00000 0.01641 0.01511 2.10254 A22 2.05562 -0.00039 0.00000 0.00858 0.00921 2.06483 A23 2.13867 -0.00131 0.00000 -0.02455 -0.02390 2.11477 A24 2.14727 -0.00069 0.00000 -0.02591 -0.02858 2.11870 A25 2.12013 0.00042 0.00000 0.02111 0.02169 2.14182 A26 2.01566 0.00024 0.00000 0.00396 0.00454 2.02020 A27 2.00217 -0.00145 0.00000 -0.01023 -0.01346 1.98871 A28 1.92328 -0.00100 0.00000 -0.02663 -0.02594 1.89734 A29 1.86932 0.00103 0.00000 0.00647 0.00759 1.87691 A30 1.86482 0.00281 0.00000 0.05471 0.05608 1.92091 A31 1.92267 -0.00034 0.00000 -0.01600 -0.01553 1.90714 A32 1.87849 -0.00111 0.00000 -0.00944 -0.00984 1.86865 A33 1.97599 0.00180 0.00000 -0.00228 -0.00453 1.97146 A34 1.89668 0.00012 0.00000 -0.00317 -0.00302 1.89366 A35 1.92487 -0.00127 0.00000 -0.00788 -0.00691 1.91796 A36 1.85753 -0.00005 0.00000 0.01967 0.02065 1.87818 A37 1.95294 -0.00108 0.00000 -0.00907 -0.00875 1.94419 A38 1.84929 0.00049 0.00000 0.00443 0.00416 1.85345 A39 2.11359 0.00110 0.00000 -0.00950 -0.00996 2.10364 A40 2.13443 -0.00115 0.00000 0.01415 0.01427 2.14870 A41 2.03146 0.00024 0.00000 -0.00252 -0.00246 2.02900 D1 0.00685 -0.00068 0.00000 -0.01763 -0.01762 -0.01077 D2 3.09926 0.00093 0.00000 0.00273 0.00275 3.10201 D3 -3.11831 -0.00070 0.00000 -0.01087 -0.01088 -3.12919 D4 -0.02590 0.00091 0.00000 0.00949 0.00949 -0.01641 D5 0.04891 -0.00010 0.00000 0.00475 0.00477 0.05368 D6 -3.10568 -0.00009 0.00000 -0.00070 -0.00071 -3.10639 D7 -0.05635 0.00110 0.00000 0.02208 0.02205 -0.03430 D8 2.97667 0.00341 0.00000 0.01215 0.01213 2.98880 D9 3.13990 -0.00071 0.00000 -0.00067 -0.00066 3.13925 D10 -0.11027 0.00159 0.00000 -0.01059 -0.01058 -0.12084 D11 0.08812 -0.00109 0.00000 -0.01936 -0.01941 0.06870 D12 -3.03039 -0.00008 0.00000 -0.02976 -0.02979 -3.06019 D13 -2.95490 -0.00337 0.00000 -0.00980 -0.00981 -2.96471 D14 0.20977 -0.00236 0.00000 -0.02020 -0.02019 0.18958 D15 -1.06444 -0.00242 0.00000 -0.00428 -0.00428 -1.06872 D16 1.95470 0.00031 0.00000 -0.01537 -0.01537 1.93933 D17 -0.08251 0.00074 0.00000 0.00843 0.00840 -0.07411 D18 3.04075 -0.00008 0.00000 0.01666 0.01663 3.05738 D19 0.29750 -0.00434 0.00000 -0.01240 -0.01146 0.28604 D20 -1.85364 -0.00085 0.00000 -0.03389 -0.03471 -1.88835 D21 2.33444 -0.00179 0.00000 -0.02319 -0.02330 2.31114 D22 -1.35122 -0.00560 0.00000 0.04244 0.04283 -1.30839 D23 1.84691 -0.00410 0.00000 0.03474 0.03482 1.88173 D24 -0.05855 -0.00044 0.00000 -0.03173 -0.03116 -0.08971 D25 3.13958 0.00106 0.00000 -0.03943 -0.03917 3.10041 D26 2.98734 -0.00188 0.00000 -0.01180 -0.01157 2.97577 D27 -0.09771 -0.00038 0.00000 -0.01950 -0.01959 -0.11730 D28 1.06357 0.00706 0.00000 -0.01359 -0.01333 1.05024 D29 -1.98226 0.00467 0.00000 -0.04093 -0.04123 -2.02348 D30 -0.25930 0.00170 0.00000 0.06411 0.06424 -0.19506 D31 2.97806 -0.00069 0.00000 0.03677 0.03635 3.01440 D32 2.98204 0.00312 0.00000 0.04333 0.04381 3.02585 D33 -0.06379 0.00073 0.00000 0.01598 0.01592 -0.04787 D34 0.06219 -0.00120 0.00000 -0.08569 -0.08566 -0.02347 D35 -3.06216 0.00092 0.00000 -0.02411 -0.02418 -3.08633 D36 -3.13874 -0.00274 0.00000 -0.07640 -0.07625 3.06820 D37 0.02010 -0.00062 0.00000 -0.01483 -0.01477 0.00533 D38 0.22835 0.00108 0.00000 0.15924 0.15833 0.38668 D39 2.33346 0.00297 0.00000 0.20341 0.20235 2.53581 D40 -1.91124 0.00170 0.00000 0.18171 0.18135 -1.72989 D41 -2.92954 -0.00092 0.00000 0.10124 0.10109 -2.82845 D42 -0.82443 0.00097 0.00000 0.14541 0.14512 -0.67931 D43 1.21406 -0.00030 0.00000 0.12371 0.12412 1.33818 D44 -0.49447 -0.00014 0.00000 -0.12319 -0.12365 -0.61813 D45 1.56537 0.00098 0.00000 -0.10214 -0.10267 1.46270 D46 -2.69777 0.00093 0.00000 -0.10300 -0.10320 -2.80097 D47 -2.63151 0.00001 0.00000 -0.12283 -0.12287 -2.75438 D48 -0.57167 0.00113 0.00000 -0.10178 -0.10188 -0.67355 D49 1.44838 0.00108 0.00000 -0.10264 -0.10241 1.34597 D50 1.61605 -0.00007 0.00000 -0.13403 -0.13450 1.48155 D51 -2.60730 0.00105 0.00000 -0.11299 -0.11351 -2.72081 D52 -0.58725 0.00100 0.00000 -0.11385 -0.11404 -0.70129 D53 0.53187 -0.00073 0.00000 0.01684 0.01613 0.54800 D54 -2.70008 0.00145 0.00000 0.04356 0.04311 -2.65697 D55 -1.55062 -0.00189 0.00000 0.00914 0.00887 -1.54175 D56 1.50062 0.00029 0.00000 0.03585 0.03584 1.53646 D57 2.72016 -0.00189 0.00000 -0.00296 -0.00361 2.71655 D58 -0.51179 0.00029 0.00000 0.02375 0.02336 -0.48842 Item Value Threshold Converged? Maximum Force 0.018616 0.000450 NO RMS Force 0.002507 0.000300 NO Maximum Displacement 0.255500 0.001800 NO RMS Displacement 0.064420 0.001200 NO Predicted change in Energy=-2.064289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070947 -0.587815 6.625372 2 6 0 -0.336061 -0.727099 6.133243 3 6 0 -1.080549 0.227955 6.724811 4 6 0 -0.191890 0.990160 7.658820 5 8 0 1.121015 0.499039 7.519772 6 1 0 -0.617665 -1.481566 5.397661 7 1 0 -2.115056 0.527807 6.525514 8 8 0 -0.363449 1.881994 8.469657 9 8 0 2.115992 -1.172049 6.407164 10 6 0 -2.874499 1.580307 3.861436 11 6 0 -1.604510 0.971813 3.517781 12 6 0 -0.449424 1.559558 3.872154 13 6 0 -0.431426 2.856372 4.595758 14 6 0 -1.719427 3.165852 5.338013 15 6 0 -2.927417 2.684268 4.625712 16 1 0 -3.780805 1.146937 3.412818 17 1 0 -1.613421 0.047054 2.922851 18 1 0 0.533836 1.157688 3.587360 19 1 0 0.438801 2.858179 5.313536 20 1 0 -1.686856 2.650763 6.342035 21 1 0 -3.856422 3.241309 4.812487 22 1 0 -1.781705 4.264245 5.552060 23 1 0 -0.235923 3.665527 3.837292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497085 0.000000 3 C 2.303107 1.347718 0.000000 4 C 2.269973 2.301554 1.497680 0.000000 5 O 1.408442 2.355620 2.356338 1.408635 0.000000 6 H 2.271007 1.090688 2.213153 3.376915 3.383660 7 H 3.377158 2.212123 1.095370 2.279632 3.385488 8 O 3.399829 3.502421 2.508898 1.217480 2.240196 9 O 1.216989 2.507105 3.504109 3.401193 2.240627 10 C 5.282673 4.114474 3.639509 4.686660 5.524191 11 C 4.387213 3.366884 3.333602 4.375390 4.864970 12 C 3.808274 3.217790 3.210785 3.837887 4.110486 13 C 4.270701 3.900541 3.444242 3.594784 4.064105 14 C 4.851134 4.207274 3.310983 3.528902 4.465431 15 C 5.540044 4.541498 3.721641 4.421861 5.435127 16 H 6.072015 4.772733 4.370950 5.561782 6.427649 17 H 4.617094 3.540844 3.843380 5.033845 5.367784 18 H 3.544685 3.284914 3.648868 4.139025 4.030194 19 H 3.741043 3.758530 3.349358 3.063923 3.301278 20 H 4.263114 3.643925 2.526682 2.593539 3.728420 21 H 6.498285 5.466772 4.521367 5.157332 6.294785 22 H 5.729931 5.228879 4.261291 4.205422 5.145332 23 H 5.250926 4.957477 4.568157 4.665147 5.042676 6 7 8 9 10 6 H 0.000000 7 H 2.748056 0.000000 8 O 4.562381 2.946463 0.000000 9 O 2.930491 4.561281 4.441698 0.000000 10 C 4.102237 2.963414 5.256623 6.241890 0.000000 11 C 3.244515 3.082898 5.185532 5.175598 1.449564 12 C 3.406451 3.298358 4.609598 4.524303 2.425187 13 C 4.415363 3.461327 3.995138 5.098893 2.852398 14 C 4.776602 2.919925 3.646116 5.888201 2.455284 15 C 4.825457 2.986554 4.689722 6.593992 1.343744 16 H 4.566627 3.584260 6.147378 7.008282 1.100208 17 H 3.074555 3.669052 5.974654 5.247397 2.195933 18 H 3.401294 4.005762 5.016629 3.985247 3.445355 19 H 4.467279 3.663566 3.399654 4.500192 3.836601 20 H 4.371630 2.173468 2.620914 5.392568 2.951227 21 H 5.756520 3.651015 5.236744 7.595423 2.151185 22 H 5.864568 3.875526 4.024791 6.743629 3.354986 23 H 5.391942 4.539049 4.965487 5.961366 3.363155 11 12 13 14 15 11 C 0.000000 12 C 1.343594 0.000000 13 C 2.467736 1.485144 0.000000 14 C 2.853113 2.518299 1.518443 0.000000 15 C 2.431069 2.823698 2.502097 1.482745 0.000000 16 H 2.185852 3.388118 3.942062 3.468670 2.136064 17 H 1.099636 2.131603 3.476779 3.946029 3.403119 18 H 2.147536 1.099730 2.198663 3.489226 3.922867 19 H 3.310322 2.133763 1.128053 2.180186 3.440170 20 H 3.286649 2.970232 2.160524 1.128910 2.117989 21 H 3.449346 3.914096 3.453368 2.201958 1.099195 22 H 3.874247 3.451433 2.172527 1.120786 2.160348 23 H 3.038291 2.117051 1.126154 2.168554 2.971299 16 17 18 19 20 16 H 0.000000 17 H 2.479388 0.000000 18 H 4.318183 2.507148 0.000000 19 H 4.934182 4.222489 2.424950 0.000000 20 H 3.902105 4.298315 3.840440 2.370496 0.000000 21 H 2.520155 4.336478 5.011664 4.341288 2.719426 22 H 4.276723 4.972500 4.344245 2.639045 1.798994 23 H 4.369172 3.978323 2.635194 1.812832 3.067359 21 22 23 21 H 0.000000 22 H 2.428542 0.000000 23 H 3.773458 2.385023 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389925 -0.771650 -0.009063 2 6 0 -1.279305 -0.955829 -0.995909 3 6 0 -0.676331 0.236616 -1.171516 4 6 0 -1.405914 1.246880 -0.340781 5 8 0 -2.402100 0.577138 0.396316 6 1 0 -1.047022 -1.930209 -1.427451 7 1 0 0.246681 0.477786 -1.709775 8 8 0 -1.326558 2.452484 -0.190851 9 8 0 -3.216693 -1.507760 0.496565 10 6 0 2.824871 -0.703881 -0.850461 11 6 0 1.917345 -1.592928 -0.152442 12 6 0 1.272675 -1.179016 0.951335 13 6 0 1.486860 0.181056 1.508096 14 6 0 2.020867 1.182754 0.499579 15 6 0 2.963109 0.578231 -0.472669 16 1 0 3.445080 -1.138812 -1.648355 17 1 0 1.808595 -2.622679 -0.522558 18 1 0 0.615862 -1.837502 1.538190 19 1 0 0.514179 0.551211 1.943274 20 1 0 1.150303 1.602230 -0.084028 21 1 0 3.721248 1.251079 -0.897795 22 1 0 2.486184 2.050987 1.034194 23 1 0 2.216202 0.087606 2.361062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3119766 0.5633884 0.4768324 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 444.3439839506 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007946 -0.000938 0.000035 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.885202889334E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9981 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 0.000234483 -0.001967101 -0.001068008 2 6 0.001750913 -0.002444198 -0.000094586 3 6 -0.001035879 0.002210662 -0.001189188 4 6 -0.001130106 0.000856582 0.001121587 5 8 0.000127428 -0.001167843 0.002695029 6 1 0.000327205 -0.000028767 0.000218856 7 1 0.000571656 -0.003248300 0.004121963 8 8 0.000025893 0.000357627 -0.001140113 9 8 0.000014219 0.000066385 0.000210627 10 6 -0.003701866 0.002006364 -0.006324637 11 6 0.001386295 -0.001697165 -0.000277626 12 6 -0.001809191 0.004121368 -0.002146734 13 6 0.005517321 0.001182301 0.000272912 14 6 0.003752707 0.001601349 0.000594977 15 6 0.000744717 -0.002076146 0.004087375 16 1 0.000162122 -0.000083770 -0.000865245 17 1 -0.001784115 -0.000862904 0.000822388 18 1 -0.000422843 -0.001011223 -0.000354237 19 1 -0.003475703 0.001858334 -0.000413233 20 1 -0.000816512 0.001709924 0.000756068 21 1 -0.000954232 -0.002039313 0.000495353 22 1 -0.000131493 0.000508367 -0.001917281 23 1 0.000646984 0.000147466 0.000393753 ------------------------------------------------------------------- Cartesian Forces: Max 0.006324637 RMS 0.001931082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017827493 RMS 0.002442938 Search for a saddle point. Step number 17 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19947 -0.00071 0.01326 0.01481 0.01954 Eigenvalues --- 0.02253 0.02451 0.02786 0.03211 0.03390 Eigenvalues --- 0.03707 0.04157 0.04500 0.04632 0.04809 Eigenvalues --- 0.05745 0.06472 0.06985 0.07378 0.07543 Eigenvalues --- 0.08247 0.08527 0.09956 0.11255 0.11975 Eigenvalues --- 0.12520 0.13798 0.14030 0.14983 0.15805 Eigenvalues --- 0.17657 0.19029 0.19680 0.22471 0.24613 Eigenvalues --- 0.26229 0.29249 0.31424 0.31750 0.32453 Eigenvalues --- 0.32727 0.33069 0.35548 0.36119 0.36192 Eigenvalues --- 0.36554 0.37436 0.38402 0.38909 0.41250 Eigenvalues --- 0.41808 0.43615 0.46383 0.48916 0.58537 Eigenvalues --- 0.67325 0.73578 0.77801 0.85873 1.18576 Eigenvalues --- 1.20097 2.20747 8.73902 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 0.54087 0.51275 0.41184 -0.21458 -0.20851 A16 A15 D22 D23 A14 1 0.18598 -0.16570 -0.15459 -0.12671 0.09223 RFO step: Lambda0=4.435711253D-06 Lambda=-3.34730100D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.04994070 RMS(Int)= 0.00644038 Iteration 2 RMS(Cart)= 0.01480203 RMS(Int)= 0.00026870 Iteration 3 RMS(Cart)= 0.00002543 RMS(Int)= 0.00026862 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82908 -0.00007 0.00000 -0.00298 -0.00296 2.82612 R2 2.66157 0.00145 0.00000 -0.00016 -0.00017 2.66140 R3 2.29978 -0.00006 0.00000 -0.00042 -0.00042 2.29936 R4 2.54682 0.00334 0.00000 0.00351 0.00352 2.55034 R5 2.06110 -0.00021 0.00000 -0.00086 -0.00086 2.06024 R6 2.83020 0.00009 0.00000 0.00219 0.00219 2.83239 R7 2.06995 0.00101 0.00000 -0.01988 -0.01988 2.05007 R8 2.66193 0.00104 0.00000 0.00165 0.00163 2.66357 R9 2.30070 -0.00050 0.00000 -0.00123 -0.00123 2.29947 R10 5.60004 0.00652 0.00000 0.27040 0.27040 5.87044 R11 2.73928 -0.00088 0.00000 -0.00010 0.00010 2.73938 R12 2.53931 0.00163 0.00000 -0.00211 -0.00200 2.53731 R13 2.07909 0.00025 0.00000 -0.00008 -0.00008 2.07901 R14 2.53903 0.00297 0.00000 0.00389 0.00392 2.54295 R15 2.07801 0.00030 0.00000 -0.00043 -0.00043 2.07758 R16 2.80652 0.00309 0.00000 0.00309 0.00292 2.80943 R17 2.07819 0.00008 0.00000 0.00190 0.00190 2.08009 R18 2.86944 0.00038 0.00000 0.00387 0.00384 2.87328 R19 2.13171 -0.00294 0.00000 -0.01025 -0.01025 2.12146 R20 2.12812 -0.00005 0.00000 0.00000 0.00000 2.12813 R21 2.80198 0.00240 0.00000 0.00520 0.00508 2.80707 R22 2.13333 -0.00013 0.00000 -0.00190 -0.00190 2.13143 R23 2.11798 0.00014 0.00000 -0.00171 -0.00171 2.11627 R24 2.07718 -0.00014 0.00000 0.00021 0.00021 2.07739 A1 1.89015 -0.00038 0.00000 -0.00070 -0.00077 1.88938 A2 2.35102 0.00041 0.00000 0.00197 0.00199 2.35301 A3 2.04181 -0.00001 0.00000 -0.00113 -0.00111 2.04070 A4 1.88488 0.00029 0.00000 0.00217 0.00214 1.88702 A5 2.12788 -0.00042 0.00000 -0.01235 -0.01233 2.11555 A6 2.26999 0.00017 0.00000 0.01017 0.01019 2.28017 A7 1.88243 -0.00048 0.00000 -0.00103 -0.00112 1.88131 A8 2.25989 0.00229 0.00000 0.01868 0.01869 2.27858 A9 2.13476 -0.00153 0.00000 -0.01609 -0.01612 2.11864 A10 1.89024 0.00013 0.00000 -0.00107 -0.00117 1.88907 A11 2.35255 -0.00033 0.00000 0.00069 0.00072 2.35328 A12 2.04033 0.00019 0.00000 0.00045 0.00049 2.04083 A13 1.87402 0.00051 0.00000 0.00288 0.00275 1.87676 A14 2.09766 0.01783 0.00000 -0.01836 -0.01836 2.07930 A15 1.40961 0.00272 0.00000 -0.04283 -0.04276 1.36685 A16 1.35980 0.00252 0.00000 -0.02666 -0.02631 1.33349 A17 2.02392 -0.00481 0.00000 0.05258 0.05237 2.07629 A18 2.11089 -0.00106 0.00000 -0.00430 -0.00522 2.10566 A19 2.04844 0.00092 0.00000 0.00408 0.00458 2.05302 A20 2.12127 0.00004 0.00000 0.00176 0.00196 2.12323 A21 2.10254 -0.00143 0.00000 -0.02100 -0.02143 2.08112 A22 2.06483 -0.00104 0.00000 -0.00666 -0.00653 2.05830 A23 2.11477 0.00243 0.00000 0.02848 0.02863 2.14339 A24 2.11870 0.00239 0.00000 0.02072 0.01988 2.13858 A25 2.14182 -0.00235 0.00000 -0.02708 -0.02684 2.11498 A26 2.02020 -0.00008 0.00000 0.00813 0.00841 2.02860 A27 1.98871 -0.00146 0.00000 -0.02864 -0.02951 1.95921 A28 1.89734 0.00323 0.00000 0.05046 0.05080 1.94814 A29 1.87691 -0.00045 0.00000 -0.01555 -0.01581 1.86109 A30 1.92091 -0.00196 0.00000 -0.02078 -0.02023 1.90067 A31 1.90714 0.00105 0.00000 0.00456 0.00437 1.91151 A32 1.86865 -0.00032 0.00000 0.01264 0.01252 1.88117 A33 1.97146 -0.00112 0.00000 -0.01722 -0.01814 1.95332 A34 1.89366 0.00153 0.00000 0.01552 0.01581 1.90947 A35 1.91796 -0.00031 0.00000 -0.00148 -0.00135 1.91660 A36 1.87818 -0.00003 0.00000 -0.01188 -0.01170 1.86647 A37 1.94419 0.00023 0.00000 0.01169 0.01215 1.95634 A38 1.85345 -0.00019 0.00000 0.00475 0.00462 1.85807 A39 2.10364 0.00290 0.00000 0.01057 0.00992 2.11356 A40 2.14870 -0.00302 0.00000 -0.01563 -0.01533 2.13337 A41 2.02900 0.00023 0.00000 0.00470 0.00504 2.03404 D1 -0.01077 0.00005 0.00000 0.00659 0.00658 -0.00419 D2 3.10201 0.00106 0.00000 0.00646 0.00652 3.10853 D3 -3.12919 -0.00059 0.00000 -0.00123 -0.00126 -3.13045 D4 -0.01641 0.00042 0.00000 -0.00135 -0.00133 -0.01774 D5 0.05368 -0.00051 0.00000 -0.02145 -0.02148 0.03220 D6 -3.10639 0.00001 0.00000 -0.01517 -0.01519 -3.12158 D7 -0.03430 0.00041 0.00000 0.01030 0.01032 -0.02398 D8 2.98880 0.00296 0.00000 0.02393 0.02411 3.01291 D9 3.13925 -0.00070 0.00000 0.01096 0.01091 -3.13303 D10 -0.12084 0.00185 0.00000 0.02459 0.02471 -0.09614 D11 0.06870 -0.00075 0.00000 -0.02411 -0.02409 0.04462 D12 -3.06019 0.00038 0.00000 -0.03138 -0.03143 -3.09162 D13 -2.96471 -0.00339 0.00000 -0.03931 -0.03911 -3.00382 D14 0.18958 -0.00226 0.00000 -0.04658 -0.04645 0.14313 D15 -1.06872 -0.00235 0.00000 -0.00153 -0.00153 -1.07025 D16 1.93933 0.00064 0.00000 0.01517 0.01517 1.95450 D17 -0.07411 0.00072 0.00000 0.02761 0.02764 -0.04647 D18 3.05738 -0.00019 0.00000 0.03340 0.03349 3.09087 D19 0.28604 -0.00384 0.00000 -0.01610 -0.01525 0.27079 D20 -1.88835 -0.00081 0.00000 -0.03660 -0.03721 -1.92556 D21 2.31114 -0.00183 0.00000 -0.02837 -0.02861 2.28253 D22 -1.30839 -0.00581 0.00000 -0.00660 -0.00640 -1.31479 D23 1.88173 -0.00484 0.00000 -0.02659 -0.02633 1.85540 D24 -0.08971 -0.00039 0.00000 -0.06763 -0.06752 -0.15723 D25 3.10041 0.00058 0.00000 -0.08761 -0.08744 3.01296 D26 2.97577 -0.00178 0.00000 -0.04493 -0.04480 2.93097 D27 -0.11730 -0.00081 0.00000 -0.06492 -0.06473 -0.18202 D28 1.05024 0.00660 0.00000 -0.02664 -0.02643 1.02382 D29 -2.02348 0.00463 0.00000 -0.02033 -0.02021 -2.04370 D30 -0.19506 0.00098 0.00000 0.04351 0.04382 -0.15123 D31 3.01440 -0.00099 0.00000 0.04982 0.05004 3.06444 D32 3.02585 0.00240 0.00000 0.01978 0.02008 3.04593 D33 -0.04787 0.00043 0.00000 0.02609 0.02629 -0.02158 D34 -0.02347 -0.00064 0.00000 0.00877 0.00857 -0.01489 D35 -3.08633 -0.00004 0.00000 -0.01976 -0.01966 -3.10599 D36 3.06820 -0.00174 0.00000 0.02830 0.02844 3.09664 D37 0.00533 -0.00113 0.00000 -0.00024 0.00021 0.00554 D38 0.38668 0.00082 0.00000 0.06145 0.06165 0.44833 D39 2.53581 -0.00031 0.00000 0.05255 0.05216 2.58797 D40 -1.72989 0.00073 0.00000 0.08505 0.08490 -1.64499 D41 -2.82845 0.00014 0.00000 0.08653 0.08703 -2.74142 D42 -0.67931 -0.00099 0.00000 0.07762 0.07754 -0.60177 D43 1.33818 0.00006 0.00000 0.11012 0.11027 1.44845 D44 -0.61813 0.00106 0.00000 -0.07185 -0.07141 -0.68954 D45 1.46270 0.00136 0.00000 -0.08695 -0.08679 1.37591 D46 -2.80097 0.00182 0.00000 -0.07334 -0.07298 -2.87395 D47 -2.75438 -0.00063 0.00000 -0.10158 -0.10143 -2.85580 D48 -0.67355 -0.00033 0.00000 -0.11667 -0.11680 -0.79035 D49 1.34597 0.00013 0.00000 -0.10307 -0.10300 1.24297 D50 1.48155 0.00028 0.00000 -0.10751 -0.10736 1.37419 D51 -2.72081 0.00057 0.00000 -0.12261 -0.12273 -2.84354 D52 -0.70129 0.00104 0.00000 -0.10900 -0.10893 -0.81022 D53 0.54800 -0.00057 0.00000 0.03155 0.03186 0.57986 D54 -2.65697 0.00114 0.00000 0.02486 0.02520 -2.63177 D55 -1.54175 -0.00177 0.00000 0.03064 0.03078 -1.51098 D56 1.53646 -0.00007 0.00000 0.02396 0.02411 1.56057 D57 2.71655 -0.00165 0.00000 0.02557 0.02561 2.74215 D58 -0.48842 0.00006 0.00000 0.01889 0.01894 -0.46948 Item Value Threshold Converged? Maximum Force 0.017827 0.000450 NO RMS Force 0.002443 0.000300 NO Maximum Displacement 0.230699 0.001800 NO RMS Displacement 0.056452 0.001200 NO Predicted change in Energy=-1.747856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089065 -0.641309 6.652208 2 6 0 -0.319781 -0.755110 6.163561 3 6 0 -1.049150 0.213349 6.756421 4 6 0 -0.142009 0.969958 7.678998 5 8 0 1.157546 0.438877 7.553300 6 1 0 -0.603609 -1.508308 5.428210 7 1 0 -2.073661 0.527811 6.587917 8 8 0 -0.289289 1.885856 8.466468 9 8 0 2.123773 -1.243209 6.433993 10 6 0 -2.879868 1.622164 3.794571 11 6 0 -1.612184 0.981761 3.504314 12 6 0 -0.469740 1.584011 3.882389 13 6 0 -0.450666 2.899205 4.575312 14 6 0 -1.738801 3.167328 5.337321 15 6 0 -2.933988 2.705666 4.585712 16 1 0 -3.778756 1.220043 3.304000 17 1 0 -1.630101 0.029387 2.955353 18 1 0 0.511323 1.142761 3.649080 19 1 0 0.415325 2.980260 5.285092 20 1 0 -1.723259 2.598818 6.311342 21 1 0 -3.869637 3.253872 4.766002 22 1 0 -1.802792 4.252969 5.604567 23 1 0 -0.315654 3.682133 3.777176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495518 0.000000 3 C 2.305052 1.349582 0.000000 4 C 2.272888 2.303044 1.498837 0.000000 5 O 1.408353 2.353609 2.356987 1.409500 0.000000 6 H 2.261638 1.090233 2.219629 3.379486 3.377752 7 H 3.372508 2.214059 1.084852 2.262131 3.373511 8 O 3.402640 3.504142 2.509767 1.216827 2.240748 9 O 1.216767 2.506458 3.506131 3.403221 2.239611 10 C 5.389047 4.221088 3.756174 4.796876 5.641713 11 C 4.454250 3.429085 3.388755 4.426008 4.935628 12 C 3.879925 3.270737 3.236431 3.859885 4.175522 13 C 4.384006 3.986688 3.511302 3.667442 4.184253 14 C 4.922547 4.252271 3.348948 3.586312 4.554540 15 C 5.626509 4.615263 3.804764 4.514006 5.539455 16 H 6.194418 4.903348 4.514797 5.694654 6.560019 17 H 4.637934 3.553163 3.849605 5.041023 5.392567 18 H 3.540547 3.258107 3.599229 4.086189 4.019452 19 H 3.929210 3.907054 3.459088 3.175329 3.486300 20 H 4.303925 3.638738 2.518527 2.650286 3.808785 21 H 6.581712 5.534128 4.600184 5.253286 6.400453 22 H 5.780514 5.252870 4.267701 4.223697 5.206578 23 H 5.378773 5.038251 4.631023 4.755025 5.191160 6 7 8 9 10 6 H 0.000000 7 H 2.766180 0.000000 8 O 4.566197 2.925274 0.000000 9 O 2.918988 4.558361 4.443520 0.000000 10 C 4.201188 3.106503 5.348575 6.341398 0.000000 11 C 3.304397 3.150816 5.214442 5.243175 1.449616 12 C 3.459757 3.317831 4.597549 4.607620 2.412029 13 C 4.491881 3.508305 4.024178 5.219389 2.853316 14 C 4.812327 2.939928 3.678970 5.964478 2.463665 15 C 4.888562 3.080915 4.767262 6.677626 1.342688 16 H 4.694435 3.764392 6.266639 7.120696 1.100164 17 H 3.087590 3.693331 5.967968 5.273708 2.191607 18 H 3.381796 3.961953 4.939676 4.006069 3.427998 19 H 4.604992 3.729197 3.437346 4.698558 3.863208 20 H 4.347645 2.118572 2.684986 5.438369 2.936960 21 H 5.812384 3.738491 5.327645 7.676385 2.141447 22 H 5.887397 3.862273 4.010535 6.805426 3.370062 23 H 5.454311 4.576091 5.021630 6.104791 3.289220 11 12 13 14 15 11 C 0.000000 12 C 1.345669 0.000000 13 C 2.484503 1.486688 0.000000 14 C 2.855284 2.496845 1.520473 0.000000 15 C 2.426609 2.797372 2.490874 1.485436 0.000000 16 H 2.188821 3.378845 3.938528 3.476741 2.136233 17 H 1.099407 2.150044 3.500170 3.941099 3.394210 18 H 2.134517 1.100736 2.206451 3.465846 3.897450 19 H 3.357970 2.168047 1.122630 2.162864 3.432555 20 H 3.241391 2.915639 2.173367 1.127902 2.110706 21 H 3.442446 3.889538 3.442602 2.207794 1.099306 22 H 3.892068 3.444744 2.172622 1.119880 2.170672 23 H 3.007898 2.106402 1.126155 2.173574 2.909105 16 17 18 19 20 16 H 0.000000 17 H 2.481116 0.000000 18 H 4.304629 2.511286 0.000000 19 H 4.961190 4.280082 2.462144 0.000000 20 H 3.894893 4.227684 3.768434 2.402546 0.000000 21 H 2.506426 4.323341 4.989701 4.324953 2.724722 22 H 4.289019 4.988668 4.341941 2.577188 1.800575 23 H 4.275378 3.968088 2.673707 1.816802 3.094660 21 22 23 21 H 0.000000 22 H 2.444020 0.000000 23 H 3.713755 2.424209 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.432836 -0.780268 0.003181 2 6 0 -1.318652 -0.973025 -0.975601 3 6 0 -0.718657 0.220299 -1.168876 4 6 0 -1.447414 1.238148 -0.344614 5 8 0 -2.458373 0.576222 0.380992 6 1 0 -1.089610 -1.957492 -1.384225 7 1 0 0.183253 0.476084 -1.714803 8 8 0 -1.354085 2.441196 -0.187665 9 8 0 -3.259078 -1.510940 0.516957 10 6 0 2.893424 -0.747941 -0.816416 11 6 0 1.943980 -1.597269 -0.124618 12 6 0 1.310436 -1.124052 0.964194 13 6 0 1.558179 0.238792 1.504121 14 6 0 2.052859 1.200456 0.435321 15 6 0 3.011350 0.550316 -0.494804 16 1 0 3.542303 -1.217054 -1.570902 17 1 0 1.795001 -2.618451 -0.503681 18 1 0 0.608413 -1.752570 1.533183 19 1 0 0.637384 0.668213 1.981650 20 1 0 1.179410 1.552068 -0.185661 21 1 0 3.770539 1.200944 -0.951737 22 1 0 2.487180 2.113131 0.917524 23 1 0 2.342409 0.130560 2.305056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3212439 0.5450186 0.4629753 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 442.4710452058 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.010104 -0.002561 -0.000655 Ang= 1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.892443484846E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9981 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 0.000082673 -0.000769121 0.000727030 2 6 -0.000215640 -0.000682647 0.000083691 3 6 0.007102699 -0.000670625 -0.000129351 4 6 0.000449778 -0.001341214 -0.000077813 5 8 0.000123492 0.000189410 0.002500857 6 1 -0.000974094 -0.000046585 0.000182917 7 1 -0.006088130 -0.002338757 0.001643758 8 8 -0.000212793 0.000750894 -0.000353059 9 8 0.000373337 -0.000267382 -0.000126663 10 6 -0.003896871 0.000381039 -0.004975740 11 6 0.001157401 0.003726767 0.002074112 12 6 0.004004883 -0.003120344 -0.001572317 13 6 -0.002699825 -0.000485986 -0.001501438 14 6 0.000863110 0.000577209 -0.002304183 15 6 -0.001915259 0.001024622 0.005165320 16 1 0.000260643 -0.000129890 -0.000615416 17 1 0.000504758 0.000437131 0.000349258 18 1 0.000367939 0.000781027 -0.000193105 19 1 -0.000105506 -0.001359365 -0.001787202 20 1 0.001141744 0.002005307 0.001091149 21 1 -0.000432024 -0.000603343 0.000447753 22 1 -0.000985804 0.000546051 -0.002088505 23 1 0.001093490 0.001395802 0.001458945 ------------------------------------------------------------------- Cartesian Forces: Max 0.007102699 RMS 0.001972737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015775882 RMS 0.002268221 Search for a saddle point. Step number 18 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19917 -0.00108 0.01327 0.01567 0.01951 Eigenvalues --- 0.02275 0.02472 0.02917 0.03276 0.03399 Eigenvalues --- 0.03777 0.04156 0.04517 0.04649 0.04809 Eigenvalues --- 0.05749 0.06489 0.06976 0.07373 0.07634 Eigenvalues --- 0.08279 0.08535 0.09930 0.11274 0.12014 Eigenvalues --- 0.12526 0.13803 0.13988 0.14974 0.15802 Eigenvalues --- 0.17592 0.18820 0.19649 0.22302 0.24590 Eigenvalues --- 0.26163 0.29254 0.31422 0.31691 0.32432 Eigenvalues --- 0.32705 0.33050 0.35500 0.36059 0.36175 Eigenvalues --- 0.36566 0.37426 0.38392 0.38721 0.41177 Eigenvalues --- 0.41794 0.43515 0.46290 0.48942 0.58527 Eigenvalues --- 0.67014 0.73421 0.77771 0.85724 1.18576 Eigenvalues --- 1.20098 2.19746 8.72479 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 0.54166 0.51683 0.40708 -0.21434 -0.20831 A16 A15 D22 D23 A14 1 0.18761 -0.16669 -0.15231 -0.12516 0.09225 RFO step: Lambda0=3.851577113D-09 Lambda=-2.43781813D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.06169899 RMS(Int)= 0.00655673 Iteration 2 RMS(Cart)= 0.01521320 RMS(Int)= 0.00061399 Iteration 3 RMS(Cart)= 0.00002872 RMS(Int)= 0.00061394 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82612 0.00119 0.00000 0.00295 0.00295 2.82907 R2 2.66140 0.00118 0.00000 0.00240 0.00240 2.66380 R3 2.29936 0.00047 0.00000 0.00016 0.00016 2.29951 R4 2.55034 -0.00029 0.00000 -0.00319 -0.00319 2.54715 R5 2.06024 0.00016 0.00000 -0.00048 -0.00048 2.05976 R6 2.83239 0.00015 0.00000 -0.00125 -0.00125 2.83115 R7 2.05007 0.00761 0.00000 0.01855 0.01855 2.06863 R8 2.66357 -0.00009 0.00000 -0.00129 -0.00129 2.66227 R9 2.29947 0.00036 0.00000 0.00054 0.00054 2.30001 R10 5.87044 0.00599 0.00000 0.27035 0.27035 6.14079 R11 2.73938 0.00211 0.00000 0.00844 0.00867 2.74805 R12 2.53731 0.00292 0.00000 0.00620 0.00654 2.54385 R13 2.07901 0.00011 0.00000 0.00013 0.00013 2.07914 R14 2.54295 0.00010 0.00000 -0.00464 -0.00469 2.53826 R15 2.07758 -0.00056 0.00000 -0.00020 -0.00020 2.07738 R16 2.80943 0.00008 0.00000 -0.00427 -0.00453 2.80491 R17 2.08009 0.00006 0.00000 -0.00405 -0.00405 2.07604 R18 2.87328 0.00112 0.00000 -0.00296 -0.00334 2.86994 R19 2.12146 -0.00131 0.00000 -0.00145 -0.00145 2.12002 R20 2.12813 0.00007 0.00000 0.00106 0.00106 2.12919 R21 2.80707 0.00003 0.00000 0.00141 0.00155 2.80862 R22 2.13143 -0.00005 0.00000 -0.00246 -0.00246 2.12896 R23 2.11627 0.00009 0.00000 0.00031 0.00031 2.11658 R24 2.07739 0.00014 0.00000 -0.00151 -0.00151 2.07588 A1 1.88938 0.00007 0.00000 0.00058 0.00057 1.88995 A2 2.35301 -0.00010 0.00000 -0.00040 -0.00040 2.35261 A3 2.04070 0.00004 0.00000 -0.00015 -0.00014 2.04056 A4 1.88702 -0.00009 0.00000 -0.00206 -0.00207 1.88495 A5 2.11555 0.00102 0.00000 0.01149 0.01149 2.12704 A6 2.28017 -0.00089 0.00000 -0.00944 -0.00943 2.27074 A7 1.88131 -0.00007 0.00000 0.00271 0.00269 1.88400 A8 2.27858 0.00053 0.00000 -0.01245 -0.01247 2.26611 A9 2.11864 -0.00025 0.00000 0.01069 0.01068 2.12933 A10 1.88907 0.00086 0.00000 0.00081 0.00078 1.88985 A11 2.35328 -0.00079 0.00000 -0.00332 -0.00333 2.34995 A12 2.04083 -0.00007 0.00000 0.00256 0.00254 2.04337 A13 1.87676 -0.00075 0.00000 -0.00132 -0.00134 1.87542 A14 2.07930 0.01578 0.00000 -0.01922 -0.01922 2.06007 A15 1.36685 0.00251 0.00000 -0.03003 -0.02928 1.33757 A16 1.33349 0.00315 0.00000 -0.03035 -0.02942 1.30407 A17 2.07629 -0.00469 0.00000 0.06140 0.06108 2.13737 A18 2.10566 -0.00059 0.00000 0.00643 0.00540 2.11106 A19 2.05302 0.00067 0.00000 -0.00745 -0.00688 2.04613 A20 2.12323 -0.00017 0.00000 0.00145 0.00184 2.12507 A21 2.08112 0.00216 0.00000 0.01281 0.01151 2.09262 A22 2.05830 -0.00053 0.00000 -0.00801 -0.00752 2.05078 A23 2.14339 -0.00166 0.00000 -0.00412 -0.00362 2.13977 A24 2.13858 -0.00277 0.00000 -0.04940 -0.05118 2.08740 A25 2.11498 0.00209 0.00000 0.03345 0.03395 2.14893 A26 2.02860 0.00062 0.00000 0.01424 0.01483 2.04343 A27 1.95921 0.00225 0.00000 0.00843 0.00499 1.96420 A28 1.94814 -0.00173 0.00000 -0.02211 -0.02142 1.92672 A29 1.86109 0.00010 0.00000 0.01531 0.01671 1.87780 A30 1.90067 0.00046 0.00000 0.01039 0.01158 1.91226 A31 1.91151 -0.00086 0.00000 -0.00318 -0.00257 1.90894 A32 1.88117 -0.00034 0.00000 -0.00952 -0.00991 1.87126 A33 1.95332 0.00015 0.00000 -0.02483 -0.02662 1.92670 A34 1.90947 -0.00051 0.00000 -0.00978 -0.00988 1.89959 A35 1.91660 0.00027 0.00000 0.01344 0.01457 1.93117 A36 1.86647 0.00114 0.00000 0.03166 0.03258 1.89905 A37 1.95634 -0.00102 0.00000 -0.00933 -0.00922 1.94712 A38 1.85807 -0.00001 0.00000 0.00029 0.00008 1.85815 A39 2.11356 -0.00086 0.00000 -0.01905 -0.01953 2.09403 A40 2.13337 0.00009 0.00000 0.01291 0.01293 2.14630 A41 2.03404 0.00090 0.00000 0.00831 0.00827 2.04230 D1 -0.00419 -0.00009 0.00000 0.00182 0.00182 -0.00237 D2 3.10853 0.00091 0.00000 0.00132 0.00129 3.10982 D3 -3.13045 -0.00046 0.00000 -0.00083 -0.00081 -3.13127 D4 -0.01774 0.00055 0.00000 -0.00133 -0.00134 -0.01907 D5 0.03220 -0.00019 0.00000 -0.00985 -0.00983 0.02237 D6 -3.12158 0.00010 0.00000 -0.00775 -0.00775 -3.12933 D7 -0.02398 0.00031 0.00000 0.00649 0.00649 -0.01750 D8 3.01291 0.00275 0.00000 0.01800 0.01792 3.03083 D9 -3.13303 -0.00087 0.00000 0.00656 0.00658 -3.12645 D10 -0.09614 0.00157 0.00000 0.01807 0.01801 -0.07812 D11 0.04462 -0.00040 0.00000 -0.01270 -0.01271 0.03191 D12 -3.09162 0.00041 0.00000 -0.02605 -0.02601 -3.11763 D13 -3.00382 -0.00263 0.00000 -0.02133 -0.02144 -3.02526 D14 0.14313 -0.00181 0.00000 -0.03468 -0.03474 0.10839 D15 -1.07025 -0.00221 0.00000 -0.02472 -0.02471 -1.09497 D16 1.95450 0.00052 0.00000 -0.01253 -0.01254 1.94196 D17 -0.04647 0.00036 0.00000 0.01373 0.01371 -0.03276 D18 3.09087 -0.00029 0.00000 0.02433 0.02432 3.11518 D19 0.27079 -0.00354 0.00000 -0.01030 -0.00994 0.26085 D20 -1.92556 -0.00040 0.00000 -0.04396 -0.04419 -1.96975 D21 2.28253 -0.00164 0.00000 -0.03227 -0.03240 2.25012 D22 -1.31479 -0.00567 0.00000 0.02338 0.02376 -1.29103 D23 1.85540 -0.00440 0.00000 -0.00220 -0.00181 1.85359 D24 -0.15723 0.00043 0.00000 -0.04012 -0.03919 -0.19641 D25 3.01296 0.00170 0.00000 -0.06571 -0.06476 2.94821 D26 2.93097 -0.00160 0.00000 -0.03124 -0.03114 2.89984 D27 -0.18202 -0.00033 0.00000 -0.05682 -0.05670 -0.23873 D28 1.02382 0.00628 0.00000 -0.00539 -0.00517 1.01865 D29 -2.04370 0.00412 0.00000 -0.04173 -0.04218 -2.08588 D30 -0.15123 0.00046 0.00000 0.05856 0.05832 -0.09291 D31 3.06444 -0.00171 0.00000 0.02222 0.02131 3.08575 D32 3.04593 0.00255 0.00000 0.04957 0.05016 3.09610 D33 -0.02158 0.00038 0.00000 0.01324 0.01315 -0.00843 D34 -0.01489 -0.00073 0.00000 -0.06348 -0.06258 -0.07747 D35 -3.10599 0.00059 0.00000 -0.02193 -0.02149 -3.12748 D36 3.09664 -0.00203 0.00000 -0.03663 -0.03571 3.06093 D37 0.00554 -0.00071 0.00000 0.00491 0.00538 0.01092 D38 0.44833 0.00059 0.00000 0.14304 0.14247 0.59080 D39 2.58797 0.00156 0.00000 0.14643 0.14536 2.73334 D40 -1.64499 0.00028 0.00000 0.13218 0.13170 -1.51329 D41 -2.74142 -0.00062 0.00000 0.10405 0.10450 -2.63692 D42 -0.60177 0.00035 0.00000 0.10745 0.10739 -0.49438 D43 1.44845 -0.00094 0.00000 0.09320 0.09372 1.54218 D44 -0.68954 -0.00040 0.00000 -0.12232 -0.12300 -0.81254 D45 1.37591 0.00078 0.00000 -0.10464 -0.10529 1.27062 D46 -2.87395 0.00062 0.00000 -0.10224 -0.10264 -2.97659 D47 -2.85580 -0.00008 0.00000 -0.10734 -0.10737 -2.96317 D48 -0.79035 0.00110 0.00000 -0.08966 -0.08966 -0.88001 D49 1.24297 0.00094 0.00000 -0.08726 -0.08702 1.15596 D50 1.37419 0.00056 0.00000 -0.10006 -0.10064 1.27355 D51 -2.84354 0.00174 0.00000 -0.08239 -0.08293 -2.92647 D52 -0.81022 0.00159 0.00000 -0.07999 -0.08028 -0.89050 D53 0.57986 -0.00137 0.00000 0.01395 0.01231 0.59217 D54 -2.63177 0.00065 0.00000 0.04858 0.04744 -2.58433 D55 -1.51098 -0.00156 0.00000 0.02017 0.01966 -1.49132 D56 1.56057 0.00045 0.00000 0.05480 0.05480 1.61537 D57 2.74215 -0.00168 0.00000 0.00575 0.00485 2.74701 D58 -0.46948 0.00034 0.00000 0.04038 0.03999 -0.42949 Item Value Threshold Converged? Maximum Force 0.015776 0.000450 NO RMS Force 0.002268 0.000300 NO Maximum Displacement 0.247980 0.001800 NO RMS Displacement 0.068222 0.001200 NO Predicted change in Energy=-1.333556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100530 -0.703599 6.679175 2 6 0 -0.319646 -0.789132 6.213314 3 6 0 -1.014123 0.199839 6.810354 4 6 0 -0.074397 0.948635 7.705204 5 8 0 1.208220 0.381017 7.573067 6 1 0 -0.643714 -1.536392 5.488996 7 1 0 -2.049021 0.521756 6.656545 8 8 0 -0.187415 1.890868 8.467298 9 8 0 2.117389 -1.331346 6.449713 10 6 0 -2.872758 1.668640 3.729810 11 6 0 -1.596947 1.014212 3.487444 12 6 0 -0.458888 1.588163 3.911184 13 6 0 -0.504885 2.933697 4.536122 14 6 0 -1.773908 3.159494 5.339285 15 6 0 -2.963180 2.722672 4.562251 16 1 0 -3.744554 1.294214 3.172775 17 1 0 -1.612476 0.054262 2.951985 18 1 0 0.533655 1.147351 3.745510 19 1 0 0.389528 3.089404 5.195184 20 1 0 -1.716973 2.553682 6.287428 21 1 0 -3.898721 3.273397 4.730122 22 1 0 -1.857759 4.231666 5.652198 23 1 0 -0.445871 3.695796 3.708344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497078 0.000000 3 C 2.303294 1.347894 0.000000 4 C 2.272238 2.303414 1.498178 0.000000 5 O 1.409621 2.356385 2.356558 1.408815 0.000000 6 H 2.269902 1.089979 2.213073 3.378026 3.383706 7 H 3.379597 2.214863 1.094670 2.276192 3.386657 8 O 3.404034 3.504330 2.507686 1.217112 2.242119 9 O 1.216849 2.507792 3.504420 3.402719 2.240692 10 C 5.487557 4.327449 3.886084 4.914569 5.751781 11 C 4.518230 3.509119 3.470536 4.484636 4.996221 12 C 3.917363 3.312208 3.262042 3.866707 4.200696 13 C 4.516631 4.087389 3.592413 3.764156 4.321336 14 C 4.998118 4.297726 3.391293 3.657021 4.647882 15 C 5.721401 4.695428 3.900958 4.622815 5.652339 16 H 6.305627 5.031422 4.678129 5.842293 6.687785 17 H 4.671905 3.608184 3.907202 5.075301 5.423790 18 H 3.514790 3.250869 3.561834 4.011034 3.961376 19 H 4.134564 4.072168 3.595635 3.331414 3.695936 20 H 4.324542 3.623868 2.511578 2.698948 3.863949 21 H 6.678909 5.613714 4.700535 5.374113 6.521431 22 H 5.844912 5.281009 4.278864 4.263039 5.283698 23 H 5.529183 5.138617 4.708194 4.864131 5.353491 6 7 8 9 10 6 H 0.000000 7 H 2.752096 0.000000 8 O 4.563398 2.935792 0.000000 9 O 2.930650 4.564618 4.445833 0.000000 10 C 4.282009 3.249564 5.450160 6.426457 0.000000 11 C 3.379415 3.238841 5.249215 5.298393 1.454204 12 C 3.505210 3.347052 4.574222 4.648103 2.422012 13 C 4.572630 3.563427 4.079513 5.359920 2.803093 14 C 4.832297 2.961169 3.729723 6.045071 2.453677 15 C 4.937449 3.172662 4.862731 6.768290 1.346149 16 H 4.795041 3.950719 6.406341 7.210704 1.100232 17 H 3.147238 3.759373 5.985198 5.297726 2.190785 18 H 3.410046 3.941537 4.834050 3.995605 3.446105 19 H 4.748884 3.830785 3.532150 4.909417 3.848168 20 H 4.303264 2.091704 2.744213 5.460962 2.942880 21 H 5.857050 3.834583 5.445334 7.768799 2.151388 22 H 5.896697 3.848211 4.024198 6.883672 3.360789 23 H 5.530430 4.619146 5.096293 6.273560 3.162216 11 12 13 14 15 11 C 0.000000 12 C 1.343188 0.000000 13 C 2.444739 1.484293 0.000000 14 C 2.839519 2.497566 1.518708 0.000000 15 C 2.437342 2.825328 2.467474 1.486258 0.000000 16 H 2.188523 3.380422 3.878411 3.472244 2.140486 17 H 1.099300 2.145618 3.468053 3.920169 3.396729 18 H 2.150300 1.098592 2.212389 3.451621 3.921295 19 H 3.341987 2.149928 1.121865 2.169362 3.431580 20 H 3.197543 2.856841 2.163479 1.126598 2.134906 21 H 3.456347 3.917031 3.416307 2.213343 1.098507 22 H 3.886669 3.460647 2.181884 1.120044 2.164948 23 H 2.926546 2.117412 1.126718 2.170546 2.830719 16 17 18 19 20 16 H 0.000000 17 H 2.476285 0.000000 18 H 4.318873 2.535824 0.000000 19 H 4.939987 4.272241 2.427735 0.000000 20 H 3.924080 4.169316 3.674839 2.432558 0.000000 21 H 2.523146 4.330303 5.013531 4.317316 2.775467 22 H 4.282074 4.980162 4.343653 2.562015 1.799714 23 H 4.115306 3.897925 2.730463 1.810054 3.093832 21 22 23 21 H 0.000000 22 H 2.435986 0.000000 23 H 3.625552 2.461534 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.474390 -0.788601 0.002623 2 6 0 -1.361061 -0.967463 -0.982135 3 6 0 -0.772100 0.230755 -1.167115 4 6 0 -1.498171 1.236582 -0.327073 5 8 0 -2.509779 0.566614 0.388852 6 1 0 -1.117405 -1.942282 -1.404525 7 1 0 0.127674 0.489820 -1.734209 8 8 0 -1.392020 2.435372 -0.145426 9 8 0 -3.294413 -1.528513 0.513322 10 6 0 2.957708 -0.787518 -0.775576 11 6 0 1.970634 -1.594772 -0.076480 12 6 0 1.309201 -1.082204 0.974203 13 6 0 1.662501 0.269941 1.474214 14 6 0 2.093517 1.208226 0.360517 15 6 0 3.065927 0.533100 -0.538140 16 1 0 3.635175 -1.308763 -1.468290 17 1 0 1.801495 -2.618016 -0.440932 18 1 0 0.562993 -1.648465 1.548160 19 1 0 0.798046 0.719237 2.030480 20 1 0 1.186407 1.500788 -0.240135 21 1 0 3.832066 1.164323 -1.008571 22 1 0 2.513573 2.156494 0.783411 23 1 0 2.507082 0.150804 2.210408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3311168 0.5271669 0.4490430 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 440.5678315356 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005031 -0.003121 -0.000373 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.893016833957E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9981 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 -0.000236681 -0.001251254 0.000391842 2 6 0.001624271 -0.001061456 -0.000085796 3 6 -0.000837670 0.001853437 -0.000667233 4 6 -0.000721835 0.000150962 -0.000247346 5 8 -0.000206902 -0.000598823 0.001397772 6 1 0.000041638 -0.000641446 0.000201134 7 1 0.000732695 -0.003235996 0.003298853 8 8 0.000081848 -0.000089709 -0.000259149 9 8 -0.000045584 0.000072614 0.000012235 10 6 -0.002421072 0.002344522 -0.003300891 11 6 -0.003837698 -0.002468442 0.000953585 12 6 -0.001045933 0.002586920 -0.004640056 13 6 0.006784133 0.004739025 0.003881003 14 6 0.000824057 0.001053014 -0.002264534 15 6 0.000227605 -0.003971978 0.001263007 16 1 0.000166067 -0.000311799 0.000156919 17 1 0.000022914 -0.000118264 0.000218905 18 1 -0.000316103 -0.000249303 -0.000423956 19 1 -0.000302969 0.000305735 0.000368649 20 1 -0.000927098 0.001493383 0.000926148 21 1 -0.000492217 -0.001440553 0.000291841 22 1 0.000320421 0.000499925 -0.002225035 23 1 0.000566112 0.000339486 0.000752101 ------------------------------------------------------------------- Cartesian Forces: Max 0.006784133 RMS 0.001826690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013995752 RMS 0.002103446 Search for a saddle point. Step number 19 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19869 -0.00061 0.01328 0.01589 0.01976 Eigenvalues --- 0.02307 0.02481 0.02957 0.03351 0.03448 Eigenvalues --- 0.03892 0.04152 0.04533 0.04737 0.04817 Eigenvalues --- 0.05776 0.06487 0.06956 0.07363 0.07623 Eigenvalues --- 0.08297 0.08529 0.09931 0.11300 0.11938 Eigenvalues --- 0.12512 0.13799 0.13891 0.14994 0.15767 Eigenvalues --- 0.17454 0.18640 0.19260 0.22068 0.24529 Eigenvalues --- 0.26101 0.29243 0.31417 0.31605 0.32401 Eigenvalues --- 0.32666 0.33038 0.35429 0.35951 0.36162 Eigenvalues --- 0.36556 0.37414 0.38366 0.38510 0.41118 Eigenvalues --- 0.41777 0.43405 0.46091 0.48929 0.58466 Eigenvalues --- 0.66642 0.73252 0.77744 0.85505 1.18574 Eigenvalues --- 1.20098 2.18368 8.70850 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 0.54393 0.51980 0.39946 -0.21450 -0.20807 A16 A15 D22 D23 A14 1 0.18879 -0.16887 -0.14923 -0.12281 0.09159 RFO step: Lambda0=6.408784268D-06 Lambda=-1.58046361D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.04622107 RMS(Int)= 0.00709758 Iteration 2 RMS(Cart)= 0.01594874 RMS(Int)= 0.00022833 Iteration 3 RMS(Cart)= 0.00003013 RMS(Int)= 0.00022822 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82907 -0.00024 0.00000 -0.00121 -0.00119 2.82788 R2 2.66380 0.00039 0.00000 -0.00131 -0.00130 2.66250 R3 2.29951 -0.00008 0.00000 -0.00018 -0.00018 2.29933 R4 2.54715 0.00219 0.00000 0.00129 0.00129 2.54844 R5 2.05976 0.00029 0.00000 0.00104 0.00104 2.06080 R6 2.83115 -0.00049 0.00000 -0.00096 -0.00098 2.83016 R7 2.06863 0.00028 0.00000 -0.02175 -0.02175 2.04688 R8 2.66227 0.00019 0.00000 0.00008 0.00007 2.66234 R9 2.30001 -0.00024 0.00000 -0.00058 -0.00058 2.29943 R10 6.14079 0.00544 0.00000 0.27827 0.27827 6.41905 R11 2.74805 -0.00186 0.00000 -0.00312 -0.00311 2.74493 R12 2.54385 -0.00090 0.00000 -0.00581 -0.00582 2.53803 R13 2.07914 -0.00010 0.00000 -0.00095 -0.00095 2.07819 R14 2.53826 0.00478 0.00000 0.00792 0.00788 2.54613 R15 2.07738 0.00000 0.00000 -0.00090 -0.00090 2.07647 R16 2.80491 0.00446 0.00000 0.01269 0.01262 2.81753 R17 2.07604 -0.00012 0.00000 -0.00023 -0.00023 2.07581 R18 2.86994 0.00111 0.00000 0.00426 0.00440 2.87434 R19 2.12002 0.00002 0.00000 -0.00306 -0.00306 2.11696 R20 2.12919 -0.00029 0.00000 -0.00068 -0.00068 2.12851 R21 2.80862 0.00238 0.00000 0.00287 0.00284 2.81146 R22 2.12896 -0.00007 0.00000 0.00027 0.00027 2.12923 R23 2.11658 -0.00017 0.00000 -0.00299 -0.00299 2.11359 R24 2.07588 -0.00026 0.00000 -0.00081 -0.00081 2.07507 A1 1.88995 -0.00015 0.00000 0.00010 0.00008 1.89003 A2 2.35261 0.00011 0.00000 -0.00068 -0.00067 2.35194 A3 2.04056 0.00004 0.00000 0.00062 0.00063 2.04119 A4 1.88495 0.00007 0.00000 -0.00008 -0.00016 1.88478 A5 2.12704 -0.00028 0.00000 -0.00612 -0.00615 2.12088 A6 2.27074 0.00024 0.00000 0.00673 0.00669 2.27744 A7 1.88400 -0.00049 0.00000 0.00025 0.00014 1.88414 A8 2.26611 0.00196 0.00000 0.01427 0.01429 2.28040 A9 2.12933 -0.00129 0.00000 -0.01336 -0.01336 2.11596 A10 1.88985 0.00036 0.00000 -0.00029 -0.00038 1.88946 A11 2.34995 -0.00015 0.00000 0.00077 0.00082 2.35076 A12 2.04337 -0.00021 0.00000 -0.00051 -0.00047 2.04290 A13 1.87542 0.00022 0.00000 0.00091 0.00083 1.87625 A14 2.06007 0.01400 0.00000 -0.02780 -0.02780 2.03228 A15 1.33757 0.00206 0.00000 -0.03782 -0.03796 1.29962 A16 1.30407 0.00262 0.00000 -0.01942 -0.01934 1.28472 A17 2.13737 -0.00448 0.00000 0.04010 0.03997 2.17734 A18 2.11106 -0.00069 0.00000 -0.01197 -0.01269 2.09837 A19 2.04613 0.00083 0.00000 0.00856 0.00897 2.05511 A20 2.12507 -0.00020 0.00000 0.00424 0.00437 2.12943 A21 2.09262 -0.00087 0.00000 -0.01014 -0.01044 2.08219 A22 2.05078 0.00048 0.00000 0.01448 0.01461 2.06539 A23 2.13977 0.00038 0.00000 -0.00436 -0.00423 2.13555 A24 2.08740 0.00254 0.00000 0.01827 0.01783 2.10523 A25 2.14893 -0.00172 0.00000 -0.01743 -0.01735 2.13158 A26 2.04343 -0.00082 0.00000 0.00107 0.00116 2.04459 A27 1.96420 -0.00351 0.00000 -0.04238 -0.04275 1.92145 A28 1.92672 0.00274 0.00000 0.03231 0.03277 1.95949 A29 1.87780 0.00008 0.00000 -0.01201 -0.01312 1.86469 A30 1.91226 0.00104 0.00000 0.02491 0.02532 1.93758 A31 1.90894 0.00040 0.00000 -0.01070 -0.01165 1.89728 A32 1.87126 -0.00065 0.00000 0.00910 0.00920 1.88046 A33 1.92670 0.00111 0.00000 0.00168 0.00125 1.92795 A34 1.89959 0.00149 0.00000 0.00621 0.00647 1.90606 A35 1.93117 -0.00188 0.00000 -0.00900 -0.00908 1.92209 A36 1.89905 -0.00150 0.00000 -0.02153 -0.02148 1.87757 A37 1.94712 0.00054 0.00000 0.01307 0.01335 1.96047 A38 1.85815 0.00024 0.00000 0.00940 0.00941 1.86756 A39 2.09403 0.00233 0.00000 0.00449 0.00403 2.09805 A40 2.14630 -0.00214 0.00000 -0.00536 -0.00518 2.14112 A41 2.04230 -0.00016 0.00000 0.00130 0.00149 2.04380 D1 -0.00237 -0.00013 0.00000 -0.00937 -0.00936 -0.01173 D2 3.10982 0.00089 0.00000 0.00790 0.00786 3.11768 D3 -3.13127 -0.00044 0.00000 -0.01357 -0.01355 3.13837 D4 -0.01907 0.00058 0.00000 0.00370 0.00366 -0.01541 D5 0.02237 -0.00012 0.00000 -0.00791 -0.00793 0.01444 D6 -3.12933 0.00013 0.00000 -0.00458 -0.00460 -3.13393 D7 -0.01750 0.00032 0.00000 0.02167 0.02168 0.00418 D8 3.03083 0.00240 0.00000 0.03508 0.03523 3.06605 D9 -3.12645 -0.00081 0.00000 0.00280 0.00269 -3.12375 D10 -0.07812 0.00127 0.00000 0.01621 0.01624 -0.06188 D11 0.03191 -0.00040 0.00000 -0.02723 -0.02723 0.00467 D12 -3.11763 0.00069 0.00000 -0.03183 -0.03188 3.13368 D13 -3.02526 -0.00249 0.00000 -0.04107 -0.04095 -3.06620 D14 0.10839 -0.00140 0.00000 -0.04568 -0.04559 0.06280 D15 -1.09497 -0.00206 0.00000 -0.00639 -0.00639 -1.10136 D16 1.94196 0.00034 0.00000 0.00955 0.00956 1.95152 D17 -0.03276 0.00029 0.00000 0.02078 0.02081 -0.01195 D18 3.11518 -0.00058 0.00000 0.02446 0.02451 3.13970 D19 0.26085 -0.00336 0.00000 -0.02067 -0.02005 0.24080 D20 -1.96975 -0.00013 0.00000 -0.03683 -0.03723 -2.00699 D21 2.25012 -0.00126 0.00000 -0.03194 -0.03215 2.21797 D22 -1.29103 -0.00519 0.00000 -0.01098 -0.01078 -1.30182 D23 1.85359 -0.00420 0.00000 -0.00279 -0.00271 1.85088 D24 -0.19641 0.00025 0.00000 -0.05950 -0.05934 -0.25575 D25 2.94821 0.00124 0.00000 -0.05131 -0.05126 2.89695 D26 2.89984 -0.00111 0.00000 -0.03899 -0.03877 2.86107 D27 -0.23873 -0.00012 0.00000 -0.03080 -0.03069 -0.26942 D28 1.01865 0.00557 0.00000 -0.01966 -0.01943 0.99922 D29 -2.08588 0.00423 0.00000 -0.03371 -0.03350 -2.11938 D30 -0.09291 0.00035 0.00000 0.03839 0.03864 -0.05427 D31 3.08575 -0.00099 0.00000 0.02434 0.02457 3.11032 D32 3.09610 0.00175 0.00000 0.01685 0.01708 3.11317 D33 -0.00843 0.00041 0.00000 0.00280 0.00301 -0.00542 D34 -0.07747 -0.00024 0.00000 0.01800 0.01784 -0.05964 D35 -3.12748 -0.00018 0.00000 -0.00753 -0.00756 -3.13504 D36 3.06093 -0.00128 0.00000 0.00940 0.00945 3.07038 D37 0.01092 -0.00122 0.00000 -0.01613 -0.01594 -0.00502 D38 0.59080 -0.00133 0.00000 0.02753 0.02769 0.61849 D39 2.73334 -0.00047 0.00000 0.05340 0.05326 2.78659 D40 -1.51329 0.00028 0.00000 0.07487 0.07452 -1.43877 D41 -2.63692 -0.00144 0.00000 0.05051 0.05083 -2.58609 D42 -0.49438 -0.00058 0.00000 0.07637 0.07639 -0.41799 D43 1.54218 0.00017 0.00000 0.09784 0.09766 1.63984 D44 -0.81254 0.00252 0.00000 -0.04267 -0.04275 -0.85528 D45 1.27062 0.00227 0.00000 -0.06417 -0.06430 1.20632 D46 -2.97659 0.00237 0.00000 -0.05425 -0.05429 -3.03089 D47 -2.96317 0.00069 0.00000 -0.07290 -0.07282 -3.03600 D48 -0.88001 0.00044 0.00000 -0.09440 -0.09438 -0.97439 D49 1.15596 0.00054 0.00000 -0.08448 -0.08437 1.07158 D50 1.27355 0.00064 0.00000 -0.09209 -0.09184 1.18172 D51 -2.92647 0.00040 0.00000 -0.11360 -0.11339 -3.03986 D52 -0.89050 0.00050 0.00000 -0.10367 -0.10338 -0.99388 D53 0.59217 0.00026 0.00000 0.02490 0.02518 0.61735 D54 -2.58433 0.00148 0.00000 0.03799 0.03834 -2.54599 D55 -1.49132 -0.00130 0.00000 0.02960 0.02970 -1.46162 D56 1.61537 -0.00009 0.00000 0.04269 0.04286 1.65823 D57 2.74701 -0.00098 0.00000 0.02376 0.02386 2.77087 D58 -0.42949 0.00023 0.00000 0.03685 0.03702 -0.39247 Item Value Threshold Converged? Maximum Force 0.013996 0.000450 NO RMS Force 0.002103 0.000300 NO Maximum Displacement 0.198138 0.001800 NO RMS Displacement 0.053699 0.001200 NO Predicted change in Energy=-7.730852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112472 -0.759010 6.705973 2 6 0 -0.310117 -0.815785 6.245128 3 6 0 -0.984053 0.183577 6.849894 4 6 0 -0.020610 0.928986 7.721168 5 8 0 1.246405 0.326044 7.594687 6 1 0 -0.648089 -1.566236 5.529688 7 1 0 -2.008952 0.514521 6.734583 8 8 0 -0.103358 1.893412 8.458494 9 8 0 2.113529 -1.412048 6.478131 10 6 0 -2.879875 1.701060 3.673215 11 6 0 -1.605950 1.029787 3.482355 12 6 0 -0.477064 1.620870 3.920079 13 6 0 -0.518514 2.982716 4.525595 14 6 0 -1.799469 3.159672 5.326468 15 6 0 -2.977913 2.736511 4.522957 16 1 0 -3.738595 1.346734 3.084612 17 1 0 -1.600539 0.056310 2.972727 18 1 0 0.511195 1.157971 3.794732 19 1 0 0.382423 3.194254 5.156878 20 1 0 -1.758208 2.503523 6.241514 21 1 0 -3.913226 3.290944 4.676487 22 1 0 -1.886562 4.215587 5.684823 23 1 0 -0.520846 3.718897 3.673119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496449 0.000000 3 C 2.303171 1.348575 0.000000 4 C 2.272406 2.303635 1.497656 0.000000 5 O 1.408934 2.355386 2.355834 1.408851 0.000000 6 H 2.266017 1.090531 2.217580 3.379711 3.381428 7 H 3.371348 2.212537 1.083162 2.258016 3.372336 8 O 3.403662 3.504495 2.507339 1.216804 2.241576 9 O 1.216753 2.506767 3.504175 3.402960 2.240439 10 C 5.584657 4.421866 3.998523 5.015717 5.856175 11 C 4.580537 3.566263 3.527485 4.526699 5.053955 12 C 3.993952 3.372093 3.302524 3.890415 4.260242 13 C 4.627599 4.174785 3.668007 3.831110 4.426305 14 C 5.073312 4.343542 3.441348 3.724901 4.738313 15 C 5.806502 4.764642 3.988432 4.716073 5.752455 16 H 6.409466 5.140020 4.808096 5.957817 6.799471 17 H 4.686395 3.624134 3.927936 5.079905 5.435104 18 H 3.537184 3.251877 3.538252 3.968898 3.958825 19 H 4.308243 4.212399 3.714531 3.445208 3.862124 20 H 4.370428 3.621434 2.520237 2.772687 3.949707 21 H 6.765986 5.684034 4.791606 5.477352 6.627843 22 H 5.897759 5.302246 4.292903 4.293044 5.347111 23 H 5.649564 5.217564 4.775453 4.941714 5.478441 6 7 8 9 10 6 H 0.000000 7 H 2.762838 0.000000 8 O 4.565501 2.916247 0.000000 9 O 2.924013 4.557663 4.445502 0.000000 10 C 4.370650 3.396816 5.535787 6.518672 0.000000 11 C 3.442151 3.317364 5.269306 5.363932 1.452556 12 C 3.574595 3.390004 4.561923 4.738501 2.416790 13 C 4.660253 3.632220 4.102028 5.482153 2.818726 14 C 4.868385 3.003913 3.780185 6.126867 2.455212 15 C 4.995520 3.281374 4.945941 6.852447 1.343067 16 H 4.900511 4.123898 6.510946 7.305765 1.099728 17 H 3.174565 3.811604 5.975796 5.313966 2.198315 18 H 3.431517 3.925289 4.761220 4.046369 3.436432 19 H 4.884998 3.922856 3.581737 5.095140 3.882456 20 H 4.278083 2.064490 2.832978 5.511627 2.915174 21 H 5.914496 3.945953 5.547231 7.854033 2.145250 22 H 5.915011 3.849008 4.033059 6.949845 3.369878 23 H 5.603183 4.674938 5.138726 6.413628 3.104300 11 12 13 14 15 11 C 0.000000 12 C 1.347355 0.000000 13 C 2.466738 1.490970 0.000000 14 C 2.823935 2.468723 1.521037 0.000000 15 C 2.424467 2.803991 2.471693 1.487758 0.000000 16 H 2.192448 3.377979 3.888675 3.474604 2.139849 17 H 1.098821 2.146514 3.485116 3.900067 3.388783 18 H 2.143902 1.098473 2.219044 3.419384 3.898202 19 H 3.382687 2.178055 1.120248 2.188746 3.450108 20 H 3.131779 2.794541 2.170447 1.126740 2.120236 21 H 3.444170 3.894677 3.412014 2.215328 1.098079 22 H 3.883159 3.439994 2.176082 1.118463 2.174545 23 H 2.906054 2.112965 1.126358 2.163601 2.779296 16 17 18 19 20 16 H 0.000000 17 H 2.499799 0.000000 18 H 4.312843 2.519677 0.000000 19 H 4.968944 4.306895 2.453257 0.000000 20 H 3.902067 4.086402 3.598255 2.497167 0.000000 21 H 2.518832 4.325989 4.990247 4.323509 2.777309 22 H 4.292021 4.973616 4.320960 2.543647 1.804866 23 H 4.040718 3.882117 2.763737 1.814576 3.099169 21 22 23 21 H 0.000000 22 H 2.445215 0.000000 23 H 3.563444 2.481699 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.516643 -0.794176 0.012896 2 6 0 -1.397651 -0.982723 -0.962638 3 6 0 -0.818073 0.217393 -1.168707 4 6 0 -1.537207 1.227629 -0.328919 5 8 0 -2.557774 0.565123 0.381285 6 1 0 -1.158542 -1.964337 -1.373148 7 1 0 0.054139 0.489278 -1.750570 8 8 0 -1.418382 2.423797 -0.140037 9 8 0 -3.339630 -1.529529 0.525181 10 6 0 3.016312 -0.834023 -0.744210 11 6 0 1.993844 -1.590274 -0.042380 12 6 0 1.348137 -1.021559 0.994438 13 6 0 1.726566 0.339832 1.470250 14 6 0 2.135566 1.210232 0.291828 15 6 0 3.115258 0.493838 -0.568643 16 1 0 3.708053 -1.389171 -1.394370 17 1 0 1.783578 -2.616290 -0.374776 18 1 0 0.571711 -1.552822 1.561505 19 1 0 0.909154 0.824751 2.063248 20 1 0 1.227924 1.431989 -0.337896 21 1 0 3.890161 1.100195 -1.056120 22 1 0 2.528433 2.191888 0.656473 23 1 0 2.615031 0.212366 2.150738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3403765 0.5103379 0.4369049 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 438.8082419992 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.010805 -0.002390 -0.000078 Ang= 1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.891681673500E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9981 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 0.000144749 -0.000606698 0.000032626 2 6 0.000308356 -0.001730396 0.000841067 3 6 0.006027869 -0.000303256 -0.000325293 4 6 0.000379751 -0.000523323 0.000177277 5 8 0.000507896 0.000101711 0.001374939 6 1 -0.000409489 0.000014791 0.000318131 7 1 -0.006773961 -0.001425126 0.001088775 8 8 -0.000099724 0.000143804 0.000253964 9 8 0.000230837 -0.000107943 -0.000032722 10 6 -0.002648055 -0.001946058 -0.003280861 11 6 0.002819692 0.003013732 0.001392767 12 6 0.001418158 0.000232559 -0.003223122 13 6 -0.002403398 -0.002901281 -0.002021502 14 6 0.001745810 0.001135879 0.000098843 15 6 -0.000598722 0.002552670 0.002011141 16 1 0.000202694 -0.000605523 0.000082004 17 1 -0.000594356 0.000142170 0.000230692 18 1 0.000395252 0.000490984 -0.000571571 19 1 -0.001709921 -0.001830323 0.000123404 20 1 0.000772031 0.002436183 0.001519317 21 1 -0.000634019 -0.000765104 0.000685835 22 1 -0.001155636 0.000872162 -0.001813863 23 1 0.002074185 0.001608385 0.001038152 ------------------------------------------------------------------- Cartesian Forces: Max 0.006773961 RMS 0.001748305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012121064 RMS 0.001915621 Search for a saddle point. Step number 20 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19839 -0.00039 0.01328 0.01585 0.01993 Eigenvalues --- 0.02307 0.02512 0.02956 0.03362 0.03516 Eigenvalues --- 0.04037 0.04157 0.04528 0.04802 0.04861 Eigenvalues --- 0.05799 0.06494 0.06941 0.07352 0.07609 Eigenvalues --- 0.08294 0.08531 0.09887 0.11356 0.11982 Eigenvalues --- 0.12553 0.13809 0.13930 0.15097 0.15756 Eigenvalues --- 0.17466 0.18550 0.19213 0.21949 0.24468 Eigenvalues --- 0.26025 0.29243 0.31414 0.31546 0.32386 Eigenvalues --- 0.32656 0.33021 0.35367 0.35898 0.36153 Eigenvalues --- 0.36556 0.37399 0.38332 0.38375 0.41048 Eigenvalues --- 0.41764 0.43311 0.46020 0.49001 0.58446 Eigenvalues --- 0.66404 0.73188 0.77730 0.85397 1.18573 Eigenvalues --- 1.20098 2.17413 8.69258 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 0.54449 0.52364 0.39600 -0.21411 -0.20794 A16 A15 D22 D23 A14 1 0.19000 -0.16909 -0.14756 -0.12147 0.09189 RFO step: Lambda0=5.661750191D-08 Lambda=-1.26317033D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.05520681 RMS(Int)= 0.00781521 Iteration 2 RMS(Cart)= 0.01680446 RMS(Int)= 0.00033551 Iteration 3 RMS(Cart)= 0.00002818 RMS(Int)= 0.00033541 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82788 0.00068 0.00000 -0.00103 -0.00103 2.82685 R2 2.66250 0.00072 0.00000 -0.00041 -0.00041 2.66208 R3 2.29933 0.00025 0.00000 0.00007 0.00007 2.29940 R4 2.54844 0.00091 0.00000 0.00074 0.00075 2.54918 R5 2.06080 -0.00009 0.00000 0.00026 0.00026 2.06106 R6 2.83016 0.00076 0.00000 -0.00009 -0.00009 2.83007 R7 2.04688 0.00791 0.00000 -0.00169 -0.00169 2.04519 R8 2.66234 0.00039 0.00000 -0.00034 -0.00035 2.66199 R9 2.29943 0.00027 0.00000 0.00023 0.00023 2.29966 R10 6.41905 0.00499 0.00000 -0.28497 -0.28497 6.13408 R11 2.74493 0.00090 0.00000 -0.00552 -0.00523 2.73970 R12 2.53803 0.00374 0.00000 -0.00323 -0.00296 2.53507 R13 2.07819 -0.00001 0.00000 -0.00002 -0.00002 2.07817 R14 2.54613 -0.00095 0.00000 0.00045 0.00050 2.54664 R15 2.07647 -0.00024 0.00000 0.00041 0.00041 2.07689 R16 2.81753 -0.00048 0.00000 0.00107 0.00085 2.81838 R17 2.07581 0.00021 0.00000 0.00149 0.00149 2.07730 R18 2.87434 0.00067 0.00000 0.00097 0.00064 2.87498 R19 2.11696 -0.00165 0.00000 0.00463 0.00463 2.12160 R20 2.12851 0.00026 0.00000 -0.00079 -0.00079 2.12772 R21 2.81146 0.00051 0.00000 -0.00297 -0.00297 2.80848 R22 2.12923 -0.00016 0.00000 0.00167 0.00167 2.13090 R23 2.11359 0.00033 0.00000 0.00099 0.00099 2.11458 R24 2.07507 0.00025 0.00000 0.00087 0.00087 2.07594 A1 1.89003 0.00002 0.00000 -0.00040 -0.00041 1.88962 A2 2.35194 0.00003 0.00000 0.00045 0.00045 2.35239 A3 2.04119 -0.00005 0.00000 -0.00007 -0.00007 2.04112 A4 1.88478 0.00026 0.00000 0.00074 0.00072 1.88551 A5 2.12088 0.00028 0.00000 -0.00007 -0.00007 2.12082 A6 2.27744 -0.00054 0.00000 -0.00073 -0.00073 2.27671 A7 1.88414 -0.00060 0.00000 -0.00090 -0.00095 1.88319 A8 2.28040 0.00057 0.00000 -0.00036 -0.00038 2.28002 A9 2.11596 0.00017 0.00000 0.00026 0.00023 2.11620 A10 1.88946 0.00059 0.00000 0.00011 0.00007 1.88954 A11 2.35076 -0.00036 0.00000 0.00082 0.00082 2.35158 A12 2.04290 -0.00023 0.00000 -0.00084 -0.00084 2.04206 A13 1.87625 -0.00028 0.00000 0.00030 0.00026 1.87651 A14 2.03228 0.01212 0.00000 0.02231 0.02231 2.05459 A15 1.29962 0.00257 0.00000 0.03401 0.03441 1.33403 A16 1.28472 0.00303 0.00000 0.02303 0.02342 1.30814 A17 2.17734 -0.00425 0.00000 -0.05165 -0.05192 2.12542 A18 2.09837 0.00034 0.00000 0.00347 0.00266 2.10103 A19 2.05511 0.00003 0.00000 0.00010 0.00060 2.05571 A20 2.12943 -0.00043 0.00000 -0.00387 -0.00365 2.12578 A21 2.08219 0.00073 0.00000 0.00373 0.00304 2.08523 A22 2.06539 -0.00096 0.00000 0.00262 0.00288 2.06827 A23 2.13555 0.00021 0.00000 -0.00653 -0.00625 2.12930 A24 2.10523 -0.00150 0.00000 0.02160 0.02047 2.12570 A25 2.13158 0.00112 0.00000 -0.00965 -0.00909 2.12249 A26 2.04459 0.00037 0.00000 -0.01172 -0.01116 2.03343 A27 1.92145 0.00326 0.00000 0.01654 0.01468 1.93613 A28 1.95949 -0.00092 0.00000 -0.00877 -0.00819 1.95129 A29 1.86469 -0.00074 0.00000 -0.00298 -0.00245 1.86224 A30 1.93758 -0.00149 0.00000 -0.00615 -0.00546 1.93212 A31 1.89728 -0.00027 0.00000 -0.00001 0.00032 1.89761 A32 1.88046 0.00013 0.00000 0.00134 0.00107 1.88154 A33 1.92795 -0.00139 0.00000 0.02445 0.02314 1.95109 A34 1.90606 0.00010 0.00000 -0.00164 -0.00155 1.90451 A35 1.92209 0.00094 0.00000 -0.00834 -0.00773 1.91436 A36 1.87757 0.00113 0.00000 -0.00915 -0.00876 1.86880 A37 1.96047 -0.00026 0.00000 -0.00418 -0.00382 1.95665 A38 1.86756 -0.00047 0.00000 -0.00206 -0.00229 1.86527 A39 2.09805 -0.00051 0.00000 0.00964 0.00905 2.10711 A40 2.14112 -0.00003 0.00000 -0.00327 -0.00302 2.13810 A41 2.04380 0.00056 0.00000 -0.00666 -0.00642 2.03737 D1 -0.01173 0.00030 0.00000 0.00052 0.00052 -0.01121 D2 3.11768 0.00075 0.00000 -0.00427 -0.00427 3.11341 D3 3.13837 -0.00015 0.00000 0.00441 0.00441 -3.14041 D4 -0.01541 0.00030 0.00000 -0.00038 -0.00038 -0.01579 D5 0.01444 -0.00018 0.00000 0.00979 0.00979 0.02422 D6 -3.13393 0.00017 0.00000 0.00669 0.00669 -3.12723 D7 0.00418 -0.00028 0.00000 -0.01001 -0.01001 -0.00583 D8 3.06605 0.00174 0.00000 -0.02491 -0.02491 3.04115 D9 -3.12375 -0.00080 0.00000 -0.00465 -0.00466 -3.12841 D10 -0.06188 0.00122 0.00000 -0.01955 -0.01955 -0.08143 D11 0.00467 0.00019 0.00000 0.01638 0.01637 0.02105 D12 3.13368 0.00082 0.00000 0.02535 0.02535 -3.12416 D13 -3.06620 -0.00163 0.00000 0.02962 0.02961 -3.03659 D14 0.06280 -0.00100 0.00000 0.03859 0.03859 0.10139 D15 -1.10136 -0.00191 0.00000 0.01673 0.01673 -1.08462 D16 1.95152 0.00032 0.00000 0.00011 0.00010 1.95162 D17 -0.01195 0.00001 0.00000 -0.01574 -0.01574 -0.02769 D18 3.13970 -0.00050 0.00000 -0.02291 -0.02291 3.11679 D19 0.24080 -0.00287 0.00000 0.01204 0.01263 0.25343 D20 -2.00699 0.00006 0.00000 0.04196 0.04161 -1.96538 D21 2.21797 -0.00118 0.00000 0.03399 0.03374 2.25171 D22 -1.30182 -0.00473 0.00000 -0.00591 -0.00575 -1.30756 D23 1.85088 -0.00390 0.00000 0.01203 0.01222 1.86310 D24 -0.25575 0.00123 0.00000 0.05084 0.05102 -0.20473 D25 2.89695 0.00205 0.00000 0.06878 0.06899 2.96594 D26 2.86107 -0.00107 0.00000 0.03726 0.03716 2.89823 D27 -0.26942 -0.00024 0.00000 0.05520 0.05513 -0.21428 D28 0.99922 0.00478 0.00000 0.01873 0.01877 1.01799 D29 -2.11938 0.00356 0.00000 0.03454 0.03443 -2.08495 D30 -0.05427 -0.00096 0.00000 -0.04372 -0.04386 -0.09813 D31 3.11032 -0.00218 0.00000 -0.02791 -0.02820 3.08211 D32 3.11317 0.00142 0.00000 -0.02962 -0.02950 3.08367 D33 -0.00542 0.00020 0.00000 -0.01380 -0.01384 -0.01926 D34 -0.05964 -0.00011 0.00000 0.02189 0.02206 -0.03757 D35 -3.13504 0.00019 0.00000 0.01814 0.01812 -3.11692 D36 3.07038 -0.00098 0.00000 0.00325 0.00351 3.07389 D37 -0.00502 -0.00068 0.00000 -0.00049 -0.00044 -0.00546 D38 0.61849 -0.00001 0.00000 -0.09380 -0.09402 0.52447 D39 2.78659 -0.00018 0.00000 -0.09580 -0.09617 2.69042 D40 -1.43877 -0.00100 0.00000 -0.10094 -0.10092 -1.53968 D41 -2.58609 -0.00026 0.00000 -0.09024 -0.09027 -2.67636 D42 -0.41799 -0.00044 0.00000 -0.09224 -0.09242 -0.51041 D43 1.63984 -0.00126 0.00000 -0.09738 -0.09717 1.54267 D44 -0.85528 0.00044 0.00000 0.09535 0.09535 -0.75993 D45 1.20632 0.00105 0.00000 0.09770 0.09753 1.30385 D46 -3.03089 0.00109 0.00000 0.08939 0.08942 -2.94147 D47 -3.03600 0.00033 0.00000 0.09906 0.09922 -2.93677 D48 -0.97439 0.00095 0.00000 0.10141 0.10140 -0.87299 D49 1.07158 0.00098 0.00000 0.09310 0.09329 1.16488 D50 1.18172 0.00123 0.00000 0.10106 0.10093 1.28265 D51 -3.03986 0.00184 0.00000 0.10342 0.10311 -2.93675 D52 -0.99388 0.00187 0.00000 0.09511 0.09500 -0.89888 D53 0.61735 -0.00129 0.00000 -0.02663 -0.02715 0.59020 D54 -2.54599 -0.00015 0.00000 -0.04155 -0.04190 -2.58789 D55 -1.46162 -0.00130 0.00000 -0.03306 -0.03314 -1.49476 D56 1.65823 -0.00016 0.00000 -0.04799 -0.04790 1.61033 D57 2.77087 -0.00129 0.00000 -0.02241 -0.02279 2.74808 D58 -0.39247 -0.00015 0.00000 -0.03733 -0.03754 -0.43001 Item Value Threshold Converged? Maximum Force 0.012121 0.000450 NO RMS Force 0.001916 0.000300 NO Maximum Displacement 0.219278 0.001800 NO RMS Displacement 0.063291 0.001200 NO Predicted change in Energy=-6.711131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098989 -0.698087 6.675797 2 6 0 -0.316747 -0.784056 6.200371 3 6 0 -1.019293 0.198541 6.800913 4 6 0 -0.084016 0.952721 7.694952 5 8 0 1.199605 0.386237 7.569438 6 1 0 -0.630107 -1.536629 5.475806 7 1 0 -2.043303 0.519613 6.660844 8 8 0 -0.199811 1.895755 8.455340 9 8 0 2.117349 -1.325949 6.453729 10 6 0 -2.882883 1.656445 3.738628 11 6 0 -1.610625 1.004545 3.497234 12 6 0 -0.472487 1.600307 3.904413 13 6 0 -0.477687 2.940667 4.558434 14 6 0 -1.769437 3.163663 5.330595 15 6 0 -2.957825 2.715236 4.558975 16 1 0 -3.763664 1.276725 3.200649 17 1 0 -1.606097 0.046201 2.959233 18 1 0 0.512413 1.148549 3.719312 19 1 0 0.413487 3.082105 5.226460 20 1 0 -1.742118 2.555404 6.279702 21 1 0 -3.892097 3.268941 4.724303 22 1 0 -1.845852 4.237669 5.635241 23 1 0 -0.413707 3.703692 3.732938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495905 0.000000 3 C 2.303631 1.348970 0.000000 4 C 2.272300 2.303113 1.497610 0.000000 5 O 1.408715 2.354412 2.355710 1.408666 0.000000 6 H 2.265591 1.090667 2.217699 3.379302 3.380614 7 H 3.370017 2.211918 1.082267 2.257381 3.370428 8 O 3.403186 3.504276 2.507830 1.216927 2.240945 9 O 1.216791 2.506524 3.504730 3.402790 2.240232 10 C 5.479607 4.312920 3.869889 4.897079 5.740666 11 C 4.510457 3.490008 3.451610 4.466996 4.986235 12 C 3.928451 3.313739 3.263995 3.865032 4.207407 13 C 4.495517 4.073748 3.583477 3.734255 4.290055 14 C 4.995053 4.295498 3.393597 3.649534 4.641307 15 C 5.708717 4.681294 3.888180 4.604301 5.636608 16 H 6.294595 5.012622 4.653596 5.817521 6.671831 17 H 4.656641 3.585628 3.889223 5.056239 5.407549 18 H 3.534818 3.252402 3.570001 4.024896 3.984573 19 H 4.106135 4.053264 3.584230 3.297763 3.657217 20 H 4.337509 3.631800 2.519710 2.705703 3.875880 21 H 6.667577 5.602561 4.689634 5.356409 6.506167 22 H 5.840936 5.279702 4.284454 4.258798 5.277258 23 H 5.506753 5.122256 4.697370 4.834677 5.322313 6 7 8 9 10 6 H 0.000000 7 H 2.762167 0.000000 8 O 4.565527 2.917609 0.000000 9 O 2.923907 4.556317 4.444666 0.000000 10 C 4.276507 3.246017 5.431714 6.424077 0.000000 11 C 3.366559 3.229674 5.231392 5.298099 1.449788 12 C 3.512049 3.351608 4.568652 4.665752 2.416742 13 C 4.572853 3.568303 4.044124 5.341383 2.847152 14 C 4.838585 2.972468 3.719591 6.043605 2.458826 15 C 4.933275 3.174108 4.843537 6.758599 1.341501 16 H 4.786489 3.937742 6.379344 7.207132 1.099720 17 H 3.129065 3.757286 5.967050 5.287566 2.197846 18 H 3.405995 3.947133 4.847220 4.021939 3.433128 19 H 4.741726 3.828791 3.494171 4.882651 3.887442 20 H 4.315964 2.092947 2.747226 5.476374 2.926863 21 H 5.856521 3.837582 5.425795 7.759985 2.142478 22 H 5.903047 3.861966 4.018329 6.879733 3.366792 23 H 5.526787 4.622399 5.061173 6.253498 3.207504 11 12 13 14 15 11 C 0.000000 12 C 1.347622 0.000000 13 C 2.481585 1.491421 0.000000 14 C 2.836939 2.481966 1.521374 0.000000 15 C 2.422541 2.801503 2.490362 1.486186 0.000000 16 H 2.190347 3.381099 3.925548 3.474787 2.136291 17 H 1.099040 2.143288 3.494094 3.920282 3.392653 18 H 2.139473 1.099262 2.212716 3.444381 3.898986 19 H 3.376908 2.174508 1.122700 2.186928 3.456280 20 H 3.188194 2.857651 2.170248 1.127621 2.112910 21 H 3.440684 3.892338 3.434163 2.210058 1.098539 22 H 3.883232 3.440577 2.171083 1.118989 2.170859 23 H 2.962020 2.111181 1.125941 2.163826 2.851652 16 17 18 19 20 16 H 0.000000 17 H 2.495509 0.000000 18 H 4.309324 2.506188 0.000000 19 H 4.981154 4.293688 2.453553 0.000000 20 H 3.899004 4.164147 3.690223 2.456291 0.000000 21 H 2.511363 4.327508 4.990570 4.338793 2.747874 22 H 4.286307 4.978645 4.332997 2.570416 1.804468 23 H 4.170817 3.923985 2.717838 1.816928 3.093420 21 22 23 21 H 0.000000 22 H 2.440360 0.000000 23 H 3.642940 2.440272 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.472635 -0.784685 0.007997 2 6 0 -1.355331 -0.980096 -0.967286 3 6 0 -0.765094 0.215639 -1.171144 4 6 0 -1.485347 1.232124 -0.339982 5 8 0 -2.502738 0.574094 0.378525 6 1 0 -1.121346 -1.963596 -1.376593 7 1 0 0.120537 0.477412 -1.735445 8 8 0 -1.375020 2.431811 -0.168257 9 8 0 -3.299607 -1.514731 0.521546 10 6 0 2.949706 -0.796738 -0.782045 11 6 0 1.963606 -1.594760 -0.080153 12 6 0 1.322043 -1.071430 0.983148 13 6 0 1.630849 0.295927 1.492373 14 6 0 2.095585 1.204123 0.363755 15 6 0 3.058932 0.517434 -0.535782 16 1 0 3.619325 -1.312014 -1.485952 17 1 0 1.783749 -2.624319 -0.420080 18 1 0 0.584884 -1.652963 1.554804 19 1 0 0.755410 0.747959 2.030638 20 1 0 1.206345 1.496681 -0.264888 21 1 0 3.828734 1.144202 -1.006268 22 1 0 2.517201 2.149089 0.789684 23 1 0 2.470195 0.182932 2.234311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3306764 0.5288605 0.4510864 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 440.7918128316 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.006814 0.003085 0.000855 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.894741588871E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9981 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 0.000294508 -0.000755986 0.000048655 2 6 -0.000178111 -0.001683510 0.000598345 3 6 0.007193067 -0.000581835 -0.000468031 4 6 0.000321266 -0.000538046 0.000619743 5 8 0.000766326 -0.000016374 0.001927507 6 1 -0.000408413 0.000096002 0.000333132 7 1 -0.007657664 -0.001586994 0.001166013 8 8 -0.000113848 0.000387345 -0.000106569 9 8 0.000240097 -0.000128778 -0.000013057 10 6 -0.003352769 -0.001933124 -0.004750869 11 6 0.004927831 0.003862447 0.001389120 12 6 0.001664955 0.000128253 -0.001729797 13 6 -0.004335117 -0.004092742 -0.003745990 14 6 0.002846980 0.000711250 0.000766253 15 6 -0.000429221 0.003824499 0.003508032 16 1 0.000152947 -0.000586657 -0.000395915 17 1 -0.000851044 -0.000037239 0.000477589 18 1 0.000507357 0.000400942 -0.000392040 19 1 -0.002670690 -0.001469899 -0.000862709 20 1 0.000955347 0.002460530 0.001456160 21 1 -0.000758041 -0.000792140 0.000832617 22 1 -0.001247428 0.000847531 -0.001609509 23 1 0.002131665 0.001484526 0.000951318 ------------------------------------------------------------------- Cartesian Forces: Max 0.007657664 RMS 0.002187767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014046042 RMS 0.002224514 Search for a saddle point. Step number 21 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.19884 0.00269 0.01312 0.01431 0.01957 Eigenvalues --- 0.02165 0.02525 0.02887 0.03311 0.03473 Eigenvalues --- 0.04026 0.04216 0.04536 0.04797 0.05113 Eigenvalues --- 0.05868 0.06508 0.07047 0.07363 0.07670 Eigenvalues --- 0.08305 0.08557 0.09938 0.11382 0.11997 Eigenvalues --- 0.12674 0.13819 0.14306 0.15587 0.15788 Eigenvalues --- 0.18033 0.18892 0.19775 0.22170 0.24586 Eigenvalues --- 0.26098 0.29256 0.31422 0.31643 0.32459 Eigenvalues --- 0.32685 0.33034 0.35451 0.36092 0.36207 Eigenvalues --- 0.36629 0.37418 0.38373 0.38572 0.41197 Eigenvalues --- 0.41778 0.43433 0.46159 0.49338 0.58557 Eigenvalues --- 0.66971 0.73695 0.77818 0.85706 1.18575 Eigenvalues --- 1.20099 2.18719 8.72525 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 0.54334 0.51984 0.40188 -0.21415 -0.20825 A16 A15 D22 D23 A14 1 0.18837 -0.16771 -0.14905 -0.12303 0.09235 RFO step: Lambda0=2.813853939D-07 Lambda=-9.21158206D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01491169 RMS(Int)= 0.00012087 Iteration 2 RMS(Cart)= 0.00016539 RMS(Int)= 0.00005525 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82685 0.00103 0.00000 0.00179 0.00179 2.82864 R2 2.66208 0.00101 0.00000 0.00053 0.00053 2.66262 R3 2.29940 0.00027 0.00000 -0.00009 -0.00009 2.29931 R4 2.54918 0.00068 0.00000 -0.00114 -0.00114 2.54805 R5 2.06106 -0.00017 0.00000 -0.00095 -0.00095 2.06011 R6 2.83007 0.00101 0.00000 0.00193 0.00193 2.83201 R7 2.04519 0.00901 0.00000 0.01178 0.01178 2.05697 R8 2.66199 0.00060 0.00000 0.00147 0.00147 2.66346 R9 2.29966 0.00024 0.00000 -0.00013 -0.00013 2.29953 R10 6.13408 0.00550 0.00000 0.00394 0.00394 6.13802 R11 2.73970 0.00183 0.00000 0.00437 0.00435 2.74405 R12 2.53507 0.00515 0.00000 0.00483 0.00483 2.53989 R13 2.07817 0.00027 0.00000 0.00091 0.00091 2.07908 R14 2.54664 -0.00218 0.00000 -0.00486 -0.00488 2.54175 R15 2.07689 -0.00020 0.00000 0.00006 0.00006 2.07694 R16 2.81838 -0.00193 0.00000 -0.00895 -0.00895 2.80943 R17 2.07730 0.00036 0.00000 0.00030 0.00030 2.07760 R18 2.87498 0.00002 0.00000 -0.00012 -0.00010 2.87488 R19 2.12160 -0.00282 0.00000 -0.00473 -0.00473 2.11686 R20 2.12772 0.00043 0.00000 0.00101 0.00101 2.12873 R21 2.80848 0.00006 0.00000 0.00053 0.00056 2.80904 R22 2.13090 -0.00008 0.00000 -0.00050 -0.00050 2.13040 R23 2.11458 0.00046 0.00000 0.00047 0.00047 2.11505 R24 2.07594 0.00037 0.00000 0.00040 0.00040 2.07634 A1 1.88962 0.00011 0.00000 0.00062 0.00062 1.89023 A2 2.35239 -0.00001 0.00000 -0.00014 -0.00014 2.35225 A3 2.04112 -0.00009 0.00000 -0.00045 -0.00045 2.04066 A4 1.88551 0.00022 0.00000 -0.00017 -0.00017 1.88534 A5 2.12082 0.00035 0.00000 -0.00153 -0.00154 2.11928 A6 2.27671 -0.00055 0.00000 0.00166 0.00166 2.27837 A7 1.88319 -0.00050 0.00000 0.00030 0.00029 1.88348 A8 2.28002 0.00059 0.00000 -0.00498 -0.00499 2.27503 A9 2.11620 0.00010 0.00000 0.00536 0.00535 2.12155 A10 1.88954 0.00066 0.00000 0.00002 0.00002 1.88956 A11 2.35158 -0.00051 0.00000 -0.00037 -0.00038 2.35121 A12 2.04206 -0.00015 0.00000 0.00033 0.00032 2.04238 A13 1.87651 -0.00048 0.00000 -0.00080 -0.00080 1.87571 A14 2.05459 0.01405 0.00000 -0.00600 -0.00600 2.04859 A15 1.33403 0.00279 0.00000 0.00651 0.00649 1.34051 A16 1.30814 0.00296 0.00000 0.00658 0.00651 1.31465 A17 2.12542 -0.00451 0.00000 -0.01121 -0.01121 2.11421 A18 2.10103 -0.00008 0.00000 0.00605 0.00599 2.10701 A19 2.05571 0.00017 0.00000 -0.00662 -0.00660 2.04910 A20 2.12578 -0.00017 0.00000 0.00056 0.00060 2.12638 A21 2.08523 0.00089 0.00000 0.00018 0.00011 2.08535 A22 2.06827 -0.00126 0.00000 -0.01045 -0.01041 2.05786 A23 2.12930 0.00035 0.00000 0.01030 0.01033 2.13963 A24 2.12570 -0.00210 0.00000 -0.01163 -0.01168 2.11402 A25 2.12249 0.00144 0.00000 0.00747 0.00748 2.12997 A26 2.03343 0.00062 0.00000 0.00465 0.00465 2.03808 A27 1.93613 0.00449 0.00000 0.02381 0.02379 1.95992 A28 1.95129 -0.00147 0.00000 -0.01166 -0.01152 1.93977 A29 1.86224 -0.00087 0.00000 0.00413 0.00376 1.86600 A30 1.93212 -0.00224 0.00000 -0.02470 -0.02462 1.90750 A31 1.89761 -0.00012 0.00000 0.00877 0.00849 1.90610 A32 1.88154 0.00017 0.00000 0.00077 0.00083 1.88237 A33 1.95109 -0.00221 0.00000 -0.01345 -0.01340 1.93769 A34 1.90451 0.00006 0.00000 -0.00389 -0.00386 1.90065 A35 1.91436 0.00144 0.00000 0.01356 0.01353 1.92789 A36 1.86880 0.00189 0.00000 0.00797 0.00789 1.87669 A37 1.95665 -0.00046 0.00000 -0.00025 -0.00020 1.95645 A38 1.86527 -0.00064 0.00000 -0.00391 -0.00390 1.86137 A39 2.10711 -0.00075 0.00000 -0.00328 -0.00333 2.10378 A40 2.13810 0.00007 0.00000 -0.00169 -0.00167 2.13643 A41 2.03737 0.00073 0.00000 0.00512 0.00514 2.04251 D1 -0.01121 0.00023 0.00000 -0.00089 -0.00090 -0.01211 D2 3.11341 0.00085 0.00000 -0.00332 -0.00332 3.11009 D3 -3.14041 -0.00026 0.00000 -0.00382 -0.00382 3.13895 D4 -0.01579 0.00036 0.00000 -0.00625 -0.00625 -0.02204 D5 0.02422 -0.00023 0.00000 0.00128 0.00129 0.02551 D6 -3.12723 0.00016 0.00000 0.00362 0.00362 -3.12362 D7 -0.00583 -0.00013 0.00000 0.00014 0.00014 -0.00570 D8 3.04115 0.00218 0.00000 0.00900 0.00897 3.05012 D9 -3.12841 -0.00084 0.00000 0.00290 0.00291 -3.12550 D10 -0.08143 0.00147 0.00000 0.01176 0.01174 -0.06969 D11 0.02105 0.00000 0.00000 0.00066 0.00066 0.02171 D12 -3.12416 0.00065 0.00000 -0.00580 -0.00578 -3.12995 D13 -3.03659 -0.00209 0.00000 -0.00657 -0.00660 -3.04319 D14 0.10139 -0.00143 0.00000 -0.01302 -0.01304 0.08834 D15 -1.08462 -0.00210 0.00000 -0.00986 -0.00986 -1.09449 D16 1.95162 0.00045 0.00000 -0.00032 -0.00032 1.95130 D17 -0.02769 0.00015 0.00000 -0.00119 -0.00120 -0.02889 D18 3.11679 -0.00037 0.00000 0.00396 0.00395 3.12074 D19 0.25343 -0.00317 0.00000 -0.00166 -0.00165 0.25178 D20 -1.96538 -0.00013 0.00000 -0.00192 -0.00195 -1.96733 D21 2.25171 -0.00145 0.00000 -0.00593 -0.00592 2.24579 D22 -1.30756 -0.00520 0.00000 -0.01855 -0.01858 -1.32615 D23 1.86310 -0.00425 0.00000 -0.01984 -0.01987 1.84324 D24 -0.20473 0.00084 0.00000 -0.00842 -0.00849 -0.21322 D25 2.96594 0.00179 0.00000 -0.00971 -0.00978 2.95617 D26 2.89823 -0.00141 0.00000 -0.00882 -0.00885 2.88938 D27 -0.21428 -0.00046 0.00000 -0.01011 -0.01014 -0.22442 D28 1.01799 0.00541 0.00000 0.00319 0.00316 1.02114 D29 -2.08495 0.00390 0.00000 -0.00164 -0.00162 -2.08657 D30 -0.09813 -0.00059 0.00000 -0.00688 -0.00690 -0.10503 D31 3.08211 -0.00209 0.00000 -0.01170 -0.01167 3.07044 D32 3.08367 0.00174 0.00000 -0.00631 -0.00636 3.07731 D33 -0.01926 0.00024 0.00000 -0.01114 -0.01114 -0.03041 D34 -0.03757 -0.00032 0.00000 0.02241 0.02232 -0.01525 D35 -3.11692 0.00040 0.00000 0.01243 0.01238 -3.10454 D36 3.07389 -0.00133 0.00000 0.02338 0.02330 3.09719 D37 -0.00546 -0.00061 0.00000 0.01340 0.01336 0.00790 D38 0.52447 0.00103 0.00000 -0.01431 -0.01425 0.51022 D39 2.69042 0.00038 0.00000 -0.03736 -0.03732 2.65310 D40 -1.53968 -0.00075 0.00000 -0.04031 -0.04035 -1.58003 D41 -2.67636 0.00038 0.00000 -0.00468 -0.00467 -2.68103 D42 -0.51041 -0.00028 0.00000 -0.02773 -0.02774 -0.53815 D43 1.54267 -0.00141 0.00000 -0.03068 -0.03077 1.51190 D44 -0.75993 -0.00053 0.00000 0.00077 0.00069 -0.75925 D45 1.30385 0.00050 0.00000 -0.00005 -0.00009 1.30376 D46 -2.94147 0.00058 0.00000 0.00071 0.00066 -2.94081 D47 -2.93677 -0.00027 0.00000 0.01654 0.01655 -2.92023 D48 -0.87299 0.00076 0.00000 0.01573 0.01577 -0.85722 D49 1.16488 0.00084 0.00000 0.01649 0.01652 1.18140 D50 1.28265 0.00092 0.00000 0.02477 0.02484 1.30750 D51 -2.93675 0.00195 0.00000 0.02396 0.02406 -2.91269 D52 -0.89888 0.00203 0.00000 0.02472 0.02482 -0.87407 D53 0.59020 -0.00145 0.00000 0.00097 0.00099 0.59119 D54 -2.58789 -0.00005 0.00000 0.00538 0.00539 -2.58251 D55 -1.49476 -0.00144 0.00000 0.00846 0.00850 -1.48626 D56 1.61033 -0.00003 0.00000 0.01288 0.01290 1.62322 D57 2.74808 -0.00157 0.00000 0.00846 0.00851 2.75659 D58 -0.43001 -0.00016 0.00000 0.01288 0.01290 -0.41711 Item Value Threshold Converged? Maximum Force 0.014046 0.000450 NO RMS Force 0.002225 0.000300 NO Maximum Displacement 0.057214 0.001800 NO RMS Displacement 0.014868 0.001200 NO Predicted change in Energy=-4.665479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096958 -0.713502 6.682589 2 6 0 -0.320537 -0.791638 6.208066 3 6 0 -1.016245 0.195458 6.807840 4 6 0 -0.075243 0.945843 7.700778 5 8 0 1.205868 0.372020 7.574245 6 1 0 -0.636750 -1.542016 5.483221 7 1 0 -2.047208 0.515881 6.668990 8 8 0 -0.184322 1.893605 8.456159 9 8 0 2.110532 -1.349783 6.462873 10 6 0 -2.876079 1.654300 3.742023 11 6 0 -1.599551 1.007140 3.496631 12 6 0 -0.464031 1.614310 3.885308 13 6 0 -0.491818 2.946300 4.545057 14 6 0 -1.774864 3.175002 5.329850 15 6 0 -2.960550 2.719022 4.557936 16 1 0 -3.753749 1.262280 3.206806 17 1 0 -1.604754 0.042093 2.970688 18 1 0 0.526435 1.178825 3.690237 19 1 0 0.387360 3.077981 5.226632 20 1 0 -1.734746 2.569283 6.279814 21 1 0 -3.898727 3.269726 4.712219 22 1 0 -1.859622 4.247923 5.637008 23 1 0 -0.414272 3.718242 3.728336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496853 0.000000 3 C 2.303806 1.348369 0.000000 4 C 2.272485 2.303737 1.498634 0.000000 5 O 1.408995 2.355941 2.357189 1.409443 0.000000 6 H 2.265097 1.090164 2.217532 3.379689 3.380999 7 H 3.375996 2.214374 1.088501 2.266738 3.379747 8 O 3.403562 3.504713 2.508536 1.216861 2.241790 9 O 1.216742 2.507299 3.504784 3.402929 2.240127 10 C 5.480734 4.312167 3.871232 4.900851 5.743907 11 C 4.514654 3.496192 3.458783 4.472373 4.990059 12 C 3.959820 3.347295 3.295342 3.893048 4.235576 13 C 4.526301 4.094767 3.600325 3.759513 4.322619 14 C 5.019734 4.315156 3.411399 3.671398 4.666774 15 C 5.723613 4.692263 3.900098 4.620240 5.653811 16 H 6.286028 5.001308 4.647524 5.816126 6.668200 17 H 4.652782 3.581192 3.885048 5.052714 5.403812 18 H 3.586164 3.307499 3.614737 4.062111 4.024684 19 H 4.122946 4.054415 3.574810 3.298698 3.674706 20 H 4.354016 3.647044 2.535764 2.721883 3.892394 21 H 6.686205 5.615665 4.706533 5.380609 6.530298 22 H 5.869442 5.300196 4.301698 4.283327 5.307800 23 H 5.536406 5.147511 4.717598 4.856072 5.349119 6 7 8 9 10 6 H 0.000000 7 H 2.762314 0.000000 8 O 4.565802 2.926165 0.000000 9 O 2.923051 4.561797 4.445123 0.000000 10 C 4.273501 3.248101 5.433774 6.426028 0.000000 11 C 3.372199 3.241233 5.233126 5.302678 1.452088 12 C 3.541970 3.385540 4.587911 4.696602 2.416631 13 C 4.587607 3.582913 4.061950 5.376484 2.828220 14 C 4.854801 2.989715 3.734382 6.070727 2.458944 15 C 4.940916 3.185055 4.856429 6.774942 1.344054 16 H 4.770936 3.931426 6.379270 7.198239 1.100200 17 H 3.123981 3.754687 5.961218 5.285455 2.193271 18 H 3.459880 3.992005 4.871355 4.073173 3.435966 19 H 4.739094 3.817312 3.487035 4.909451 3.857586 20 H 4.329311 2.113185 2.756235 5.493519 2.929201 21 H 5.864112 3.852368 5.450468 7.779194 2.143989 22 H 5.919668 3.876637 4.036961 6.912199 3.369130 23 H 5.549724 4.644249 5.072918 6.287863 3.212559 11 12 13 14 15 11 C 0.000000 12 C 1.345039 0.000000 13 C 2.467105 1.486687 0.000000 14 C 2.844477 2.498148 1.521319 0.000000 15 C 2.430890 2.811659 2.479206 1.486480 0.000000 16 H 2.188530 3.377356 3.907304 3.475889 2.139348 17 H 1.099072 2.147008 3.485926 3.925519 3.394626 18 H 2.141676 1.099419 2.211679 3.459629 3.909498 19 H 3.350985 2.160174 1.120196 2.166859 3.432858 20 H 3.194475 2.874083 2.167116 1.127358 2.118934 21 H 3.447196 3.901452 3.426307 2.213874 1.098751 22 H 3.892496 3.457174 2.181163 1.119236 2.171170 23 H 2.967936 2.110367 1.126473 2.170522 2.858358 16 17 18 19 20 16 H 0.000000 17 H 2.482496 0.000000 18 H 4.308207 2.520293 0.000000 19 H 4.952297 4.274859 2.446762 0.000000 20 H 3.902308 4.165801 3.708399 2.423077 0.000000 21 H 2.513389 4.325836 4.999838 4.321103 2.762388 22 H 4.290415 4.986304 4.347707 2.566341 1.801840 23 H 4.178019 3.937683 2.708324 1.815886 3.094156 21 22 23 21 H 0.000000 22 H 2.443369 0.000000 23 H 3.648372 2.452067 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.481712 -0.783540 0.008352 2 6 0 -1.364223 -0.976953 -0.968570 3 6 0 -0.774121 0.218675 -1.169451 4 6 0 -1.493919 1.234071 -0.334727 5 8 0 -2.511150 0.574186 0.383829 6 1 0 -1.130664 -1.960079 -1.377680 7 1 0 0.112877 0.479125 -1.744112 8 8 0 -1.379459 2.432368 -0.156594 9 8 0 -3.310646 -1.514119 0.517847 10 6 0 2.940662 -0.802191 -0.789112 11 6 0 1.958216 -1.597365 -0.074229 12 6 0 1.340482 -1.076321 1.000967 13 6 0 1.660179 0.293536 1.482137 14 6 0 2.111980 1.210293 0.355263 15 6 0 3.064898 0.514346 -0.548742 16 1 0 3.596466 -1.326723 -1.499907 17 1 0 1.770526 -2.621434 -0.426383 18 1 0 0.615521 -1.652701 1.593369 19 1 0 0.782213 0.753586 2.004026 20 1 0 1.213538 1.503581 -0.259327 21 1 0 3.841235 1.129169 -1.024712 22 1 0 2.540217 2.157739 0.769569 23 1 0 2.493459 0.190941 2.233177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3280708 0.5255952 0.4486148 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 440.2898694760 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000100 -0.001406 0.000538 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.900454714102E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9981 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 -0.000166552 -0.000628234 0.000204930 2 6 0.001127354 -0.001450987 0.000694192 3 6 0.003312267 0.000751874 -0.000095493 4 6 0.000116065 -0.000683390 -0.000551369 5 8 -0.000407276 -0.000104552 0.001702539 6 1 -0.000604894 -0.000170483 0.000194914 7 1 -0.003156905 -0.002159795 0.001848988 8 8 -0.000117054 0.000171449 0.000000336 9 8 0.000270383 -0.000128025 -0.000140545 10 6 -0.002913893 -0.000324898 -0.002880093 11 6 -0.000208148 0.002298795 0.000481939 12 6 0.000664869 -0.000974541 -0.000913132 13 6 -0.000383276 0.001735848 -0.000605225 14 6 0.001168038 -0.001522296 -0.002274269 15 6 -0.000602524 0.000397040 0.001718424 16 1 0.000244576 -0.000041796 -0.000224738 17 1 0.000014480 0.000157547 0.000094226 18 1 0.000197440 0.000500623 -0.000341148 19 1 0.000534483 -0.000443601 -0.000291539 20 1 0.000369724 0.001921620 0.001404574 21 1 -0.000449502 -0.001036818 0.001040648 22 1 -0.000312319 0.000564295 -0.002387173 23 1 0.001302665 0.001170324 0.001319016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003312267 RMS 0.001198407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013390706 RMS 0.001819875 Search for a saddle point. Step number 22 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.19887 0.00074 0.00631 0.01339 0.01898 Eigenvalues --- 0.02096 0.02525 0.02891 0.03270 0.03451 Eigenvalues --- 0.04033 0.04174 0.04564 0.04765 0.05175 Eigenvalues --- 0.05824 0.06504 0.07086 0.07348 0.07789 Eigenvalues --- 0.08322 0.08582 0.09967 0.11369 0.12008 Eigenvalues --- 0.12687 0.13821 0.14304 0.15504 0.15850 Eigenvalues --- 0.18016 0.18838 0.19855 0.22366 0.24591 Eigenvalues --- 0.26094 0.29266 0.31432 0.31642 0.32453 Eigenvalues --- 0.32689 0.33014 0.35462 0.36101 0.36223 Eigenvalues --- 0.36594 0.37417 0.38375 0.38586 0.41193 Eigenvalues --- 0.41748 0.43447 0.46036 0.49271 0.58407 Eigenvalues --- 0.66985 0.73718 0.77808 0.85575 1.18575 Eigenvalues --- 1.20099 2.18964 8.71031 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 0.54264 0.51874 0.40239 -0.21466 -0.20784 A16 A15 D22 D23 A14 1 0.18885 -0.16795 -0.15066 -0.12415 0.09155 RFO step: Lambda0=3.600961182D-07 Lambda=-1.89759660D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07197566 RMS(Int)= 0.00289075 Iteration 2 RMS(Cart)= 0.00377026 RMS(Int)= 0.00071457 Iteration 3 RMS(Cart)= 0.00000952 RMS(Int)= 0.00071450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82864 0.00021 0.00000 -0.00500 -0.00499 2.82365 R2 2.66262 0.00065 0.00000 0.00665 0.00662 2.66924 R3 2.29931 0.00032 0.00000 0.00034 0.00034 2.29965 R4 2.54805 0.00106 0.00000 0.00433 0.00436 2.55241 R5 2.06011 0.00016 0.00000 -0.00004 -0.00004 2.06008 R6 2.83201 -0.00037 0.00000 -0.00569 -0.00567 2.82633 R7 2.05697 0.00426 0.00000 -0.00721 -0.00721 2.04976 R8 2.66346 -0.00020 0.00000 -0.00861 -0.00864 2.65483 R9 2.29953 0.00014 0.00000 0.00165 0.00165 2.30118 R10 6.13802 0.00512 0.00000 -0.02648 -0.02648 6.11154 R11 2.74405 0.00000 0.00000 -0.00486 -0.00419 2.73986 R12 2.53989 0.00111 0.00000 -0.00220 -0.00133 2.53856 R13 2.07908 -0.00007 0.00000 -0.00421 -0.00421 2.07487 R14 2.54175 0.00146 0.00000 -0.00052 -0.00080 2.54096 R15 2.07694 -0.00018 0.00000 0.00082 0.00082 2.07777 R16 2.80943 0.00113 0.00000 0.00266 0.00175 2.81118 R17 2.07760 0.00004 0.00000 -0.00052 -0.00052 2.07708 R18 2.87488 0.00008 0.00000 -0.00533 -0.00571 2.86917 R19 2.11686 0.00019 0.00000 0.02321 0.02321 2.14008 R20 2.12873 -0.00006 0.00000 -0.00440 -0.00440 2.12433 R21 2.80904 0.00065 0.00000 -0.01027 -0.01016 2.79888 R22 2.13040 0.00016 0.00000 0.00937 0.00937 2.13977 R23 2.11505 -0.00009 0.00000 -0.00050 -0.00050 2.11455 R24 2.07634 0.00001 0.00000 -0.00006 -0.00006 2.07628 A1 1.89023 -0.00018 0.00000 -0.00401 -0.00405 1.88619 A2 2.35225 0.00006 0.00000 0.00640 0.00637 2.35862 A3 2.04066 0.00012 0.00000 -0.00227 -0.00231 2.03836 A4 1.88534 0.00006 0.00000 -0.00002 0.00003 1.88537 A5 2.11928 0.00051 0.00000 0.02339 0.02334 2.14262 A6 2.27837 -0.00056 0.00000 -0.02349 -0.02353 2.25484 A7 1.88348 -0.00035 0.00000 0.00109 0.00095 1.88444 A8 2.27503 0.00108 0.00000 -0.00887 -0.00914 2.26589 A9 2.12155 -0.00058 0.00000 0.01062 0.01038 2.13193 A10 1.88956 0.00056 0.00000 -0.00005 -0.00003 1.88953 A11 2.35121 -0.00042 0.00000 -0.00404 -0.00406 2.34715 A12 2.04238 -0.00013 0.00000 0.00405 0.00404 2.04642 A13 1.87571 -0.00009 0.00000 0.00342 0.00339 1.87910 A14 2.04859 0.01339 0.00000 -0.04965 -0.04965 1.99894 A15 1.34051 0.00242 0.00000 0.03618 0.03737 1.37788 A16 1.31465 0.00228 0.00000 0.04089 0.04228 1.35693 A17 2.11421 -0.00406 0.00000 -0.06478 -0.06534 2.04888 A18 2.10701 -0.00078 0.00000 -0.01007 -0.01139 2.09563 A19 2.04910 0.00076 0.00000 0.00326 0.00369 2.05279 A20 2.12638 -0.00005 0.00000 0.00575 0.00619 2.13257 A21 2.08535 0.00087 0.00000 0.02155 0.01969 2.10504 A22 2.05786 -0.00039 0.00000 -0.00920 -0.00866 2.04920 A23 2.13963 -0.00050 0.00000 -0.01331 -0.01265 2.12697 A24 2.11402 -0.00018 0.00000 0.01265 0.00944 2.12346 A25 2.12997 0.00045 0.00000 0.01028 0.01183 2.14180 A26 2.03808 -0.00031 0.00000 -0.02251 -0.02089 2.01719 A27 1.95992 -0.00070 0.00000 0.01027 0.00625 1.96617 A28 1.93977 0.00027 0.00000 -0.03126 -0.02967 1.91010 A29 1.86600 0.00041 0.00000 0.02925 0.02971 1.89571 A30 1.90750 0.00069 0.00000 0.00315 0.00381 1.91130 A31 1.90610 0.00004 0.00000 0.01276 0.01364 1.91974 A32 1.88237 -0.00073 0.00000 -0.02451 -0.02477 1.85760 A33 1.93769 0.00103 0.00000 0.04323 0.04169 1.97938 A34 1.90065 0.00033 0.00000 -0.02727 -0.02711 1.87354 A35 1.92789 -0.00104 0.00000 -0.00974 -0.00927 1.91862 A36 1.87669 0.00018 0.00000 -0.00193 -0.00147 1.87522 A37 1.95645 -0.00062 0.00000 -0.01044 -0.00968 1.94677 A38 1.86137 0.00014 0.00000 0.00376 0.00330 1.86467 A39 2.10378 0.00009 0.00000 -0.00553 -0.00633 2.09745 A40 2.13643 -0.00025 0.00000 0.00028 0.00028 2.13670 A41 2.04251 0.00019 0.00000 0.00648 0.00648 2.04899 D1 -0.01211 0.00018 0.00000 -0.00043 -0.00046 -0.01257 D2 3.11009 0.00083 0.00000 -0.00715 -0.00735 3.10273 D3 3.13895 -0.00023 0.00000 -0.01707 -0.01703 3.12192 D4 -0.02204 0.00042 0.00000 -0.02379 -0.02392 -0.04596 D5 0.02551 -0.00027 0.00000 -0.00880 -0.00877 0.01674 D6 -3.12362 0.00006 0.00000 0.00450 0.00438 -3.11924 D7 -0.00570 -0.00001 0.00000 0.00906 0.00906 0.00336 D8 3.05012 0.00203 0.00000 0.04851 0.04831 3.09843 D9 -3.12550 -0.00077 0.00000 0.01585 0.01580 -3.10970 D10 -0.06969 0.00128 0.00000 0.05531 0.05505 -0.01464 D11 0.02171 -0.00014 0.00000 -0.01476 -0.01474 0.00697 D12 -3.12995 0.00072 0.00000 -0.01978 -0.01965 3.13359 D13 -3.04319 -0.00207 0.00000 -0.04893 -0.04923 -3.09242 D14 0.08834 -0.00120 0.00000 -0.05395 -0.05414 0.03420 D15 -1.09449 -0.00207 0.00000 -0.04600 -0.04602 -1.14050 D16 1.95130 0.00023 0.00000 -0.00250 -0.00249 1.94881 D17 -0.02889 0.00025 0.00000 0.01415 0.01413 -0.01476 D18 3.12074 -0.00044 0.00000 0.01820 0.01812 3.13886 D19 0.25178 -0.00328 0.00000 -0.03222 -0.03128 0.22050 D20 -1.96733 -0.00005 0.00000 0.01775 0.01676 -1.95056 D21 2.24579 -0.00111 0.00000 -0.00924 -0.00919 2.23660 D22 -1.32615 -0.00447 0.00000 -0.07745 -0.07711 -1.40325 D23 1.84324 -0.00372 0.00000 -0.03935 -0.03872 1.80451 D24 -0.21322 0.00078 0.00000 0.00896 0.00929 -0.20393 D25 2.95617 0.00153 0.00000 0.04706 0.04767 3.00384 D26 2.88938 -0.00102 0.00000 -0.02126 -0.02125 2.86813 D27 -0.22442 -0.00028 0.00000 0.01684 0.01713 -0.20729 D28 1.02114 0.00542 0.00000 0.02757 0.02732 1.04846 D29 -2.08657 0.00412 0.00000 -0.01712 -0.01745 -2.10403 D30 -0.10503 0.00006 0.00000 -0.05714 -0.05711 -0.16214 D31 3.07044 -0.00124 0.00000 -0.10182 -0.10189 2.96855 D32 3.07731 0.00193 0.00000 -0.02548 -0.02505 3.05226 D33 -0.03041 0.00062 0.00000 -0.07017 -0.06982 -0.10023 D34 -0.01525 -0.00086 0.00000 0.11115 0.11215 0.09689 D35 -3.10454 0.00010 0.00000 0.10203 0.10278 -3.00176 D36 3.09719 -0.00164 0.00000 0.07129 0.07213 -3.11387 D37 0.00790 -0.00069 0.00000 0.06217 0.06276 0.07066 D38 0.51022 0.00012 0.00000 -0.17582 -0.17506 0.33515 D39 2.65310 0.00071 0.00000 -0.18732 -0.18729 2.46581 D40 -1.58003 0.00021 0.00000 -0.21641 -0.21601 -1.79604 D41 -2.68103 -0.00077 0.00000 -0.16627 -0.16545 -2.84648 D42 -0.53815 -0.00018 0.00000 -0.17777 -0.17768 -0.71583 D43 1.51190 -0.00068 0.00000 -0.20686 -0.20640 1.30550 D44 -0.75925 0.00034 0.00000 0.11007 0.11077 -0.64848 D45 1.30376 0.00138 0.00000 0.11650 0.11629 1.42004 D46 -2.94081 0.00115 0.00000 0.09937 0.09965 -2.84116 D47 -2.92023 -0.00002 0.00000 0.14082 0.14177 -2.77846 D48 -0.85722 0.00103 0.00000 0.14725 0.14728 -0.70994 D49 1.18140 0.00080 0.00000 0.13011 0.13065 1.31204 D50 1.30750 0.00044 0.00000 0.16119 0.16161 1.46910 D51 -2.91269 0.00149 0.00000 0.16762 0.16712 -2.74557 D52 -0.87407 0.00126 0.00000 0.15049 0.15048 -0.72359 D53 0.59119 -0.00022 0.00000 -0.00052 -0.00096 0.59023 D54 -2.58251 0.00101 0.00000 0.04173 0.04151 -2.54100 D55 -1.48626 -0.00133 0.00000 0.00899 0.00895 -1.47732 D56 1.62322 -0.00010 0.00000 0.05123 0.05141 1.67464 D57 2.75659 -0.00127 0.00000 0.01146 0.01122 2.76781 D58 -0.41711 -0.00004 0.00000 0.05370 0.05369 -0.36342 Item Value Threshold Converged? Maximum Force 0.013391 0.000450 NO RMS Force 0.001820 0.000300 NO Maximum Displacement 0.314207 0.001800 NO RMS Displacement 0.071932 0.001200 NO Predicted change in Energy=-1.394517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071080 -0.747332 6.670632 2 6 0 -0.352683 -0.817191 6.222653 3 6 0 -1.030451 0.182761 6.826853 4 6 0 -0.067732 0.939931 7.685212 5 8 0 1.199882 0.349176 7.551675 6 1 0 -0.710263 -1.557556 5.506823 7 1 0 -2.069504 0.477461 6.726525 8 8 0 -0.156763 1.909626 8.416403 9 8 0 2.076217 -1.398471 6.454734 10 6 0 -2.872695 1.590834 3.798280 11 6 0 -1.572227 1.009746 3.527636 12 6 0 -0.446492 1.680851 3.828187 13 6 0 -0.481322 2.978808 4.554189 14 6 0 -1.789408 3.201104 5.292242 15 6 0 -2.972143 2.693164 4.559575 16 1 0 -3.744442 1.138400 3.307457 17 1 0 -1.549056 0.037906 3.013921 18 1 0 0.551116 1.333935 3.523966 19 1 0 0.379580 3.023111 5.288626 20 1 0 -1.726142 2.633310 6.269864 21 1 0 -3.909831 3.256865 4.660392 22 1 0 -1.901157 4.283575 5.552756 23 1 0 -0.311477 3.808281 3.814706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494211 0.000000 3 C 2.303456 1.350678 0.000000 4 C 2.274450 2.303856 1.495632 0.000000 5 O 1.412500 2.353119 2.351053 1.404874 0.000000 6 H 2.276861 1.090145 2.207646 3.375747 3.386104 7 H 3.371425 2.208502 1.084686 2.267168 3.374346 8 O 3.408040 3.505204 2.504408 1.217733 2.241260 9 O 1.216920 2.508247 3.505732 3.402751 2.241765 10 C 5.410248 4.245778 3.814288 4.837327 5.675877 11 C 4.466857 3.476795 3.444163 4.421969 4.930906 12 C 4.034673 3.461573 3.402541 3.945766 4.283488 13 C 4.557785 4.148486 3.644781 3.759173 4.327394 14 C 5.066803 4.367670 3.470078 3.715290 4.708969 15 C 5.713249 4.685082 3.900364 4.612920 5.643823 16 H 6.168969 4.881264 4.545893 5.720343 6.563734 17 H 4.566535 3.529654 3.850764 4.982864 5.314580 18 H 3.808351 3.567508 3.838701 4.225421 4.196795 19 H 4.074844 4.019520 3.524475 3.206767 3.597807 20 H 4.406110 3.714105 2.607569 2.760628 3.927076 21 H 6.699562 5.629556 4.736507 5.411048 6.551591 22 H 5.949275 5.372556 4.381568 4.369070 5.393665 23 H 5.551701 5.214873 4.768056 4.823656 5.311737 6 7 8 9 10 6 H 0.000000 7 H 2.734319 0.000000 8 O 4.559974 2.926664 0.000000 9 O 2.947595 4.558507 4.447229 0.000000 10 C 4.184207 3.234090 5.367027 6.362737 0.000000 11 C 3.354281 3.280777 5.168497 5.261041 1.449872 12 C 3.657140 3.533084 4.603044 4.769175 2.428057 13 C 4.640961 3.673977 4.020596 5.414208 2.866450 14 C 4.884203 3.090931 3.754175 6.119684 2.449163 15 C 4.907341 3.227967 4.838948 6.768976 1.343350 16 H 4.616452 3.864232 6.290275 7.086688 1.097974 17 H 3.076301 3.774586 5.884609 5.200478 2.186053 18 H 3.726059 4.225823 4.976792 4.287351 3.444376 19 H 4.713584 3.813909 3.363109 4.877373 3.853549 20 H 4.379223 2.230274 2.755775 5.545031 2.917202 21 H 5.842288 3.921836 5.477973 7.792598 2.143489 22 H 5.961472 3.986550 4.108409 6.994192 3.357518 23 H 5.640434 4.760642 4.980406 6.307226 3.387798 11 12 13 14 15 11 C 0.000000 12 C 1.344616 0.000000 13 C 2.474083 1.487611 0.000000 14 C 2.821887 2.501610 1.518298 0.000000 15 C 2.420446 2.817556 2.507152 1.481103 0.000000 16 H 2.187133 3.382586 3.948341 3.466450 2.140452 17 H 1.099506 2.139614 3.487318 3.905680 3.385944 18 H 2.147951 1.099146 2.198385 3.477237 3.915781 19 H 3.311234 2.148706 1.132481 2.176282 3.445929 20 H 3.190527 2.916585 2.147670 1.132315 2.116882 21 H 3.434686 3.895010 3.441405 2.213264 1.098718 22 H 3.863582 3.444469 2.171517 1.118973 2.159358 23 H 3.082807 2.131753 1.124148 2.176248 2.979507 16 17 18 19 20 16 H 0.000000 17 H 2.473251 0.000000 18 H 4.305453 2.520032 0.000000 19 H 4.948204 4.219641 2.448830 0.000000 20 H 3.883832 4.167571 3.796608 2.355597 0.000000 21 H 2.519063 4.318081 4.988905 4.341471 2.783473 22 H 4.281494 4.959372 4.339357 2.619217 1.807830 23 H 4.378449 4.048283 2.636473 1.807344 3.067513 21 22 23 21 H 0.000000 22 H 2.425947 0.000000 23 H 3.737298 2.402875 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486730 -0.774425 0.016571 2 6 0 -1.387153 -0.977406 -0.974587 3 6 0 -0.791600 0.215899 -1.188295 4 6 0 -1.481926 1.234893 -0.338578 5 8 0 -2.497280 0.588813 0.386202 6 1 0 -1.143111 -1.953926 -1.393239 7 1 0 0.062328 0.464854 -1.809078 8 8 0 -1.338505 2.429865 -0.153254 9 8 0 -3.324731 -1.489427 0.533700 10 6 0 2.854580 -0.848827 -0.841138 11 6 0 1.904086 -1.593287 -0.038349 12 6 0 1.393004 -1.061705 1.086021 13 6 0 1.680439 0.341691 1.487079 14 6 0 2.172596 1.191642 0.329239 15 6 0 3.057289 0.457967 -0.604948 16 1 0 3.436523 -1.405440 -1.587510 17 1 0 1.673242 -2.621749 -0.351225 18 1 0 0.772677 -1.637945 1.786922 19 1 0 0.746410 0.806713 1.927372 20 1 0 1.262240 1.524415 -0.256125 21 1 0 3.874471 1.021850 -1.075513 22 1 0 2.664269 2.118409 0.718419 23 1 0 2.447578 0.330159 2.308706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3132373 0.5246575 0.4510392 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 439.8310903165 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.008133 -0.003476 0.004794 Ang= 1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.902937708041E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9981 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 0.000754763 -0.000612887 0.001409756 2 6 -0.002250390 0.001233060 0.000380316 3 6 0.004311270 -0.003401611 -0.000675094 4 6 -0.001823939 0.001828633 0.000668760 5 8 0.003448579 -0.001686893 0.000590140 6 1 0.001140563 -0.001274314 0.000420642 7 1 -0.004944799 0.000499739 0.000859804 8 8 0.000302174 -0.000552194 -0.000226125 9 8 -0.000710677 0.000864069 -0.000232970 10 6 -0.000851242 0.000437733 -0.001557712 11 6 0.002014529 -0.001145012 -0.003032288 12 6 -0.001058022 0.002829339 0.001272278 13 6 0.004624242 -0.000092957 -0.000781406 14 6 0.004037816 0.000590819 0.005689886 15 6 -0.000398665 0.001487374 -0.002087275 16 1 -0.000620291 -0.000489337 -0.001029498 17 1 0.000052507 -0.000053812 -0.000816339 18 1 -0.000089620 -0.001886392 0.000405091 19 1 -0.005045960 -0.000106627 -0.002887941 20 1 -0.001451794 0.002542333 0.000142365 21 1 -0.000886123 -0.002074752 0.003320784 22 1 -0.000464773 0.001068518 -0.001244180 23 1 -0.000090151 -0.000004829 -0.000588996 ------------------------------------------------------------------- Cartesian Forces: Max 0.005689886 RMS 0.001967319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011402799 RMS 0.001842538 Search for a saddle point. Step number 23 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.19936 0.00272 0.00748 0.01338 0.01893 Eigenvalues --- 0.02098 0.02533 0.02898 0.03263 0.03430 Eigenvalues --- 0.04039 0.04160 0.04567 0.04761 0.05175 Eigenvalues --- 0.05810 0.06497 0.07103 0.07359 0.07810 Eigenvalues --- 0.08366 0.08597 0.09994 0.11379 0.12041 Eigenvalues --- 0.12696 0.13818 0.14375 0.15526 0.15873 Eigenvalues --- 0.18063 0.18986 0.20560 0.22675 0.24717 Eigenvalues --- 0.26180 0.29291 0.31446 0.31725 0.32490 Eigenvalues --- 0.32760 0.33021 0.35534 0.36139 0.36292 Eigenvalues --- 0.36635 0.37425 0.38417 0.38802 0.41259 Eigenvalues --- 0.41767 0.43549 0.46213 0.49311 0.58470 Eigenvalues --- 0.67395 0.73908 0.77832 0.85797 1.18578 Eigenvalues --- 1.20100 2.20496 8.73573 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 0.54033 0.51455 0.40985 -0.21444 -0.20836 A16 A15 D22 D23 A14 1 0.18574 -0.16563 -0.15369 -0.12668 0.09205 RFO step: Lambda0=1.221135117D-06 Lambda=-8.93081243D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01748372 RMS(Int)= 0.00020918 Iteration 2 RMS(Cart)= 0.00024882 RMS(Int)= 0.00006287 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82365 0.00119 0.00000 0.00439 0.00440 2.82804 R2 2.66924 -0.00074 0.00000 -0.00530 -0.00530 2.66394 R3 2.29965 -0.00101 0.00000 -0.00033 -0.00033 2.29932 R4 2.55241 -0.00035 0.00000 -0.00366 -0.00366 2.54875 R5 2.06008 0.00022 0.00000 0.00036 0.00036 2.06044 R6 2.82633 0.00160 0.00000 0.00267 0.00267 2.82900 R7 2.04976 0.00615 0.00000 0.00875 0.00875 2.05851 R8 2.65483 0.00253 0.00000 0.00844 0.00844 2.66326 R9 2.30118 -0.00060 0.00000 -0.00131 -0.00131 2.29988 R10 6.11154 0.00402 0.00000 0.02503 0.02503 6.13657 R11 2.73986 0.00107 0.00000 0.00086 0.00090 2.74076 R12 2.53856 0.00323 0.00000 0.00048 0.00051 2.53908 R13 2.07487 0.00115 0.00000 0.00282 0.00282 2.07769 R14 2.54096 0.00018 0.00000 -0.00038 -0.00039 2.54057 R15 2.07777 0.00043 0.00000 -0.00027 -0.00027 2.07749 R16 2.81118 0.00050 0.00000 -0.00238 -0.00242 2.80876 R17 2.07708 0.00040 0.00000 0.00165 0.00165 2.07874 R18 2.86917 0.00160 0.00000 0.00664 0.00664 2.87581 R19 2.14008 -0.00571 0.00000 -0.01778 -0.01778 2.12230 R20 2.12433 0.00037 0.00000 0.00152 0.00152 2.12585 R21 2.79888 0.00276 0.00000 0.00798 0.00796 2.80684 R22 2.13977 -0.00123 0.00000 -0.00644 -0.00644 2.13333 R23 2.11455 0.00079 0.00000 0.00091 0.00091 2.11546 R24 2.07628 0.00000 0.00000 0.00057 0.00057 2.07684 A1 1.88619 0.00105 0.00000 0.00394 0.00393 1.89012 A2 2.35862 -0.00051 0.00000 -0.00589 -0.00591 2.35271 A3 2.03836 -0.00054 0.00000 0.00202 0.00199 2.04035 A4 1.88537 0.00033 0.00000 -0.00057 -0.00056 1.88481 A5 2.14262 -0.00171 0.00000 -0.01449 -0.01449 2.12813 A6 2.25484 0.00140 0.00000 0.01515 0.01514 2.26998 A7 1.88444 -0.00072 0.00000 -0.00028 -0.00029 1.88415 A8 2.26589 0.00180 0.00000 0.00028 0.00028 2.26616 A9 2.13193 -0.00102 0.00000 -0.00016 -0.00016 2.13177 A10 1.88953 0.00060 0.00000 0.00080 0.00079 1.89032 A11 2.34715 0.00003 0.00000 0.00278 0.00278 2.34993 A12 2.04642 -0.00062 0.00000 -0.00356 -0.00355 2.04287 A13 1.87910 -0.00126 0.00000 -0.00399 -0.00399 1.87512 A14 1.99894 0.01140 0.00000 0.00392 0.00392 2.00287 A15 1.37788 0.00332 0.00000 -0.00721 -0.00713 1.37075 A16 1.35693 0.00075 0.00000 -0.01119 -0.01108 1.34585 A17 2.04888 -0.00299 0.00000 0.01071 0.01067 2.05955 A18 2.09563 0.00027 0.00000 0.00408 0.00398 2.09961 A19 2.05279 -0.00015 0.00000 -0.00461 -0.00460 2.04820 A20 2.13257 -0.00021 0.00000 0.00130 0.00131 2.13388 A21 2.10504 -0.00182 0.00000 -0.01163 -0.01174 2.09330 A22 2.04920 0.00102 0.00000 0.00913 0.00917 2.05837 A23 2.12697 0.00077 0.00000 0.00221 0.00227 2.12925 A24 2.12346 0.00160 0.00000 0.00174 0.00155 2.12501 A25 2.14180 -0.00225 0.00000 -0.01265 -0.01258 2.12922 A26 2.01719 0.00062 0.00000 0.01125 0.01134 2.02852 A27 1.96617 0.00154 0.00000 0.00582 0.00560 1.97176 A28 1.91010 0.00060 0.00000 0.00865 0.00878 1.91888 A29 1.89571 -0.00124 0.00000 -0.01342 -0.01337 1.88233 A30 1.91130 -0.00206 0.00000 -0.01806 -0.01806 1.89324 A31 1.91974 0.00059 0.00000 0.00146 0.00161 1.92135 A32 1.85760 0.00054 0.00000 0.01632 0.01633 1.87393 A33 1.97938 -0.00310 0.00000 -0.02437 -0.02440 1.95499 A34 1.87354 0.00191 0.00000 0.01780 0.01772 1.89126 A35 1.91862 0.00113 0.00000 0.00775 0.00771 1.92632 A36 1.87522 0.00060 0.00000 -0.00250 -0.00239 1.87283 A37 1.94677 0.00041 0.00000 0.00450 0.00456 1.95133 A38 1.86467 -0.00079 0.00000 -0.00159 -0.00171 1.86295 A39 2.09745 0.00146 0.00000 0.00919 0.00910 2.10655 A40 2.13670 -0.00044 0.00000 -0.00460 -0.00460 2.13211 A41 2.04899 -0.00102 0.00000 -0.00447 -0.00446 2.04453 D1 -0.01257 0.00005 0.00000 -0.00588 -0.00590 -0.01847 D2 3.10273 0.00070 0.00000 -0.00210 -0.00215 3.10058 D3 3.12192 0.00008 0.00000 0.00616 0.00615 3.12807 D4 -0.04596 0.00073 0.00000 0.00995 0.00990 -0.03606 D5 0.01674 -0.00007 0.00000 0.00559 0.00559 0.02233 D6 -3.11924 -0.00009 0.00000 -0.00389 -0.00396 -3.12320 D7 0.00336 -0.00004 0.00000 0.00360 0.00359 0.00695 D8 3.09843 0.00125 0.00000 -0.00057 -0.00056 3.09787 D9 -3.10970 -0.00068 0.00000 0.00011 0.00006 -3.10965 D10 -0.01464 0.00062 0.00000 -0.00406 -0.00409 -0.01873 D11 0.00697 0.00000 0.00000 -0.00023 -0.00023 0.00674 D12 3.13359 0.00055 0.00000 0.00174 0.00175 3.13534 D13 -3.09242 -0.00127 0.00000 0.00353 0.00352 -3.08890 D14 0.03420 -0.00071 0.00000 0.00551 0.00550 0.03970 D15 -1.14050 -0.00189 0.00000 0.00411 0.00410 -1.13640 D16 1.94881 -0.00042 0.00000 -0.00057 -0.00056 1.94825 D17 -0.01476 0.00005 0.00000 -0.00344 -0.00344 -0.01820 D18 3.13886 -0.00040 0.00000 -0.00508 -0.00508 3.13378 D19 0.22050 -0.00206 0.00000 0.00683 0.00686 0.22736 D20 -1.95056 -0.00075 0.00000 -0.00480 -0.00483 -1.95539 D21 2.23660 -0.00072 0.00000 -0.00151 -0.00151 2.23509 D22 -1.40325 -0.00256 0.00000 0.00587 0.00589 -1.39736 D23 1.80451 -0.00209 0.00000 0.01049 0.01056 1.81508 D24 -0.20393 0.00056 0.00000 -0.01474 -0.01468 -0.21860 D25 3.00384 0.00104 0.00000 -0.01013 -0.01000 2.99383 D26 2.86813 -0.00079 0.00000 -0.00257 -0.00258 2.86555 D27 -0.20729 -0.00032 0.00000 0.00205 0.00209 -0.20520 D28 1.04846 0.00439 0.00000 -0.00150 -0.00150 1.04696 D29 -2.10403 0.00404 0.00000 0.01226 0.01224 -2.09179 D30 -0.16214 -0.00013 0.00000 0.01711 0.01710 -0.14504 D31 2.96855 -0.00049 0.00000 0.03087 0.03084 2.99940 D32 3.05226 0.00129 0.00000 0.00460 0.00464 3.05690 D33 -0.10023 0.00093 0.00000 0.01836 0.01837 -0.08186 D34 0.09689 -0.00116 0.00000 -0.01621 -0.01609 0.08081 D35 -3.00176 -0.00045 0.00000 -0.02660 -0.02642 -3.02818 D36 -3.11387 -0.00165 0.00000 -0.02081 -0.02072 -3.13459 D37 0.07066 -0.00094 0.00000 -0.03120 -0.03105 0.03960 D38 0.33515 0.00172 0.00000 0.04160 0.04168 0.37684 D39 2.46581 0.00056 0.00000 0.02864 0.02864 2.49445 D40 -1.79604 0.00084 0.00000 0.04536 0.04539 -1.75065 D41 -2.84648 0.00099 0.00000 0.05075 0.05090 -2.79558 D42 -0.71583 -0.00017 0.00000 0.03778 0.03787 -0.67796 D43 1.30550 0.00011 0.00000 0.05451 0.05461 1.36012 D44 -0.64848 0.00011 0.00000 -0.02856 -0.02847 -0.67695 D45 1.42004 0.00030 0.00000 -0.03427 -0.03436 1.38568 D46 -2.84116 0.00101 0.00000 -0.02224 -0.02219 -2.86336 D47 -2.77846 -0.00023 0.00000 -0.03068 -0.03055 -2.80901 D48 -0.70994 -0.00005 0.00000 -0.03638 -0.03644 -0.74638 D49 1.31204 0.00066 0.00000 -0.02435 -0.02427 1.28777 D50 1.46910 -0.00002 0.00000 -0.04074 -0.04065 1.42845 D51 -2.74557 0.00017 0.00000 -0.04644 -0.04654 -2.79210 D52 -0.72359 0.00088 0.00000 -0.03441 -0.03437 -0.75795 D53 0.59023 -0.00073 0.00000 0.00116 0.00113 0.59136 D54 -2.54100 -0.00039 0.00000 -0.01191 -0.01193 -2.55293 D55 -1.47732 -0.00167 0.00000 -0.00482 -0.00488 -1.48219 D56 1.67464 -0.00133 0.00000 -0.01790 -0.01794 1.65670 D57 2.76781 -0.00130 0.00000 -0.00388 -0.00387 2.76393 D58 -0.36342 -0.00096 0.00000 -0.01696 -0.01694 -0.38036 Item Value Threshold Converged? Maximum Force 0.011403 0.000450 NO RMS Force 0.001843 0.000300 NO Maximum Displacement 0.070175 0.001800 NO RMS Displacement 0.017504 0.001200 NO Predicted change in Energy=-4.606631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073753 -0.753490 6.681818 2 6 0 -0.349993 -0.817111 6.225176 3 6 0 -1.025960 0.182132 6.828234 4 6 0 -0.062375 0.936336 7.690683 5 8 0 1.208427 0.341241 7.559698 6 1 0 -0.692443 -1.562340 5.506706 7 1 0 -2.067594 0.483011 6.722956 8 8 0 -0.147598 1.903478 8.424554 9 8 0 2.075060 -1.408527 6.460952 10 6 0 -2.868297 1.605439 3.782854 11 6 0 -1.572905 1.008280 3.520418 12 6 0 -0.449767 1.677016 3.834727 13 6 0 -0.489341 2.983118 4.543040 14 6 0 -1.787427 3.206340 5.305312 15 6 0 -2.966298 2.698614 4.557893 16 1 0 -3.740083 1.161898 3.280776 17 1 0 -1.548060 0.038952 3.002359 18 1 0 0.547328 1.304861 3.556614 19 1 0 0.365501 3.051705 5.268182 20 1 0 -1.732848 2.632825 6.276156 21 1 0 -3.908657 3.252585 4.671546 22 1 0 -1.900009 4.286954 5.575084 23 1 0 -0.346329 3.794979 3.777571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496537 0.000000 3 C 2.303393 1.348739 0.000000 4 C 2.272468 2.303261 1.497043 0.000000 5 O 1.409698 2.356142 2.356446 1.409338 0.000000 6 H 2.270369 1.090338 2.213787 3.377887 3.384037 7 H 3.376194 2.210940 1.089318 2.272202 3.384162 8 O 3.404160 3.504259 2.506549 1.217042 2.242178 9 O 1.216746 2.507239 3.504485 3.402830 2.240533 10 C 5.432154 4.263278 3.833321 4.857162 5.699336 11 C 4.483646 3.484721 3.453016 4.435988 4.949398 12 C 4.041584 3.456135 3.395256 3.945514 4.290608 13 C 4.580379 4.158213 3.654531 3.778792 4.354555 14 C 5.075566 4.370414 3.470585 3.717353 4.718706 15 C 5.722769 4.688838 3.905387 4.620905 5.656533 16 H 6.197485 4.907003 4.572841 5.746625 6.593209 17 H 4.586969 3.543269 3.863989 4.999294 5.334692 18 H 3.778999 3.525503 3.799903 4.195007 4.170168 19 H 4.120619 4.049137 3.550265 3.244438 3.648039 20 H 4.416866 3.717116 2.609671 2.769376 3.943341 21 H 6.701809 5.624969 4.731695 5.410553 6.557583 22 H 5.956022 5.373699 4.379944 4.367986 5.400899 23 H 5.580310 5.221318 4.777145 4.854371 5.352575 6 7 8 9 10 6 H 0.000000 7 H 2.748411 0.000000 8 O 4.563177 2.932498 0.000000 9 O 2.931436 4.561595 4.445821 0.000000 10 C 4.211986 3.247333 5.388544 6.379105 0.000000 11 C 3.365804 3.282815 5.184923 5.272129 1.450349 12 C 3.653468 3.519216 4.605334 4.774138 2.420145 13 C 4.650923 3.673343 4.043335 5.435171 2.852247 14 C 4.896922 3.082974 3.757147 6.127912 2.459480 15 C 4.922030 3.225533 4.850605 6.775362 1.343622 16 H 4.654497 3.886736 6.317779 7.108903 1.099464 17 H 3.093213 3.782849 5.902367 5.213833 2.192278 18 H 3.682490 4.187957 4.953595 4.258124 3.436281 19 H 4.739784 3.825508 3.397702 4.923309 3.841267 20 H 4.390206 2.221123 2.767775 5.555794 2.925974 21 H 5.850215 3.907472 5.481854 7.793126 2.141311 22 H 5.973033 3.976893 4.107478 7.001745 3.367520 23 H 5.640086 4.754701 5.021127 6.335624 3.339826 11 12 13 14 15 11 C 0.000000 12 C 1.344410 0.000000 13 C 2.473834 1.486330 0.000000 14 C 2.839601 2.508144 1.521812 0.000000 15 C 2.423866 2.810615 2.493286 1.485314 0.000000 16 H 2.185792 3.376149 3.934142 3.477262 2.142724 17 H 1.099363 2.140639 3.487506 3.923421 3.391885 18 H 2.141182 1.100021 2.205508 3.482047 3.910329 19 H 3.314768 2.146911 1.123071 2.158793 3.424918 20 H 3.202940 2.918980 2.161644 1.128909 2.116165 21 H 3.437694 3.891864 3.432324 2.214366 1.099019 22 H 3.883085 3.455983 2.180616 1.119454 2.166673 23 H 3.055538 2.121258 1.124951 2.181113 2.945362 16 17 18 19 20 16 H 0.000000 17 H 2.478606 0.000000 18 H 4.298653 2.510055 0.000000 19 H 4.937304 4.227570 2.452344 0.000000 20 H 3.894216 4.180918 3.789275 2.365278 0.000000 21 H 2.516670 4.322735 4.989239 4.320273 2.773630 22 H 4.291351 4.978785 4.353913 2.598569 1.804324 23 H 4.324059 4.019061 2.654832 1.811374 3.084795 21 22 23 21 H 0.000000 22 H 2.433304 0.000000 23 H 3.712623 2.426317 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.494514 -0.773302 0.015893 2 6 0 -1.388183 -0.977771 -0.970944 3 6 0 -0.794895 0.214476 -1.184611 4 6 0 -1.489085 1.233999 -0.336196 5 8 0 -2.508306 0.585799 0.389930 6 1 0 -1.154354 -1.961212 -1.379605 7 1 0 0.065448 0.464826 -1.804086 8 8 0 -1.351651 2.428949 -0.150727 9 8 0 -3.327762 -1.494696 0.531411 10 6 0 2.870824 -0.849094 -0.830100 11 6 0 1.912224 -1.598260 -0.040576 12 6 0 1.395000 -1.057990 1.076574 13 6 0 1.699483 0.338780 1.483388 14 6 0 2.168998 1.206059 0.324382 15 6 0 3.059016 0.461757 -0.603002 16 1 0 3.463238 -1.407717 -1.568888 17 1 0 1.684575 -2.628728 -0.348651 18 1 0 0.748101 -1.632191 1.756178 19 1 0 0.787892 0.813199 1.936398 20 1 0 1.263539 1.530131 -0.266852 21 1 0 3.865040 1.029752 -1.088337 22 1 0 2.654665 2.139029 0.707621 23 1 0 2.490400 0.300570 2.282454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3145798 0.5224631 0.4486430 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 439.5367486334 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 -0.000386 -0.000714 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.907790705658E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9980 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 0.000116015 -0.000435250 -0.000360542 2 6 0.000636029 -0.000824871 0.000567533 3 6 0.001555236 -0.000719332 -0.000043141 4 6 -0.000078740 0.000026864 0.000080252 5 8 -0.000528546 -0.000244243 0.001160186 6 1 0.000075560 -0.000630281 0.000564394 7 1 -0.001781208 -0.000314732 0.001308316 8 8 0.000034188 0.000025215 0.000023643 9 8 0.000186438 -0.000008820 -0.000099799 10 6 -0.001606188 -0.000524552 -0.001235623 11 6 0.001078238 0.001306171 -0.002937420 12 6 0.000239225 -0.000237228 0.001439184 13 6 0.000561091 0.001209237 -0.000058418 14 6 0.001335411 -0.001965538 -0.001749737 15 6 -0.000922971 0.002170758 0.000059815 16 1 -0.000165592 0.000290879 -0.000440942 17 1 -0.000410593 -0.000013375 -0.000183584 18 1 0.000015356 -0.000205199 0.000480389 19 1 0.000449407 0.000200698 -0.000787663 20 1 0.000000339 0.001638844 0.000988113 21 1 -0.000656860 -0.001699171 0.002644374 22 1 -0.000113007 0.000398834 -0.002080748 23 1 -0.000018828 0.000555093 0.000661419 ------------------------------------------------------------------- Cartesian Forces: Max 0.002937420 RMS 0.000986239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011467849 RMS 0.001505256 Search for a saddle point. Step number 24 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.19922 -0.00122 0.00697 0.01342 0.01893 Eigenvalues --- 0.02088 0.02575 0.02873 0.03246 0.03427 Eigenvalues --- 0.04044 0.04179 0.04559 0.04754 0.05193 Eigenvalues --- 0.05803 0.06499 0.07141 0.07315 0.07840 Eigenvalues --- 0.08464 0.08607 0.10001 0.11401 0.12046 Eigenvalues --- 0.12739 0.13812 0.14323 0.15518 0.15864 Eigenvalues --- 0.18058 0.18855 0.20423 0.22891 0.24714 Eigenvalues --- 0.26090 0.29281 0.31464 0.31695 0.32471 Eigenvalues --- 0.32746 0.33014 0.35532 0.36130 0.36278 Eigenvalues --- 0.36598 0.37423 0.38407 0.38741 0.41205 Eigenvalues --- 0.41758 0.43534 0.46048 0.49225 0.58357 Eigenvalues --- 0.67258 0.73843 0.77820 0.85604 1.18577 Eigenvalues --- 1.20102 2.20257 8.71915 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 0.54035 0.51520 0.40867 -0.21487 -0.20835 A16 A15 D22 D23 A14 1 0.18700 -0.16625 -0.15301 -0.12644 0.09165 RFO step: Lambda0=4.149663438D-07 Lambda=-1.95532534D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.05488199 RMS(Int)= 0.00721503 Iteration 2 RMS(Cart)= 0.01635383 RMS(Int)= 0.00039498 Iteration 3 RMS(Cart)= 0.00003337 RMS(Int)= 0.00039490 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82804 0.00008 0.00000 -0.00193 -0.00192 2.82612 R2 2.66394 0.00038 0.00000 0.00495 0.00493 2.66887 R3 2.29932 0.00018 0.00000 0.00004 0.00004 2.29936 R4 2.54875 0.00120 0.00000 0.00109 0.00112 2.54986 R5 2.06044 0.00004 0.00000 -0.00111 -0.00111 2.05933 R6 2.82900 0.00005 0.00000 0.00054 0.00054 2.82954 R7 2.05851 0.00287 0.00000 -0.01004 -0.01004 2.04848 R8 2.66326 -0.00019 0.00000 -0.00665 -0.00667 2.65659 R9 2.29988 0.00003 0.00000 0.00037 0.00037 2.30025 R10 6.13657 0.00403 0.00000 0.27793 0.27793 6.41450 R11 2.74076 0.00107 0.00000 0.00710 0.00742 2.74818 R12 2.53908 0.00142 0.00000 0.00089 0.00132 2.54039 R13 2.07769 0.00022 0.00000 -0.00088 -0.00088 2.07681 R14 2.54057 0.00143 0.00000 0.00170 0.00162 2.54219 R15 2.07749 0.00009 0.00000 -0.00092 -0.00092 2.07658 R16 2.80876 0.00056 0.00000 0.00335 0.00294 2.81170 R17 2.07874 -0.00004 0.00000 -0.00242 -0.00242 2.07631 R18 2.87581 -0.00019 0.00000 -0.00390 -0.00424 2.87157 R19 2.12230 -0.00015 0.00000 0.00374 0.00374 2.12603 R20 2.12585 -0.00005 0.00000 0.00065 0.00065 2.12650 R21 2.80684 0.00032 0.00000 -0.00002 0.00009 2.80693 R22 2.13333 0.00002 0.00000 -0.00005 -0.00005 2.13327 R23 2.11546 -0.00011 0.00000 -0.00173 -0.00173 2.11373 R24 2.07684 -0.00002 0.00000 -0.00190 -0.00190 2.07495 A1 1.89012 -0.00018 0.00000 -0.00372 -0.00380 1.88632 A2 2.35271 0.00013 0.00000 0.00616 0.00618 2.35889 A3 2.04035 0.00006 0.00000 -0.00240 -0.00239 2.03797 A4 1.88481 0.00007 0.00000 0.00026 0.00022 1.88503 A5 2.12813 -0.00032 0.00000 0.00095 0.00095 2.12908 A6 2.26998 0.00026 0.00000 -0.00142 -0.00142 2.26856 A7 1.88415 -0.00034 0.00000 0.00184 0.00178 1.88592 A8 2.26616 0.00182 0.00000 0.00733 0.00731 2.27348 A9 2.13177 -0.00141 0.00000 -0.00849 -0.00851 2.12325 A10 1.89032 0.00023 0.00000 -0.00262 -0.00269 1.88763 A11 2.34993 -0.00007 0.00000 -0.00062 -0.00059 2.34934 A12 2.04287 -0.00015 0.00000 0.00320 0.00322 2.04609 A13 1.87512 0.00023 0.00000 0.00487 0.00473 1.87985 A14 2.00287 0.01147 0.00000 -0.02229 -0.02229 1.98057 A15 1.37075 0.00297 0.00000 -0.03757 -0.03709 1.33366 A16 1.34585 0.00082 0.00000 -0.03081 -0.03022 1.31564 A17 2.05955 -0.00296 0.00000 0.06165 0.06136 2.12091 A18 2.09961 -0.00028 0.00000 0.00299 0.00197 2.10158 A19 2.04820 0.00053 0.00000 0.01074 0.01117 2.05937 A20 2.13388 -0.00032 0.00000 -0.01293 -0.01245 2.12143 A21 2.09330 -0.00009 0.00000 -0.00184 -0.00283 2.09046 A22 2.05837 -0.00031 0.00000 -0.01293 -0.01266 2.04571 A23 2.12925 0.00040 0.00000 0.01678 0.01706 2.14631 A24 2.12501 0.00041 0.00000 -0.01213 -0.01371 2.11130 A25 2.12922 -0.00016 0.00000 0.00348 0.00427 2.13349 A26 2.02852 -0.00027 0.00000 0.00843 0.00920 2.03772 A27 1.97176 -0.00063 0.00000 -0.02180 -0.02387 1.94790 A28 1.91888 0.00034 0.00000 0.01805 0.01878 1.93766 A29 1.88233 0.00028 0.00000 -0.00146 -0.00129 1.88105 A30 1.89324 0.00055 0.00000 0.01973 0.02062 1.91387 A31 1.92135 -0.00010 0.00000 -0.01225 -0.01216 1.90918 A32 1.87393 -0.00044 0.00000 -0.00155 -0.00174 1.87219 A33 1.95499 0.00117 0.00000 -0.00259 -0.00413 1.95085 A34 1.89126 0.00011 0.00000 -0.00949 -0.00916 1.88210 A35 1.92632 -0.00082 0.00000 0.00312 0.00361 1.92994 A36 1.87283 0.00021 0.00000 0.01224 0.01266 1.88549 A37 1.95133 -0.00084 0.00000 -0.01110 -0.01058 1.94075 A38 1.86295 0.00018 0.00000 0.00861 0.00845 1.87140 A39 2.10655 -0.00029 0.00000 -0.01385 -0.01441 2.09214 A40 2.13211 0.00040 0.00000 0.00862 0.00887 2.14097 A41 2.04453 -0.00010 0.00000 0.00526 0.00550 2.05003 D1 -0.01847 0.00039 0.00000 0.01716 0.01711 -0.00136 D2 3.10058 0.00086 0.00000 0.00836 0.00833 3.10892 D3 3.12807 -0.00011 0.00000 0.00592 0.00587 3.13394 D4 -0.03606 0.00036 0.00000 -0.00288 -0.00291 -0.03897 D5 0.02233 -0.00032 0.00000 -0.02603 -0.02606 -0.00373 D6 -3.12320 0.00008 0.00000 -0.01706 -0.01715 -3.14035 D7 0.00695 -0.00029 0.00000 -0.00135 -0.00137 0.00558 D8 3.09787 0.00114 0.00000 0.01389 0.01397 3.11184 D9 -3.10965 -0.00079 0.00000 0.00837 0.00830 -3.10135 D10 -0.01873 0.00063 0.00000 0.02361 0.02364 0.00490 D11 0.00674 0.00010 0.00000 -0.01481 -0.01479 -0.00805 D12 3.13534 0.00060 0.00000 -0.01971 -0.01973 3.11561 D13 -3.08890 -0.00130 0.00000 -0.02915 -0.02906 -3.11796 D14 0.03970 -0.00081 0.00000 -0.03405 -0.03400 0.00569 D15 -1.13640 -0.00194 0.00000 -0.02116 -0.02117 -1.15757 D16 1.94825 -0.00029 0.00000 -0.00370 -0.00369 1.94456 D17 -0.01820 0.00014 0.00000 0.02523 0.02524 0.00704 D18 3.13378 -0.00025 0.00000 0.02917 0.02921 -3.12019 D19 0.22736 -0.00245 0.00000 -0.00917 -0.00851 0.21886 D20 -1.95539 -0.00056 0.00000 -0.04090 -0.04161 -1.99700 D21 2.23509 -0.00046 0.00000 -0.01398 -0.01394 2.22116 D22 -1.39736 -0.00231 0.00000 0.02589 0.02604 -1.37132 D23 1.81508 -0.00228 0.00000 -0.00606 -0.00585 1.80923 D24 -0.21860 0.00097 0.00000 -0.04080 -0.04081 -0.25941 D25 2.99383 0.00099 0.00000 -0.07274 -0.07270 2.92114 D26 2.86555 -0.00040 0.00000 -0.02590 -0.02585 2.83970 D27 -0.20520 -0.00037 0.00000 -0.05785 -0.05774 -0.26294 D28 1.04696 0.00467 0.00000 -0.00738 -0.00737 1.03959 D29 -2.09179 0.00406 0.00000 -0.02017 -0.02032 -2.11211 D30 -0.14504 0.00023 0.00000 0.06332 0.06345 -0.08159 D31 2.99940 -0.00038 0.00000 0.05052 0.05050 3.04989 D32 3.05690 0.00163 0.00000 0.04684 0.04713 3.10402 D33 -0.08186 0.00102 0.00000 0.03404 0.03418 -0.04768 D34 0.08081 -0.00134 0.00000 -0.05675 -0.05700 0.02381 D35 -3.02818 -0.00041 0.00000 -0.04862 -0.04904 -3.07722 D36 -3.13459 -0.00140 0.00000 -0.02474 -0.02449 3.12410 D37 0.03960 -0.00047 0.00000 -0.01662 -0.01653 0.02307 D38 0.37684 0.00062 0.00000 0.11956 0.11917 0.49601 D39 2.49445 0.00113 0.00000 0.14292 0.14253 2.63698 D40 -1.75065 0.00095 0.00000 0.15006 0.15003 -1.60062 D41 -2.79558 -0.00027 0.00000 0.11181 0.11157 -2.68400 D42 -0.67796 0.00025 0.00000 0.13518 0.13493 -0.54303 D43 1.36012 0.00006 0.00000 0.14231 0.14243 1.50255 D44 -0.67695 0.00000 0.00000 -0.09820 -0.09813 -0.77508 D45 1.38568 0.00102 0.00000 -0.09071 -0.09083 1.29485 D46 -2.86336 0.00085 0.00000 -0.08412 -0.08400 -2.94736 D47 -2.80901 -0.00040 0.00000 -0.12076 -0.12060 -2.92961 D48 -0.74638 0.00062 0.00000 -0.11327 -0.11329 -0.85967 D49 1.28777 0.00045 0.00000 -0.10668 -0.10646 1.18131 D50 1.42845 -0.00014 0.00000 -0.12349 -0.12352 1.30493 D51 -2.79210 0.00089 0.00000 -0.11599 -0.11622 -2.90832 D52 -0.75795 0.00071 0.00000 -0.10941 -0.10939 -0.86735 D53 0.59136 -0.00031 0.00000 0.00973 0.00952 0.60088 D54 -2.55293 0.00027 0.00000 0.02192 0.02181 -2.53112 D55 -1.48219 -0.00125 0.00000 0.01510 0.01515 -1.46704 D56 1.65670 -0.00068 0.00000 0.02728 0.02744 1.68414 D57 2.76393 -0.00114 0.00000 0.00338 0.00317 2.76710 D58 -0.38036 -0.00056 0.00000 0.01556 0.01546 -0.36490 Item Value Threshold Converged? Maximum Force 0.011468 0.000450 NO RMS Force 0.001505 0.000300 NO Maximum Displacement 0.233987 0.001800 NO RMS Displacement 0.060351 0.001200 NO Predicted change in Energy=-9.365331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087056 -0.796785 6.697164 2 6 0 -0.343482 -0.849086 6.264265 3 6 0 -0.998765 0.165210 6.866343 4 6 0 -0.015305 0.918929 7.707004 5 8 0 1.238459 0.296079 7.578830 6 1 0 -0.704980 -1.592715 5.554413 7 1 0 -2.034897 0.474097 6.788313 8 8 0 -0.077178 1.905385 8.417459 9 8 0 2.082278 -1.458488 6.468674 10 6 0 -2.866677 1.653816 3.716117 11 6 0 -1.569788 1.031140 3.503351 12 6 0 -0.449404 1.678896 3.870642 13 6 0 -0.516070 3.015273 4.521378 14 6 0 -1.808577 3.194599 5.300070 15 6 0 -2.985983 2.716140 4.531241 16 1 0 -3.727534 1.255171 3.161315 17 1 0 -1.558402 0.051084 3.006470 18 1 0 0.552893 1.273323 3.675356 19 1 0 0.362959 3.175526 5.205016 20 1 0 -1.732744 2.578071 6.242679 21 1 0 -3.928274 3.266338 4.653742 22 1 0 -1.935189 4.261449 5.611399 23 1 0 -0.456309 3.794843 3.712065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495519 0.000000 3 C 2.303195 1.349329 0.000000 4 C 2.275666 2.305444 1.497330 0.000000 5 O 1.412306 2.354149 2.351581 1.405808 0.000000 6 H 2.269533 1.089750 2.213091 3.379003 3.382715 7 H 3.371949 2.210503 1.084006 2.262879 3.372161 8 O 3.408310 3.506319 2.506689 1.217238 2.241443 9 O 1.216769 2.509475 3.505334 3.403738 2.241201 10 C 5.524862 4.373110 3.953349 4.959593 5.797943 11 C 4.538785 3.558331 3.519320 4.483269 5.003607 12 C 4.059425 3.483007 3.401069 3.934929 4.302525 13 C 4.672884 4.242724 3.722192 3.846250 4.452011 14 C 5.125204 4.407671 3.505168 3.766673 4.783157 15 C 5.798406 4.764139 3.988607 4.705355 5.743728 16 H 6.316093 5.050545 4.728787 5.878520 6.715309 17 H 4.619367 3.591596 3.901902 5.022880 5.365531 18 H 3.701622 3.465625 3.717251 4.086885 4.081925 19 H 4.304658 4.221204 3.698148 3.390466 3.833107 20 H 4.421253 3.698096 2.597995 2.801177 3.977541 21 H 6.770383 5.690451 4.805687 5.490361 6.638804 22 H 5.991543 5.392340 4.385311 4.387477 5.446741 23 H 5.689977 5.300238 4.839211 4.942155 5.483198 6 7 8 9 10 6 H 0.000000 7 H 2.750073 0.000000 8 O 4.563757 2.921535 0.000000 9 O 2.936443 4.559407 4.447096 0.000000 10 C 4.311871 3.394405 5.472404 6.461824 0.000000 11 C 3.440837 3.364164 5.209668 5.322497 1.454276 12 C 3.688338 3.532440 4.567646 4.796078 2.422337 13 C 4.726141 3.728727 4.074791 5.527922 2.833260 14 C 4.919451 3.109215 3.791823 6.177023 2.449999 15 C 4.981575 3.320497 4.921499 6.846053 1.344319 16 H 4.793037 4.078016 6.432334 7.215018 1.098999 17 H 3.149987 3.835144 5.908575 5.245971 2.187221 18 H 3.650654 4.126248 4.825353 4.195764 3.440916 19 H 4.898846 3.943889 3.482351 5.101664 3.868200 20 H 4.350341 2.194475 2.814794 5.558712 2.919515 21 H 5.900105 3.992228 5.554160 7.857780 2.146243 22 H 5.982299 3.967254 4.108188 7.042205 3.355520 23 H 5.699286 4.794016 5.084733 6.452969 3.223955 11 12 13 14 15 11 C 0.000000 12 C 1.345269 0.000000 13 C 2.466472 1.487887 0.000000 14 C 2.822370 2.487564 1.519569 0.000000 15 C 2.429278 2.818954 2.487980 1.485364 0.000000 16 H 2.196144 3.380654 3.906563 3.466706 2.135656 17 H 1.098877 2.150916 3.488241 3.899344 3.386066 18 H 2.143365 1.098738 2.211974 3.450730 3.916364 19 H 3.351054 2.163421 1.125048 2.173699 3.446798 20 H 3.150154 2.842893 2.152746 1.128880 2.125722 21 H 3.447023 3.903301 3.423987 2.217206 1.098015 22 H 3.874568 3.450706 2.180595 1.118537 2.158446 23 H 2.986879 2.121892 1.125294 2.170410 2.869477 16 17 18 19 20 16 H 0.000000 17 H 2.485746 0.000000 18 H 4.311221 2.529594 0.000000 19 H 4.959497 4.276374 2.448328 0.000000 20 H 3.901802 4.109636 3.676636 2.413642 0.000000 21 H 2.512455 4.320609 5.001021 4.327451 2.796210 22 H 4.272367 4.965360 4.343698 2.574075 1.809216 23 H 4.177819 3.965880 2.716229 1.812086 3.084449 21 22 23 21 H 0.000000 22 H 2.424817 0.000000 23 H 3.636016 2.451994 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.525557 -0.782783 0.019319 2 6 0 -1.427842 -0.979894 -0.977047 3 6 0 -0.837097 0.214671 -1.188527 4 6 0 -1.524974 1.230931 -0.330600 5 8 0 -2.548284 0.581943 0.382105 6 1 0 -1.190450 -1.960912 -1.387904 7 1 0 0.005919 0.477810 -1.817138 8 8 0 -1.374484 2.421850 -0.128778 9 8 0 -3.353309 -1.503349 0.544807 10 6 0 2.939838 -0.880512 -0.783178 11 6 0 1.939740 -1.595815 -0.006608 12 6 0 1.388226 -1.011526 1.072368 13 6 0 1.763788 0.372318 1.469529 14 6 0 2.193278 1.201433 0.270697 15 6 0 3.104805 0.444223 -0.624880 16 1 0 3.575892 -1.461724 -1.465399 17 1 0 1.698679 -2.620988 -0.320360 18 1 0 0.673818 -1.535845 1.721935 19 1 0 0.913795 0.884868 1.999186 20 1 0 1.266302 1.465838 -0.316819 21 1 0 3.902527 1.006459 -1.128037 22 1 0 2.659505 2.162061 0.603788 23 1 0 2.617400 0.300608 2.199249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3241361 0.5090002 0.4383128 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 438.1750775907 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005621 -0.001526 -0.000410 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.908717884510E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9980 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 0.000109823 0.000094920 0.002183178 2 6 0.000187719 0.000788909 -0.000355265 3 6 0.004044088 -0.002003565 0.000716187 4 6 -0.001140050 -0.000196239 -0.000291818 5 8 0.003029001 -0.000967919 0.000001505 6 1 -0.000115175 -0.001182978 0.000565740 7 1 -0.005383288 0.000349376 0.000296717 8 8 -0.000006172 -0.000368394 0.000189216 9 8 -0.000605371 0.000513093 -0.000278185 10 6 -0.001709447 -0.000176801 -0.000917930 11 6 -0.001992196 0.002622308 -0.001226949 12 6 -0.000427509 -0.000583776 -0.000242782 13 6 0.001502129 0.001147890 -0.000993787 14 6 0.001322655 -0.000141703 0.002312080 15 6 0.001962866 0.000236496 -0.001821672 16 1 0.000399251 -0.001314397 -0.000630591 17 1 0.001028732 0.000100335 -0.000252065 18 1 0.000295681 0.000019334 -0.000220153 19 1 -0.002205473 -0.001143098 -0.001421812 20 1 -0.001124311 0.002119287 0.001191740 21 1 -0.000741378 -0.001581134 0.002050482 22 1 0.000526944 0.001028084 -0.001164107 23 1 0.001041483 0.000639972 0.000310271 ------------------------------------------------------------------- Cartesian Forces: Max 0.005383288 RMS 0.001403299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010426721 RMS 0.001579250 Search for a saddle point. Step number 25 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.19886 0.00180 0.00678 0.01349 0.01896 Eigenvalues --- 0.02104 0.02555 0.02828 0.03226 0.03425 Eigenvalues --- 0.04032 0.04182 0.04567 0.04745 0.05187 Eigenvalues --- 0.05819 0.06505 0.07175 0.07227 0.07822 Eigenvalues --- 0.08471 0.08609 0.09968 0.11345 0.12029 Eigenvalues --- 0.12712 0.13824 0.14287 0.15450 0.15869 Eigenvalues --- 0.18023 0.18707 0.19960 0.22360 0.24605 Eigenvalues --- 0.25969 0.29269 0.31461 0.31618 0.32450 Eigenvalues --- 0.32718 0.32999 0.35452 0.36082 0.36213 Eigenvalues --- 0.36556 0.37412 0.38382 0.38538 0.41131 Eigenvalues --- 0.41715 0.43422 0.45878 0.49199 0.58213 Eigenvalues --- 0.66851 0.73666 0.77777 0.85323 1.18575 Eigenvalues --- 1.20102 2.18832 8.69023 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 0.54398 0.52066 0.40302 -0.21136 -0.20791 A16 A15 D22 D23 A14 1 0.18848 -0.16745 -0.14758 -0.12313 0.09521 RFO step: Lambda0=1.340475006D-06 Lambda=-1.07674015D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05793372 RMS(Int)= 0.00115491 Iteration 2 RMS(Cart)= 0.00230283 RMS(Int)= 0.00010765 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00010765 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82612 0.00078 0.00000 0.00327 0.00326 2.82938 R2 2.66887 -0.00102 0.00000 -0.00407 -0.00409 2.66478 R3 2.29936 -0.00072 0.00000 -0.00015 -0.00015 2.29921 R4 2.54986 0.00013 0.00000 -0.00132 -0.00131 2.54855 R5 2.05933 0.00048 0.00000 0.00061 0.00061 2.05994 R6 2.82954 0.00062 0.00000 -0.00210 -0.00208 2.82746 R7 2.04848 0.00640 0.00000 0.01223 0.01223 2.06070 R8 2.65659 0.00183 0.00000 0.00742 0.00742 2.66401 R9 2.30025 -0.00019 0.00000 -0.00050 -0.00050 2.29974 R10 6.41450 0.00380 0.00000 0.21060 0.21060 6.62509 R11 2.74818 -0.00157 0.00000 -0.00719 -0.00721 2.74097 R12 2.54039 0.00150 0.00000 -0.00056 -0.00058 2.53981 R13 2.07681 0.00048 0.00000 0.00086 0.00086 2.07766 R14 2.54219 0.00000 0.00000 -0.00250 -0.00254 2.53965 R15 2.07658 0.00004 0.00000 0.00035 0.00035 2.07693 R16 2.81170 0.00046 0.00000 -0.00021 -0.00021 2.81149 R17 2.07631 0.00030 0.00000 0.00108 0.00108 2.07739 R18 2.87157 0.00111 0.00000 0.00429 0.00438 2.87595 R19 2.12603 -0.00275 0.00000 -0.01060 -0.01060 2.11543 R20 2.12650 0.00028 0.00000 -0.00093 -0.00093 2.12556 R21 2.80693 0.00172 0.00000 0.00506 0.00505 2.81198 R22 2.13327 -0.00024 0.00000 -0.00145 -0.00145 2.13182 R23 2.11373 0.00060 0.00000 0.00116 0.00116 2.11489 R24 2.07495 0.00007 0.00000 0.00168 0.00168 2.07662 A1 1.88632 0.00106 0.00000 0.00553 0.00549 1.89180 A2 2.35889 -0.00074 0.00000 -0.00751 -0.00750 2.35139 A3 2.03797 -0.00032 0.00000 0.00201 0.00203 2.03999 A4 1.88503 0.00028 0.00000 -0.00202 -0.00203 1.88300 A5 2.12908 -0.00046 0.00000 -0.00088 -0.00089 2.12819 A6 2.26856 0.00021 0.00000 0.00311 0.00311 2.27167 A7 1.88592 -0.00107 0.00000 -0.00074 -0.00094 1.88499 A8 2.27348 0.00123 0.00000 -0.00962 -0.00986 2.26362 A9 2.12325 -0.00012 0.00000 0.01156 0.01132 2.13457 A10 1.88763 0.00115 0.00000 0.00397 0.00397 1.89160 A11 2.34934 -0.00050 0.00000 -0.00121 -0.00122 2.34812 A12 2.04609 -0.00064 0.00000 -0.00282 -0.00282 2.04327 A13 1.87985 -0.00141 0.00000 -0.00691 -0.00695 1.87290 A14 1.98057 0.01043 0.00000 -0.05903 -0.05903 1.92155 A15 1.33366 0.00327 0.00000 0.00485 0.00484 1.33850 A16 1.31564 0.00052 0.00000 0.00198 0.00217 1.31781 A17 2.12091 -0.00303 0.00000 -0.02361 -0.02365 2.09725 A18 2.10158 -0.00045 0.00000 -0.01292 -0.01307 2.08851 A19 2.05937 -0.00060 0.00000 -0.01596 -0.01598 2.04339 A20 2.12143 0.00099 0.00000 0.02928 0.02940 2.15083 A21 2.09046 0.00017 0.00000 0.00032 -0.00004 2.09042 A22 2.04571 0.00099 0.00000 0.01470 0.01463 2.06034 A23 2.14631 -0.00117 0.00000 -0.01612 -0.01614 2.13017 A24 2.11130 0.00047 0.00000 0.00422 0.00403 2.11533 A25 2.13349 -0.00019 0.00000 0.00227 0.00236 2.13585 A26 2.03772 -0.00030 0.00000 -0.00641 -0.00631 2.03141 A27 1.94790 0.00057 0.00000 -0.00061 -0.00086 1.94704 A28 1.93766 0.00001 0.00000 -0.01221 -0.01221 1.92544 A29 1.88105 -0.00048 0.00000 0.00895 0.00886 1.88991 A30 1.91387 -0.00051 0.00000 -0.00893 -0.00903 1.90483 A31 1.90918 0.00050 0.00000 0.01670 0.01676 1.92595 A32 1.87219 -0.00010 0.00000 -0.00315 -0.00309 1.86910 A33 1.95085 -0.00195 0.00000 -0.01636 -0.01631 1.93454 A34 1.88210 0.00188 0.00000 0.01561 0.01556 1.89766 A35 1.92994 -0.00039 0.00000 -0.00511 -0.00508 1.92486 A36 1.88549 -0.00002 0.00000 -0.00496 -0.00493 1.88056 A37 1.94075 0.00123 0.00000 0.01279 0.01274 1.95349 A38 1.87140 -0.00066 0.00000 -0.00118 -0.00117 1.87024 A39 2.09214 0.00131 0.00000 0.01241 0.01229 2.10443 A40 2.14097 -0.00064 0.00000 -0.01183 -0.01179 2.12918 A41 2.05003 -0.00067 0.00000 -0.00067 -0.00064 2.04939 D1 -0.00136 -0.00012 0.00000 -0.01756 -0.01760 -0.01896 D2 3.10892 0.00066 0.00000 -0.01092 -0.01105 3.09787 D3 3.13394 -0.00001 0.00000 -0.01139 -0.01137 3.12257 D4 -0.03897 0.00077 0.00000 -0.00475 -0.00481 -0.04379 D5 -0.00373 0.00024 0.00000 0.00397 0.00401 0.00028 D6 -3.14035 0.00016 0.00000 -0.00086 -0.00091 -3.14126 D7 0.00558 -0.00005 0.00000 0.02299 0.02295 0.02853 D8 3.11184 0.00117 0.00000 0.06318 0.06288 -3.10847 D9 -3.10135 -0.00090 0.00000 0.01575 0.01579 -3.08557 D10 0.00490 0.00032 0.00000 0.05593 0.05572 0.06062 D11 -0.00805 0.00020 0.00000 -0.02116 -0.02117 -0.02922 D12 3.11561 0.00062 0.00000 -0.02561 -0.02550 3.09011 D13 -3.11796 -0.00093 0.00000 -0.05670 -0.05703 3.10819 D14 0.00569 -0.00051 0.00000 -0.06115 -0.06136 -0.05567 D15 -1.15757 -0.00165 0.00000 -0.05350 -0.05352 -1.21109 D16 1.94456 -0.00029 0.00000 -0.00890 -0.00888 1.93567 D17 0.00704 -0.00027 0.00000 0.00968 0.00966 0.01670 D18 -3.12019 -0.00061 0.00000 0.01325 0.01312 -3.10707 D19 0.21886 -0.00219 0.00000 -0.02250 -0.02262 0.19623 D20 -1.99700 0.00025 0.00000 -0.00421 -0.00421 -2.00121 D21 2.22116 -0.00110 0.00000 -0.03887 -0.03876 2.18240 D22 -1.37132 -0.00254 0.00000 -0.05093 -0.05095 -1.42227 D23 1.80923 -0.00208 0.00000 -0.01958 -0.01934 1.78989 D24 -0.25941 0.00091 0.00000 -0.03740 -0.03736 -0.29678 D25 2.92114 0.00137 0.00000 -0.00605 -0.00575 2.91539 D26 2.83970 -0.00066 0.00000 -0.02624 -0.02641 2.81328 D27 -0.26294 -0.00019 0.00000 0.00511 0.00520 -0.25774 D28 1.03959 0.00401 0.00000 0.01524 0.01526 1.05486 D29 -2.11211 0.00374 0.00000 0.00415 0.00417 -2.10794 D30 -0.08159 -0.00088 0.00000 0.00003 0.00006 -0.08153 D31 3.04989 -0.00116 0.00000 -0.01107 -0.01103 3.03887 D32 3.10402 0.00078 0.00000 -0.01037 -0.01039 3.09363 D33 -0.04768 0.00051 0.00000 -0.02147 -0.02148 -0.06916 D34 0.02381 -0.00061 0.00000 0.04788 0.04792 0.07173 D35 -3.07722 0.00007 0.00000 0.04557 0.04556 -3.03167 D36 3.12410 -0.00105 0.00000 0.01539 0.01573 3.13983 D37 0.02307 -0.00036 0.00000 0.01308 0.01337 0.03644 D38 0.49601 0.00072 0.00000 -0.02066 -0.02055 0.47546 D39 2.63698 0.00047 0.00000 -0.04135 -0.04129 2.59569 D40 -1.60062 0.00007 0.00000 -0.04663 -0.04660 -1.64722 D41 -2.68400 0.00007 0.00000 -0.01828 -0.01814 -2.70215 D42 -0.54303 -0.00017 0.00000 -0.03898 -0.03888 -0.58192 D43 1.50255 -0.00058 0.00000 -0.04425 -0.04420 1.45836 D44 -0.77508 0.00061 0.00000 -0.00568 -0.00560 -0.78069 D45 1.29485 0.00063 0.00000 -0.01147 -0.01151 1.28334 D46 -2.94736 0.00072 0.00000 -0.00658 -0.00663 -2.95399 D47 -2.92961 0.00057 0.00000 0.01669 0.01678 -2.91283 D48 -0.85967 0.00059 0.00000 0.01089 0.01087 -0.84880 D49 1.18131 0.00068 0.00000 0.01578 0.01575 1.19706 D50 1.30493 0.00069 0.00000 0.01593 0.01606 1.32099 D51 -2.90832 0.00071 0.00000 0.01013 0.01015 -2.89817 D52 -0.86735 0.00080 0.00000 0.01502 0.01503 -0.85231 D53 0.60088 -0.00010 0.00000 0.01952 0.01950 0.62038 D54 -2.53112 0.00016 0.00000 0.03012 0.03017 -2.50095 D55 -1.46704 -0.00125 0.00000 0.01312 0.01305 -1.45400 D56 1.68414 -0.00099 0.00000 0.02371 0.02371 1.70785 D57 2.76710 -0.00113 0.00000 0.01029 0.01023 2.77733 D58 -0.36490 -0.00087 0.00000 0.02088 0.02089 -0.34401 Item Value Threshold Converged? Maximum Force 0.010427 0.000450 NO RMS Force 0.001579 0.000300 NO Maximum Displacement 0.202948 0.001800 NO RMS Displacement 0.058622 0.001200 NO Predicted change in Energy=-5.911332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071943 -0.867895 6.725085 2 6 0 -0.367115 -0.892852 6.312502 3 6 0 -0.989375 0.139614 6.917173 4 6 0 0.030700 0.893798 7.710488 5 8 0 1.271390 0.237849 7.577171 6 1 0 -0.754946 -1.637961 5.617761 7 1 0 -2.038753 0.434628 6.886982 8 8 0 0.008860 1.905317 8.386783 9 8 0 2.042261 -1.563200 6.489796 10 6 0 -2.858091 1.646886 3.701061 11 6 0 -1.549066 1.053384 3.506030 12 6 0 -0.446251 1.745252 3.839582 13 6 0 -0.541112 3.079072 4.491807 14 6 0 -1.830229 3.221769 5.288025 15 6 0 -2.991868 2.711312 4.510669 16 1 0 -3.695622 1.206743 3.141054 17 1 0 -1.495278 0.067920 3.022388 18 1 0 0.566863 1.380718 3.617779 19 1 0 0.331492 3.241134 5.174035 20 1 0 -1.746220 2.602651 6.227319 21 1 0 -3.944725 3.249128 4.612656 22 1 0 -1.974576 4.285226 5.605395 23 1 0 -0.486194 3.867802 3.691767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497243 0.000000 3 C 2.302391 1.348637 0.000000 4 C 2.271292 2.303203 1.496228 0.000000 5 O 1.410142 2.358511 2.357182 1.409735 0.000000 6 H 2.270834 1.090075 2.214317 3.377358 3.385851 7 H 3.376270 2.210566 1.090476 2.274123 3.387053 8 O 3.403247 3.503392 2.504783 1.216973 2.242744 9 O 1.216687 2.507169 3.503291 3.401956 2.240626 10 C 5.560037 4.413032 4.013395 4.998776 5.836285 11 C 4.574201 3.614018 3.575489 4.494285 5.019388 12 C 4.178466 3.616793 3.513492 3.992039 4.380882 13 C 4.813317 4.372801 3.837154 3.932213 4.569155 14 C 5.216617 4.485573 3.586201 3.840681 4.874834 15 C 5.850548 4.808942 4.051526 4.762154 5.804896 16 H 6.314988 5.054240 4.766719 5.904502 6.729718 17 H 4.601775 3.608418 3.928158 4.998896 5.331920 18 H 3.868684 3.647324 3.853338 4.156300 4.180824 19 H 4.454003 4.344422 3.795082 3.469013 3.959569 20 H 4.498277 3.758687 2.667445 2.877049 4.064524 21 H 6.824895 5.731036 4.869699 5.563106 6.712973 22 H 6.090126 5.467762 4.458417 4.467027 5.550266 23 H 5.835720 5.435647 4.955383 5.026132 5.600181 6 7 8 9 10 6 H 0.000000 7 H 2.748582 0.000000 8 O 4.561327 2.933436 0.000000 9 O 2.930939 4.561112 4.445659 0.000000 10 C 4.345938 3.505849 5.499289 6.488077 0.000000 11 C 3.511890 3.471813 5.193714 5.352290 1.450458 12 C 3.834494 3.679734 4.572722 4.915504 2.417817 13 C 4.854265 3.869480 4.104997 5.675955 2.836340 14 C 4.988179 3.219985 3.836351 6.271871 2.460734 15 C 5.014543 3.426161 4.967721 6.894262 1.344010 16 H 4.782676 4.168136 6.459788 7.197914 1.099451 17 H 3.192817 3.919812 5.866446 5.215137 2.193397 18 H 3.854805 4.286258 4.830110 4.369432 3.436290 19 H 5.018247 4.053236 3.494316 5.266838 3.858072 20 H 4.397382 2.284963 2.868774 5.637002 2.920911 21 H 5.921872 4.089829 5.628560 7.907349 2.139850 22 H 6.047461 4.058779 4.163424 7.149911 3.371635 23 H 5.839101 4.940296 5.112690 6.611946 3.249377 11 12 13 14 15 11 C 0.000000 12 C 1.343927 0.000000 13 C 2.468023 1.487774 0.000000 14 C 2.820718 2.488671 1.521889 0.000000 15 C 2.416547 2.804246 2.478266 1.488037 0.000000 16 H 2.182758 3.366949 3.909103 3.485615 2.152869 17 H 1.099064 2.140492 3.483771 3.897700 3.382644 18 H 2.144013 1.099309 2.208153 3.453294 3.902857 19 H 3.332415 2.150189 1.119436 2.164811 3.430085 20 H 3.137596 2.850674 2.165932 1.128113 2.123754 21 H 3.432943 3.885693 3.410001 2.219903 1.098902 22 H 3.877266 3.450411 2.179381 1.119151 2.170371 23 H 3.014157 2.128065 1.124800 2.184451 2.878623 16 17 18 19 20 16 H 0.000000 17 H 2.480426 0.000000 18 H 4.292588 2.516020 0.000000 19 H 4.948678 4.246876 2.436899 0.000000 20 H 3.908166 4.093826 3.695019 2.415358 0.000000 21 H 2.529625 4.318429 4.983489 4.312916 2.803301 22 H 4.302561 4.968633 4.341162 2.567908 1.808312 23 H 4.205348 3.988160 2.701849 1.805116 3.101177 21 22 23 21 H 0.000000 22 H 2.437317 0.000000 23 H 3.632111 2.459979 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568417 -0.774849 0.031441 2 6 0 -1.480030 -0.985227 -0.974982 3 6 0 -0.892391 0.206679 -1.204901 4 6 0 -1.551015 1.223892 -0.327298 5 8 0 -2.576709 0.586288 0.399866 6 1 0 -1.252441 -1.971093 -1.380613 7 1 0 -0.084322 0.464137 -1.890376 8 8 0 -1.376151 2.409358 -0.114894 9 8 0 -3.394425 -1.493476 0.562115 10 6 0 2.928725 -0.946483 -0.784630 11 6 0 1.932385 -1.590790 0.049638 12 6 0 1.457856 -0.954818 1.134305 13 6 0 1.867575 0.440006 1.450640 14 6 0 2.253992 1.207777 0.194712 15 6 0 3.122014 0.379882 -0.685846 16 1 0 3.514670 -1.592596 -1.453958 17 1 0 1.640458 -2.621408 -0.196425 18 1 0 0.780125 -1.439572 1.851366 19 1 0 1.036609 0.980870 1.970352 20 1 0 1.316197 1.455363 -0.381379 21 1 0 3.928694 0.892664 -1.227978 22 1 0 2.739882 2.178381 0.467362 23 1 0 2.734245 0.399480 2.166473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3184221 0.4950742 0.4294890 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 436.2793645077 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.012490 -0.005485 0.002620 Ang= 1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.912134013512E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9980 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 0.000408466 -0.000073180 -0.000918662 2 6 0.001462555 0.000010634 0.000433509 3 6 -0.000636361 -0.002021490 0.001121814 4 6 0.000098984 0.000301323 0.000692115 5 8 -0.001369225 0.000017385 -0.000278742 6 1 -0.000100081 -0.001096416 0.000990708 7 1 -0.000150325 0.001285945 -0.000247951 8 8 0.000054304 -0.000200881 0.000529959 9 8 0.000236104 -0.000160821 -0.000037347 10 6 -0.001150084 -0.001824568 0.001810710 11 6 0.002286965 0.000375252 -0.005241526 12 6 0.001870643 0.000777840 0.000692045 13 6 0.000293883 -0.000464541 0.000617183 14 6 0.000244540 -0.001374063 -0.002874333 15 6 -0.002438095 0.003485389 -0.001212549 16 1 -0.000577168 0.001140133 0.000489680 17 1 -0.000458588 -0.000210000 -0.000166440 18 1 -0.000013567 -0.000592271 0.000412249 19 1 0.001291731 0.000059246 0.000929828 20 1 0.000169438 0.001519167 0.000755645 21 1 -0.000404414 -0.001430737 0.002719561 22 1 -0.000557448 0.000188726 -0.001697165 23 1 -0.000562258 0.000287929 0.000479708 ------------------------------------------------------------------- Cartesian Forces: Max 0.005241526 RMS 0.001281757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007965621 RMS 0.001229907 Search for a saddle point. Step number 26 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19900 0.00251 0.00438 0.01361 0.01894 Eigenvalues --- 0.02123 0.02558 0.02836 0.03265 0.03425 Eigenvalues --- 0.04028 0.04180 0.04569 0.04746 0.05178 Eigenvalues --- 0.05811 0.06486 0.07180 0.07430 0.07814 Eigenvalues --- 0.08567 0.08618 0.10003 0.11346 0.12037 Eigenvalues --- 0.12719 0.13809 0.14287 0.15483 0.15877 Eigenvalues --- 0.18037 0.18693 0.20100 0.22511 0.24640 Eigenvalues --- 0.25969 0.29282 0.31467 0.31620 0.32484 Eigenvalues --- 0.32733 0.32995 0.35461 0.36070 0.36211 Eigenvalues --- 0.36552 0.37414 0.38398 0.38499 0.41115 Eigenvalues --- 0.41717 0.43410 0.45874 0.49200 0.58233 Eigenvalues --- 0.66866 0.73653 0.77768 0.85326 1.18576 Eigenvalues --- 1.20103 2.19558 8.69589 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D15 D16 1 -0.54358 -0.51910 -0.40831 0.20911 0.20792 A16 A15 D22 D23 A14 1 -0.18714 0.16726 0.14576 0.12213 -0.09795 RFO step: Lambda0=3.990920490D-06 Lambda=-3.87406574D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01547048 RMS(Int)= 0.00012898 Iteration 2 RMS(Cart)= 0.00017197 RMS(Int)= 0.00005213 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82938 -0.00034 0.00000 -0.00108 -0.00108 2.82829 R2 2.66478 -0.00003 0.00000 0.00168 0.00167 2.66646 R3 2.29921 0.00029 0.00000 -0.00006 -0.00006 2.29914 R4 2.54855 0.00132 0.00000 -0.00025 -0.00025 2.54831 R5 2.05994 0.00015 0.00000 0.00042 0.00042 2.06037 R6 2.82746 0.00019 0.00000 0.00099 0.00100 2.82846 R7 2.06070 0.00109 0.00000 -0.00994 -0.00994 2.05076 R8 2.66401 -0.00051 0.00000 -0.00212 -0.00212 2.66190 R9 2.29974 0.00013 0.00000 -0.00007 -0.00007 2.29967 R10 6.62509 0.00275 0.00000 -0.00187 -0.00187 6.62322 R11 2.74097 0.00337 0.00000 0.00698 0.00704 2.74801 R12 2.53981 0.00109 0.00000 0.00047 0.00051 2.54032 R13 2.07766 -0.00027 0.00000 -0.00171 -0.00171 2.07595 R14 2.53965 0.00217 0.00000 0.00119 0.00121 2.54086 R15 2.07693 0.00024 0.00000 0.00010 0.00010 2.07703 R16 2.81149 0.00068 0.00000 -0.00042 -0.00046 2.81102 R17 2.07739 0.00010 0.00000 -0.00006 -0.00006 2.07733 R18 2.87595 0.00027 0.00000 -0.00083 -0.00089 2.87506 R19 2.11543 0.00158 0.00000 0.00538 0.00538 2.12081 R20 2.12556 -0.00017 0.00000 -0.00101 -0.00101 2.12456 R21 2.81198 -0.00053 0.00000 -0.00256 -0.00257 2.80941 R22 2.13182 -0.00019 0.00000 0.00127 0.00127 2.13309 R23 2.11489 -0.00023 0.00000 -0.00032 -0.00032 2.11457 R24 2.07662 -0.00010 0.00000 -0.00145 -0.00145 2.07517 A1 1.89180 -0.00063 0.00000 -0.00311 -0.00312 1.88868 A2 2.35139 0.00033 0.00000 0.00328 0.00328 2.35467 A3 2.03999 0.00029 0.00000 -0.00018 -0.00018 2.03982 A4 1.88300 0.00033 0.00000 0.00140 0.00140 1.88440 A5 2.12819 -0.00048 0.00000 0.00266 0.00266 2.13085 A6 2.27167 0.00016 0.00000 -0.00406 -0.00406 2.26761 A7 1.88499 -0.00036 0.00000 0.00078 0.00076 1.88575 A8 2.26362 0.00185 0.00000 0.00237 0.00236 2.26597 A9 2.13457 -0.00149 0.00000 -0.00319 -0.00321 2.13136 A10 1.89160 -0.00032 0.00000 -0.00269 -0.00269 1.88892 A11 2.34812 0.00037 0.00000 0.00140 0.00140 2.34952 A12 2.04327 -0.00004 0.00000 0.00125 0.00125 2.04452 A13 1.87290 0.00101 0.00000 0.00365 0.00364 1.87653 A14 1.92155 0.00797 0.00000 -0.01439 -0.01439 1.90716 A15 1.33850 0.00303 0.00000 0.01040 0.01043 1.34893 A16 1.31781 0.00052 0.00000 0.01442 0.01444 1.33225 A17 2.09725 -0.00204 0.00000 -0.01164 -0.01170 2.08556 A18 2.08851 0.00092 0.00000 0.00478 0.00469 2.09319 A19 2.04339 0.00057 0.00000 0.01471 0.01473 2.05812 A20 2.15083 -0.00153 0.00000 -0.01992 -0.01995 2.13088 A21 2.09042 -0.00023 0.00000 0.00505 0.00499 2.09541 A22 2.06034 -0.00032 0.00000 -0.00792 -0.00789 2.05246 A23 2.13017 0.00059 0.00000 0.00278 0.00280 2.13298 A24 2.11533 -0.00078 0.00000 -0.00161 -0.00176 2.11358 A25 2.13585 0.00007 0.00000 -0.00400 -0.00394 2.13191 A26 2.03141 0.00070 0.00000 0.00583 0.00589 2.03731 A27 1.94704 0.00055 0.00000 0.00558 0.00536 1.95240 A28 1.92544 0.00015 0.00000 0.00088 0.00098 1.92643 A29 1.88991 -0.00013 0.00000 0.00166 0.00170 1.89162 A30 1.90483 0.00020 0.00000 -0.00781 -0.00779 1.89705 A31 1.92595 -0.00098 0.00000 -0.00260 -0.00253 1.92342 A32 1.86910 0.00019 0.00000 0.00224 0.00219 1.87130 A33 1.93454 0.00207 0.00000 0.01740 0.01735 1.95189 A34 1.89766 -0.00064 0.00000 -0.01358 -0.01359 1.88407 A35 1.92486 -0.00040 0.00000 0.00531 0.00540 1.93026 A36 1.88056 0.00004 0.00000 0.00105 0.00110 1.88166 A37 1.95349 -0.00137 0.00000 -0.01388 -0.01389 1.93960 A38 1.87024 0.00025 0.00000 0.00285 0.00284 1.87307 A39 2.10443 -0.00145 0.00000 -0.00922 -0.00930 2.09513 A40 2.12918 0.00143 0.00000 0.00960 0.00960 2.13878 A41 2.04939 0.00002 0.00000 -0.00059 -0.00059 2.04880 D1 -0.01896 0.00061 0.00000 0.00798 0.00797 -0.01100 D2 3.09787 0.00084 0.00000 0.00763 0.00762 3.10549 D3 3.12257 0.00000 0.00000 0.00155 0.00154 3.12411 D4 -0.04379 0.00023 0.00000 0.00121 0.00120 -0.04258 D5 0.00028 -0.00019 0.00000 -0.00918 -0.00919 -0.00891 D6 -3.14126 0.00030 0.00000 -0.00407 -0.00409 3.13783 D7 0.02853 -0.00074 0.00000 -0.00340 -0.00341 0.02512 D8 -3.10847 -0.00009 0.00000 0.00738 0.00740 -3.10107 D9 -3.08557 -0.00099 0.00000 -0.00315 -0.00317 -3.08874 D10 0.06062 -0.00033 0.00000 0.00763 0.00764 0.06826 D11 -0.02922 0.00067 0.00000 -0.00214 -0.00214 -0.03136 D12 3.09011 0.00063 0.00000 -0.00423 -0.00423 3.08588 D13 3.10819 0.00008 0.00000 -0.01194 -0.01192 3.09627 D14 -0.05567 0.00004 0.00000 -0.01403 -0.01401 -0.06968 D15 -1.21109 -0.00127 0.00000 -0.01553 -0.01553 -1.22662 D16 1.93567 -0.00053 0.00000 -0.00340 -0.00340 1.93227 D17 0.01670 -0.00025 0.00000 0.00711 0.00712 0.02382 D18 -3.10707 -0.00023 0.00000 0.00877 0.00878 -3.09829 D19 0.19623 -0.00165 0.00000 -0.00446 -0.00434 0.19189 D20 -2.00121 -0.00096 0.00000 0.00210 0.00203 -1.99918 D21 2.18240 0.00063 0.00000 0.01810 0.01804 2.20044 D22 -1.42227 -0.00054 0.00000 -0.01137 -0.01137 -1.43364 D23 1.78989 -0.00139 0.00000 -0.01004 -0.00999 1.77990 D24 -0.29678 0.00189 0.00000 0.01210 0.01214 -0.28463 D25 2.91539 0.00104 0.00000 0.01344 0.01352 2.92891 D26 2.81328 0.00038 0.00000 -0.00298 -0.00315 2.81014 D27 -0.25774 -0.00048 0.00000 -0.00164 -0.00177 -0.25950 D28 1.05486 0.00325 0.00000 0.01144 0.01146 1.06631 D29 -2.10794 0.00313 0.00000 -0.00098 -0.00099 -2.10892 D30 -0.08153 -0.00051 0.00000 -0.00998 -0.00999 -0.09152 D31 3.03887 -0.00062 0.00000 -0.02240 -0.02243 3.01643 D32 3.09363 0.00106 0.00000 0.00539 0.00528 3.09891 D33 -0.06916 0.00094 0.00000 -0.00704 -0.00717 -0.07632 D34 0.07173 -0.00138 0.00000 0.01112 0.01115 0.08288 D35 -3.03167 -0.00120 0.00000 0.00372 0.00380 -3.02787 D36 3.13983 -0.00053 0.00000 0.00929 0.00927 -3.13408 D37 0.03644 -0.00035 0.00000 0.00190 0.00192 0.03836 D38 0.47546 -0.00055 0.00000 -0.03463 -0.03457 0.44089 D39 2.59569 0.00018 0.00000 -0.04017 -0.04016 2.55553 D40 -1.64722 0.00041 0.00000 -0.03601 -0.03597 -1.68319 D41 -2.70215 -0.00072 0.00000 -0.02785 -0.02780 -2.72994 D42 -0.58192 0.00000 0.00000 -0.03339 -0.03339 -0.61531 D43 1.45836 0.00024 0.00000 -0.02924 -0.02919 1.42917 D44 -0.78069 0.00033 0.00000 0.02690 0.02701 -0.75368 D45 1.28334 0.00121 0.00000 0.03009 0.03008 1.31342 D46 -2.95399 0.00091 0.00000 0.02855 0.02854 -2.92545 D47 -2.91283 -0.00036 0.00000 0.02747 0.02760 -2.88523 D48 -0.84880 0.00052 0.00000 0.03066 0.03066 -0.81814 D49 1.19706 0.00022 0.00000 0.02912 0.02912 1.22618 D50 1.32099 -0.00013 0.00000 0.03093 0.03101 1.35200 D51 -2.89817 0.00074 0.00000 0.03413 0.03408 -2.86409 D52 -0.85231 0.00045 0.00000 0.03259 0.03254 -0.81978 D53 0.62038 -0.00060 0.00000 -0.00995 -0.00993 0.61045 D54 -2.50095 -0.00051 0.00000 0.00179 0.00175 -2.49920 D55 -1.45400 -0.00104 0.00000 -0.00410 -0.00408 -1.45808 D56 1.70785 -0.00095 0.00000 0.00765 0.00760 1.71546 D57 2.77733 -0.00059 0.00000 -0.00030 -0.00033 2.77700 D58 -0.34401 -0.00049 0.00000 0.01144 0.01135 -0.33265 Item Value Threshold Converged? Maximum Force 0.007966 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.056693 0.001800 NO RMS Displacement 0.015442 0.001200 NO Predicted change in Energy=-1.946973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069546 -0.868622 6.716144 2 6 0 -0.372095 -0.902073 6.315431 3 6 0 -0.995658 0.130138 6.918902 4 6 0 0.024561 0.892481 7.705198 5 8 0 1.264521 0.238042 7.569537 6 1 0 -0.764809 -1.651274 5.627517 7 1 0 -2.042333 0.416236 6.901284 8 8 0 0.003325 1.908379 8.374846 9 8 0 2.043546 -1.557680 6.477878 10 6 0 -2.855050 1.634841 3.717178 11 6 0 -1.537996 1.053919 3.510917 12 6 0 -0.435548 1.753771 3.831340 13 6 0 -0.534162 3.081460 4.494861 14 6 0 -1.831840 3.229974 5.275047 15 6 0 -2.997436 2.708152 4.513933 16 1 0 -3.701575 1.197406 3.170507 17 1 0 -1.486271 0.068514 3.026805 18 1 0 0.575555 1.393441 3.594181 19 1 0 0.327505 3.231856 5.198023 20 1 0 -1.739144 2.624076 6.222913 21 1 0 -3.947407 3.250547 4.610172 22 1 0 -1.990743 4.296118 5.575394 23 1 0 -0.462407 3.878593 3.705298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496669 0.000000 3 C 2.302976 1.348506 0.000000 4 C 2.274139 2.304173 1.496755 0.000000 5 O 1.411028 2.356089 2.354438 1.408615 0.000000 6 H 2.272116 1.090299 2.212329 3.377952 3.385135 7 H 3.371784 2.207002 1.085215 2.268289 3.378401 8 O 3.405856 3.504393 2.505968 1.216933 2.242580 9 O 1.216655 2.508292 3.504282 3.403808 2.241253 10 C 5.537470 4.399081 3.996562 4.974692 5.810558 11 C 4.557293 3.612552 3.572376 4.478799 4.999215 12 C 4.179036 3.637065 3.533121 3.995034 4.377417 13 C 4.807195 4.382839 3.846981 3.925566 4.557842 14 C 5.224297 4.504116 3.606999 3.849120 4.878913 15 C 5.846656 4.813682 4.054275 4.755344 5.796761 16 H 6.293139 5.038233 4.744630 5.877116 6.703279 17 H 4.584937 3.605342 3.923382 4.984867 5.313380 18 H 3.886850 3.684105 3.888240 4.177920 4.196793 19 H 4.435001 4.339056 3.785873 3.442437 3.932557 20 H 4.508986 3.783003 2.693863 2.882056 4.065533 21 H 6.824404 5.738904 4.876475 5.560233 6.707997 22 H 6.110746 5.494439 4.488941 4.492467 5.571475 23 H 5.826502 5.447542 4.966137 5.015297 5.582852 6 7 8 9 10 6 H 0.000000 7 H 2.743929 0.000000 8 O 4.561686 2.929605 0.000000 9 O 2.935768 4.557414 4.446859 0.000000 10 C 4.337863 3.504859 5.471654 6.466057 0.000000 11 C 3.520779 3.486486 5.173353 5.333924 1.454183 12 C 3.863806 3.714204 4.567270 4.910781 2.425112 13 C 4.871846 3.894724 4.088924 5.665559 2.843241 14 C 5.008929 3.256697 3.837081 6.275910 2.453235 15 C 5.022877 3.444495 4.954881 6.889550 1.344280 16 H 4.772470 4.157163 6.427823 7.178831 1.098546 17 H 3.200294 3.929594 5.848551 5.197501 2.191701 18 H 3.898888 4.329572 4.842248 4.379477 3.441286 19 H 5.022208 4.055236 3.456717 5.246187 3.856425 20 H 4.425206 2.329521 2.859936 5.644540 2.915912 21 H 5.932265 4.112398 5.619828 7.905624 2.145038 22 H 6.072652 4.100503 4.185037 7.166374 3.358926 23 H 5.862235 4.969749 5.089532 6.596974 3.280137 11 12 13 14 15 11 C 0.000000 12 C 1.344565 0.000000 13 C 2.467134 1.487529 0.000000 14 C 2.816685 2.492608 1.521419 0.000000 15 C 2.423323 2.817809 2.491474 1.486676 0.000000 16 H 2.194890 3.378339 3.916131 3.472223 2.140785 17 H 1.099119 2.142752 3.484185 3.894720 3.385685 18 H 2.142266 1.099277 2.211810 3.463193 3.916717 19 H 3.327135 2.152860 1.122286 2.160719 3.434745 20 H 3.140188 2.859443 2.155771 1.128784 2.123907 21 H 3.440756 3.896162 3.419376 2.217681 1.098135 22 H 3.870258 3.453097 2.182790 1.118982 2.159112 23 H 3.028771 2.128726 1.124268 2.181780 2.906921 16 17 18 19 20 16 H 0.000000 17 H 2.490506 0.000000 18 H 4.302530 2.515646 0.000000 19 H 4.948059 4.243902 2.452265 0.000000 20 H 3.899193 4.099994 3.712482 2.385547 0.000000 21 H 2.519615 4.323145 4.993823 4.315182 2.805321 22 H 4.279304 4.962100 4.351622 2.578631 1.810609 23 H 4.238746 4.003167 2.695494 1.808441 3.089054 21 22 23 21 H 0.000000 22 H 2.419381 0.000000 23 H 3.654923 2.450999 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566703 -0.770266 0.033678 2 6 0 -1.489895 -0.981167 -0.984174 3 6 0 -0.896707 0.207729 -1.214656 4 6 0 -1.542418 1.227404 -0.329447 5 8 0 -2.567273 0.592602 0.399178 6 1 0 -1.269549 -1.965163 -1.398846 7 1 0 -0.102051 0.465375 -1.907354 8 8 0 -1.357111 2.410245 -0.111555 9 8 0 -3.391976 -1.484257 0.571627 10 6 0 2.905103 -0.951708 -0.796977 11 6 0 1.915688 -1.592863 0.054271 12 6 0 1.456575 -0.959724 1.147983 13 6 0 1.863977 0.437682 1.454616 14 6 0 2.269908 1.197623 0.200652 15 6 0 3.120872 0.371261 -0.695557 16 1 0 3.487295 -1.587470 -1.477905 17 1 0 1.621318 -2.622427 -0.193533 18 1 0 0.790042 -1.450455 1.871397 19 1 0 1.023358 0.989315 1.953201 20 1 0 1.329727 1.463607 -0.364561 21 1 0 3.933163 0.880102 -1.231434 22 1 0 2.779653 2.156822 0.469391 23 1 0 2.719519 0.405755 2.183317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3136459 0.4959653 0.4310221 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 436.2681211090 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000056 -0.000470 0.001744 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.913572489868E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9980 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 -0.000098070 0.000350872 0.000260829 2 6 0.001086446 -0.000202615 -0.000498615 3 6 0.002221826 -0.002581467 0.002271410 4 6 -0.000100086 -0.000357356 -0.000208186 5 8 0.000495562 -0.000045954 -0.000359775 6 1 0.000194649 -0.001116672 0.000998149 7 1 -0.003749730 0.002340786 -0.000778750 8 8 -0.000005858 -0.000269131 0.000615127 9 8 -0.000057968 0.000148668 -0.000128289 10 6 0.000319837 -0.000730908 0.001192797 11 6 -0.001509273 0.001602659 -0.004520430 12 6 -0.000726894 0.000076891 0.001321266 13 6 0.000487732 0.000413196 0.000405259 14 6 0.000230398 -0.000964819 -0.000042134 15 6 0.001654649 0.002075997 -0.002633545 16 1 0.000200746 -0.000850935 -0.000490828 17 1 -0.000049783 -0.000077056 -0.000248141 18 1 0.000114138 -0.000081479 0.000585790 19 1 0.000422446 -0.000257764 -0.000543266 20 1 -0.000736687 0.001657284 0.001020051 21 1 -0.000958211 -0.002028919 0.002848064 22 1 0.000658213 0.000592260 -0.001232374 23 1 -0.000094080 0.000306461 0.000165592 ------------------------------------------------------------------- Cartesian Forces: Max 0.004520430 RMS 0.001256622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007674676 RMS 0.001145269 Search for a saddle point. Step number 27 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.19894 -0.00157 0.00537 0.01361 0.01893 Eigenvalues --- 0.02157 0.02569 0.02842 0.03302 0.03448 Eigenvalues --- 0.04039 0.04180 0.04569 0.04746 0.05180 Eigenvalues --- 0.05815 0.06477 0.07182 0.07605 0.07837 Eigenvalues --- 0.08598 0.08739 0.10039 0.11346 0.12053 Eigenvalues --- 0.12719 0.13806 0.14304 0.15470 0.15912 Eigenvalues --- 0.18049 0.18726 0.20326 0.22555 0.24660 Eigenvalues --- 0.25992 0.29293 0.31470 0.31674 0.32511 Eigenvalues --- 0.32751 0.32999 0.35501 0.36094 0.36237 Eigenvalues --- 0.36570 0.37427 0.38406 0.38587 0.41174 Eigenvalues --- 0.41719 0.43438 0.45924 0.49250 0.58284 Eigenvalues --- 0.66950 0.73730 0.77787 0.85365 1.18576 Eigenvalues --- 1.20103 2.19727 8.70482 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 -0.54465 -0.51861 -0.40773 0.20752 0.20555 A16 A15 D22 D23 A14 1 -0.18492 0.16816 0.14384 0.12159 -0.10158 RFO step: Lambda0=2.657650754D-06 Lambda=-1.76382120D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07530388 RMS(Int)= 0.00357766 Iteration 2 RMS(Cart)= 0.00458524 RMS(Int)= 0.00081927 Iteration 3 RMS(Cart)= 0.00001043 RMS(Int)= 0.00081923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82829 -0.00006 0.00000 -0.00133 -0.00133 2.82696 R2 2.66646 -0.00054 0.00000 0.00051 0.00051 2.66696 R3 2.29914 -0.00011 0.00000 0.00038 0.00038 2.29952 R4 2.54831 0.00143 0.00000 0.00483 0.00484 2.55314 R5 2.06037 0.00007 0.00000 -0.00159 -0.00159 2.05878 R6 2.82846 0.00026 0.00000 -0.00135 -0.00135 2.82711 R7 2.05076 0.00473 0.00000 0.02147 0.02147 2.07223 R8 2.66190 0.00011 0.00000 -0.00159 -0.00159 2.66030 R9 2.29967 0.00011 0.00000 0.00126 0.00126 2.30094 R10 6.62322 0.00257 0.00000 -0.21789 -0.21789 6.40534 R11 2.74801 -0.00154 0.00000 -0.02405 -0.02355 2.72445 R12 2.54032 0.00106 0.00000 -0.00290 -0.00216 2.53816 R13 2.07595 0.00043 0.00000 0.00332 0.00332 2.07927 R14 2.54086 0.00080 0.00000 -0.00152 -0.00163 2.53923 R15 2.07703 0.00018 0.00000 0.00089 0.00089 2.07792 R16 2.81102 0.00023 0.00000 -0.00098 -0.00167 2.80936 R17 2.07733 0.00001 0.00000 0.00293 0.00293 2.08027 R18 2.87506 0.00002 0.00000 -0.00242 -0.00314 2.87192 R19 2.12081 -0.00005 0.00000 0.00580 0.00580 2.12661 R20 2.12456 0.00009 0.00000 -0.00092 -0.00092 2.12363 R21 2.80941 0.00045 0.00000 -0.00112 -0.00075 2.80866 R22 2.13309 -0.00009 0.00000 0.00128 0.00128 2.13438 R23 2.11457 0.00014 0.00000 0.00234 0.00234 2.11691 R24 2.07517 0.00008 0.00000 0.00405 0.00405 2.07923 A1 1.88868 0.00033 0.00000 0.00192 0.00191 1.89059 A2 2.35467 -0.00018 0.00000 0.00042 0.00042 2.35510 A3 2.03982 -0.00015 0.00000 -0.00232 -0.00232 2.03749 A4 1.88440 0.00008 0.00000 -0.00077 -0.00078 1.88361 A5 2.13085 -0.00063 0.00000 0.00133 0.00132 2.13217 A6 2.26761 0.00055 0.00000 -0.00078 -0.00080 2.26681 A7 1.88575 -0.00083 0.00000 -0.00215 -0.00217 1.88358 A8 2.26597 0.00177 0.00000 -0.00872 -0.00874 2.25723 A9 2.13136 -0.00095 0.00000 0.01072 0.01070 2.14206 A10 1.88892 0.00055 0.00000 0.00338 0.00338 1.89229 A11 2.34952 -0.00012 0.00000 -0.00128 -0.00128 2.34825 A12 2.04452 -0.00044 0.00000 -0.00206 -0.00206 2.04246 A13 1.87653 -0.00012 0.00000 -0.00212 -0.00213 1.87440 A14 1.90716 0.00767 0.00000 -0.01851 -0.01851 1.88865 A15 1.34893 0.00320 0.00000 0.06194 0.06331 1.41223 A16 1.33225 -0.00031 0.00000 0.04736 0.04887 1.38111 A17 2.08556 -0.00192 0.00000 -0.10578 -0.10642 1.97913 A18 2.09319 0.00032 0.00000 -0.00234 -0.00466 2.08854 A19 2.05812 -0.00082 0.00000 -0.03106 -0.03014 2.02798 A20 2.13088 0.00045 0.00000 0.03269 0.03395 2.16483 A21 2.09541 -0.00060 0.00000 -0.00380 -0.00535 2.09006 A22 2.05246 0.00027 0.00000 0.00130 0.00199 2.05444 A23 2.13298 0.00036 0.00000 0.00107 0.00175 2.13472 A24 2.11358 0.00079 0.00000 0.03265 0.02973 2.14330 A25 2.13191 -0.00018 0.00000 -0.00625 -0.00477 2.12714 A26 2.03731 -0.00062 0.00000 -0.02632 -0.02487 2.01244 A27 1.95240 -0.00001 0.00000 0.02245 0.01812 1.97052 A28 1.92643 0.00007 0.00000 -0.02894 -0.02799 1.89844 A29 1.89162 -0.00026 0.00000 0.00663 0.00766 1.89928 A30 1.89705 0.00037 0.00000 -0.00951 -0.00774 1.88931 A31 1.92342 -0.00006 0.00000 0.01902 0.01930 1.94273 A32 1.87130 -0.00012 0.00000 -0.01098 -0.01147 1.85983 A33 1.95189 -0.00056 0.00000 0.00891 0.00605 1.95794 A34 1.88407 0.00095 0.00000 0.01096 0.01124 1.89531 A35 1.93026 -0.00066 0.00000 -0.01121 -0.00996 1.92030 A36 1.88166 -0.00006 0.00000 -0.01202 -0.01089 1.87077 A37 1.93960 0.00068 0.00000 0.01470 0.01530 1.95490 A38 1.87307 -0.00031 0.00000 -0.01237 -0.01269 1.86039 A39 2.09513 0.00045 0.00000 0.02444 0.02387 2.11900 A40 2.13878 -0.00012 0.00000 -0.01749 -0.01729 2.12149 A41 2.04880 -0.00033 0.00000 -0.00640 -0.00619 2.04261 D1 -0.01100 0.00034 0.00000 0.00671 0.00671 -0.00429 D2 3.10549 0.00064 0.00000 -0.00177 -0.00180 3.10369 D3 3.12411 0.00009 0.00000 0.01071 0.01072 3.13483 D4 -0.04258 0.00038 0.00000 0.00223 0.00222 -0.04037 D5 -0.00891 0.00003 0.00000 -0.00169 -0.00169 -0.01060 D6 3.13783 0.00023 0.00000 -0.00488 -0.00488 3.13295 D7 0.02512 -0.00055 0.00000 -0.00861 -0.00860 0.01652 D8 -3.10107 -0.00013 0.00000 0.00292 0.00285 -3.09821 D9 -3.08874 -0.00086 0.00000 0.00072 0.00074 -3.08800 D10 0.06826 -0.00043 0.00000 0.01225 0.01219 0.08045 D11 -0.03136 0.00058 0.00000 0.00773 0.00774 -0.02363 D12 3.08588 0.00058 0.00000 0.00983 0.00986 3.09573 D13 3.09627 0.00022 0.00000 -0.00292 -0.00299 3.09327 D14 -0.06968 0.00022 0.00000 -0.00082 -0.00087 -0.07055 D15 -1.22662 -0.00118 0.00000 -0.02120 -0.02121 -1.24782 D16 1.93227 -0.00071 0.00000 -0.00813 -0.00812 1.92415 D17 0.02382 -0.00034 0.00000 -0.00334 -0.00336 0.02046 D18 -3.09829 -0.00034 0.00000 -0.00502 -0.00505 -3.10335 D19 0.19189 -0.00116 0.00000 0.01266 0.01443 0.20633 D20 -1.99918 -0.00019 0.00000 0.06514 0.06301 -1.93617 D21 2.20044 -0.00047 0.00000 0.00746 0.00781 2.20825 D22 -1.43364 -0.00046 0.00000 -0.05256 -0.05194 -1.48559 D23 1.77990 -0.00091 0.00000 -0.03085 -0.03059 1.74931 D24 -0.28463 0.00133 0.00000 0.05365 0.05379 -0.23084 D25 2.92891 0.00089 0.00000 0.07535 0.07514 3.00405 D26 2.81014 0.00019 0.00000 0.03792 0.03820 2.84834 D27 -0.25950 -0.00026 0.00000 0.05963 0.05956 -0.19995 D28 1.06631 0.00294 0.00000 0.03031 0.03021 1.09652 D29 -2.10892 0.00327 0.00000 0.05027 0.04965 -2.05927 D30 -0.09152 -0.00072 0.00000 -0.08406 -0.08395 -0.17546 D31 3.01643 -0.00039 0.00000 -0.06410 -0.06451 2.95193 D32 3.09891 0.00051 0.00000 -0.06585 -0.06520 3.03371 D33 -0.07632 0.00084 0.00000 -0.04589 -0.04576 -0.12208 D34 0.08288 -0.00100 0.00000 0.08116 0.08097 0.16385 D35 -3.02787 -0.00052 0.00000 0.07819 0.07757 -2.95029 D36 -3.13408 -0.00055 0.00000 0.05842 0.05860 -3.07549 D37 0.03836 -0.00006 0.00000 0.05545 0.05520 0.09355 D38 0.44089 0.00034 0.00000 -0.16587 -0.16669 0.27420 D39 2.55553 0.00086 0.00000 -0.18285 -0.18388 2.37165 D40 -1.68319 0.00060 0.00000 -0.20851 -0.20875 -1.89193 D41 -2.72994 -0.00011 0.00000 -0.16278 -0.16323 -2.89317 D42 -0.61531 0.00040 0.00000 -0.17976 -0.18042 -0.79573 D43 1.42917 0.00014 0.00000 -0.20543 -0.20529 1.22388 D44 -0.75368 0.00064 0.00000 0.13932 0.13874 -0.61494 D45 1.31342 0.00084 0.00000 0.13671 0.13609 1.44951 D46 -2.92545 0.00066 0.00000 0.12201 0.12182 -2.80363 D47 -2.88523 0.00031 0.00000 0.16766 0.16762 -2.71761 D48 -0.81814 0.00051 0.00000 0.16505 0.16497 -0.65317 D49 1.22618 0.00032 0.00000 0.15035 0.15070 1.37688 D50 1.35200 0.00026 0.00000 0.17568 0.17515 1.52715 D51 -2.86409 0.00046 0.00000 0.17307 0.17250 -2.69160 D52 -0.81978 0.00028 0.00000 0.15837 0.15823 -0.66155 D53 0.61045 -0.00008 0.00000 -0.01067 -0.01160 0.59885 D54 -2.49920 -0.00040 0.00000 -0.02937 -0.02995 -2.52915 D55 -1.45808 -0.00088 0.00000 -0.02172 -0.02198 -1.48006 D56 1.71546 -0.00120 0.00000 -0.04041 -0.04033 1.67512 D57 2.77700 -0.00085 0.00000 -0.00777 -0.00854 2.76846 D58 -0.33265 -0.00117 0.00000 -0.02647 -0.02689 -0.35955 Item Value Threshold Converged? Maximum Force 0.007675 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.330243 0.001800 NO RMS Displacement 0.076040 0.001200 NO Predicted change in Energy=-9.038708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.050746 -0.836779 6.694787 2 6 0 -0.390024 -0.902111 6.297516 3 6 0 -1.034536 0.120450 6.901130 4 6 0 -0.028590 0.896365 7.691170 5 8 0 1.224773 0.270587 7.552229 6 1 0 -0.767677 -1.655524 5.607102 7 1 0 -2.100121 0.378586 6.881643 8 8 0 -0.070395 1.906594 8.369585 9 8 0 2.040972 -1.500004 6.449179 10 6 0 -2.844704 1.572312 3.797860 11 6 0 -1.533785 1.038041 3.524739 12 6 0 -0.444432 1.784169 3.774026 13 6 0 -0.502867 3.073241 4.512267 14 6 0 -1.808267 3.264087 5.266700 15 6 0 -2.967485 2.686844 4.537292 16 1 0 -3.689680 1.053542 3.320830 17 1 0 -1.473993 0.057013 3.031679 18 1 0 0.555320 1.489923 3.419425 19 1 0 0.341453 3.103437 5.255660 20 1 0 -1.734452 2.724719 6.256306 21 1 0 -3.926198 3.220415 4.619677 22 1 0 -1.959255 4.348452 5.503879 23 1 0 -0.322718 3.913936 3.788626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495964 0.000000 3 C 2.303750 1.351065 0.000000 4 C 2.271901 2.303785 1.496040 0.000000 5 O 1.411295 2.357349 2.356046 1.407772 0.000000 6 H 2.271577 1.089460 2.213550 3.376644 3.385747 7 H 3.382305 2.214909 1.096578 2.283565 3.393563 8 O 3.404115 3.504919 2.505242 1.217603 2.240992 9 O 1.216856 2.508031 3.505550 3.401208 2.240066 10 C 5.419450 4.289116 3.874906 4.852347 5.687743 11 C 4.499328 3.572209 3.534295 4.432249 4.941589 12 C 4.199497 3.686064 3.590956 4.037963 4.399091 13 C 4.739764 4.359275 3.835142 3.881901 4.481181 14 C 5.199085 4.520089 3.626634 3.827716 4.835702 15 C 5.763409 4.756290 3.988784 4.667962 5.701155 16 H 6.117886 4.855200 4.554009 5.703346 6.532198 17 H 4.537789 3.572199 3.894842 4.950208 5.269187 18 H 4.048084 3.859911 4.065141 4.352134 4.360622 19 H 4.254348 4.202968 3.674116 3.307538 3.752269 20 H 4.542450 3.868214 2.772705 2.882998 4.056993 21 H 6.748101 5.684619 4.814199 5.479655 6.620713 22 H 6.112690 5.537216 4.547902 4.519802 5.564418 23 H 5.735980 5.430781 4.958317 4.941872 5.461999 6 7 8 9 10 6 H 0.000000 7 H 2.745445 0.000000 8 O 4.561381 2.944243 0.000000 9 O 2.936288 4.567797 4.444180 0.000000 10 C 4.243387 3.389558 5.358098 6.351256 0.000000 11 C 3.489764 3.467625 5.135020 5.270000 1.441718 12 C 3.911029 3.791339 4.612381 4.911158 2.409722 13 C 4.861071 3.927636 4.053024 5.580082 2.871822 14 C 5.039968 3.319538 3.806689 6.237905 2.468562 15 C 4.983956 3.402404 4.867072 6.802180 1.343137 16 H 4.593929 3.957481 6.270315 7.010530 1.100302 17 H 3.172455 3.913779 5.821020 5.143791 2.182204 18 H 4.053405 4.502598 5.006917 4.508462 3.422012 19 H 4.899121 4.003737 3.361336 5.050199 3.823758 20 H 4.532400 2.455422 2.811470 5.669154 2.933370 21 H 5.892881 4.065346 5.536709 7.825378 2.135709 22 H 6.121947 4.204510 4.212212 7.148415 3.376607 23 H 5.875690 5.022411 5.007822 6.478913 3.441468 11 12 13 14 15 11 C 0.000000 12 C 1.343704 0.000000 13 C 2.485969 1.486647 0.000000 14 C 2.839904 2.505650 1.519756 0.000000 15 C 2.408177 2.786251 2.494848 1.486281 0.000000 16 H 2.165572 3.357207 3.956574 3.494658 2.160792 17 H 1.099590 2.143395 3.497550 3.923313 3.378373 18 H 2.140011 1.100830 2.195669 3.485202 3.884894 19 H 3.283057 2.133851 1.125355 2.155743 3.411550 20 H 3.216615 2.951356 2.163317 1.129463 2.115848 21 H 3.418375 3.860132 3.428175 2.214989 1.100279 22 H 3.880315 3.444216 2.174976 1.120222 2.170658 23 H 3.131628 2.133292 1.123779 2.194052 3.010158 16 17 18 19 20 16 H 0.000000 17 H 2.446620 0.000000 18 H 4.268510 2.514297 0.000000 19 H 4.918910 4.186004 2.453758 0.000000 20 H 3.902918 4.193175 3.849113 2.335402 0.000000 21 H 2.537377 4.306060 4.951688 4.316364 2.779931 22 H 4.314685 4.976314 4.340418 2.627724 1.803660 23 H 4.442648 4.095639 2.604439 1.802837 3.081668 21 22 23 21 H 0.000000 22 H 2.433751 0.000000 23 H 3.762537 2.410218 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538758 -0.759473 0.044633 2 6 0 -1.485851 -0.979118 -0.995103 3 6 0 -0.883741 0.206523 -1.234051 4 6 0 -1.510546 1.229524 -0.340340 5 8 0 -2.524657 0.603832 0.409265 6 1 0 -1.278840 -1.964214 -1.411823 7 1 0 -0.093884 0.452287 -1.953919 8 8 0 -1.317930 2.413360 -0.130606 9 8 0 -3.354963 -1.467507 0.604308 10 6 0 2.801038 -0.933980 -0.864518 11 6 0 1.881241 -1.600367 0.023431 12 6 0 1.501725 -0.999558 1.163841 13 6 0 1.824431 0.418282 1.473213 14 6 0 2.271119 1.203422 0.251050 15 6 0 3.064472 0.371607 -0.691131 16 1 0 3.293208 -1.566759 -1.618192 17 1 0 1.586645 -2.630340 -0.224497 18 1 0 0.947966 -1.538029 1.948206 19 1 0 0.906855 0.914808 1.895043 20 1 0 1.353748 1.555572 -0.305823 21 1 0 3.884526 0.869941 -1.229452 22 1 0 2.825839 2.123621 0.567939 23 1 0 2.603551 0.444468 2.282636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2931549 0.5068143 0.4411361 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 437.0862095005 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003177 -0.001868 0.001901 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.904471046048E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9981 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 0.000906412 -0.000237726 -0.000022867 2 6 -0.000336976 0.003281096 0.000666482 3 6 -0.003138847 -0.004664513 0.001104800 4 6 -0.001225533 0.001647762 0.000675576 5 8 -0.000079263 -0.000549151 -0.000763888 6 1 0.000040927 -0.001540200 0.000813778 7 1 0.004353937 0.001294322 -0.000476170 8 8 -0.000151489 -0.000720169 0.000055810 9 8 -0.000332304 0.000046685 -0.000072984 10 6 -0.005230886 -0.000270805 0.001399536 11 6 0.007493337 -0.001326498 -0.005305699 12 6 0.004857222 0.000169547 0.001080696 13 6 0.002233686 -0.001977985 0.000268933 14 6 -0.000298589 -0.001572559 -0.002594382 15 6 -0.005385132 0.005249520 0.000360575 16 1 -0.001672884 0.003077912 0.000707782 17 1 0.000668275 0.000253219 -0.000935850 18 1 0.000165110 -0.001587410 0.001545406 19 1 0.000186618 0.000587052 -0.000606949 20 1 0.000139422 0.000846134 0.000305270 21 1 -0.000274694 -0.001954180 0.003854551 22 1 -0.001001608 -0.000140438 -0.002084738 23 1 -0.001916742 0.000088386 0.000024330 ------------------------------------------------------------------- Cartesian Forces: Max 0.007493337 RMS 0.002215974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011583636 RMS 0.001764165 Search for a saddle point. Step number 28 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19933 0.00185 0.00285 0.01361 0.01895 Eigenvalues --- 0.02159 0.02583 0.02797 0.03297 0.03476 Eigenvalues --- 0.04039 0.04164 0.04572 0.04741 0.05167 Eigenvalues --- 0.05801 0.06477 0.07157 0.07711 0.07861 Eigenvalues --- 0.08596 0.08884 0.10076 0.11347 0.12065 Eigenvalues --- 0.12726 0.13802 0.14351 0.15476 0.15936 Eigenvalues --- 0.18080 0.18790 0.20945 0.23038 0.24780 Eigenvalues --- 0.26012 0.29315 0.31474 0.31784 0.32569 Eigenvalues --- 0.32834 0.33010 0.35615 0.36142 0.36324 Eigenvalues --- 0.36659 0.37450 0.38448 0.38900 0.41298 Eigenvalues --- 0.41742 0.43558 0.46089 0.49278 0.58281 Eigenvalues --- 0.67476 0.73961 0.77843 0.85555 1.18580 Eigenvalues --- 1.20103 2.21705 8.72893 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 -0.54185 -0.51127 -0.42027 0.20758 0.20239 A16 A15 D22 D23 A14 1 -0.18062 0.16783 0.14337 0.12168 -0.10547 RFO step: Lambda0=5.646874941D-06 Lambda=-1.66074884D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03408119 RMS(Int)= 0.00063526 Iteration 2 RMS(Cart)= 0.00088042 RMS(Int)= 0.00015770 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00015770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82696 0.00003 0.00000 0.00210 0.00210 2.82906 R2 2.66696 -0.00040 0.00000 -0.00160 -0.00160 2.66536 R3 2.29952 -0.00028 0.00000 -0.00037 -0.00037 2.29915 R4 2.55314 -0.00156 0.00000 -0.00518 -0.00518 2.54797 R5 2.05878 0.00054 0.00000 0.00180 0.00180 2.06058 R6 2.82711 -0.00025 0.00000 0.00147 0.00147 2.82858 R7 2.07223 -0.00351 0.00000 -0.02192 -0.02192 2.05031 R8 2.66030 0.00049 0.00000 0.00231 0.00230 2.66261 R9 2.30094 -0.00056 0.00000 -0.00113 -0.00113 2.29981 R10 6.40534 0.00232 0.00000 0.12741 0.12741 6.53275 R11 2.72445 0.01158 0.00000 0.02008 0.02011 2.74456 R12 2.53816 0.00135 0.00000 0.00063 0.00075 2.53891 R13 2.07927 -0.00047 0.00000 -0.00276 -0.00276 2.07651 R14 2.53923 0.00187 0.00000 0.00137 0.00133 2.54056 R15 2.07792 0.00023 0.00000 -0.00049 -0.00049 2.07744 R16 2.80936 -0.00015 0.00000 -0.00091 -0.00100 2.80836 R17 2.08027 0.00008 0.00000 -0.00170 -0.00170 2.07857 R18 2.87192 0.00229 0.00000 0.00399 0.00387 2.87579 R19 2.12661 -0.00025 0.00000 -0.00388 -0.00388 2.12273 R20 2.12363 -0.00026 0.00000 -0.00005 -0.00005 2.12358 R21 2.80866 -0.00149 0.00000 -0.00118 -0.00106 2.80760 R22 2.13438 -0.00013 0.00000 -0.00045 -0.00045 2.13393 R23 2.11691 -0.00044 0.00000 -0.00160 -0.00160 2.11531 R24 2.07923 -0.00042 0.00000 -0.00325 -0.00325 2.07598 A1 1.89059 -0.00041 0.00000 -0.00069 -0.00069 1.88990 A2 2.35510 -0.00002 0.00000 -0.00196 -0.00196 2.35314 A3 2.03749 0.00043 0.00000 0.00265 0.00265 2.04014 A4 1.88361 0.00041 0.00000 0.00026 0.00025 1.88386 A5 2.13217 -0.00081 0.00000 -0.00452 -0.00453 2.12763 A6 2.26681 0.00042 0.00000 0.00458 0.00456 2.27137 A7 1.88358 0.00032 0.00000 0.00194 0.00194 1.88552 A8 2.25723 0.00210 0.00000 0.00749 0.00749 2.26472 A9 2.14206 -0.00242 0.00000 -0.00947 -0.00947 2.13259 A10 1.89229 -0.00048 0.00000 -0.00252 -0.00252 1.88977 A11 2.34825 0.00015 0.00000 0.00123 0.00123 2.34948 A12 2.04246 0.00033 0.00000 0.00125 0.00125 2.04371 A13 1.87440 0.00017 0.00000 0.00091 0.00090 1.87531 A14 1.88865 0.00741 0.00000 -0.00237 -0.00237 1.88628 A15 1.41223 0.00245 0.00000 -0.02765 -0.02733 1.38490 A16 1.38111 -0.00012 0.00000 -0.01789 -0.01753 1.36358 A17 1.97913 -0.00123 0.00000 0.04520 0.04509 2.02423 A18 2.08854 0.00059 0.00000 0.00770 0.00725 2.09579 A19 2.02798 0.00231 0.00000 0.02566 0.02579 2.05377 A20 2.16483 -0.00295 0.00000 -0.03304 -0.03274 2.13209 A21 2.09006 0.00042 0.00000 0.00559 0.00528 2.09533 A22 2.05444 0.00063 0.00000 0.00155 0.00172 2.05616 A23 2.13472 -0.00097 0.00000 -0.00694 -0.00679 2.12794 A24 2.14330 -0.00256 0.00000 -0.01753 -0.01801 2.12529 A25 2.12714 0.00065 0.00000 0.00078 0.00103 2.12817 A26 2.01244 0.00191 0.00000 0.01674 0.01698 2.02942 A27 1.97052 0.00171 0.00000 -0.00279 -0.00352 1.96699 A28 1.89844 -0.00042 0.00000 0.01197 0.01204 1.91048 A29 1.89928 -0.00005 0.00000 -0.00326 -0.00301 1.89627 A30 1.88931 -0.00009 0.00000 -0.00207 -0.00172 1.88759 A31 1.94273 -0.00169 0.00000 -0.01254 -0.01255 1.93017 A32 1.85983 0.00050 0.00000 0.01010 0.00999 1.86983 A33 1.95794 0.00375 0.00000 0.00664 0.00616 1.96410 A34 1.89531 -0.00173 0.00000 -0.01343 -0.01343 1.88188 A35 1.92030 -0.00006 0.00000 0.00818 0.00848 1.92879 A36 1.87077 0.00011 0.00000 0.00586 0.00615 1.87692 A37 1.95490 -0.00300 0.00000 -0.01625 -0.01622 1.93869 A38 1.86039 0.00078 0.00000 0.00891 0.00889 1.86928 A39 2.11900 -0.00300 0.00000 -0.01850 -0.01854 2.10046 A40 2.12149 0.00238 0.00000 0.01345 0.01345 2.13494 A41 2.04261 0.00061 0.00000 0.00492 0.00493 2.04754 D1 -0.00429 0.00015 0.00000 -0.00424 -0.00423 -0.00852 D2 3.10369 0.00067 0.00000 0.00499 0.00496 3.10866 D3 3.13483 -0.00013 0.00000 -0.00529 -0.00527 3.12956 D4 -0.04037 0.00038 0.00000 0.00394 0.00392 -0.03644 D5 -0.01060 0.00006 0.00000 0.00123 0.00123 -0.00937 D6 3.13295 0.00028 0.00000 0.00207 0.00206 3.13501 D7 0.01652 -0.00029 0.00000 0.00528 0.00528 0.02180 D8 -3.09821 -0.00015 0.00000 0.00714 0.00715 -3.09106 D9 -3.08800 -0.00082 0.00000 -0.00466 -0.00468 -3.09268 D10 0.08045 -0.00068 0.00000 -0.00280 -0.00281 0.07764 D11 -0.02363 0.00034 0.00000 -0.00464 -0.00464 -0.02826 D12 3.09573 0.00032 0.00000 -0.00711 -0.00711 3.08862 D13 3.09327 0.00030 0.00000 -0.00604 -0.00604 3.08723 D14 -0.07055 0.00028 0.00000 -0.00851 -0.00851 -0.07907 D15 -1.24782 -0.00119 0.00000 -0.00205 -0.00205 -1.24987 D16 1.92415 -0.00109 0.00000 -0.00015 -0.00015 1.92400 D17 0.02046 -0.00024 0.00000 0.00187 0.00187 0.02233 D18 -3.10335 -0.00022 0.00000 0.00383 0.00383 -3.09951 D19 0.20633 -0.00172 0.00000 -0.00772 -0.00753 0.19879 D20 -1.93617 -0.00157 0.00000 -0.03069 -0.03104 -1.96721 D21 2.20825 0.00175 0.00000 0.01015 0.01031 2.21856 D22 -1.48559 0.00019 0.00000 0.02033 0.02047 -1.46512 D23 1.74931 -0.00060 0.00000 0.01836 0.01839 1.76770 D24 -0.23084 0.00144 0.00000 -0.02195 -0.02196 -0.25280 D25 3.00405 0.00065 0.00000 -0.02393 -0.02404 2.98002 D26 2.84834 0.00036 0.00000 -0.01778 -0.01770 2.83064 D27 -0.19995 -0.00043 0.00000 -0.01976 -0.01978 -0.21973 D28 1.09652 0.00324 0.00000 -0.00595 -0.00598 1.09054 D29 -2.05927 0.00295 0.00000 -0.01626 -0.01643 -2.07570 D30 -0.17546 0.00057 0.00000 0.04215 0.04215 -0.13331 D31 2.95193 0.00028 0.00000 0.03184 0.03171 2.98363 D32 3.03371 0.00153 0.00000 0.03526 0.03541 3.06912 D33 -0.12208 0.00123 0.00000 0.02495 0.02496 -0.09712 D34 0.16385 -0.00202 0.00000 -0.03929 -0.03937 0.12448 D35 -2.95029 -0.00176 0.00000 -0.03920 -0.03940 -2.98969 D36 -3.07549 -0.00111 0.00000 -0.03671 -0.03670 -3.11219 D37 0.09355 -0.00084 0.00000 -0.03661 -0.03672 0.05683 D38 0.27420 0.00009 0.00000 0.07202 0.07174 0.34594 D39 2.37165 0.00078 0.00000 0.07585 0.07560 2.44724 D40 -1.89193 0.00111 0.00000 0.09256 0.09245 -1.79948 D41 -2.89317 -0.00016 0.00000 0.07174 0.07157 -2.82161 D42 -0.79573 0.00052 0.00000 0.07557 0.07542 -0.72030 D43 1.22388 0.00085 0.00000 0.09228 0.09228 1.31616 D44 -0.61494 -0.00081 0.00000 -0.05766 -0.05785 -0.67279 D45 1.44951 0.00047 0.00000 -0.05508 -0.05524 1.39426 D46 -2.80363 0.00039 0.00000 -0.04752 -0.04763 -2.85126 D47 -2.71761 -0.00129 0.00000 -0.06951 -0.06957 -2.78718 D48 -0.65317 -0.00001 0.00000 -0.06693 -0.06697 -0.72013 D49 1.37688 -0.00009 0.00000 -0.05938 -0.05935 1.31753 D50 1.52715 -0.00088 0.00000 -0.07342 -0.07357 1.45357 D51 -2.69160 0.00040 0.00000 -0.07084 -0.07097 -2.76256 D52 -0.66155 0.00032 0.00000 -0.06329 -0.06336 -0.72490 D53 0.59885 -0.00143 0.00000 -0.00347 -0.00367 0.59519 D54 -2.52915 -0.00117 0.00000 0.00631 0.00619 -2.52297 D55 -1.48006 -0.00157 0.00000 0.00540 0.00529 -1.47477 D56 1.67512 -0.00130 0.00000 0.01519 0.01514 1.69026 D57 2.76846 -0.00094 0.00000 -0.00004 -0.00024 2.76822 D58 -0.35955 -0.00067 0.00000 0.00975 0.00962 -0.34993 Item Value Threshold Converged? Maximum Force 0.011584 0.000450 NO RMS Force 0.001764 0.000300 NO Maximum Displacement 0.146583 0.001800 NO RMS Displacement 0.034170 0.001200 NO Predicted change in Energy=-9.240106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.058262 -0.852300 6.703405 2 6 0 -0.384993 -0.908290 6.309564 3 6 0 -1.020004 0.117083 6.912353 4 6 0 -0.007294 0.893787 7.694412 5 8 0 1.242036 0.257583 7.554142 6 1 0 -0.766905 -1.667579 5.626469 7 1 0 -2.072019 0.382399 6.904928 8 8 0 -0.040032 1.909516 8.363985 9 8 0 2.040961 -1.526448 6.458279 10 6 0 -2.848598 1.601666 3.764701 11 6 0 -1.528889 1.047434 3.518649 12 6 0 -0.431498 1.771948 3.798364 13 6 0 -0.514659 3.077932 4.502666 14 6 0 -1.820741 3.252501 5.263953 15 6 0 -2.986755 2.698052 4.528859 16 1 0 -3.703020 1.127606 3.262030 17 1 0 -1.468154 0.068521 3.022089 18 1 0 0.574355 1.444401 3.496993 19 1 0 0.331887 3.162148 5.236199 20 1 0 -1.731759 2.686876 6.237246 21 1 0 -3.941951 3.232636 4.621901 22 1 0 -1.982982 4.329404 5.522711 23 1 0 -0.383161 3.901418 3.749409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497074 0.000000 3 C 2.302728 1.348327 0.000000 4 C 2.272955 2.303897 1.496819 0.000000 5 O 1.410449 2.357002 2.355517 1.408991 0.000000 6 H 2.270618 1.090411 2.214177 3.378460 3.384970 7 H 3.371016 2.205990 1.084980 2.268896 3.379352 8 O 3.404615 3.504237 2.506072 1.217007 2.242415 9 O 1.216659 2.507885 3.503839 3.403074 2.240974 10 C 5.470053 4.341147 3.931342 4.900686 5.735827 11 C 4.521616 3.594797 3.555523 4.447005 4.958538 12 C 4.188714 3.673142 3.575171 4.016256 4.381768 13 C 4.771169 4.378546 3.850791 3.900661 4.511303 14 C 5.216327 4.524031 3.631700 3.841777 4.857479 15 C 5.804810 4.790176 4.026233 4.706728 5.743771 16 H 6.199427 4.943849 4.641615 5.775732 6.605509 17 H 4.558813 3.596511 3.916292 4.964451 5.283974 18 H 3.973673 3.790259 3.996052 4.273151 4.279579 19 H 4.335448 4.270188 3.729547 3.362041 3.825929 20 H 4.530705 3.839822 2.750672 2.883103 4.059450 21 H 6.783914 5.713793 4.846711 5.512900 6.657530 22 H 6.123174 5.532283 4.538951 4.519192 5.577382 23 H 5.779414 5.448642 4.973025 4.974955 5.513148 6 7 8 9 10 6 H 0.000000 7 H 2.745940 0.000000 8 O 4.562669 2.930854 0.000000 9 O 2.931883 4.556292 4.446133 0.000000 10 C 4.299719 3.456981 5.397798 6.399082 0.000000 11 C 3.520628 3.493444 5.141709 5.292460 1.452358 12 C 3.909579 3.777949 4.584438 4.905876 2.423324 13 C 4.883281 3.932192 4.062051 5.617467 2.858535 14 C 5.044717 3.315634 3.818997 6.259194 2.455504 15 C 5.019085 3.441613 4.900323 6.844487 1.343535 16 H 4.693016 4.060321 6.329203 7.088958 1.098840 17 H 3.207582 3.942031 5.827920 5.163838 2.192631 18 H 4.002257 4.443553 4.927618 4.443658 3.437005 19 H 4.968493 4.036141 3.389758 5.137835 3.836130 20 H 4.501696 2.423261 2.826526 5.659892 2.922069 21 H 5.924709 4.102769 5.565862 7.862341 2.142493 22 H 6.119920 4.182978 4.207583 7.166479 3.358637 23 H 5.889341 5.019267 5.037830 6.532693 3.371568 11 12 13 14 15 11 C 0.000000 12 C 1.344406 0.000000 13 C 2.473838 1.486119 0.000000 14 C 2.827292 2.503994 1.521803 0.000000 15 C 2.422899 2.814362 2.501251 1.485720 0.000000 16 H 2.190691 3.377231 3.938095 3.473593 2.141073 17 H 1.099332 2.139841 3.486805 3.909987 3.389828 18 H 2.140487 1.099932 2.205845 3.482507 3.913808 19 H 3.299164 2.140744 1.123300 2.154703 3.424778 20 H 3.181147 2.911343 2.154768 1.129224 2.119841 21 H 3.437316 3.890386 3.432853 2.216339 1.098561 22 H 3.872182 3.452689 2.182349 1.119375 2.157919 23 H 3.084018 2.130581 1.123752 2.186681 2.972261 16 17 18 19 20 16 H 0.000000 17 H 2.484724 0.000000 18 H 4.295521 2.508071 0.000000 19 H 4.931246 4.208677 2.456478 0.000000 20 H 3.894754 4.154816 3.790895 2.342352 0.000000 21 H 2.517437 4.323273 4.986002 4.318336 2.791441 22 H 4.280272 4.967221 4.355083 2.608294 1.808749 23 H 4.353509 4.049358 2.649053 1.807860 3.079474 21 22 23 21 H 0.000000 22 H 2.419074 0.000000 23 H 3.724715 2.426356 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.553529 -0.758997 0.039137 2 6 0 -1.495430 -0.975457 -0.997589 3 6 0 -0.895230 0.208948 -1.231958 4 6 0 -1.520364 1.230805 -0.334471 5 8 0 -2.538474 0.601925 0.409316 6 1 0 -1.294340 -1.960934 -1.418771 7 1 0 -0.115598 0.463235 -1.942376 8 8 0 -1.323609 2.411877 -0.116614 9 8 0 -3.372934 -1.470046 0.589814 10 6 0 2.842651 -0.943519 -0.837604 11 6 0 1.889315 -1.599322 0.040131 12 6 0 1.475296 -0.986164 1.162652 13 6 0 1.843403 0.421147 1.466829 14 6 0 2.279427 1.194429 0.230786 15 6 0 3.092430 0.369363 -0.699621 16 1 0 3.379898 -1.567840 -1.564953 17 1 0 1.596208 -2.631165 -0.200533 18 1 0 0.867293 -1.504721 1.918483 19 1 0 0.960561 0.949985 1.917078 20 1 0 1.348726 1.514470 -0.322854 21 1 0 3.905836 0.872510 -1.240037 22 1 0 2.825183 2.126814 0.523718 23 1 0 2.658549 0.420190 2.240362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3005776 0.5016934 0.4368925 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 436.6420703428 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000773 0.000614 0.000249 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.913706756008E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9980 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 -0.000010297 0.000115097 -0.000327223 2 6 0.001670102 -0.000311010 -0.000571811 3 6 0.002182769 -0.003159835 0.003007167 4 6 0.000004164 0.000097537 -0.000306561 5 8 -0.000086496 0.000127265 -0.000245938 6 1 0.000005568 -0.000858531 0.001024891 7 1 -0.003792404 0.002831295 -0.001075667 8 8 -0.000060875 -0.000305713 0.000535467 9 8 0.000085443 -0.000007734 -0.000035642 10 6 -0.000084568 -0.001381326 0.000325471 11 6 -0.000607768 0.001921152 -0.004756369 12 6 -0.000314185 -0.000323496 0.001607077 13 6 0.000318838 0.000281538 0.000593447 14 6 0.000450930 -0.001142632 -0.000488332 15 6 0.001165583 0.002470794 -0.001687297 16 1 0.000056274 -0.000333167 -0.000677462 17 1 -0.000425860 -0.000050252 -0.000249950 18 1 0.000186946 -0.000504319 0.001147309 19 1 0.000860312 0.000526487 -0.000595584 20 1 -0.000784944 0.001333335 0.000890883 21 1 -0.000833727 -0.002014278 0.003264864 22 1 0.000666805 0.000509781 -0.001389675 23 1 -0.000652608 0.000178012 0.000010937 ------------------------------------------------------------------- Cartesian Forces: Max 0.004756369 RMS 0.001333080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007338487 RMS 0.001105807 Search for a saddle point. Step number 29 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19891 -0.00033 0.00573 0.01360 0.01895 Eigenvalues --- 0.02157 0.02622 0.02783 0.03299 0.03483 Eigenvalues --- 0.04063 0.04174 0.04576 0.04742 0.05184 Eigenvalues --- 0.05817 0.06474 0.07125 0.07751 0.07875 Eigenvalues --- 0.08595 0.08934 0.10071 0.11355 0.12067 Eigenvalues --- 0.12731 0.13802 0.14339 0.15431 0.15931 Eigenvalues --- 0.18071 0.18669 0.20786 0.22847 0.24738 Eigenvalues --- 0.25914 0.29308 0.31475 0.31755 0.32575 Eigenvalues --- 0.32800 0.33015 0.35586 0.36130 0.36305 Eigenvalues --- 0.36641 0.37459 0.38437 0.38835 0.41308 Eigenvalues --- 0.41729 0.43519 0.45976 0.49249 0.58225 Eigenvalues --- 0.67198 0.73883 0.77836 0.85396 1.18578 Eigenvalues --- 1.20103 2.20822 8.71761 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 -0.54372 -0.51570 -0.41488 0.20732 0.20058 A16 A15 D22 D23 A14 1 -0.18286 0.16769 0.14228 0.12195 -0.10717 RFO step: Lambda0=2.623278893D-06 Lambda=-1.28356461D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.05485740 RMS(Int)= 0.00737951 Iteration 2 RMS(Cart)= 0.01640847 RMS(Int)= 0.00039986 Iteration 3 RMS(Cart)= 0.00003372 RMS(Int)= 0.00039978 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82906 -0.00019 0.00000 -0.00261 -0.00260 2.82646 R2 2.66536 -0.00017 0.00000 0.00350 0.00350 2.66886 R3 2.29915 0.00008 0.00000 0.00019 0.00019 2.29934 R4 2.54797 0.00165 0.00000 0.00339 0.00341 2.55137 R5 2.06058 -0.00005 0.00000 -0.00180 -0.00180 2.05877 R6 2.82858 0.00006 0.00000 -0.00103 -0.00104 2.82754 R7 2.05031 0.00475 0.00000 0.01290 0.01290 2.06321 R8 2.66261 -0.00004 0.00000 -0.00282 -0.00283 2.65977 R9 2.29981 0.00004 0.00000 0.00044 0.00044 2.30025 R10 6.53275 0.00234 0.00000 0.28001 0.28001 6.81276 R11 2.74456 -0.00074 0.00000 -0.00683 -0.00642 2.73814 R12 2.53891 0.00156 0.00000 0.00106 0.00147 2.54038 R13 2.07651 0.00041 0.00000 0.00059 0.00059 2.07710 R14 2.54056 0.00088 0.00000 -0.00102 -0.00102 2.53954 R15 2.07744 0.00013 0.00000 -0.00034 -0.00034 2.07710 R16 2.80836 0.00050 0.00000 0.00494 0.00453 2.81289 R17 2.07857 0.00001 0.00000 -0.00101 -0.00101 2.07756 R18 2.87579 -0.00020 0.00000 -0.00269 -0.00302 2.87277 R19 2.12273 0.00030 0.00000 -0.00128 -0.00128 2.12145 R20 2.12358 0.00005 0.00000 0.00163 0.00163 2.12521 R21 2.80760 0.00014 0.00000 0.00563 0.00562 2.81323 R22 2.13393 0.00004 0.00000 -0.00137 -0.00137 2.13256 R23 2.11531 0.00007 0.00000 -0.00043 -0.00043 2.11488 R24 2.07598 0.00002 0.00000 0.00030 0.00030 2.07628 A1 1.88990 -0.00006 0.00000 -0.00193 -0.00197 1.88794 A2 2.35314 0.00006 0.00000 0.00425 0.00426 2.35740 A3 2.04014 0.00000 0.00000 -0.00235 -0.00234 2.03781 A4 1.88386 0.00019 0.00000 0.00080 0.00078 1.88464 A5 2.12763 -0.00038 0.00000 0.00676 0.00676 2.13439 A6 2.27137 0.00020 0.00000 -0.00774 -0.00774 2.26364 A7 1.88552 -0.00069 0.00000 -0.00064 -0.00068 1.88484 A8 2.26472 0.00188 0.00000 -0.00130 -0.00130 2.26342 A9 2.13259 -0.00119 0.00000 0.00170 0.00169 2.13428 A10 1.88977 0.00031 0.00000 -0.00021 -0.00027 1.88950 A11 2.34948 -0.00008 0.00000 -0.00109 -0.00107 2.34841 A12 2.04371 -0.00024 0.00000 0.00124 0.00127 2.04498 A13 1.87531 0.00026 0.00000 0.00148 0.00139 1.87670 A14 1.88628 0.00734 0.00000 -0.02100 -0.02100 1.86528 A15 1.38490 0.00293 0.00000 -0.03555 -0.03536 1.34955 A16 1.36358 -0.00072 0.00000 -0.03706 -0.03680 1.32678 A17 2.02423 -0.00148 0.00000 0.05244 0.05215 2.07638 A18 2.09579 -0.00011 0.00000 -0.00763 -0.00861 2.08718 A19 2.05377 -0.00035 0.00000 -0.01170 -0.01121 2.04256 A20 2.13209 0.00041 0.00000 0.02063 0.02084 2.15293 A21 2.09533 -0.00023 0.00000 -0.00102 -0.00200 2.09334 A22 2.05616 -0.00027 0.00000 -0.01106 -0.01082 2.04534 A23 2.12794 0.00055 0.00000 0.01473 0.01501 2.14294 A24 2.12529 0.00056 0.00000 -0.00643 -0.00808 2.11721 A25 2.12817 -0.00016 0.00000 0.00211 0.00292 2.13109 A26 2.02942 -0.00041 0.00000 0.00418 0.00499 2.03441 A27 1.96699 -0.00020 0.00000 -0.02012 -0.02230 1.94470 A28 1.91048 0.00029 0.00000 0.02051 0.02138 1.93187 A29 1.89627 -0.00012 0.00000 -0.00570 -0.00540 1.89087 A30 1.88759 0.00039 0.00000 0.01503 0.01573 1.90332 A31 1.93017 -0.00015 0.00000 -0.00381 -0.00347 1.92670 A32 1.86983 -0.00020 0.00000 -0.00480 -0.00503 1.86479 A33 1.96410 0.00005 0.00000 -0.01993 -0.02139 1.94272 A34 1.88188 0.00066 0.00000 0.01125 0.01151 1.89339 A35 1.92879 -0.00073 0.00000 -0.00314 -0.00263 1.92616 A36 1.87692 -0.00008 0.00000 0.00123 0.00155 1.87847 A37 1.93869 0.00022 0.00000 0.00775 0.00824 1.94693 A38 1.86928 -0.00009 0.00000 0.00435 0.00414 1.87341 A39 2.10046 0.00030 0.00000 0.00353 0.00280 2.10326 A40 2.13494 0.00016 0.00000 0.00095 0.00129 2.13623 A41 2.04754 -0.00046 0.00000 -0.00470 -0.00436 2.04318 D1 -0.00852 0.00031 0.00000 0.00869 0.00868 0.00015 D2 3.10866 0.00057 0.00000 0.00166 0.00161 3.11026 D3 3.12956 -0.00001 0.00000 0.00089 0.00089 3.13045 D4 -0.03644 0.00025 0.00000 -0.00614 -0.00618 -0.04262 D5 -0.00937 -0.00003 0.00000 -0.01893 -0.01893 -0.02831 D6 3.13501 0.00022 0.00000 -0.01274 -0.01279 3.12222 D7 0.02180 -0.00045 0.00000 0.00467 0.00466 0.02647 D8 -3.09106 -0.00031 0.00000 0.01457 0.01457 -3.07649 D9 -3.09268 -0.00073 0.00000 0.01219 0.01214 -3.08054 D10 0.07764 -0.00059 0.00000 0.02208 0.02204 0.09969 D11 -0.02826 0.00045 0.00000 -0.01657 -0.01657 -0.04483 D12 3.08862 0.00045 0.00000 -0.01981 -0.01979 3.06883 D13 3.08723 0.00038 0.00000 -0.02561 -0.02564 3.06160 D14 -0.07907 0.00038 0.00000 -0.02885 -0.02886 -0.10793 D15 -1.24987 -0.00114 0.00000 -0.01857 -0.01858 -1.26846 D16 1.92400 -0.00099 0.00000 -0.00741 -0.00740 1.91660 D17 0.02233 -0.00022 0.00000 0.02172 0.02172 0.04405 D18 -3.09951 -0.00023 0.00000 0.02434 0.02434 -3.07517 D19 0.19879 -0.00115 0.00000 -0.00923 -0.00834 0.19046 D20 -1.96721 -0.00017 0.00000 -0.02819 -0.02883 -1.99604 D21 2.21856 -0.00025 0.00000 -0.03690 -0.03715 2.18141 D22 -1.46512 0.00000 0.00000 0.02088 0.02094 -1.44418 D23 1.76770 -0.00062 0.00000 -0.01207 -0.01183 1.75587 D24 -0.25280 0.00118 0.00000 -0.04597 -0.04575 -0.29855 D25 2.98002 0.00056 0.00000 -0.07892 -0.07852 2.90149 D26 2.83064 0.00024 0.00000 -0.02061 -0.02086 2.80978 D27 -0.21973 -0.00038 0.00000 -0.05356 -0.05363 -0.27336 D28 1.09054 0.00291 0.00000 -0.00779 -0.00768 1.08287 D29 -2.07570 0.00312 0.00000 -0.01848 -0.01847 -2.09417 D30 -0.13331 -0.00026 0.00000 0.05842 0.05844 -0.07487 D31 2.98363 -0.00005 0.00000 0.04773 0.04764 3.03128 D32 3.06912 0.00075 0.00000 0.03305 0.03307 3.10219 D33 -0.09712 0.00096 0.00000 0.02236 0.02228 -0.07484 D34 0.12448 -0.00126 0.00000 -0.04915 -0.04915 0.07533 D35 -2.98969 -0.00076 0.00000 -0.04233 -0.04242 -3.03211 D36 -3.11219 -0.00065 0.00000 -0.01623 -0.01592 -3.12811 D37 0.05683 -0.00016 0.00000 -0.00941 -0.00919 0.04764 D38 0.34594 0.00060 0.00000 0.11983 0.11981 0.46575 D39 2.44724 0.00116 0.00000 0.13989 0.13966 2.58690 D40 -1.79948 0.00102 0.00000 0.14232 0.14244 -1.65704 D41 -2.82161 0.00014 0.00000 0.11336 0.11342 -2.70819 D42 -0.72030 0.00070 0.00000 0.13342 0.13327 -0.58704 D43 1.31616 0.00055 0.00000 0.13584 0.13605 1.45221 D44 -0.67279 0.00034 0.00000 -0.09689 -0.09651 -0.76930 D45 1.39426 0.00070 0.00000 -0.09988 -0.09991 1.29435 D46 -2.85126 0.00057 0.00000 -0.08984 -0.08966 -2.94092 D47 -2.78718 -0.00016 0.00000 -0.12020 -0.11978 -2.90696 D48 -0.72013 0.00020 0.00000 -0.12319 -0.12318 -0.84331 D49 1.31753 0.00007 0.00000 -0.11315 -0.11292 1.20461 D50 1.45357 -0.00006 0.00000 -0.12114 -0.12102 1.33255 D51 -2.76256 0.00030 0.00000 -0.12412 -0.12442 -2.88698 D52 -0.72490 0.00016 0.00000 -0.11409 -0.11416 -0.83907 D53 0.59519 -0.00027 0.00000 0.01583 0.01560 0.61078 D54 -2.52297 -0.00048 0.00000 0.02592 0.02576 -2.49720 D55 -1.47477 -0.00106 0.00000 0.01287 0.01295 -1.46182 D56 1.69026 -0.00127 0.00000 0.02297 0.02311 1.71338 D57 2.76822 -0.00103 0.00000 0.00264 0.00242 2.77064 D58 -0.34993 -0.00123 0.00000 0.01274 0.01259 -0.33734 Item Value Threshold Converged? Maximum Force 0.007338 0.000450 NO RMS Force 0.001106 0.000300 NO Maximum Displacement 0.246597 0.001800 NO RMS Displacement 0.060709 0.001200 NO Predicted change in Energy=-7.198433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069071 -0.899599 6.723028 2 6 0 -0.379281 -0.939020 6.351760 3 6 0 -0.992804 0.101107 6.955560 4 6 0 0.042750 0.873938 7.710006 5 8 0 1.276179 0.210226 7.571547 6 1 0 -0.786944 -1.691167 5.677223 7 1 0 -2.049861 0.373953 6.970393 8 8 0 0.036437 1.906349 8.354799 9 8 0 2.041864 -1.585728 6.471229 10 6 0 -2.848120 1.646702 3.693195 11 6 0 -1.531446 1.073627 3.499706 12 6 0 -0.437132 1.781332 3.827738 13 6 0 -0.545280 3.115599 4.478681 14 6 0 -1.838049 3.245194 5.267964 15 6 0 -2.996479 2.711570 4.500175 16 1 0 -3.677786 1.192515 3.133278 17 1 0 -1.479694 0.081301 3.029868 18 1 0 0.578305 1.424546 3.603540 19 1 0 0.323674 3.292642 5.167052 20 1 0 -1.743438 2.634571 6.212264 21 1 0 -3.951733 3.244876 4.601459 22 1 0 -2.002547 4.309092 5.573816 23 1 0 -0.493598 3.904670 3.679023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495700 0.000000 3 C 2.303651 1.350129 0.000000 4 C 2.274399 2.304291 1.496271 0.000000 5 O 1.412299 2.355673 2.353642 1.407491 0.000000 6 H 2.272681 1.089456 2.211056 3.376442 3.385297 7 H 3.377996 2.213016 1.091804 2.275089 3.383893 8 O 3.406222 3.504442 2.505216 1.217239 2.242158 9 O 1.216759 2.508874 3.505595 3.403084 2.241076 10 C 5.568476 4.455233 4.058829 5.008898 5.840798 11 C 4.587604 3.675928 3.630269 4.499399 5.020768 12 C 4.223594 3.711382 3.593772 4.015676 4.406803 13 C 4.874939 4.469442 3.927132 3.976466 4.617870 14 C 5.267624 4.561827 3.667111 3.888937 4.920970 15 C 5.874548 4.858488 4.105868 4.787151 5.826290 16 H 6.308398 5.077618 4.796888 5.906802 6.723458 17 H 4.593234 3.645124 3.955820 4.984957 5.313973 18 H 3.920932 3.749151 3.931401 4.177685 4.207931 19 H 4.533383 4.450241 3.888157 3.520747 4.023698 20 H 4.545486 3.827654 2.744883 2.921220 4.104045 21 H 6.847349 5.773296 4.917350 5.589302 6.735101 22 H 6.155159 5.548231 4.542679 4.532861 5.616197 23 H 5.898212 5.533347 5.044997 5.071669 5.650909 6 7 8 9 10 6 H 0.000000 7 H 2.744443 0.000000 8 O 4.559550 2.935551 0.000000 9 O 2.940020 4.564178 4.445691 0.000000 10 C 4.396156 3.605155 5.488046 6.486757 0.000000 11 C 3.597214 3.578263 5.169489 5.354499 1.448959 12 C 3.949838 3.802354 4.553480 4.946772 2.418490 13 C 4.959829 3.998627 4.101826 5.724162 2.842133 14 C 5.063593 3.344721 3.851592 6.311844 2.460755 15 C 5.064739 3.530229 4.970422 6.909177 1.344311 16 H 4.810846 4.247780 6.447425 7.181569 1.099153 17 H 3.260373 3.992302 5.829610 5.198396 2.182447 18 H 3.983935 4.398489 4.806269 4.407652 3.434789 19 H 5.131481 4.171865 3.487986 5.333999 3.865443 20 H 4.462417 2.403966 2.879014 5.675077 2.922656 21 H 5.961349 4.179852 5.637794 7.921740 2.144076 22 H 6.123030 4.175882 4.202915 7.204964 3.367499 23 H 5.949139 5.071591 5.112447 6.661040 3.262268 11 12 13 14 15 11 C 0.000000 12 C 1.343866 0.000000 13 C 2.469932 1.488519 0.000000 14 C 2.817169 2.485902 1.520202 0.000000 15 C 2.414564 2.804955 2.484367 1.488695 0.000000 16 H 2.180637 3.366128 3.914199 3.486402 2.154092 17 H 1.099153 2.147939 3.489864 3.892006 3.373538 18 H 2.141255 1.099396 2.210876 3.453090 3.903776 19 H 3.338494 2.157926 1.122622 2.164597 3.435955 20 H 3.136791 2.849635 2.161546 1.128501 2.123038 21 H 3.433070 3.884974 3.411115 2.216278 1.098718 22 H 3.871963 3.448026 2.178847 1.119144 2.166260 23 H 3.020611 2.129288 1.124615 2.183390 2.891745 16 17 18 19 20 16 H 0.000000 17 H 2.465177 0.000000 18 H 4.288274 2.523642 0.000000 19 H 4.955648 4.258216 2.449325 0.000000 20 H 3.911698 4.088569 3.695956 2.408002 0.000000 21 H 2.538264 4.311505 4.983039 4.312920 2.800666 22 H 4.298337 4.961780 4.343200 2.570978 1.810738 23 H 4.218136 4.001493 2.702904 1.804645 3.097186 21 22 23 21 H 0.000000 22 H 2.424327 0.000000 23 H 3.639356 2.455753 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586969 -0.769824 0.044837 2 6 0 -1.535501 -0.981405 -0.997644 3 6 0 -0.940428 0.206718 -1.236597 4 6 0 -1.559353 1.224131 -0.330712 5 8 0 -2.581092 0.595625 0.405536 6 1 0 -1.323409 -1.963222 -1.419505 7 1 0 -0.170084 0.466564 -1.965354 8 8 0 -1.352175 2.401363 -0.100771 9 8 0 -3.401083 -1.480598 0.603875 10 6 0 2.914804 -0.980798 -0.788173 11 6 0 1.926326 -1.591538 0.077500 12 6 0 1.483406 -0.930697 1.160591 13 6 0 1.916153 0.464660 1.445897 14 6 0 2.297031 1.199575 0.170810 15 6 0 3.130264 0.344291 -0.718249 16 1 0 3.477114 -1.650165 -1.454426 17 1 0 1.613194 -2.617307 -0.163094 18 1 0 0.812181 -1.397295 1.895720 19 1 0 1.101110 1.033871 1.967417 20 1 0 1.352001 1.456604 -0.389875 21 1 0 3.935801 0.840020 -1.277307 22 1 0 2.812075 2.162570 0.415461 23 1 0 2.790414 0.426564 2.152278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3090585 0.4882512 0.4262088 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 435.1946826493 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007582 -0.001862 -0.001099 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.914456012255E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9980 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 0.000485902 0.000422761 0.001203583 2 6 -0.000279945 0.002362313 -0.000353162 3 6 -0.001265510 -0.003784995 0.002217220 4 6 -0.000844485 0.000399475 0.000199875 5 8 0.001141851 -0.000306009 -0.001457284 6 1 0.000194114 -0.001814537 0.000876560 7 1 0.001048768 0.001837991 -0.001405902 8 8 -0.000038151 -0.000675608 0.000650393 9 8 -0.000509064 0.000304630 -0.000165867 10 6 -0.002461190 0.000111330 0.002757379 11 6 0.002152138 -0.000642711 -0.004622949 12 6 0.002395091 0.000288707 0.000970240 13 6 0.001345322 -0.000655612 0.000107510 14 6 -0.000922436 -0.001822376 -0.001303533 15 6 -0.001135896 0.004082555 -0.002246439 16 1 -0.000922212 0.001108393 0.000605987 17 1 0.001220238 0.000054634 -0.000616123 18 1 0.000137673 -0.000225381 0.000626359 19 1 -0.000098944 -0.000963539 -0.000413815 20 1 -0.000081614 0.001559766 0.000872435 21 1 -0.000800830 -0.002109522 0.002632318 22 1 -0.000192033 0.000232769 -0.001363445 23 1 -0.000568787 0.000234966 0.000228661 ------------------------------------------------------------------- Cartesian Forces: Max 0.004622949 RMS 0.001455658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006409869 RMS 0.001130729 Search for a saddle point. Step number 30 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19826 -0.00079 0.00307 0.01356 0.01898 Eigenvalues --- 0.02172 0.02649 0.02822 0.03305 0.03484 Eigenvalues --- 0.04070 0.04186 0.04589 0.04745 0.05177 Eigenvalues --- 0.05811 0.06460 0.07143 0.07782 0.07874 Eigenvalues --- 0.08586 0.08965 0.10057 0.11311 0.12057 Eigenvalues --- 0.12704 0.13817 0.14314 0.15340 0.15930 Eigenvalues --- 0.18047 0.18523 0.20447 0.22519 0.24676 Eigenvalues --- 0.25785 0.29294 0.31475 0.31691 0.32581 Eigenvalues --- 0.32747 0.33006 0.35535 0.36087 0.36245 Eigenvalues --- 0.36599 0.37458 0.38400 0.38621 0.41254 Eigenvalues --- 0.41693 0.43400 0.45792 0.49170 0.57936 Eigenvalues --- 0.66758 0.73688 0.77783 0.85071 1.18576 Eigenvalues --- 1.20104 2.19749 8.69171 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 0.54658 0.51752 0.41062 -0.20420 -0.19029 A16 A15 D22 A14 D23 1 0.18181 -0.17085 -0.13548 0.11702 -0.11442 RFO step: Lambda0=5.511676284D-06 Lambda=-1.62205585D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.04621147 RMS(Int)= 0.00748747 Iteration 2 RMS(Cart)= 0.01609693 RMS(Int)= 0.00006814 Iteration 3 RMS(Cart)= 0.00004476 RMS(Int)= 0.00006740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82646 0.00026 0.00000 0.00376 0.00375 2.83022 R2 2.66886 -0.00114 0.00000 -0.00323 -0.00328 2.66558 R3 2.29934 -0.00054 0.00000 -0.00031 -0.00031 2.29903 R4 2.55137 -0.00059 0.00000 -0.00329 -0.00323 2.54814 R5 2.05877 0.00064 0.00000 0.00188 0.00188 2.06066 R6 2.82754 0.00027 0.00000 0.00099 0.00103 2.82857 R7 2.06321 -0.00035 0.00000 -0.01382 -0.01382 2.04939 R8 2.65977 0.00059 0.00000 0.00366 0.00363 2.66340 R9 2.30025 -0.00023 0.00000 -0.00075 -0.00075 2.29949 R10 6.81276 0.00203 0.00000 0.28332 0.28332 7.09607 R11 2.73814 0.00541 0.00000 0.00878 0.00879 2.74693 R12 2.54038 0.00030 0.00000 -0.00111 -0.00110 2.53927 R13 2.07710 -0.00007 0.00000 -0.00113 -0.00113 2.07596 R14 2.53954 0.00136 0.00000 0.00187 0.00187 2.54141 R15 2.07710 0.00027 0.00000 0.00019 0.00019 2.07729 R16 2.81289 -0.00051 0.00000 -0.00216 -0.00217 2.81072 R17 2.07756 0.00007 0.00000 -0.00041 -0.00041 2.07715 R18 2.87277 0.00133 0.00000 0.00191 0.00190 2.87467 R19 2.12145 -0.00048 0.00000 -0.00428 -0.00428 2.11717 R20 2.12521 -0.00002 0.00000 -0.00103 -0.00103 2.12418 R21 2.81323 -0.00076 0.00000 -0.00387 -0.00388 2.80935 R22 2.13256 -0.00012 0.00000 0.00048 0.00048 2.13304 R23 2.11488 -0.00012 0.00000 0.00041 0.00041 2.11528 R24 2.07628 -0.00009 0.00000 -0.00052 -0.00052 2.07575 A1 1.88794 0.00049 0.00000 0.00279 0.00278 1.89072 A2 2.35740 -0.00047 0.00000 -0.00541 -0.00540 2.35200 A3 2.03781 -0.00002 0.00000 0.00264 0.00264 2.04045 A4 1.88464 0.00009 0.00000 -0.00164 -0.00158 1.88306 A5 2.13439 -0.00093 0.00000 -0.00739 -0.00748 2.12691 A6 2.26364 0.00085 0.00000 0.00952 0.00944 2.27307 A7 1.88484 -0.00037 0.00000 0.00045 0.00028 1.88512 A8 2.26342 0.00164 0.00000 0.00316 0.00277 2.26619 A9 2.13428 -0.00127 0.00000 -0.00517 -0.00554 2.12874 A10 1.88950 0.00029 0.00000 0.00064 0.00068 1.89019 A11 2.34841 0.00002 0.00000 0.00013 0.00010 2.34851 A12 2.04498 -0.00032 0.00000 -0.00092 -0.00096 2.04402 A13 1.87670 -0.00047 0.00000 -0.00307 -0.00313 1.87357 A14 1.86528 0.00641 0.00000 -0.07906 -0.07906 1.78622 A15 1.34955 0.00299 0.00000 0.01152 0.01162 1.36117 A16 1.32678 -0.00013 0.00000 0.01749 0.01756 1.34434 A17 2.07638 -0.00144 0.00000 -0.03238 -0.03245 2.04394 A18 2.08718 0.00097 0.00000 0.00165 0.00158 2.08876 A19 2.04256 0.00059 0.00000 0.01059 0.01066 2.05322 A20 2.15293 -0.00160 0.00000 -0.01219 -0.01219 2.14075 A21 2.09334 -0.00049 0.00000 0.00216 0.00217 2.09550 A22 2.04534 0.00151 0.00000 0.00969 0.00963 2.05498 A23 2.14294 -0.00099 0.00000 -0.01257 -0.01261 2.13033 A24 2.11721 -0.00104 0.00000 -0.00514 -0.00513 2.11208 A25 2.13109 0.00066 0.00000 0.00354 0.00354 2.13462 A26 2.03441 0.00038 0.00000 0.00150 0.00150 2.03591 A27 1.94470 0.00139 0.00000 0.00224 0.00220 1.94689 A28 1.93187 -0.00085 0.00000 -0.01132 -0.01132 1.92055 A29 1.89087 -0.00020 0.00000 0.00796 0.00795 1.89883 A30 1.90332 0.00020 0.00000 -0.00284 -0.00287 1.90045 A31 1.92670 -0.00104 0.00000 0.00150 0.00149 1.92819 A32 1.86479 0.00044 0.00000 0.00249 0.00252 1.86731 A33 1.94272 0.00125 0.00000 0.00654 0.00656 1.94928 A34 1.89339 -0.00034 0.00000 -0.00429 -0.00432 1.88907 A35 1.92616 -0.00026 0.00000 0.00056 0.00057 1.92672 A36 1.87847 0.00024 0.00000 0.00499 0.00498 1.88346 A37 1.94693 -0.00092 0.00000 -0.00822 -0.00822 1.93871 A38 1.87341 0.00001 0.00000 0.00037 0.00038 1.87379 A39 2.10326 -0.00131 0.00000 -0.00659 -0.00656 2.09671 A40 2.13623 0.00065 0.00000 -0.00288 -0.00291 2.13332 A41 2.04318 0.00066 0.00000 0.00971 0.00968 2.05287 D1 0.00015 0.00009 0.00000 -0.00239 -0.00237 -0.00222 D2 3.11026 0.00053 0.00000 0.01272 0.01266 3.12292 D3 3.13045 0.00009 0.00000 0.00060 0.00062 3.13107 D4 -0.04262 0.00053 0.00000 0.01571 0.01566 -0.02697 D5 -0.02831 0.00035 0.00000 -0.00812 -0.00814 -0.03645 D6 3.12222 0.00036 0.00000 -0.01043 -0.01047 3.11175 D7 0.02647 -0.00047 0.00000 0.01136 0.01136 0.03782 D8 -3.07649 -0.00041 0.00000 0.05796 0.05809 -3.01840 D9 -3.08054 -0.00091 0.00000 -0.00481 -0.00493 -3.08547 D10 0.09969 -0.00085 0.00000 0.04179 0.04180 0.14149 D11 -0.04483 0.00070 0.00000 -0.01678 -0.01682 -0.06165 D12 3.06883 0.00053 0.00000 -0.02394 -0.02399 3.04484 D13 3.06160 0.00072 0.00000 -0.05899 -0.05890 3.00270 D14 -0.10793 0.00055 0.00000 -0.06615 -0.06607 -0.17400 D15 -1.26846 -0.00089 0.00000 -0.07730 -0.07729 -1.34575 D16 1.91660 -0.00085 0.00000 -0.02501 -0.02503 1.89157 D17 0.04405 -0.00063 0.00000 0.01486 0.01488 0.05893 D18 -3.07517 -0.00050 0.00000 0.02058 0.02061 -3.05456 D19 0.19046 -0.00123 0.00000 -0.00939 -0.00919 0.18127 D20 -1.99604 -0.00099 0.00000 0.00199 0.00185 -1.99418 D21 2.18141 0.00097 0.00000 0.00850 0.00844 2.18985 D22 -1.44418 0.00009 0.00000 -0.03564 -0.03567 -1.47985 D23 1.75587 -0.00049 0.00000 -0.02171 -0.02165 1.73422 D24 -0.29855 0.00160 0.00000 -0.00616 -0.00619 -0.30475 D25 2.90149 0.00103 0.00000 0.00778 0.00783 2.90933 D26 2.80978 0.00034 0.00000 -0.00458 -0.00462 2.80516 D27 -0.27336 -0.00024 0.00000 0.00936 0.00941 -0.26395 D28 1.08287 0.00241 0.00000 0.02757 0.02756 1.11043 D29 -2.09417 0.00275 0.00000 0.03648 0.03645 -2.05773 D30 -0.07487 -0.00077 0.00000 0.00114 0.00115 -0.07372 D31 3.03128 -0.00043 0.00000 0.01005 0.01003 3.04131 D32 3.10219 0.00054 0.00000 -0.00103 -0.00098 3.10121 D33 -0.07484 0.00087 0.00000 0.00789 0.00790 -0.06694 D34 0.07533 -0.00115 0.00000 0.01000 0.00999 0.08532 D35 -3.03211 -0.00103 0.00000 0.01347 0.01346 -3.01865 D36 -3.12811 -0.00046 0.00000 -0.00394 -0.00386 -3.13197 D37 0.04764 -0.00033 0.00000 -0.00047 -0.00039 0.04725 D38 0.46575 -0.00035 0.00000 -0.01004 -0.01001 0.45574 D39 2.58690 0.00027 0.00000 -0.01996 -0.01993 2.56697 D40 -1.65704 0.00020 0.00000 -0.01861 -0.01863 -1.67567 D41 -2.70819 -0.00046 0.00000 -0.01328 -0.01324 -2.72143 D42 -0.58704 0.00016 0.00000 -0.02320 -0.02317 -0.61020 D43 1.45221 0.00009 0.00000 -0.02185 -0.02186 1.43035 D44 -0.76930 -0.00015 0.00000 0.00006 0.00006 -0.76924 D45 1.29435 0.00067 0.00000 0.00734 0.00733 1.30168 D46 -2.94092 0.00033 0.00000 0.00557 0.00556 -2.93536 D47 -2.90696 -0.00013 0.00000 0.01480 0.01481 -2.89215 D48 -0.84331 0.00068 0.00000 0.02208 0.02208 -0.82123 D49 1.20461 0.00035 0.00000 0.02031 0.02031 1.22492 D50 1.33255 -0.00018 0.00000 0.01259 0.01260 1.34516 D51 -2.88698 0.00063 0.00000 0.01988 0.01988 -2.86711 D52 -0.83907 0.00030 0.00000 0.01810 0.01811 -0.82096 D53 0.61078 -0.00050 0.00000 0.00029 0.00032 0.61110 D54 -2.49720 -0.00083 0.00000 -0.00793 -0.00793 -2.50513 D55 -1.46182 -0.00096 0.00000 -0.00133 -0.00134 -1.46316 D56 1.71338 -0.00128 0.00000 -0.00956 -0.00959 1.70379 D57 2.77064 -0.00059 0.00000 -0.00019 -0.00018 2.77047 D58 -0.33734 -0.00092 0.00000 -0.00841 -0.00843 -0.34577 Item Value Threshold Converged? Maximum Force 0.006410 0.000450 NO RMS Force 0.001131 0.000300 NO Maximum Displacement 0.233380 0.001800 NO RMS Displacement 0.053195 0.001200 NO Predicted change in Energy=-5.220178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061633 -0.943511 6.736201 2 6 0 -0.398304 -1.000461 6.406954 3 6 0 -1.000083 0.044600 7.010229 4 6 0 0.054204 0.846211 7.707624 5 8 0 1.287963 0.181953 7.555831 6 1 0 -0.814119 -1.779319 5.766982 7 1 0 -2.054076 0.285893 7.093893 8 8 0 0.063705 1.902559 8.311560 9 8 0 2.028487 -1.630147 6.464490 10 6 0 -2.837129 1.654828 3.686038 11 6 0 -1.506899 1.101955 3.491597 12 6 0 -0.421566 1.832120 3.803927 13 6 0 -0.554743 3.165288 4.449830 14 6 0 -1.849420 3.276101 5.240787 15 6 0 -3.003756 2.721971 4.485439 16 1 0 -3.667682 1.189120 3.138210 17 1 0 -1.428197 0.111077 3.022204 18 1 0 0.598791 1.498279 3.568086 19 1 0 0.308792 3.345201 5.140584 20 1 0 -1.735701 2.676408 6.190272 21 1 0 -3.971992 3.230044 4.590097 22 1 0 -2.035444 4.339266 5.537505 23 1 0 -0.510378 3.958859 3.654967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497686 0.000000 3 C 2.302634 1.348417 0.000000 4 C 2.271933 2.303628 1.496817 0.000000 5 O 1.410563 2.358287 2.356205 1.409412 0.000000 6 H 2.270772 1.090452 2.215157 3.378384 3.386047 7 H 3.368534 2.206394 1.084493 2.266157 3.375414 8 O 3.402606 3.502642 2.505419 1.216840 2.242860 9 O 1.216595 2.507814 3.503548 3.402283 2.241229 10 C 5.590635 4.516836 4.125265 5.018647 5.844745 11 C 4.616139 3.761441 3.708858 4.503036 5.017535 12 C 4.301423 3.847051 3.716219 4.054285 4.440982 13 C 4.972162 4.605243 4.061116 4.045016 4.684346 14 C 5.340002 4.664189 3.780859 3.951384 4.977585 15 C 5.918536 4.933264 4.190177 4.822040 5.856437 16 H 6.313484 5.115446 4.839271 5.903352 6.714774 17 H 4.594038 3.708467 4.011488 4.969013 5.285482 18 H 4.026601 3.911147 4.064225 4.225819 4.255559 19 H 4.637436 4.581315 4.012816 3.591582 4.098576 20 H 4.607269 3.918539 2.853047 2.975859 4.150856 21 H 6.881984 5.828326 4.983606 5.622445 6.764138 22 H 6.239911 5.652332 4.656721 4.612752 5.692269 23 H 5.999871 5.672816 5.178708 5.141144 5.719772 6 7 8 9 10 6 H 0.000000 7 H 2.750143 0.000000 8 O 4.560886 2.929389 0.000000 9 O 2.930730 4.553536 4.444328 0.000000 10 C 4.496249 3.755080 5.465498 6.495004 0.000000 11 C 3.736182 3.733885 5.132233 5.366697 1.453612 12 C 4.129185 3.984945 4.534227 5.006860 2.424928 13 C 5.123602 4.186882 4.109735 5.807593 2.841505 14 C 5.187099 3.523809 3.869925 6.372353 2.453842 15 C 5.167056 3.693291 4.971917 6.941257 1.343726 16 H 4.885171 4.366574 6.418396 7.173476 1.098553 17 H 3.388878 4.123219 5.780352 5.179755 2.192927 18 H 4.192148 4.575904 4.790648 4.496692 3.441507 19 H 5.283370 4.331042 3.492331 5.428090 3.856149 20 H 4.569682 2.575356 2.887312 5.726319 2.920266 21 H 6.037461 4.314558 5.647863 7.946103 2.141622 22 H 6.243507 4.341949 4.247276 7.280710 3.358101 23 H 6.122054 5.263069 5.122676 6.751018 3.274644 11 12 13 14 15 11 C 0.000000 12 C 1.344856 0.000000 13 C 2.466202 1.487368 0.000000 14 C 2.811387 2.487653 1.521209 0.000000 15 C 2.419246 2.814960 2.489068 1.486642 0.000000 16 H 2.191225 3.375485 3.913563 3.475975 2.146033 17 H 1.099255 2.141585 3.482706 3.888047 3.382337 18 H 2.144028 1.099181 2.210663 3.457212 3.913733 19 H 3.323860 2.146972 1.120359 2.161642 3.433745 20 H 3.132746 2.852090 2.159352 1.128754 2.125205 21 H 3.436881 3.895868 3.420739 2.220548 1.098441 22 H 3.865913 3.449012 2.180307 1.119360 2.158730 23 H 3.030122 2.133798 1.124069 2.184952 2.904567 16 17 18 19 20 16 H 0.000000 17 H 2.488157 0.000000 18 H 4.299206 2.516148 0.000000 19 H 4.946770 4.238422 2.442942 0.000000 20 H 3.906362 4.088048 3.703201 2.393550 0.000000 21 H 2.523084 4.319390 4.993554 4.317570 2.805008 22 H 4.283018 4.957123 4.346150 2.577045 1.811366 23 H 4.231674 4.006021 2.700418 1.804072 3.094167 21 22 23 21 H 0.000000 22 H 2.424495 0.000000 23 H 3.659019 2.452445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620918 -0.751783 0.060837 2 6 0 -1.614147 -0.971810 -1.025930 3 6 0 -1.012620 0.208280 -1.278483 4 6 0 -1.568650 1.223568 -0.329546 5 8 0 -2.579943 0.607658 0.434905 6 1 0 -1.449719 -1.955054 -1.467834 7 1 0 -0.309179 0.476592 -2.059062 8 8 0 -1.316742 2.387770 -0.080796 9 8 0 -3.420572 -1.459414 0.643861 10 6 0 2.896748 -1.018435 -0.799080 11 6 0 1.917783 -1.592370 0.109333 12 6 0 1.524783 -0.906388 1.197275 13 6 0 1.994248 0.484397 1.437242 14 6 0 2.355033 1.184680 0.135891 15 6 0 3.144613 0.301725 -0.762473 16 1 0 3.428942 -1.703004 -1.473583 17 1 0 1.574500 -2.617539 -0.089533 18 1 0 0.875607 -1.347298 1.966929 19 1 0 1.196557 1.074451 1.957559 20 1 0 1.397424 1.455084 -0.396979 21 1 0 3.939019 0.765499 -1.362812 22 1 0 2.901800 2.138780 0.344950 23 1 0 2.881869 0.453200 2.126217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2988760 0.4778244 0.4211106 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 433.6698422073 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.005336 -0.005357 0.004216 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.915510820017E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9980 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 -0.000038065 0.000416112 -0.000712005 2 6 0.001776357 -0.000059611 -0.000643954 3 6 0.002361129 -0.004476845 0.004951663 4 6 0.000239452 0.000219213 -0.000370202 5 8 -0.000503582 0.000519241 -0.001530938 6 1 0.000018978 -0.000813581 0.001174001 7 1 -0.004042390 0.004085497 -0.002949923 8 8 -0.000072911 -0.000435168 0.001208207 9 8 0.000136583 -0.000142593 0.000058207 10 6 0.000940180 -0.002380893 0.002035286 11 6 0.000295029 0.001240951 -0.005371971 12 6 -0.000971468 0.000121941 0.000214846 13 6 0.000532679 -0.000574830 0.000898124 14 6 -0.000108131 0.000016880 -0.000033339 15 6 -0.000167959 0.002332491 -0.002368834 16 1 -0.000121946 -0.000103190 -0.000212268 17 1 -0.000287266 0.000002246 -0.000236306 18 1 0.000030877 -0.000532276 0.000896919 19 1 0.001178888 0.000222261 0.000727017 20 1 -0.000597362 0.001419931 0.000618378 21 1 -0.000381992 -0.001411294 0.002755157 22 1 0.000438729 0.000393414 -0.001041368 23 1 -0.000655808 -0.000059897 -0.000066699 ------------------------------------------------------------------- Cartesian Forces: Max 0.005371971 RMS 0.001593876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004550774 RMS 0.000927284 Search for a saddle point. Step number 31 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19840 0.00195 0.00356 0.01356 0.01900 Eigenvalues --- 0.02169 0.02648 0.02841 0.03300 0.03485 Eigenvalues --- 0.04072 0.04186 0.04601 0.04746 0.05180 Eigenvalues --- 0.05799 0.06444 0.07150 0.07799 0.07882 Eigenvalues --- 0.08587 0.08999 0.10061 0.11308 0.12055 Eigenvalues --- 0.12703 0.13808 0.14330 0.15326 0.15923 Eigenvalues --- 0.18049 0.18517 0.20524 0.22571 0.24708 Eigenvalues --- 0.25803 0.29291 0.31475 0.31705 0.32595 Eigenvalues --- 0.32750 0.33008 0.35546 0.36096 0.36257 Eigenvalues --- 0.36618 0.37469 0.38407 0.38678 0.41316 Eigenvalues --- 0.41695 0.43391 0.45801 0.49172 0.57973 Eigenvalues --- 0.66835 0.73713 0.77801 0.85106 1.18575 Eigenvalues --- 1.20106 2.20214 8.70013 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 0.54480 0.51616 0.41420 -0.20428 -0.18974 A16 A15 D22 A14 D23 1 0.18142 -0.17058 -0.13660 0.11782 -0.11520 RFO step: Lambda0=3.794214194D-06 Lambda=-3.04894721D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03098616 RMS(Int)= 0.00020501 Iteration 2 RMS(Cart)= 0.00050981 RMS(Int)= 0.00003831 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83022 -0.00052 0.00000 -0.00136 -0.00136 2.82886 R2 2.66558 -0.00042 0.00000 0.00077 0.00076 2.66633 R3 2.29903 0.00018 0.00000 0.00009 0.00009 2.29912 R4 2.54814 0.00149 0.00000 0.00036 0.00037 2.54851 R5 2.06066 -0.00012 0.00000 -0.00036 -0.00036 2.06030 R6 2.82857 0.00016 0.00000 0.00002 0.00003 2.82860 R7 2.04939 0.00455 0.00000 0.00272 0.00272 2.05211 R8 2.66340 -0.00029 0.00000 -0.00090 -0.00091 2.66249 R9 2.29949 0.00022 0.00000 0.00021 0.00021 2.29971 R10 7.09607 0.00130 0.00000 -0.18035 -0.18035 6.91572 R11 2.74693 -0.00024 0.00000 -0.00186 -0.00184 2.74509 R12 2.53927 0.00182 0.00000 0.00018 0.00020 2.53948 R13 2.07596 0.00024 0.00000 0.00033 0.00033 2.07629 R14 2.54141 0.00028 0.00000 -0.00107 -0.00107 2.54034 R15 2.07729 0.00008 0.00000 0.00002 0.00002 2.07731 R16 2.81072 0.00075 0.00000 -0.00049 -0.00050 2.81021 R17 2.07715 0.00000 0.00000 0.00050 0.00050 2.07765 R18 2.87467 0.00019 0.00000 0.00025 0.00021 2.87488 R19 2.11717 0.00139 0.00000 0.00262 0.00262 2.11979 R20 2.12418 -0.00002 0.00000 0.00019 0.00019 2.12437 R21 2.80935 0.00044 0.00000 0.00088 0.00089 2.81023 R22 2.13304 -0.00029 0.00000 -0.00002 -0.00002 2.13301 R23 2.11528 0.00002 0.00000 -0.00020 -0.00020 2.11509 R24 2.07575 -0.00005 0.00000 -0.00004 -0.00004 2.07572 A1 1.89072 -0.00028 0.00000 -0.00110 -0.00111 1.88961 A2 2.35200 0.00017 0.00000 0.00168 0.00169 2.35368 A3 2.04045 0.00011 0.00000 -0.00058 -0.00058 2.03987 A4 1.88306 0.00034 0.00000 0.00088 0.00089 1.88395 A5 2.12691 -0.00042 0.00000 0.00212 0.00211 2.12902 A6 2.27307 0.00008 0.00000 -0.00305 -0.00306 2.27001 A7 1.88512 -0.00067 0.00000 0.00013 0.00007 1.88519 A8 2.26619 0.00147 0.00000 -0.00034 -0.00043 2.26576 A9 2.12874 -0.00075 0.00000 0.00186 0.00178 2.13052 A10 1.89019 0.00000 0.00000 -0.00056 -0.00056 1.88963 A11 2.34851 0.00019 0.00000 0.00047 0.00047 2.34898 A12 2.04402 -0.00020 0.00000 0.00020 0.00020 2.04422 A13 1.87357 0.00065 0.00000 0.00144 0.00142 1.87498 A14 1.78622 0.00454 0.00000 0.03377 0.03377 1.81999 A15 1.36117 0.00270 0.00000 0.00832 0.00832 1.36949 A16 1.34434 -0.00066 0.00000 0.00541 0.00540 1.34974 A17 2.04394 -0.00087 0.00000 -0.00576 -0.00576 2.03817 A18 2.08876 0.00063 0.00000 0.00258 0.00250 2.09126 A19 2.05322 -0.00051 0.00000 -0.00107 -0.00104 2.05218 A20 2.14075 -0.00015 0.00000 -0.00177 -0.00175 2.13900 A21 2.09550 -0.00053 0.00000 0.00066 0.00057 2.09607 A22 2.05498 -0.00002 0.00000 -0.00262 -0.00258 2.05240 A23 2.13033 0.00060 0.00000 0.00199 0.00204 2.13237 A24 2.11208 0.00052 0.00000 0.00521 0.00507 2.11715 A25 2.13462 -0.00034 0.00000 -0.00369 -0.00362 2.13100 A26 2.03591 -0.00017 0.00000 -0.00138 -0.00131 2.03460 A27 1.94689 0.00050 0.00000 0.00735 0.00717 1.95406 A28 1.92055 0.00036 0.00000 0.00091 0.00097 1.92151 A29 1.89883 -0.00060 0.00000 -0.00425 -0.00418 1.89464 A30 1.90045 -0.00005 0.00000 -0.00447 -0.00441 1.89604 A31 1.92819 -0.00044 0.00000 -0.00093 -0.00090 1.92730 A32 1.86731 0.00023 0.00000 0.00116 0.00113 1.86844 A33 1.94928 -0.00018 0.00000 0.00476 0.00459 1.95387 A34 1.88907 0.00041 0.00000 -0.00165 -0.00163 1.88744 A35 1.92672 -0.00031 0.00000 0.00064 0.00070 1.92742 A36 1.88346 -0.00011 0.00000 -0.00422 -0.00417 1.87929 A37 1.93871 0.00040 0.00000 0.00104 0.00108 1.93979 A38 1.87379 -0.00020 0.00000 -0.00100 -0.00102 1.87277 A39 2.09671 -0.00011 0.00000 0.00260 0.00251 2.09922 A40 2.13332 0.00074 0.00000 0.00326 0.00330 2.13662 A41 2.05287 -0.00062 0.00000 -0.00589 -0.00585 2.04702 D1 -0.00222 0.00039 0.00000 0.00140 0.00140 -0.00082 D2 3.12292 0.00028 0.00000 -0.00180 -0.00181 3.12112 D3 3.13107 0.00012 0.00000 0.00159 0.00160 3.13267 D4 -0.02697 0.00001 0.00000 -0.00161 -0.00161 -0.02858 D5 -0.03645 0.00015 0.00000 0.00592 0.00592 -0.03053 D6 3.11175 0.00037 0.00000 0.00575 0.00575 3.11750 D7 0.03782 -0.00076 0.00000 -0.00774 -0.00774 0.03008 D8 -3.01840 -0.00146 0.00000 -0.03018 -0.03016 -3.04856 D9 -3.08547 -0.00063 0.00000 -0.00425 -0.00426 -3.08973 D10 0.14149 -0.00133 0.00000 -0.02669 -0.02668 0.11481 D11 -0.06165 0.00090 0.00000 0.01170 0.01170 -0.04995 D12 3.04484 0.00053 0.00000 0.01591 0.01591 3.06074 D13 3.00270 0.00166 0.00000 0.03188 0.03189 3.03459 D14 -0.17400 0.00129 0.00000 0.03610 0.03611 -0.13790 D15 -1.34575 -0.00041 0.00000 0.03240 0.03240 -1.31335 D16 1.89157 -0.00122 0.00000 0.00733 0.00733 1.89890 D17 0.05893 -0.00059 0.00000 -0.01053 -0.01053 0.04840 D18 -3.05456 -0.00030 0.00000 -0.01391 -0.01391 -3.06847 D19 0.18127 -0.00047 0.00000 0.00811 0.00812 0.18938 D20 -1.99418 -0.00029 0.00000 0.01107 0.01107 -1.98311 D21 2.18985 0.00021 0.00000 0.01076 0.01076 2.20061 D22 -1.47985 0.00084 0.00000 0.00917 0.00918 -1.47067 D23 1.73422 -0.00007 0.00000 0.00865 0.00864 1.74286 D24 -0.30475 0.00164 0.00000 0.02056 0.02058 -0.28416 D25 2.90933 0.00072 0.00000 0.02004 0.02005 2.92938 D26 2.80516 0.00054 0.00000 0.01170 0.01170 2.81686 D27 -0.26395 -0.00037 0.00000 0.01117 0.01116 -0.25279 D28 1.11043 0.00176 0.00000 -0.00487 -0.00486 1.10557 D29 -2.05773 0.00214 0.00000 -0.00651 -0.00652 -2.06424 D30 -0.07372 -0.00084 0.00000 -0.01785 -0.01786 -0.09158 D31 3.04131 -0.00045 0.00000 -0.01948 -0.01951 3.02180 D32 3.10121 0.00032 0.00000 -0.00854 -0.00853 3.09268 D33 -0.06694 0.00071 0.00000 -0.01017 -0.01018 -0.07713 D34 0.08532 -0.00098 0.00000 0.00611 0.00610 0.09142 D35 -3.01865 -0.00099 0.00000 0.00141 0.00139 -3.01726 D36 -3.13197 -0.00005 0.00000 0.00646 0.00646 -3.12552 D37 0.04725 -0.00007 0.00000 0.00175 0.00175 0.04899 D38 0.45574 -0.00012 0.00000 -0.03102 -0.03107 0.42467 D39 2.56697 0.00039 0.00000 -0.03118 -0.03122 2.53575 D40 -1.67567 0.00052 0.00000 -0.03174 -0.03174 -1.70740 D41 -2.72143 -0.00011 0.00000 -0.02663 -0.02666 -2.74810 D42 -0.61020 0.00040 0.00000 -0.02679 -0.02681 -0.63702 D43 1.43035 0.00053 0.00000 -0.02735 -0.02733 1.40301 D44 -0.76924 0.00095 0.00000 0.03252 0.03252 -0.73672 D45 1.30168 0.00096 0.00000 0.02910 0.02908 1.33077 D46 -2.93536 0.00079 0.00000 0.02728 0.02728 -2.90807 D47 -2.89215 0.00021 0.00000 0.02965 0.02967 -2.86248 D48 -0.82123 0.00022 0.00000 0.02624 0.02623 -0.79499 D49 1.22492 0.00005 0.00000 0.02441 0.02443 1.24935 D50 1.34516 0.00021 0.00000 0.03144 0.03143 1.37658 D51 -2.86711 0.00023 0.00000 0.02803 0.02799 -2.83912 D52 -0.82096 0.00005 0.00000 0.02621 0.02619 -0.79477 D53 0.61110 -0.00045 0.00000 -0.00882 -0.00887 0.60223 D54 -2.50513 -0.00084 0.00000 -0.00739 -0.00743 -2.51256 D55 -1.46316 -0.00077 0.00000 -0.00692 -0.00692 -1.47009 D56 1.70379 -0.00116 0.00000 -0.00549 -0.00548 1.69831 D57 2.77047 -0.00070 0.00000 -0.00375 -0.00379 2.76668 D58 -0.34577 -0.00109 0.00000 -0.00232 -0.00235 -0.34811 Item Value Threshold Converged? Maximum Force 0.004551 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.118140 0.001800 NO RMS Displacement 0.031171 0.001200 NO Predicted change in Energy=-1.588447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062677 -0.910641 6.721772 2 6 0 -0.392474 -0.971015 6.375646 3 6 0 -1.006615 0.066593 6.979764 4 6 0 0.033760 0.861850 7.704812 5 8 0 1.273151 0.208891 7.554338 6 1 0 -0.799240 -1.743774 5.722917 7 1 0 -2.062381 0.315475 7.031376 8 8 0 0.028521 1.904542 8.332299 9 8 0 2.036898 -1.589127 6.455743 10 6 0 -2.841276 1.638378 3.709295 11 6 0 -1.515098 1.084591 3.497797 12 6 0 -0.425200 1.809170 3.804756 13 6 0 -0.540488 3.134682 4.468985 14 6 0 -1.839795 3.269138 5.248823 15 6 0 -2.998030 2.714280 4.499073 16 1 0 -3.679162 1.170643 3.174158 17 1 0 -1.445972 0.096836 3.020358 18 1 0 0.590524 1.471695 3.553360 19 1 0 0.318302 3.288434 5.174072 20 1 0 -1.737534 2.680319 6.206369 21 1 0 -3.960153 3.234170 4.601866 22 1 0 -2.016674 4.337377 5.532217 23 1 0 -0.469653 3.935788 3.683511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496968 0.000000 3 C 2.302936 1.348614 0.000000 4 C 2.273051 2.303857 1.496833 0.000000 5 O 1.410964 2.357075 2.355359 1.408931 0.000000 6 H 2.271246 1.090262 2.213617 3.378029 3.385530 7 H 3.371232 2.207630 1.085932 2.268447 3.377962 8 O 3.404193 3.503507 2.505776 1.216952 2.242668 9 O 1.216644 2.508053 3.504138 3.402944 2.241225 10 C 5.550979 4.462621 4.066013 4.983271 5.810017 11 C 4.584746 3.710500 3.663192 4.488603 4.999671 12 C 4.256775 3.786816 3.668146 4.039616 4.416407 13 C 4.899983 4.529239 3.991799 3.995761 4.622656 14 C 5.297591 4.619888 3.734520 3.916264 4.936694 15 C 5.879607 4.887928 4.138817 4.785396 5.818471 16 H 6.277129 5.063452 4.779548 5.865832 6.681045 17 H 4.583535 3.675339 3.983823 4.971817 5.288021 18 H 3.992153 3.859846 4.033039 4.232783 4.250703 19 H 4.536706 4.482397 3.923798 3.517658 4.007616 20 H 4.582774 3.894879 2.822047 2.947820 4.121796 21 H 6.848524 5.792944 4.940782 5.586369 6.727323 22 H 6.199930 5.615017 4.621169 4.582983 5.652992 23 H 5.921734 5.597344 5.111192 5.086588 5.648932 6 7 8 9 10 6 H 0.000000 7 H 2.747381 0.000000 8 O 4.561171 2.930769 0.000000 9 O 2.933365 4.556639 4.445308 0.000000 10 C 4.434359 3.659641 5.447820 6.461915 0.000000 11 C 3.669232 3.657491 5.140767 5.339933 1.452638 12 C 4.054955 3.914405 4.551220 4.963676 2.423986 13 C 5.043673 4.102430 4.094168 5.736244 2.847750 14 C 5.141673 3.457045 3.854938 6.331519 2.456112 15 C 5.119249 3.611407 4.950687 6.906400 1.343833 16 H 4.825345 4.268891 6.394681 7.145522 1.098727 17 H 3.333156 4.063992 5.801607 5.174430 2.190401 18 H 4.120396 4.524527 4.831300 4.459198 3.439382 19 H 5.183941 4.237418 3.460279 5.327931 3.853724 20 H 4.548266 2.525599 2.870602 5.704095 2.922203 21 H 6.002337 4.245331 5.620815 7.916165 2.143623 22 H 6.204749 4.292465 4.235795 7.239322 3.359704 23 H 6.043610 5.181857 5.097584 6.670288 3.302022 11 12 13 14 15 11 C 0.000000 12 C 1.344291 0.000000 13 C 2.468996 1.487102 0.000000 14 C 2.818468 2.493574 1.521323 0.000000 15 C 2.420233 2.814384 2.493422 1.487112 0.000000 16 H 2.189822 3.375448 3.922410 3.477239 2.145264 17 H 1.099266 2.142276 3.485244 3.896749 3.383267 18 H 2.141630 1.099447 2.209770 3.465811 3.913580 19 H 3.320870 2.148497 1.121744 2.159478 3.432686 20 H 3.151538 2.872084 2.158210 1.128742 2.122466 21 H 3.437724 3.893829 3.423691 2.217137 1.098423 22 H 3.869245 3.450904 2.180840 1.119256 2.159836 23 H 3.042493 2.130535 1.124169 2.184470 2.924023 16 17 18 19 20 16 H 0.000000 17 H 2.482711 0.000000 18 H 4.297051 2.514288 0.000000 19 H 4.946152 4.235262 2.449765 0.000000 20 H 3.904273 4.112185 3.730829 2.379476 0.000000 21 H 2.524965 4.320317 4.991427 4.316891 2.796644 22 H 4.283984 4.961585 4.350344 2.584698 1.810591 23 H 4.266897 4.016282 2.685641 1.806021 3.090070 21 22 23 21 H 0.000000 22 H 2.420688 0.000000 23 H 3.676851 2.443821 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.596117 -0.756393 0.053851 2 6 0 -1.575804 -0.971630 -1.020183 3 6 0 -0.975453 0.210732 -1.265858 4 6 0 -1.554166 1.226722 -0.331318 5 8 0 -2.565556 0.604089 0.426643 6 1 0 -1.398247 -1.953475 -1.459642 7 1 0 -0.243992 0.475023 -2.023726 8 8 0 -1.322069 2.397044 -0.091631 9 8 0 -3.399512 -1.466340 0.628963 10 6 0 2.881896 -0.992197 -0.811678 11 6 0 1.911007 -1.595912 0.084459 12 6 0 1.504526 -0.934846 1.182130 13 6 0 1.940439 0.461711 1.448739 14 6 0 2.329578 1.189958 0.170987 15 6 0 3.128114 0.326914 -0.739505 16 1 0 3.417764 -1.656698 -1.503404 17 1 0 1.585904 -2.622968 -0.134292 18 1 0 0.861697 -1.402873 1.941409 19 1 0 1.116099 1.033630 1.950418 20 1 0 1.382702 1.477304 -0.372076 21 1 0 3.928713 0.808973 -1.316733 22 1 0 2.875655 2.136836 0.411728 23 1 0 2.806683 0.435553 2.164766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2980780 0.4857656 0.4263387 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 434.6212770271 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004953 0.002488 -0.001300 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.917585447385E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9980 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 0.000071558 0.000393671 -0.000054728 2 6 0.001185061 0.000199831 -0.000698095 3 6 0.001614303 -0.003827559 0.004096332 4 6 -0.000028090 0.000113257 -0.000374851 5 8 0.000040434 0.000327248 -0.001244997 6 1 0.000127696 -0.000990998 0.000996893 7 1 -0.003000399 0.003361608 -0.002212173 8 8 -0.000069331 -0.000478868 0.000921620 9 8 -0.000035660 0.000004075 -0.000003017 10 6 0.000101192 -0.001275157 0.001617399 11 6 -0.000264902 0.000891442 -0.004768717 12 6 -0.000119596 0.000007822 0.001100356 13 6 0.000376090 -0.000051397 0.000565152 14 6 -0.000144010 -0.001190014 -0.000500074 15 6 0.000670836 0.002823191 -0.002119708 16 1 -0.000154707 -0.000056775 -0.000232211 17 1 0.000012959 0.000026807 -0.000381827 18 1 0.000139350 -0.000321482 0.000879142 19 1 0.000826043 -0.000026516 -0.000051907 20 1 -0.000519903 0.001390715 0.000844612 21 1 -0.000737702 -0.001888355 0.002759273 22 1 0.000438181 0.000423297 -0.001205399 23 1 -0.000529405 0.000144155 0.000066923 ------------------------------------------------------------------- Cartesian Forces: Max 0.004768717 RMS 0.001367026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005381537 RMS 0.000886647 Search for a saddle point. Step number 32 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19830 0.00244 0.00297 0.01358 0.01898 Eigenvalues --- 0.02179 0.02656 0.02870 0.03304 0.03488 Eigenvalues --- 0.04079 0.04189 0.04620 0.04750 0.05184 Eigenvalues --- 0.05796 0.06453 0.07167 0.07811 0.07883 Eigenvalues --- 0.08589 0.09011 0.10063 0.11309 0.12062 Eigenvalues --- 0.12701 0.13823 0.14353 0.15314 0.15930 Eigenvalues --- 0.18055 0.18525 0.20630 0.22614 0.24712 Eigenvalues --- 0.25778 0.29297 0.31475 0.31733 0.32599 Eigenvalues --- 0.32764 0.33016 0.35568 0.36112 0.36277 Eigenvalues --- 0.36646 0.37478 0.38418 0.38772 0.41352 Eigenvalues --- 0.41703 0.43435 0.45832 0.49179 0.57908 Eigenvalues --- 0.66867 0.73778 0.77821 0.85126 1.18576 Eigenvalues --- 1.20107 2.20321 8.70164 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 0.54456 0.51395 0.41332 -0.20380 -0.18899 A16 A15 D22 A14 D23 1 0.17952 -0.17225 -0.13567 0.11844 -0.11482 RFO step: Lambda0=3.116508323D-06 Lambda=-2.34048284D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02379908 RMS(Int)= 0.00022493 Iteration 2 RMS(Cart)= 0.00029748 RMS(Int)= 0.00006576 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82886 -0.00020 0.00000 -0.00061 -0.00061 2.82825 R2 2.66633 -0.00055 0.00000 0.00031 0.00031 2.66664 R3 2.29912 -0.00003 0.00000 0.00007 0.00007 2.29919 R4 2.54851 0.00121 0.00000 0.00084 0.00084 2.54935 R5 2.06030 0.00006 0.00000 -0.00025 -0.00025 2.06005 R6 2.82860 0.00009 0.00000 -0.00011 -0.00011 2.82850 R7 2.05211 0.00363 0.00000 0.00149 0.00149 2.05360 R8 2.66249 -0.00008 0.00000 -0.00084 -0.00084 2.66165 R9 2.29971 0.00007 0.00000 0.00026 0.00026 2.29996 R10 6.91572 0.00160 0.00000 -0.05566 -0.05566 6.86006 R11 2.74509 0.00026 0.00000 -0.00350 -0.00345 2.74164 R12 2.53948 0.00117 0.00000 -0.00043 -0.00037 2.53910 R13 2.07629 0.00026 0.00000 0.00033 0.00033 2.07662 R14 2.54034 0.00082 0.00000 -0.00009 -0.00008 2.54026 R15 2.07731 0.00014 0.00000 0.00024 0.00024 2.07755 R16 2.81021 0.00030 0.00000 -0.00116 -0.00121 2.80900 R17 2.07765 0.00003 0.00000 0.00076 0.00076 2.07842 R18 2.87488 0.00008 0.00000 -0.00094 -0.00101 2.87388 R19 2.11979 0.00060 0.00000 0.00253 0.00253 2.12231 R20 2.12437 0.00002 0.00000 -0.00014 -0.00014 2.12423 R21 2.81023 -0.00008 0.00000 -0.00108 -0.00107 2.80916 R22 2.13301 -0.00006 0.00000 0.00069 0.00069 2.13371 R23 2.11509 0.00003 0.00000 0.00052 0.00052 2.11561 R24 2.07572 0.00001 0.00000 0.00049 0.00049 2.07621 A1 1.88961 0.00003 0.00000 -0.00024 -0.00024 1.88937 A2 2.35368 -0.00004 0.00000 0.00078 0.00078 2.35446 A3 2.03987 0.00001 0.00000 -0.00054 -0.00054 2.03934 A4 1.88395 0.00015 0.00000 0.00015 0.00014 1.88409 A5 2.12902 -0.00052 0.00000 0.00038 0.00038 2.12941 A6 2.27001 0.00037 0.00000 -0.00054 -0.00054 2.26947 A7 1.88519 -0.00062 0.00000 -0.00019 -0.00020 1.88499 A8 2.26576 0.00157 0.00000 -0.00044 -0.00044 2.26533 A9 2.13052 -0.00092 0.00000 0.00078 0.00079 2.13131 A10 1.88963 0.00024 0.00000 0.00015 0.00015 1.88978 A11 2.34898 0.00003 0.00000 -0.00015 -0.00015 2.34883 A12 2.04422 -0.00027 0.00000 0.00005 0.00005 2.04427 A13 1.87498 0.00024 0.00000 0.00041 0.00041 1.87539 A14 1.81999 0.00538 0.00000 -0.00459 -0.00459 1.81540 A15 1.36949 0.00274 0.00000 0.01902 0.01911 1.38860 A16 1.34974 -0.00075 0.00000 0.01483 0.01490 1.36465 A17 2.03817 -0.00104 0.00000 -0.03062 -0.03067 2.00750 A18 2.09126 0.00042 0.00000 0.00218 0.00198 2.09324 A19 2.05218 -0.00034 0.00000 -0.00281 -0.00270 2.04947 A20 2.13900 -0.00011 0.00000 0.00044 0.00051 2.13951 A21 2.09607 -0.00050 0.00000 0.00070 0.00059 2.09666 A22 2.05240 0.00028 0.00000 -0.00080 -0.00074 2.05166 A23 2.13237 0.00027 0.00000 -0.00007 -0.00002 2.13235 A24 2.11715 0.00029 0.00000 0.00665 0.00643 2.12357 A25 2.13100 -0.00001 0.00000 -0.00263 -0.00252 2.12848 A26 2.03460 -0.00029 0.00000 -0.00397 -0.00386 2.03074 A27 1.95406 0.00027 0.00000 0.00729 0.00695 1.96101 A28 1.92151 0.00002 0.00000 -0.00467 -0.00456 1.91695 A29 1.89464 -0.00025 0.00000 0.00024 0.00032 1.89496 A30 1.89604 0.00026 0.00000 -0.00391 -0.00378 1.89226 A31 1.92730 -0.00038 0.00000 0.00192 0.00197 1.92927 A32 1.86844 0.00006 0.00000 -0.00127 -0.00132 1.86713 A33 1.95387 0.00014 0.00000 0.00767 0.00742 1.96129 A34 1.88744 0.00040 0.00000 -0.00128 -0.00125 1.88619 A35 1.92742 -0.00053 0.00000 -0.00132 -0.00122 1.92620 A36 1.87929 0.00000 0.00000 -0.00234 -0.00226 1.87703 A37 1.93979 0.00014 0.00000 -0.00105 -0.00098 1.93881 A38 1.87277 -0.00013 0.00000 -0.00215 -0.00219 1.87058 A39 2.09922 -0.00010 0.00000 0.00308 0.00299 2.10221 A40 2.13662 0.00024 0.00000 -0.00105 -0.00101 2.13561 A41 2.04702 -0.00013 0.00000 -0.00187 -0.00183 2.04519 D1 -0.00082 0.00025 0.00000 0.00351 0.00351 0.00269 D2 3.12112 0.00033 0.00000 0.00298 0.00298 3.12410 D3 3.13267 0.00009 0.00000 0.00388 0.00388 3.13655 D4 -0.02858 0.00017 0.00000 0.00335 0.00335 -0.02522 D5 -0.03053 0.00019 0.00000 0.00035 0.00035 -0.03018 D6 3.11750 0.00032 0.00000 0.00005 0.00005 3.11755 D7 0.03008 -0.00058 0.00000 -0.00568 -0.00568 0.02440 D8 -3.04856 -0.00096 0.00000 -0.00854 -0.00854 -3.05710 D9 -3.08973 -0.00065 0.00000 -0.00511 -0.00511 -3.09484 D10 0.11481 -0.00103 0.00000 -0.00797 -0.00797 0.10684 D11 -0.04995 0.00072 0.00000 0.00606 0.00606 -0.04389 D12 3.06074 0.00049 0.00000 0.00830 0.00830 3.06904 D13 3.03459 0.00117 0.00000 0.00861 0.00861 3.04320 D14 -0.13790 0.00094 0.00000 0.01085 0.01085 -0.12705 D15 -1.31335 -0.00066 0.00000 -0.00529 -0.00529 -1.31863 D16 1.89890 -0.00112 0.00000 -0.00846 -0.00846 1.89044 D17 0.04840 -0.00052 0.00000 -0.00372 -0.00372 0.04468 D18 -3.06847 -0.00034 0.00000 -0.00550 -0.00550 -3.07397 D19 0.18938 -0.00069 0.00000 0.00867 0.00887 0.19825 D20 -1.98311 -0.00032 0.00000 0.02008 0.01992 -1.96320 D21 2.20061 0.00018 0.00000 0.01393 0.01389 2.21450 D22 -1.47067 0.00055 0.00000 -0.00725 -0.00722 -1.47789 D23 1.74286 -0.00014 0.00000 -0.00464 -0.00462 1.73824 D24 -0.28416 0.00134 0.00000 0.02346 0.02348 -0.26068 D25 2.92938 0.00066 0.00000 0.02607 0.02608 2.95545 D26 2.81686 0.00041 0.00000 0.01819 0.01818 2.83503 D27 -0.25279 -0.00028 0.00000 0.02079 0.02077 -0.23202 D28 1.10557 0.00209 0.00000 0.01201 0.01201 1.11757 D29 -2.06424 0.00250 0.00000 0.01931 0.01929 -2.04496 D30 -0.09158 -0.00059 0.00000 -0.02106 -0.02108 -0.11266 D31 3.02180 -0.00017 0.00000 -0.01376 -0.01380 3.00800 D32 3.09268 0.00040 0.00000 -0.01544 -0.01542 3.07727 D33 -0.07713 0.00081 0.00000 -0.00814 -0.00814 -0.08526 D34 0.09142 -0.00103 0.00000 0.01077 0.01076 0.10218 D35 -3.01726 -0.00081 0.00000 0.00926 0.00924 -3.00803 D36 -3.12552 -0.00031 0.00000 0.00800 0.00802 -3.11750 D37 0.04899 -0.00010 0.00000 0.00650 0.00649 0.05548 D38 0.42467 0.00013 0.00000 -0.04214 -0.04219 0.38249 D39 2.53575 0.00066 0.00000 -0.04544 -0.04551 2.49024 D40 -1.70740 0.00060 0.00000 -0.04946 -0.04946 -1.75686 D41 -2.74810 -0.00007 0.00000 -0.04070 -0.04073 -2.78882 D42 -0.63702 0.00046 0.00000 -0.04401 -0.04405 -0.68107 D43 1.40301 0.00040 0.00000 -0.04802 -0.04800 1.35501 D44 -0.73672 0.00044 0.00000 0.04203 0.04203 -0.69469 D45 1.33077 0.00077 0.00000 0.04288 0.04285 1.37361 D46 -2.90807 0.00055 0.00000 0.03879 0.03880 -2.86927 D47 -2.86248 0.00006 0.00000 0.04585 0.04588 -2.81660 D48 -0.79499 0.00039 0.00000 0.04670 0.04670 -0.74830 D49 1.24935 0.00017 0.00000 0.04262 0.04265 1.29200 D50 1.37658 0.00004 0.00000 0.04861 0.04859 1.42517 D51 -2.83912 0.00037 0.00000 0.04946 0.04940 -2.78971 D52 -0.79477 0.00015 0.00000 0.04537 0.04536 -0.74941 D53 0.60223 -0.00025 0.00000 -0.01129 -0.01136 0.59087 D54 -2.51256 -0.00065 0.00000 -0.01823 -0.01828 -2.53084 D55 -1.47009 -0.00081 0.00000 -0.01272 -0.01273 -1.48281 D56 1.69831 -0.00122 0.00000 -0.01966 -0.01965 1.67866 D57 2.76668 -0.00073 0.00000 -0.00813 -0.00819 2.75849 D58 -0.34811 -0.00113 0.00000 -0.01508 -0.01511 -0.36322 Item Value Threshold Converged? Maximum Force 0.005382 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.086783 0.001800 NO RMS Displacement 0.023782 0.001200 NO Predicted change in Energy=-1.198260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060039 -0.890724 6.708974 2 6 0 -0.395534 -0.971253 6.370204 3 6 0 -1.020944 0.059489 6.975502 4 6 0 0.011156 0.865426 7.700469 5 8 0 1.258509 0.230674 7.542253 6 1 0 -0.795355 -1.750131 5.720682 7 1 0 -2.080029 0.297809 7.025556 8 8 0 -0.006530 1.904019 8.334752 9 8 0 2.043052 -1.554158 6.437226 10 6 0 -2.839404 1.623570 3.732537 11 6 0 -1.514838 1.080055 3.498065 12 6 0 -0.424507 1.809314 3.791944 13 6 0 -0.526636 3.124731 4.476644 14 6 0 -1.830454 3.277559 5.244437 15 6 0 -2.990563 2.710309 4.508105 16 1 0 -3.682840 1.140262 3.220081 17 1 0 -1.447588 0.096274 3.011940 18 1 0 0.587712 1.480779 3.514190 19 1 0 0.325980 3.246319 5.197457 20 1 0 -1.733439 2.710236 6.215837 21 1 0 -3.953941 3.227785 4.614064 22 1 0 -2.005318 4.352162 5.505212 23 1 0 -0.424441 3.937790 3.707177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496645 0.000000 3 C 2.303136 1.349056 0.000000 4 C 2.273165 2.303995 1.496777 0.000000 5 O 1.411126 2.356733 2.355084 1.408486 0.000000 6 H 2.271076 1.090131 2.213637 3.378039 3.385272 7 H 3.372367 2.208512 1.086721 2.269526 3.378952 8 O 3.404602 3.503993 2.505771 1.217089 2.242424 9 O 1.216679 2.508182 3.504522 3.402760 2.241031 10 C 5.512396 4.434286 4.033604 4.944184 5.766019 11 C 4.563322 3.702687 3.657603 4.476039 4.976782 12 C 4.243012 3.792073 3.681395 4.044415 4.403347 13 C 4.860526 4.514404 3.985516 3.973252 4.578238 14 C 5.279622 4.623716 3.742709 3.904101 4.909700 15 C 5.849670 4.873959 4.122413 4.754481 5.780073 16 H 6.228337 5.018780 4.728313 5.813348 6.627628 17 H 4.574978 3.677549 3.986628 4.970094 5.278708 18 H 4.006715 3.890508 4.072901 4.270364 4.270600 19 H 4.465272 4.436647 3.889927 3.468838 3.932148 20 H 4.584061 3.920099 2.848017 2.941270 4.106015 21 H 6.818413 5.777387 4.921073 5.552353 6.687795 22 H 6.191390 5.628353 4.643036 4.587227 5.638152 23 H 5.876139 5.584913 5.106759 5.057227 5.593106 6 7 8 9 10 6 H 0.000000 7 H 2.747206 0.000000 8 O 4.561625 2.931433 0.000000 9 O 2.934006 4.558038 4.445266 0.000000 10 C 4.417320 3.630188 5.411488 6.422747 0.000000 11 C 3.669828 3.657122 5.132977 5.313787 1.450813 12 C 4.065367 3.934672 4.562979 4.939566 2.422757 13 C 5.038265 4.111139 4.079908 5.686755 2.855883 14 C 5.155183 3.480457 3.842311 6.306528 2.457539 15 C 5.117109 3.603718 4.919123 6.873461 1.343635 16 H 4.790089 4.214305 6.344954 7.098998 1.098901 17 H 3.342440 4.068134 5.803182 5.161500 2.188389 18 H 4.149731 4.565737 4.875457 4.457915 3.437032 19 H 5.147394 4.221911 3.428549 5.246899 3.846941 20 H 4.584763 2.568184 2.849912 5.700523 2.927589 21 H 5.998410 4.232209 5.583720 7.883833 2.143079 22 H 6.224823 4.330681 4.242033 7.220981 3.359061 23 H 6.045182 5.196351 5.072014 6.610839 3.344892 11 12 13 14 15 11 C 0.000000 12 C 1.344248 0.000000 13 C 2.472824 1.486461 0.000000 14 C 2.824615 2.498433 1.520790 0.000000 15 C 2.419849 2.812351 2.498734 1.486543 0.000000 16 H 2.186580 3.375114 3.934297 3.478130 2.145531 17 H 1.099393 2.142336 3.487844 3.905279 3.384148 18 H 2.140458 1.099851 2.206959 3.474148 3.911990 19 H 3.311985 2.145619 1.123081 2.157172 3.429573 20 H 3.176721 2.898313 2.157075 1.129108 2.120544 21 H 3.436193 3.891638 3.431607 2.215637 1.098684 22 H 3.869870 3.449685 2.179688 1.119532 2.158845 23 H 3.065835 2.130163 1.124094 2.185394 2.955195 16 17 18 19 20 16 H 0.000000 17 H 2.475800 0.000000 18 H 4.294191 2.512281 0.000000 19 H 4.941268 4.224312 2.453369 0.000000 20 H 3.903785 4.144812 3.768050 2.359171 0.000000 21 H 2.524765 4.319140 4.988825 4.319539 2.786425 22 H 4.283948 4.963875 4.351185 2.598567 1.809648 23 H 4.322105 4.035769 2.664320 1.806156 3.084435 21 22 23 21 H 0.000000 22 H 2.419815 0.000000 23 H 3.712671 2.429775 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581497 -0.753879 0.056071 2 6 0 -1.575938 -0.965336 -1.032085 3 6 0 -0.973481 0.216638 -1.276901 4 6 0 -1.541877 1.229807 -0.333103 5 8 0 -2.543568 0.604898 0.434968 6 1 0 -1.407438 -1.944450 -1.480781 7 1 0 -0.244718 0.481315 -2.038356 8 8 0 -1.308948 2.400359 -0.094652 9 8 0 -3.378520 -1.464759 0.638918 10 6 0 2.853922 -0.977146 -0.834369 11 6 0 1.902570 -1.600606 0.066234 12 6 0 1.505319 -0.958268 1.178259 13 6 0 1.915684 0.442539 1.459160 14 6 0 2.325557 1.188993 0.199155 15 6 0 3.111046 0.337725 -0.732596 16 1 0 3.371606 -1.627506 -1.553131 17 1 0 1.586051 -2.628711 -0.160662 18 1 0 0.884410 -1.447757 1.942812 19 1 0 1.067317 0.998784 1.941006 20 1 0 1.386257 1.507374 -0.340507 21 1 0 3.909498 0.827007 -1.307212 22 1 0 2.886890 2.120832 0.463605 23 1 0 2.760596 0.426321 2.200409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2901670 0.4902809 0.4304368 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 434.9919394512 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003773 -0.000174 0.000408 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.919279478296E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9980 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 0.000203595 0.000288219 0.000179192 2 6 0.000771410 0.000753088 -0.000591178 3 6 0.001410310 -0.004162995 0.003824164 4 6 -0.000291478 0.000397927 -0.000361203 5 8 0.000321516 0.000226152 -0.001181198 6 1 0.000147551 -0.000996416 0.000865098 7 1 -0.002449552 0.003120577 -0.002047628 8 8 -0.000058756 -0.000550218 0.000738808 9 8 -0.000139104 0.000035394 -0.000016895 10 6 -0.000874744 -0.000883246 0.001132222 11 6 0.000675943 0.000688157 -0.004378101 12 6 0.000389593 -0.000348759 0.001176017 13 6 0.000662949 -0.000027021 0.000425938 14 6 -0.000212542 -0.001156775 -0.000249104 15 6 0.000428633 0.002759103 -0.001608238 16 1 -0.000322825 0.000252253 -0.000312202 17 1 0.000157347 0.000084320 -0.000455924 18 1 0.000139095 -0.000413107 0.001019724 19 1 0.000576499 0.000051357 -0.000493273 20 1 -0.000600088 0.001306397 0.000732910 21 1 -0.000672611 -0.001939302 0.002835496 22 1 0.000420961 0.000389558 -0.001245031 23 1 -0.000683703 0.000125334 0.000010407 ------------------------------------------------------------------- Cartesian Forces: Max 0.004378101 RMS 0.001300318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005401046 RMS 0.000863782 Search for a saddle point. Step number 33 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19802 0.00250 0.00298 0.01359 0.01897 Eigenvalues --- 0.02182 0.02654 0.02882 0.03304 0.03485 Eigenvalues --- 0.04080 0.04190 0.04628 0.04751 0.05183 Eigenvalues --- 0.05765 0.06449 0.07176 0.07818 0.07885 Eigenvalues --- 0.08590 0.09023 0.10060 0.11267 0.12065 Eigenvalues --- 0.12672 0.13828 0.14370 0.15215 0.15886 Eigenvalues --- 0.18048 0.18436 0.20777 0.22604 0.24728 Eigenvalues --- 0.25649 0.29301 0.31475 0.31762 0.32605 Eigenvalues --- 0.32781 0.33020 0.35592 0.36128 0.36288 Eigenvalues --- 0.36671 0.37484 0.38424 0.38862 0.41345 Eigenvalues --- 0.41702 0.43465 0.45824 0.49127 0.57522 Eigenvalues --- 0.66797 0.73844 0.77818 0.85049 1.18575 Eigenvalues --- 1.20108 2.20555 8.70208 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 -0.54313 -0.50932 -0.41540 0.20047 0.18178 A16 A15 D22 A14 D23 1 -0.17617 0.17507 0.13351 -0.12581 0.11200 RFO step: Lambda0=2.802092087D-06 Lambda=-3.56187665D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03924095 RMS(Int)= 0.00053891 Iteration 2 RMS(Cart)= 0.00147893 RMS(Int)= 0.00009971 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00009971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82825 -0.00005 0.00000 0.00023 0.00023 2.82848 R2 2.66664 -0.00056 0.00000 -0.00041 -0.00042 2.66622 R3 2.29919 -0.00013 0.00000 -0.00003 -0.00003 2.29916 R4 2.54935 0.00065 0.00000 -0.00058 -0.00057 2.54878 R5 2.06005 0.00014 0.00000 0.00022 0.00022 2.06027 R6 2.82850 0.00007 0.00000 0.00023 0.00023 2.82873 R7 2.05360 0.00302 0.00000 -0.00168 -0.00168 2.05192 R8 2.66165 0.00015 0.00000 0.00043 0.00043 2.66208 R9 2.29996 -0.00008 0.00000 -0.00004 -0.00004 2.29992 R10 6.86006 0.00158 0.00000 0.12552 0.12552 6.98558 R11 2.74164 0.00156 0.00000 -0.00019 -0.00008 2.74156 R12 2.53910 0.00120 0.00000 -0.00054 -0.00044 2.53866 R13 2.07662 0.00028 0.00000 -0.00004 -0.00004 2.07658 R14 2.54026 0.00071 0.00000 -0.00102 -0.00100 2.53926 R15 2.07755 0.00014 0.00000 0.00039 0.00039 2.07794 R16 2.80900 0.00031 0.00000 -0.00225 -0.00234 2.80666 R17 2.07842 -0.00001 0.00000 0.00057 0.00057 2.07898 R18 2.87388 0.00047 0.00000 -0.00002 -0.00012 2.87375 R19 2.12231 0.00013 0.00000 0.00081 0.00081 2.12313 R20 2.12423 0.00002 0.00000 -0.00001 -0.00001 2.12422 R21 2.80916 -0.00015 0.00000 -0.00060 -0.00061 2.80855 R22 2.13371 -0.00008 0.00000 0.00018 0.00018 2.13389 R23 2.11561 0.00002 0.00000 0.00068 0.00068 2.11629 R24 2.07621 -0.00005 0.00000 0.00021 0.00021 2.07642 A1 1.88937 0.00008 0.00000 0.00013 0.00013 1.88949 A2 2.35446 -0.00011 0.00000 -0.00048 -0.00048 2.35398 A3 2.03934 0.00004 0.00000 0.00035 0.00036 2.03969 A4 1.88409 0.00017 0.00000 0.00009 0.00010 1.88419 A5 2.12941 -0.00055 0.00000 -0.00133 -0.00134 2.12807 A6 2.26947 0.00038 0.00000 0.00134 0.00133 2.27080 A7 1.88499 -0.00050 0.00000 -0.00010 -0.00012 1.88487 A8 2.26533 0.00157 0.00000 0.00017 0.00012 2.26544 A9 2.13131 -0.00104 0.00000 -0.00091 -0.00096 2.13035 A10 1.88978 0.00023 0.00000 -0.00001 0.00000 1.88977 A11 2.34883 0.00000 0.00000 0.00025 0.00025 2.34908 A12 2.04427 -0.00024 0.00000 -0.00022 -0.00023 2.04404 A13 1.87539 0.00005 0.00000 -0.00037 -0.00038 1.87501 A14 1.81540 0.00540 0.00000 -0.05249 -0.05249 1.76291 A15 1.38860 0.00258 0.00000 0.02901 0.02921 1.41781 A16 1.36465 -0.00086 0.00000 0.02194 0.02213 1.38678 A17 2.00750 -0.00092 0.00000 -0.05192 -0.05205 1.95545 A18 2.09324 0.00019 0.00000 0.00154 0.00123 2.09447 A19 2.04947 -0.00001 0.00000 -0.00047 -0.00025 2.04923 A20 2.13951 -0.00022 0.00000 -0.00114 -0.00105 2.13846 A21 2.09666 -0.00037 0.00000 0.00240 0.00237 2.09903 A22 2.05166 0.00038 0.00000 -0.00027 -0.00025 2.05140 A23 2.13235 0.00003 0.00000 -0.00227 -0.00226 2.13010 A24 2.12357 0.00005 0.00000 0.00487 0.00464 2.12821 A25 2.12848 0.00010 0.00000 -0.00212 -0.00201 2.12648 A26 2.03074 -0.00015 0.00000 -0.00275 -0.00264 2.02810 A27 1.96101 0.00041 0.00000 0.00839 0.00799 1.96900 A28 1.91695 -0.00013 0.00000 -0.00538 -0.00524 1.91171 A29 1.89496 -0.00019 0.00000 0.00039 0.00048 1.89544 A30 1.89226 0.00027 0.00000 -0.00375 -0.00361 1.88865 A31 1.92927 -0.00044 0.00000 0.00125 0.00132 1.93059 A32 1.86713 0.00006 0.00000 -0.00143 -0.00149 1.86564 A33 1.96129 0.00024 0.00000 0.00946 0.00916 1.97045 A34 1.88619 0.00035 0.00000 0.00011 0.00016 1.88635 A35 1.92620 -0.00048 0.00000 -0.00278 -0.00268 1.92352 A36 1.87703 0.00002 0.00000 -0.00300 -0.00293 1.87410 A37 1.93881 -0.00004 0.00000 -0.00320 -0.00310 1.93571 A38 1.87058 -0.00008 0.00000 -0.00098 -0.00102 1.86955 A39 2.10221 -0.00012 0.00000 0.00339 0.00331 2.10552 A40 2.13561 0.00024 0.00000 0.00075 0.00077 2.13638 A41 2.04519 -0.00011 0.00000 -0.00399 -0.00397 2.04123 D1 0.00269 0.00013 0.00000 0.00645 0.00645 0.00914 D2 3.12410 0.00027 0.00000 0.01145 0.01144 3.13555 D3 3.13655 0.00005 0.00000 0.00684 0.00684 -3.13980 D4 -0.02522 0.00020 0.00000 0.01184 0.01184 -0.01339 D5 -0.03018 0.00023 0.00000 -0.00787 -0.00787 -0.03805 D6 3.11755 0.00029 0.00000 -0.00817 -0.00818 3.10938 D7 0.02440 -0.00042 0.00000 -0.00237 -0.00236 0.02204 D8 -3.05710 -0.00082 0.00000 0.01399 0.01399 -3.04311 D9 -3.09484 -0.00056 0.00000 -0.00786 -0.00786 -3.10270 D10 0.10684 -0.00097 0.00000 0.00850 0.00850 0.11533 D11 -0.04389 0.00057 0.00000 -0.00247 -0.00247 -0.04636 D12 3.06904 0.00038 0.00000 -0.00139 -0.00139 3.06765 D13 3.04320 0.00105 0.00000 -0.01726 -0.01725 3.02595 D14 -0.12705 0.00086 0.00000 -0.01618 -0.01618 -0.14323 D15 -1.31863 -0.00072 0.00000 -0.05155 -0.05155 -1.37018 D16 1.89044 -0.00121 0.00000 -0.03321 -0.03321 1.85722 D17 0.04468 -0.00047 0.00000 0.00646 0.00646 0.05115 D18 -3.07397 -0.00032 0.00000 0.00559 0.00559 -3.06838 D19 0.19825 -0.00078 0.00000 0.00984 0.01038 0.20863 D20 -1.96320 -0.00033 0.00000 0.02700 0.02659 -1.93661 D21 2.21450 0.00030 0.00000 0.02080 0.02067 2.23517 D22 -1.47789 0.00049 0.00000 -0.02153 -0.02145 -1.49934 D23 1.73824 -0.00008 0.00000 -0.01940 -0.01933 1.71891 D24 -0.26068 0.00112 0.00000 0.02448 0.02448 -0.23620 D25 2.95545 0.00055 0.00000 0.02660 0.02659 2.98204 D26 2.83503 0.00027 0.00000 0.02290 0.02288 2.85791 D27 -0.23202 -0.00030 0.00000 0.02503 0.02499 -0.20703 D28 1.11757 0.00216 0.00000 0.03622 0.03620 1.15378 D29 -2.04496 0.00246 0.00000 0.04511 0.04508 -1.99988 D30 -0.11266 -0.00035 0.00000 -0.01383 -0.01382 -0.12647 D31 3.00800 -0.00005 0.00000 -0.00494 -0.00494 3.00306 D32 3.07727 0.00054 0.00000 -0.01219 -0.01216 3.06511 D33 -0.08526 0.00084 0.00000 -0.00330 -0.00328 -0.08854 D34 0.10218 -0.00107 0.00000 0.00513 0.00513 0.10731 D35 -3.00803 -0.00078 0.00000 0.00533 0.00532 -3.00271 D36 -3.11750 -0.00046 0.00000 0.00301 0.00302 -3.11447 D37 0.05548 -0.00017 0.00000 0.00321 0.00321 0.05869 D38 0.38249 0.00031 0.00000 -0.04032 -0.04035 0.34214 D39 2.49024 0.00083 0.00000 -0.04323 -0.04329 2.44695 D40 -1.75686 0.00072 0.00000 -0.04772 -0.04771 -1.80457 D41 -2.78882 0.00004 0.00000 -0.04051 -0.04052 -2.82934 D42 -0.68107 0.00056 0.00000 -0.04342 -0.04346 -0.72453 D43 1.35501 0.00045 0.00000 -0.04791 -0.04788 1.30713 D44 -0.69469 0.00018 0.00000 0.04720 0.04723 -0.64746 D45 1.37361 0.00058 0.00000 0.04920 0.04919 1.42280 D46 -2.86927 0.00042 0.00000 0.04655 0.04658 -2.82270 D47 -2.81660 -0.00010 0.00000 0.05115 0.05119 -2.76541 D48 -0.74830 0.00029 0.00000 0.05315 0.05315 -0.69515 D49 1.29200 0.00013 0.00000 0.05049 0.05054 1.34254 D50 1.42517 -0.00009 0.00000 0.05439 0.05437 1.47954 D51 -2.78971 0.00031 0.00000 0.05638 0.05633 -2.73338 D52 -0.74941 0.00015 0.00000 0.05373 0.05372 -0.69569 D53 0.59087 -0.00036 0.00000 -0.02218 -0.02223 0.56864 D54 -2.53084 -0.00065 0.00000 -0.03067 -0.03069 -2.56153 D55 -1.48281 -0.00095 0.00000 -0.02594 -0.02593 -1.50874 D56 1.67866 -0.00124 0.00000 -0.03443 -0.03439 1.64427 D57 2.75849 -0.00085 0.00000 -0.02122 -0.02127 2.73721 D58 -0.36322 -0.00114 0.00000 -0.02970 -0.02973 -0.39296 Item Value Threshold Converged? Maximum Force 0.005401 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.153881 0.001800 NO RMS Displacement 0.039615 0.001200 NO Predicted change in Energy=-1.895454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054051 -0.886629 6.696512 2 6 0 -0.407815 -1.010954 6.400198 3 6 0 -1.043633 0.011790 7.007543 4 6 0 -0.014043 0.854087 7.693974 5 8 0 1.244502 0.247270 7.514226 6 1 0 -0.803672 -1.813356 5.777234 7 1 0 -2.106518 0.216379 7.093847 8 8 0 -0.041505 1.901426 8.313310 9 8 0 2.046984 -1.524948 6.401731 10 6 0 -2.829733 1.615864 3.749700 11 6 0 -1.501709 1.093595 3.488324 12 6 0 -0.415710 1.833892 3.767882 13 6 0 -0.514052 3.139416 4.469182 14 6 0 -1.822381 3.304910 5.226476 15 6 0 -2.982802 2.710862 4.512769 16 1 0 -3.676615 1.110116 3.265401 17 1 0 -1.428856 0.115292 2.991602 18 1 0 0.594162 1.520579 3.464031 19 1 0 0.331115 3.236193 5.203078 20 1 0 -1.724791 2.769413 6.215829 21 1 0 -3.952133 3.214205 4.632723 22 1 0 -2.003830 4.386427 5.453541 23 1 0 -0.386930 3.962466 3.714191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496767 0.000000 3 C 2.303080 1.348754 0.000000 4 C 2.272850 2.303756 1.496900 0.000000 5 O 1.410905 2.356764 2.355365 1.408713 0.000000 6 H 2.270469 1.090246 2.214136 3.378263 3.385017 7 H 3.371008 2.207507 1.085831 2.268320 3.377426 8 O 3.404045 3.503732 2.505996 1.217066 2.242450 9 O 1.216661 2.508033 3.504353 3.402578 2.241066 10 C 5.479959 4.448708 4.046819 4.905682 5.713502 11 C 4.554741 3.755628 3.710126 4.467439 4.946295 12 C 4.258909 3.875861 3.769581 4.066393 4.394174 13 C 4.860966 4.578830 4.062731 3.983971 4.552947 14 C 5.291868 4.690980 3.824040 3.919843 4.897830 15 C 5.831540 4.903555 4.155630 4.730878 5.740047 16 H 6.175655 5.001094 4.705586 5.752586 6.558538 17 H 4.571108 3.732222 4.035702 4.965865 5.255320 18 H 4.056486 4.004209 4.185127 4.325106 4.295153 19 H 4.444170 4.474078 3.942436 3.463831 3.887074 20 H 4.617322 4.007442 2.948774 2.963114 4.106549 21 H 6.792491 5.791211 4.935038 5.518149 6.641595 22 H 6.220991 5.707464 4.740712 4.632086 5.650727 23 H 5.872340 5.652430 5.185100 5.063569 5.559183 6 7 8 9 10 6 H 0.000000 7 H 2.747854 0.000000 8 O 4.562037 2.930998 0.000000 9 O 2.932475 4.556624 4.444767 0.000000 10 C 4.469381 3.696610 5.355586 6.378114 0.000000 11 C 3.765199 3.759667 5.105416 5.285634 1.450769 12 C 4.182155 4.066598 4.561305 4.927862 2.423917 13 C 5.130773 4.238981 4.066109 5.661268 2.863781 14 C 5.247642 3.620336 3.830122 6.299265 2.459370 15 C 5.178419 3.694900 4.873451 6.841711 1.343400 16 H 4.807265 4.233317 6.270692 7.038445 1.098879 17 H 3.445328 4.159070 5.782351 5.138174 2.188352 18 H 4.291848 4.708521 4.905570 4.473925 3.437112 19 H 5.207239 4.316983 3.404995 5.200908 3.837803 20 H 4.694954 2.726648 2.826001 5.718600 2.938259 21 H 6.041447 4.295392 5.528392 7.847188 2.143410 22 H 6.323169 4.482237 4.266642 7.228590 3.355772 23 H 6.147351 5.330311 5.051643 6.577121 3.387489 11 12 13 14 15 11 C 0.000000 12 C 1.343721 0.000000 13 C 2.474456 1.485223 0.000000 14 C 2.830886 2.504019 1.520725 0.000000 15 C 2.420470 2.813164 2.506049 1.486219 0.000000 16 H 2.186363 3.377845 3.945751 3.478666 2.144689 17 H 1.099598 2.140715 3.487898 3.914483 3.386100 18 H 2.139060 1.100151 2.204337 3.482776 3.912965 19 H 3.300053 2.141024 1.123511 2.154719 3.425572 20 H 3.208958 2.929392 2.157213 1.129204 2.118120 21 H 3.436744 3.893520 3.442780 2.212829 1.098793 22 H 3.867421 3.446594 2.177943 1.119894 2.156608 23 H 3.086125 2.129445 1.124091 2.186299 2.990449 16 17 18 19 20 16 H 0.000000 17 H 2.473269 0.000000 18 H 4.295051 2.508110 0.000000 19 H 4.933223 4.210480 2.456992 0.000000 20 H 3.907417 4.186594 3.809136 2.338867 0.000000 21 H 2.524415 4.320123 4.990291 4.321111 2.768594 22 H 4.280231 4.963298 4.349805 2.614907 1.809332 23 H 4.377137 4.050739 2.643470 1.805504 3.077570 21 22 23 21 H 0.000000 22 H 2.417381 0.000000 23 H 3.756895 2.412353 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579211 -0.742529 0.069390 2 6 0 -1.629296 -0.945721 -1.069331 3 6 0 -1.021445 0.232127 -1.318985 4 6 0 -1.531971 1.234470 -0.331371 5 8 0 -2.509472 0.609267 0.467431 6 1 0 -1.501198 -1.917348 -1.547000 7 1 0 -0.335056 0.505126 -2.114831 8 8 0 -1.270935 2.396485 -0.080711 9 8 0 -3.354010 -1.455805 0.678642 10 6 0 2.814800 -0.975122 -0.868960 11 6 0 1.892419 -1.608535 0.054475 12 6 0 1.524701 -0.978818 1.183113 13 6 0 1.928103 0.421795 1.468482 14 6 0 2.348608 1.180479 0.219410 15 6 0 3.093567 0.333487 -0.748313 16 1 0 3.295948 -1.614735 -1.621906 17 1 0 1.574036 -2.636776 -0.170179 18 1 0 0.931947 -1.481791 1.961569 19 1 0 1.069358 0.971267 1.940619 20 1 0 1.414689 1.544757 -0.300397 21 1 0 3.877743 0.825516 -1.340193 22 1 0 2.944708 2.086298 0.499264 23 1 0 2.761502 0.408308 2.222700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2733881 0.4902712 0.4329951 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 434.6075536249 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003676 -0.003754 0.002648 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.921983338787E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9980 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 0.000190024 0.000251462 0.000042704 2 6 0.000912963 0.000381869 -0.000881840 3 6 0.001977424 -0.004386628 0.004674964 4 6 -0.000212996 0.000433368 -0.000470966 5 8 0.000165096 0.000482540 -0.001372072 6 1 0.000169176 -0.000756263 0.000747022 7 1 -0.003168215 0.003454712 -0.002434146 8 8 -0.000056121 -0.000509749 0.000739038 9 8 -0.000085558 -0.000039625 0.000058644 10 6 -0.000434184 -0.000873770 0.000806244 11 6 -0.000063580 0.000365883 -0.004176047 12 6 0.000612677 -0.000476745 0.001111368 13 6 0.000529367 0.000250181 0.000579027 14 6 -0.000298489 -0.001109932 -0.000201888 15 6 0.000802358 0.002617098 -0.001100356 16 1 -0.000329369 0.000330049 -0.000517659 17 1 0.000025350 0.000115483 -0.000402839 18 1 0.000197944 -0.000508016 0.001181183 19 1 0.000751110 0.000262051 -0.000494015 20 1 -0.000578731 0.001277475 0.000636282 21 1 -0.000673131 -0.001980654 0.002671470 22 1 0.000436605 0.000329764 -0.001132447 23 1 -0.000869721 0.000089447 -0.000063670 ------------------------------------------------------------------- Cartesian Forces: Max 0.004674964 RMS 0.001375606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004419928 RMS 0.000807114 Search for a saddle point. Step number 34 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19812 0.00191 0.00254 0.01360 0.01896 Eigenvalues --- 0.02183 0.02651 0.02881 0.03300 0.03483 Eigenvalues --- 0.04080 0.04188 0.04629 0.04751 0.05180 Eigenvalues --- 0.05750 0.06445 0.07171 0.07827 0.07890 Eigenvalues --- 0.08592 0.09035 0.10061 0.11244 0.12067 Eigenvalues --- 0.12662 0.13828 0.14389 0.15174 0.15875 Eigenvalues --- 0.18045 0.18449 0.20941 0.22711 0.24782 Eigenvalues --- 0.25647 0.29303 0.31476 0.31793 0.32616 Eigenvalues --- 0.32804 0.33025 0.35618 0.36144 0.36306 Eigenvalues --- 0.36700 0.37494 0.38436 0.38981 0.41381 Eigenvalues --- 0.41710 0.43501 0.45861 0.49129 0.57418 Eigenvalues --- 0.66963 0.73931 0.77833 0.85080 1.18575 Eigenvalues --- 1.20108 2.21249 8.71066 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 0.54122 0.50638 0.42059 -0.19921 -0.17842 A15 A16 D22 A14 D23 1 -0.17508 0.17457 -0.13411 0.12952 -0.11192 RFO step: Lambda0=1.035132357D-06 Lambda=-4.32366910D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05137706 RMS(Int)= 0.00650252 Iteration 2 RMS(Cart)= 0.01399432 RMS(Int)= 0.00008194 Iteration 3 RMS(Cart)= 0.00003812 RMS(Int)= 0.00008151 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82848 -0.00005 0.00000 0.00017 0.00017 2.82865 R2 2.66622 -0.00042 0.00000 -0.00012 -0.00014 2.66608 R3 2.29916 -0.00006 0.00000 -0.00003 -0.00003 2.29913 R4 2.54878 0.00100 0.00000 0.00023 0.00024 2.54902 R5 2.06027 0.00007 0.00000 0.00007 0.00007 2.06034 R6 2.82873 0.00002 0.00000 0.00001 0.00002 2.82875 R7 2.05192 0.00349 0.00000 0.00066 0.00066 2.05258 R8 2.66208 0.00006 0.00000 0.00041 0.00040 2.66248 R9 2.29992 -0.00006 0.00000 -0.00005 -0.00005 2.29987 R10 6.98558 0.00124 0.00000 0.27342 0.27342 7.25900 R11 2.74156 0.00104 0.00000 -0.00096 -0.00088 2.74068 R12 2.53866 0.00123 0.00000 -0.00055 -0.00050 2.53816 R13 2.07658 0.00033 0.00000 -0.00017 -0.00017 2.07641 R14 2.53926 0.00107 0.00000 0.00018 0.00020 2.53946 R15 2.07794 0.00008 0.00000 0.00030 0.00030 2.07824 R16 2.80666 0.00073 0.00000 -0.00070 -0.00075 2.80591 R17 2.07898 0.00000 0.00000 0.00030 0.00030 2.07928 R18 2.87375 0.00036 0.00000 -0.00043 -0.00051 2.87325 R19 2.12313 0.00026 0.00000 0.00005 0.00005 2.12318 R20 2.12422 0.00001 0.00000 0.00019 0.00019 2.12441 R21 2.80855 -0.00029 0.00000 -0.00125 -0.00127 2.80728 R22 2.13389 -0.00010 0.00000 -0.00038 -0.00038 2.13350 R23 2.11629 0.00002 0.00000 0.00101 0.00101 2.11730 R24 2.07642 -0.00002 0.00000 0.00050 0.00050 2.07692 A1 1.88949 0.00002 0.00000 0.00023 0.00021 1.88971 A2 2.35398 -0.00006 0.00000 -0.00029 -0.00028 2.35370 A3 2.03969 0.00004 0.00000 0.00004 0.00005 2.03975 A4 1.88419 0.00011 0.00000 -0.00016 -0.00015 1.88404 A5 2.12807 -0.00042 0.00000 -0.00086 -0.00087 2.12720 A6 2.27080 0.00031 0.00000 0.00110 0.00108 2.27189 A7 1.88487 -0.00048 0.00000 -0.00024 -0.00029 1.88458 A8 2.26544 0.00152 0.00000 0.00188 0.00178 2.26723 A9 2.13035 -0.00099 0.00000 -0.00315 -0.00324 2.12711 A10 1.88977 0.00021 0.00000 0.00008 0.00008 1.88985 A11 2.34908 -0.00002 0.00000 -0.00005 -0.00005 2.34903 A12 2.04404 -0.00020 0.00000 -0.00005 -0.00005 2.04399 A13 1.87501 0.00017 0.00000 -0.00062 -0.00066 1.87435 A14 1.76291 0.00442 0.00000 -0.08273 -0.08273 1.68018 A15 1.41781 0.00216 0.00000 0.02971 0.02989 1.44769 A16 1.38678 -0.00090 0.00000 0.01982 0.01998 1.40676 A17 1.95545 -0.00062 0.00000 -0.05467 -0.05478 1.90067 A18 2.09447 0.00015 0.00000 0.00084 0.00059 2.09506 A19 2.04923 -0.00001 0.00000 -0.00054 -0.00033 2.04890 A20 2.13846 -0.00017 0.00000 -0.00013 -0.00010 2.13836 A21 2.09903 -0.00047 0.00000 0.00191 0.00195 2.10098 A22 2.05140 0.00030 0.00000 -0.00139 -0.00141 2.05000 A23 2.13010 0.00020 0.00000 -0.00037 -0.00039 2.12970 A24 2.12821 0.00006 0.00000 0.00266 0.00256 2.13078 A25 2.12648 0.00010 0.00000 -0.00118 -0.00114 2.12534 A26 2.02810 -0.00016 0.00000 -0.00149 -0.00144 2.02665 A27 1.96900 0.00029 0.00000 0.00555 0.00533 1.97433 A28 1.91171 -0.00004 0.00000 -0.00293 -0.00287 1.90884 A29 1.89544 -0.00016 0.00000 -0.00006 0.00001 1.89545 A30 1.88865 0.00028 0.00000 -0.00011 -0.00004 1.88861 A31 1.93059 -0.00041 0.00000 -0.00086 -0.00081 1.92978 A32 1.86564 0.00003 0.00000 -0.00203 -0.00206 1.86357 A33 1.97045 0.00010 0.00000 0.00730 0.00712 1.97757 A34 1.88635 0.00034 0.00000 0.00138 0.00140 1.88776 A35 1.92352 -0.00041 0.00000 -0.00259 -0.00251 1.92101 A36 1.87410 0.00009 0.00000 0.00026 0.00029 1.87438 A37 1.93571 0.00000 0.00000 -0.00495 -0.00489 1.93082 A38 1.86955 -0.00011 0.00000 -0.00159 -0.00162 1.86794 A39 2.10552 0.00018 0.00000 0.00469 0.00466 2.11018 A40 2.13638 -0.00012 0.00000 -0.00180 -0.00180 2.13458 A41 2.04123 -0.00006 0.00000 -0.00280 -0.00280 2.03842 D1 0.00914 0.00002 0.00000 0.00653 0.00654 0.01567 D2 3.13555 0.00006 0.00000 0.01119 0.01120 -3.13644 D3 -3.13980 0.00004 0.00000 0.00480 0.00479 -3.13500 D4 -0.01339 0.00007 0.00000 0.00945 0.00945 -0.00393 D5 -0.03805 0.00031 0.00000 -0.01226 -0.01226 -0.05031 D6 3.10938 0.00030 0.00000 -0.01088 -0.01087 3.09850 D7 0.02204 -0.00033 0.00000 0.00166 0.00166 0.02370 D8 -3.04311 -0.00110 0.00000 0.02479 0.02482 -3.01829 D9 -3.10270 -0.00036 0.00000 -0.00348 -0.00350 -3.10620 D10 0.11533 -0.00113 0.00000 0.01964 0.01967 0.13500 D11 -0.04636 0.00054 0.00000 -0.00935 -0.00935 -0.05571 D12 3.06765 0.00022 0.00000 -0.01041 -0.01042 3.05723 D13 3.02595 0.00136 0.00000 -0.03006 -0.03002 2.99593 D14 -0.14323 0.00105 0.00000 -0.03112 -0.03109 -0.17432 D15 -1.37018 -0.00055 0.00000 -0.07656 -0.07656 -1.44674 D16 1.85722 -0.00145 0.00000 -0.05075 -0.05076 1.80646 D17 0.05115 -0.00049 0.00000 0.01325 0.01325 0.06440 D18 -3.06838 -0.00024 0.00000 0.01410 0.01411 -3.05427 D19 0.20863 -0.00050 0.00000 0.01004 0.01057 0.21920 D20 -1.93661 -0.00024 0.00000 0.02473 0.02437 -1.91224 D21 2.23517 0.00029 0.00000 0.01915 0.01898 2.25415 D22 -1.49934 0.00060 0.00000 -0.02685 -0.02678 -1.52611 D23 1.71891 0.00006 0.00000 -0.02901 -0.02894 1.68997 D24 -0.23620 0.00087 0.00000 0.01620 0.01619 -0.22002 D25 2.98204 0.00034 0.00000 0.01404 0.01402 2.99606 D26 2.85791 0.00022 0.00000 0.02004 0.02001 2.87792 D27 -0.20703 -0.00031 0.00000 0.01788 0.01784 -0.18919 D28 1.15378 0.00187 0.00000 0.05082 0.05080 1.20458 D29 -1.99988 0.00214 0.00000 0.05965 0.05962 -1.94026 D30 -0.12647 -0.00010 0.00000 0.00208 0.00209 -0.12438 D31 3.00306 0.00018 0.00000 0.01091 0.01091 3.01397 D32 3.06511 0.00058 0.00000 -0.00195 -0.00193 3.06318 D33 -0.08854 0.00086 0.00000 0.00688 0.00689 -0.08165 D34 0.10731 -0.00105 0.00000 -0.00532 -0.00531 0.10200 D35 -3.00271 -0.00073 0.00000 -0.00463 -0.00464 -3.00735 D36 -3.11447 -0.00049 0.00000 -0.00310 -0.00309 -3.11756 D37 0.05869 -0.00017 0.00000 -0.00241 -0.00241 0.05628 D38 0.34214 0.00046 0.00000 -0.02101 -0.02102 0.32111 D39 2.44695 0.00097 0.00000 -0.01953 -0.01956 2.42739 D40 -1.80457 0.00090 0.00000 -0.02361 -0.02360 -1.82817 D41 -2.82934 0.00017 0.00000 -0.02166 -0.02167 -2.85101 D42 -0.72453 0.00068 0.00000 -0.02019 -0.02021 -0.74474 D43 1.30713 0.00061 0.00000 -0.02427 -0.02424 1.28289 D44 -0.64746 0.00015 0.00000 0.03628 0.03629 -0.61117 D45 1.42280 0.00055 0.00000 0.04191 0.04190 1.46471 D46 -2.82270 0.00039 0.00000 0.03937 0.03939 -2.78331 D47 -2.76541 -0.00017 0.00000 0.03649 0.03651 -2.72890 D48 -0.69515 0.00023 0.00000 0.04212 0.04212 -0.65302 D49 1.34254 0.00006 0.00000 0.03958 0.03961 1.38215 D50 1.47954 -0.00014 0.00000 0.03949 0.03947 1.51901 D51 -2.73338 0.00025 0.00000 0.04512 0.04509 -2.68830 D52 -0.69569 0.00009 0.00000 0.04258 0.04257 -0.65312 D53 0.56864 -0.00039 0.00000 -0.02803 -0.02805 0.54059 D54 -2.56153 -0.00065 0.00000 -0.03640 -0.03640 -2.59793 D55 -1.50874 -0.00092 0.00000 -0.03424 -0.03423 -1.54297 D56 1.64427 -0.00118 0.00000 -0.04260 -0.04259 1.60169 D57 2.73721 -0.00085 0.00000 -0.02979 -0.02982 2.70739 D58 -0.39296 -0.00110 0.00000 -0.03815 -0.03818 -0.43113 Item Value Threshold Converged? Maximum Force 0.004420 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.235993 0.001800 NO RMS Displacement 0.056166 0.001200 NO Predicted change in Energy=-2.439673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045414 -0.892979 6.684299 2 6 0 -0.422071 -1.079369 6.455541 3 6 0 -1.069996 -0.066548 7.066992 4 6 0 -0.044455 0.831234 7.685861 5 8 0 1.226810 0.261942 7.474044 6 1 0 -0.812540 -1.913786 5.872445 7 1 0 -2.134465 0.091497 7.214327 8 8 0 -0.084290 1.896430 8.273192 9 8 0 2.048660 -1.498490 6.357067 10 6 0 -2.814055 1.619911 3.756341 11 6 0 -1.482996 1.119452 3.471380 12 6 0 -0.402203 1.871155 3.741010 13 6 0 -0.503232 3.172452 4.448910 14 6 0 -1.812650 3.341858 5.202907 15 6 0 -2.971756 2.716521 4.515679 16 1 0 -3.661382 1.094006 3.295044 17 1 0 -1.404753 0.145443 2.966756 18 1 0 0.607015 1.570163 3.422329 19 1 0 0.340286 3.262341 5.185614 20 1 0 -1.706575 2.841121 6.209214 21 1 0 -3.950272 3.196040 4.658828 22 1 0 -2.007312 4.428227 5.395958 23 1 0 -0.369094 3.999674 3.699568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496858 0.000000 3 C 2.303128 1.348882 0.000000 4 C 2.272411 2.303624 1.496912 0.000000 5 O 1.410831 2.356962 2.355613 1.408926 0.000000 6 H 2.270054 1.090284 2.214839 3.378397 3.384946 7 H 3.370721 2.208841 1.086178 2.266649 3.375600 8 O 3.403177 3.503331 2.505957 1.217040 2.242581 9 O 1.216645 2.507962 3.504349 3.402123 2.241026 10 C 5.457385 4.504817 4.104424 4.871737 5.656322 11 C 4.556927 3.855592 3.808620 4.462546 4.909143 12 C 4.289403 4.009322 3.906763 4.095274 4.379360 13 C 4.891114 4.702248 4.203177 4.021148 4.540435 14 C 5.319482 4.801046 3.955196 3.949025 4.886947 15 C 5.819713 4.967166 4.227454 4.708869 5.692524 16 H 6.130994 5.020501 4.721203 5.694776 6.484658 17 H 4.571845 3.825892 4.119337 4.958898 5.220569 18 H 4.110926 4.156852 4.332985 4.375858 4.302556 19 H 4.473247 4.587412 4.075534 3.508495 3.876239 20 H 4.662902 4.132901 3.097670 2.997128 4.105692 21 H 6.766054 5.827135 4.973905 5.478197 6.583050 22 H 6.268508 5.828321 4.886095 4.694126 5.668855 23 H 5.903177 5.778829 5.325877 5.102444 5.546550 6 7 8 9 10 6 H 0.000000 7 H 2.751235 0.000000 8 O 4.561982 2.929539 0.000000 9 O 2.931517 4.556478 4.443703 0.000000 10 C 4.579407 3.841297 5.284886 6.335156 0.000000 11 C 3.926214 3.935830 5.061370 5.258650 1.450303 12 C 4.363160 4.269877 4.543388 4.919857 2.424951 13 C 5.290741 4.449802 4.053255 5.654283 2.868787 14 C 5.391687 3.835912 3.808298 6.298473 2.461802 15 C 5.286093 3.856749 4.809253 6.808936 1.343137 16 H 4.879110 4.324035 6.182348 6.978653 1.098787 17 H 3.610286 4.310134 5.741763 5.111046 2.187152 18 H 4.489555 4.907282 4.910726 4.484157 3.437697 19 H 5.347245 4.504922 3.402810 5.191951 3.832788 20 H 4.849934 2.958678 2.790028 5.740721 2.955411 21 H 6.117888 4.412020 5.449627 7.804474 2.142348 22 H 6.471140 4.704239 4.287947 7.245731 3.350495 23 H 6.315619 5.544720 5.042101 6.567925 3.412379 11 12 13 14 15 11 C 0.000000 12 C 1.343827 0.000000 13 C 2.475946 1.484824 0.000000 14 C 2.836537 2.507881 1.520456 0.000000 15 C 2.420247 2.813780 2.511164 1.485549 0.000000 16 H 2.185659 3.380102 3.952879 3.480027 2.144315 17 H 1.099756 2.140715 3.488883 3.922221 3.386016 18 H 2.138619 1.100307 2.203144 3.487712 3.913713 19 H 3.294681 2.138590 1.123537 2.154473 3.422916 20 H 3.241893 2.955377 2.157890 1.129001 2.117609 21 H 3.436525 3.896987 3.453507 2.210592 1.099056 22 H 3.863534 3.442941 2.176265 1.120429 2.152901 23 H 3.096534 2.129180 1.124190 2.185545 3.014360 16 17 18 19 20 16 H 0.000000 17 H 2.469801 0.000000 18 H 4.296759 2.506908 0.000000 19 H 4.928415 4.205181 2.458410 0.000000 20 H 3.919958 4.227448 3.838589 2.326978 0.000000 21 H 2.522283 4.318439 4.994124 4.323285 2.750244 22 H 4.273969 4.960478 4.347234 2.629592 1.808517 23 H 4.409728 4.057672 2.632902 1.804221 3.070737 21 22 23 21 H 0.000000 22 H 2.415935 0.000000 23 H 3.793527 2.396905 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.584792 -0.725842 0.091500 2 6 0 -1.726011 -0.911016 -1.120436 3 6 0 -1.111615 0.261945 -1.377658 4 6 0 -1.523778 1.240539 -0.322565 5 8 0 -2.462217 0.612687 0.520174 6 1 0 -1.659404 -1.868212 -1.638180 7 1 0 -0.495943 0.555341 -2.223027 8 8 0 -1.211658 2.384811 -0.049783 9 8 0 -3.325434 -1.444091 0.736321 10 6 0 2.773523 -0.977309 -0.912630 11 6 0 1.883390 -1.619043 0.035642 12 6 0 1.554119 -1.002286 1.183275 13 6 0 1.970806 0.392300 1.476879 14 6 0 2.384964 1.165666 0.235040 15 6 0 3.072703 0.325208 -0.778617 16 1 0 3.212279 -1.606226 -1.699580 17 1 0 1.555535 -2.644178 -0.190351 18 1 0 0.984196 -1.514036 1.973196 19 1 0 1.119934 0.940609 1.964434 20 1 0 1.452932 1.581637 -0.247583 21 1 0 3.830739 0.820795 -1.401272 22 1 0 3.023984 2.040102 0.522053 23 1 0 2.810373 0.365946 2.224030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2530655 0.4870733 0.4343833 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 433.7866622465 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.005496 -0.006769 0.004138 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.925500860725E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9980 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 0.000227411 0.000262445 -0.000010856 2 6 0.000647236 0.000579889 -0.000974651 3 6 0.002276179 -0.004822872 0.005613269 4 6 -0.000096790 0.000470404 -0.000513326 5 8 -0.000076869 0.000739366 -0.001822842 6 1 0.000187211 -0.000604511 0.000682291 7 1 -0.003239451 0.003454926 -0.003201505 8 8 -0.000022004 -0.000482907 0.000852695 9 8 -0.000059415 -0.000110876 0.000096028 10 6 -0.000137405 -0.000883440 0.000836118 11 6 0.000288784 0.000362784 -0.003968396 12 6 0.000181287 -0.000642377 0.000950530 13 6 0.000451657 0.000076238 0.000362151 14 6 -0.000325439 -0.000700475 0.000095386 15 6 0.000481021 0.002308419 -0.000792433 16 1 -0.000434278 0.000372723 -0.000591982 17 1 0.000114165 0.000142966 -0.000293269 18 1 0.000199489 -0.000526265 0.001229609 19 1 0.000819446 0.000304954 -0.000305343 20 1 -0.000588281 0.001182702 0.000540686 21 1 -0.000477970 -0.001773310 0.002404047 22 1 0.000525774 0.000281777 -0.000992334 23 1 -0.000941758 0.000007437 -0.000195875 ------------------------------------------------------------------- Cartesian Forces: Max 0.005613269 RMS 0.001442432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003066780 RMS 0.000714555 Search for a saddle point. Step number 35 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19828 0.00105 0.00252 0.01360 0.01896 Eigenvalues --- 0.02182 0.02650 0.02880 0.03296 0.03481 Eigenvalues --- 0.04079 0.04186 0.04629 0.04752 0.05174 Eigenvalues --- 0.05739 0.06439 0.07166 0.07838 0.07893 Eigenvalues --- 0.08595 0.09042 0.10063 0.11232 0.12067 Eigenvalues --- 0.12661 0.13823 0.14406 0.15164 0.15872 Eigenvalues --- 0.18045 0.18493 0.21057 0.22847 0.24833 Eigenvalues --- 0.25672 0.29300 0.31476 0.31815 0.32625 Eigenvalues --- 0.32821 0.33031 0.35636 0.36155 0.36319 Eigenvalues --- 0.36721 0.37503 0.38444 0.39078 0.41423 Eigenvalues --- 0.41721 0.43523 0.45900 0.49146 0.57407 Eigenvalues --- 0.67164 0.74000 0.77848 0.85118 1.18576 Eigenvalues --- 1.20108 2.21946 8.72021 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 0.53909 0.50356 0.42569 -0.19933 -0.17818 A15 A16 D22 A14 D23 1 -0.17497 0.17325 -0.13527 0.13001 -0.11302 RFO step: Lambda0=4.447982015D-08 Lambda=-5.37509970D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.05690371 RMS(Int)= 0.00700658 Iteration 2 RMS(Cart)= 0.01511010 RMS(Int)= 0.00008925 Iteration 3 RMS(Cart)= 0.00004180 RMS(Int)= 0.00008880 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82865 -0.00005 0.00000 -0.00004 -0.00004 2.82861 R2 2.66608 -0.00040 0.00000 -0.00007 -0.00008 2.66601 R3 2.29913 -0.00002 0.00000 -0.00003 -0.00003 2.29909 R4 2.54902 0.00072 0.00000 -0.00033 -0.00032 2.54869 R5 2.06034 0.00003 0.00000 0.00013 0.00013 2.06046 R6 2.82875 0.00007 0.00000 0.00017 0.00018 2.82893 R7 2.05258 0.00307 0.00000 0.00045 0.00045 2.05303 R8 2.66248 -0.00006 0.00000 0.00043 0.00042 2.66290 R9 2.29987 -0.00001 0.00000 -0.00007 -0.00007 2.29981 R10 7.25900 0.00083 0.00000 0.27858 0.27858 7.53758 R11 2.74068 0.00112 0.00000 0.00011 0.00020 2.74087 R12 2.53816 0.00140 0.00000 -0.00039 -0.00033 2.53783 R13 2.07641 0.00041 0.00000 0.00009 0.00009 2.07650 R14 2.53946 0.00053 0.00000 -0.00091 -0.00087 2.53859 R15 2.07824 0.00002 0.00000 0.00034 0.00034 2.07858 R16 2.80591 0.00066 0.00000 -0.00158 -0.00163 2.80428 R17 2.07928 -0.00003 0.00000 0.00029 0.00029 2.07957 R18 2.87325 0.00039 0.00000 -0.00014 -0.00022 2.87302 R19 2.12318 0.00044 0.00000 0.00007 0.00007 2.12325 R20 2.12441 0.00002 0.00000 0.00041 0.00041 2.12483 R21 2.80728 -0.00014 0.00000 -0.00073 -0.00076 2.80652 R22 2.13350 -0.00010 0.00000 -0.00063 -0.00063 2.13287 R23 2.11730 0.00001 0.00000 0.00098 0.00098 2.11829 R24 2.07692 -0.00004 0.00000 0.00047 0.00047 2.07738 A1 1.88971 -0.00006 0.00000 -0.00018 -0.00019 1.88951 A2 2.35370 -0.00004 0.00000 -0.00018 -0.00017 2.35353 A3 2.03975 0.00010 0.00000 0.00034 0.00035 2.04009 A4 1.88404 0.00014 0.00000 0.00036 0.00036 1.88440 A5 2.12720 -0.00036 0.00000 -0.00034 -0.00035 2.12686 A6 2.27189 0.00022 0.00000 0.00003 0.00002 2.27191 A7 1.88458 -0.00040 0.00000 -0.00042 -0.00044 1.88413 A8 2.26723 0.00124 0.00000 0.00182 0.00178 2.26901 A9 2.12711 -0.00073 0.00000 -0.00271 -0.00275 2.12437 A10 1.88985 0.00013 0.00000 -0.00009 -0.00009 1.88976 A11 2.34903 0.00002 0.00000 0.00009 0.00009 2.34912 A12 2.04399 -0.00015 0.00000 -0.00002 -0.00002 2.04398 A13 1.87435 0.00024 0.00000 -0.00041 -0.00043 1.87392 A14 1.68018 0.00305 0.00000 -0.08460 -0.08460 1.59558 A15 1.44769 0.00165 0.00000 0.03259 0.03274 1.48043 A16 1.40676 -0.00069 0.00000 0.01951 0.01967 1.42643 A17 1.90067 -0.00039 0.00000 -0.05510 -0.05520 1.84547 A18 2.09506 0.00016 0.00000 0.00045 0.00018 2.09524 A19 2.04890 0.00003 0.00000 -0.00011 0.00013 2.04903 A20 2.13836 -0.00021 0.00000 -0.00026 -0.00023 2.13813 A21 2.10098 -0.00053 0.00000 0.00177 0.00182 2.10279 A22 2.05000 0.00043 0.00000 -0.00121 -0.00123 2.04877 A23 2.12970 0.00013 0.00000 -0.00045 -0.00047 2.12924 A24 2.13078 0.00018 0.00000 0.00281 0.00271 2.13349 A25 2.12534 0.00003 0.00000 -0.00120 -0.00115 2.12419 A26 2.02665 -0.00023 0.00000 -0.00159 -0.00154 2.02511 A27 1.97433 0.00041 0.00000 0.00686 0.00660 1.98093 A28 1.90884 -0.00004 0.00000 -0.00227 -0.00219 1.90665 A29 1.89545 -0.00025 0.00000 -0.00149 -0.00141 1.89404 A30 1.88861 0.00013 0.00000 -0.00053 -0.00045 1.88816 A31 1.92978 -0.00038 0.00000 -0.00138 -0.00133 1.92845 A32 1.86357 0.00011 0.00000 -0.00168 -0.00171 1.86186 A33 1.97757 -0.00014 0.00000 0.00644 0.00619 1.98376 A34 1.88776 0.00033 0.00000 0.00264 0.00268 1.89044 A35 1.92101 -0.00032 0.00000 -0.00377 -0.00369 1.91732 A36 1.87438 0.00013 0.00000 0.00025 0.00029 1.87467 A37 1.93082 0.00016 0.00000 -0.00407 -0.00399 1.92683 A38 1.86794 -0.00014 0.00000 -0.00163 -0.00166 1.86628 A39 2.11018 0.00018 0.00000 0.00598 0.00593 2.11611 A40 2.13458 -0.00011 0.00000 -0.00076 -0.00073 2.13385 A41 2.03842 -0.00007 0.00000 -0.00521 -0.00519 2.03323 D1 0.01567 -0.00007 0.00000 0.00415 0.00415 0.01983 D2 -3.13644 -0.00018 0.00000 0.00791 0.00792 -3.12852 D3 -3.13500 0.00007 0.00000 0.00208 0.00208 -3.13293 D4 -0.00393 -0.00004 0.00000 0.00584 0.00585 0.00191 D5 -0.05031 0.00044 0.00000 -0.00921 -0.00921 -0.05952 D6 3.09850 0.00033 0.00000 -0.00756 -0.00756 3.09094 D7 0.02370 -0.00031 0.00000 0.00240 0.00240 0.02610 D8 -3.01829 -0.00154 0.00000 0.01779 0.01781 -3.00048 D9 -3.10620 -0.00019 0.00000 -0.00178 -0.00179 -3.10799 D10 0.13500 -0.00142 0.00000 0.01361 0.01363 0.14862 D11 -0.05571 0.00060 0.00000 -0.00821 -0.00821 -0.06392 D12 3.05723 0.00010 0.00000 -0.00891 -0.00892 3.04830 D13 2.99593 0.00184 0.00000 -0.02181 -0.02178 2.97415 D14 -0.17432 0.00134 0.00000 -0.02252 -0.02250 -0.19682 D15 -1.44674 -0.00031 0.00000 -0.07409 -0.07409 -1.52083 D16 1.80646 -0.00172 0.00000 -0.05700 -0.05701 1.74946 D17 0.06440 -0.00061 0.00000 0.01064 0.01064 0.07504 D18 -3.05427 -0.00021 0.00000 0.01121 0.01121 -3.04305 D19 0.21920 -0.00023 0.00000 0.01017 0.01075 0.22996 D20 -1.91224 -0.00011 0.00000 0.02347 0.02310 -1.88914 D21 2.25415 0.00032 0.00000 0.01869 0.01848 2.27263 D22 -1.52611 0.00060 0.00000 -0.02743 -0.02734 -1.55346 D23 1.68997 0.00007 0.00000 -0.02917 -0.02910 1.66087 D24 -0.22002 0.00078 0.00000 0.01627 0.01626 -0.20376 D25 2.99606 0.00025 0.00000 0.01453 0.01451 3.01057 D26 2.87792 0.00020 0.00000 0.01823 0.01821 2.89613 D27 -0.18919 -0.00033 0.00000 0.01649 0.01646 -0.17273 D28 1.20458 0.00147 0.00000 0.05697 0.05697 1.26154 D29 -1.94026 0.00166 0.00000 0.06066 0.06064 -1.87961 D30 -0.12438 -0.00002 0.00000 0.00570 0.00572 -0.11866 D31 3.01397 0.00017 0.00000 0.00939 0.00940 3.02337 D32 3.06318 0.00058 0.00000 0.00363 0.00366 3.06684 D33 -0.08165 0.00077 0.00000 0.00732 0.00734 -0.07432 D34 0.10200 -0.00101 0.00000 -0.00675 -0.00675 0.09525 D35 -3.00735 -0.00072 0.00000 -0.00746 -0.00747 -3.01482 D36 -3.11756 -0.00044 0.00000 -0.00495 -0.00494 -3.12250 D37 0.05628 -0.00016 0.00000 -0.00566 -0.00566 0.05062 D38 0.32111 0.00053 0.00000 -0.02168 -0.02171 0.29940 D39 2.42739 0.00094 0.00000 -0.01942 -0.01946 2.40793 D40 -1.82817 0.00091 0.00000 -0.02349 -0.02348 -1.85165 D41 -2.85101 0.00026 0.00000 -0.02101 -0.02102 -2.87203 D42 -0.74474 0.00068 0.00000 -0.01875 -0.01877 -0.76351 D43 1.28289 0.00065 0.00000 -0.02282 -0.02279 1.26010 D44 -0.61117 0.00017 0.00000 0.04074 0.04076 -0.57042 D45 1.46471 0.00047 0.00000 0.04678 0.04678 1.51148 D46 -2.78331 0.00031 0.00000 0.04427 0.04430 -2.73901 D47 -2.72890 -0.00014 0.00000 0.03956 0.03958 -2.68933 D48 -0.65302 0.00016 0.00000 0.04560 0.04560 -0.60742 D49 1.38215 0.00000 0.00000 0.04309 0.04312 1.42527 D50 1.51901 -0.00014 0.00000 0.04266 0.04264 1.56165 D51 -2.68830 0.00016 0.00000 0.04870 0.04866 -2.63964 D52 -0.65312 0.00000 0.00000 0.04618 0.04618 -0.60695 D53 0.54059 -0.00049 0.00000 -0.03432 -0.03434 0.50626 D54 -2.59793 -0.00068 0.00000 -0.03782 -0.03782 -2.63575 D55 -1.54297 -0.00091 0.00000 -0.04165 -0.04164 -1.58461 D56 1.60169 -0.00109 0.00000 -0.04515 -0.04512 1.55657 D57 2.70739 -0.00090 0.00000 -0.03765 -0.03769 2.66970 D58 -0.43113 -0.00108 0.00000 -0.04116 -0.04117 -0.47230 Item Value Threshold Converged? Maximum Force 0.003067 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.256682 0.001800 NO RMS Displacement 0.061337 0.001200 NO Predicted change in Energy=-2.882361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030849 -0.891450 6.664945 2 6 0 -0.435538 -1.150034 6.512115 3 6 0 -1.100533 -0.152307 7.129644 4 6 0 -0.089645 0.808620 7.673473 5 8 0 1.195281 0.287733 7.421793 6 1 0 -0.813588 -2.018251 5.971613 7 1 0 -2.161244 -0.044333 7.338299 8 8 0 -0.150801 1.890041 8.228351 9 8 0 2.044415 -1.458425 6.302445 10 6 0 -2.794822 1.621625 3.769965 11 6 0 -1.461662 1.143978 3.456558 12 6 0 -0.386473 1.907367 3.713141 13 6 0 -0.488595 3.204352 4.426965 14 6 0 -1.797030 3.379911 5.181023 15 6 0 -2.955203 2.719303 4.526885 16 1 0 -3.643002 1.076597 3.332959 17 1 0 -1.379201 0.174933 2.942733 18 1 0 0.621221 1.618386 3.378400 19 1 0 0.355032 3.288673 5.164260 20 1 0 -1.680448 2.920485 6.205342 21 1 0 -3.940597 3.175991 4.696888 22 1 0 -2.004735 4.470741 5.334242 23 1 0 -0.349594 4.034358 3.681267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496835 0.000000 3 C 2.303274 1.348711 0.000000 4 C 2.272196 2.303198 1.497006 0.000000 5 O 1.410790 2.356747 2.355790 1.409149 0.000000 6 H 2.269876 1.090351 2.214751 3.378109 3.384691 7 H 3.370530 2.209800 1.086418 2.265258 3.373944 8 O 3.402532 3.502655 2.506059 1.217005 2.242736 9 O 1.216627 2.507834 3.504412 3.401973 2.241213 10 C 5.415922 4.557159 4.159915 4.818333 5.570999 11 C 4.544153 3.956242 3.911819 4.447164 4.849287 12 C 4.307590 4.145403 4.052732 4.120629 4.345027 13 C 4.908448 4.828182 4.352712 4.054443 4.506784 14 C 5.333240 4.913844 4.093750 3.967242 4.851447 15 C 5.787699 5.026094 4.296545 4.665099 5.614226 16 H 6.067967 5.035151 4.731719 5.615890 6.383560 17 H 4.560743 3.922566 4.208915 4.944129 5.167461 18 H 4.155533 4.312895 4.491283 4.428172 4.295254 19 H 4.492461 4.705723 4.221580 3.555917 3.848131 20 H 4.700342 4.267673 3.260779 3.024241 4.084232 21 H 6.718080 5.856191 5.006179 5.412424 6.491870 22 H 6.303859 5.953392 5.041192 4.748757 5.665291 23 H 5.922123 5.907538 5.475707 5.139130 5.515013 6 7 8 9 10 6 H 0.000000 7 H 2.753245 0.000000 8 O 4.561457 2.928460 0.000000 9 O 2.931047 4.556338 4.443007 0.000000 10 C 4.692679 3.988715 5.190385 6.270436 0.000000 11 C 4.092089 4.119395 5.004495 5.211923 1.450409 12 C 4.549022 4.483383 4.521390 4.893084 2.425906 13 C 5.455927 4.672000 4.036342 5.628059 2.873213 14 C 5.543675 4.063489 3.770410 6.278836 2.465409 15 C 5.396125 4.021456 4.717329 6.752940 1.342963 16 H 4.954408 4.415296 6.068115 6.898615 1.098835 17 H 3.782074 4.469974 5.691073 5.067214 2.186598 18 H 4.691328 5.117377 4.918520 4.476861 3.438412 19 H 5.493717 4.708186 3.405978 5.165696 3.826837 20 H 5.019679 3.210125 2.737553 5.749685 2.976563 21 H 6.195422 4.529198 5.337363 7.737958 2.141972 22 H 6.628128 4.942331 4.298017 7.244863 3.344946 23 H 6.488069 5.769894 5.031261 6.540070 3.436319 11 12 13 14 15 11 C 0.000000 12 C 1.343365 0.000000 13 C 2.476628 1.483962 0.000000 14 C 2.843527 2.512515 1.520337 0.000000 15 C 2.420313 2.814213 2.515832 1.485148 0.000000 16 H 2.185878 3.382262 3.959100 3.482558 2.144064 17 H 1.099938 2.140178 3.489054 3.931463 3.386316 18 H 2.137656 1.100459 2.201470 3.492901 3.914313 19 H 3.288820 2.136254 1.123575 2.154060 3.418784 20 H 3.280191 2.985271 2.159564 1.128669 2.117237 21 H 3.436949 3.899867 3.462655 2.207000 1.099303 22 H 3.858494 3.437677 2.173838 1.120949 2.150058 23 H 3.105074 2.127549 1.124409 2.184636 3.038690 16 17 18 19 20 16 H 0.000000 17 H 2.467807 0.000000 18 H 4.298743 2.505004 0.000000 19 H 4.922521 4.199776 2.459677 0.000000 20 H 3.937273 4.274742 3.871013 2.315726 0.000000 21 H 2.521174 4.317888 4.997472 4.322449 2.729284 22 H 4.267231 4.956266 4.342452 2.644745 1.807559 23 H 4.440293 4.062103 2.621284 1.803278 3.063141 21 22 23 21 H 0.000000 22 H 2.414572 0.000000 23 H 3.829306 2.379547 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581584 -0.708586 0.114362 2 6 0 -1.834339 -0.855060 -1.174314 3 6 0 -1.215104 0.315159 -1.431519 4 6 0 -1.508496 1.250837 -0.300391 5 8 0 -2.393980 0.607355 0.587049 6 1 0 -1.839046 -1.787441 -1.739565 7 1 0 -0.678935 0.641466 -2.318283 8 8 0 -1.138974 2.370859 -0.000214 9 8 0 -3.280571 -1.441120 0.788893 10 6 0 2.717235 -0.963318 -0.976439 11 6 0 1.866264 -1.630819 -0.010016 12 6 0 1.582001 -1.046684 1.165829 13 6 0 2.013579 0.336192 1.487602 14 6 0 2.416798 1.145293 0.265229 15 6 0 3.036359 0.330637 -0.810942 16 1 0 3.109999 -1.566887 -1.806427 17 1 0 1.529236 -2.649697 -0.251185 18 1 0 1.038150 -1.579999 1.960065 19 1 0 1.173835 0.875546 2.003692 20 1 0 1.489575 1.623989 -0.164886 21 1 0 3.763097 0.843066 -1.457266 22 1 0 3.102997 1.977918 0.569193 23 1 0 2.863009 0.283382 2.222432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2318480 0.4862514 0.4380210 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 433.2724201958 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.011878 -0.008296 0.004623 Ang= -1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.928984982362E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9980 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 0.000228663 0.000318116 0.000009398 2 6 0.000385382 0.000303273 -0.001238931 3 6 0.002731135 -0.004587330 0.006375382 4 6 -0.000006521 0.000418687 -0.000508953 5 8 -0.000293833 0.000911532 -0.002164568 6 1 0.000260095 -0.000509894 0.000623009 7 1 -0.003506916 0.003275787 -0.003707583 8 8 0.000044141 -0.000415097 0.000935722 9 8 -0.000033419 -0.000118083 0.000124491 10 6 0.000470873 -0.000740697 0.000842964 11 6 -0.000402766 0.000059287 -0.003898810 12 6 0.000280860 -0.000738567 0.000916578 13 6 0.000445543 0.000315532 0.000371247 14 6 -0.000353794 -0.000599028 0.000044778 15 6 0.000317756 0.002305518 -0.000652669 16 1 -0.000415176 0.000374685 -0.000516069 17 1 0.000142794 0.000151501 -0.000130089 18 1 0.000244536 -0.000514705 0.001196193 19 1 0.000916342 0.000313096 -0.000165313 20 1 -0.000486866 0.001018960 0.000504013 21 1 -0.000433622 -0.001742451 0.002126788 22 1 0.000453635 0.000217968 -0.000847965 23 1 -0.000988840 -0.000018090 -0.000239613 ------------------------------------------------------------------- Cartesian Forces: Max 0.006375382 RMS 0.001500756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002804698 RMS 0.000667342 Search for a saddle point. Step number 36 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19842 0.00067 0.00251 0.01360 0.01896 Eigenvalues --- 0.02182 0.02649 0.02878 0.03291 0.03477 Eigenvalues --- 0.04078 0.04185 0.04629 0.04753 0.05167 Eigenvalues --- 0.05730 0.06436 0.07163 0.07849 0.07897 Eigenvalues --- 0.08598 0.09046 0.10065 0.11225 0.12069 Eigenvalues --- 0.12660 0.13818 0.14424 0.15160 0.15872 Eigenvalues --- 0.18045 0.18550 0.21175 0.23007 0.24882 Eigenvalues --- 0.25701 0.29298 0.31477 0.31835 0.32633 Eigenvalues --- 0.32839 0.33037 0.35657 0.36166 0.36331 Eigenvalues --- 0.36744 0.37512 0.38451 0.39182 0.41465 Eigenvalues --- 0.41733 0.43549 0.45948 0.49168 0.57407 Eigenvalues --- 0.67384 0.74074 0.77864 0.85158 1.18576 Eigenvalues --- 1.20108 2.22583 8.72940 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 0.53733 0.50107 0.43074 -0.20016 -0.17896 A15 A16 D22 A14 D23 1 -0.17441 0.17221 -0.13677 0.12930 -0.11449 RFO step: Lambda0=3.560610014D-07 Lambda=-6.45874538D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.06083687 RMS(Int)= 0.00706984 Iteration 2 RMS(Cart)= 0.01529334 RMS(Int)= 0.00008761 Iteration 3 RMS(Cart)= 0.00004032 RMS(Int)= 0.00008717 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82861 0.00001 0.00000 0.00017 0.00017 2.82877 R2 2.66601 -0.00038 0.00000 -0.00008 -0.00009 2.66592 R3 2.29909 -0.00001 0.00000 -0.00002 -0.00002 2.29907 R4 2.54869 0.00086 0.00000 0.00003 0.00003 2.54873 R5 2.06046 0.00001 0.00000 0.00007 0.00007 2.06053 R6 2.82893 0.00014 0.00000 0.00004 0.00004 2.82897 R7 2.05303 0.00280 0.00000 0.00120 0.00120 2.05423 R8 2.66290 -0.00018 0.00000 0.00034 0.00034 2.66324 R9 2.29981 0.00006 0.00000 0.00001 0.00001 2.29982 R10 7.53758 0.00054 0.00000 0.27868 0.27868 7.81626 R11 2.74087 0.00070 0.00000 -0.00059 -0.00050 2.74037 R12 2.53783 0.00130 0.00000 -0.00040 -0.00035 2.53748 R13 2.07650 0.00034 0.00000 0.00017 0.00017 2.07667 R14 2.53859 0.00071 0.00000 -0.00030 -0.00026 2.53833 R15 2.07858 -0.00006 0.00000 0.00022 0.00022 2.07880 R16 2.80428 0.00088 0.00000 -0.00100 -0.00104 2.80324 R17 2.07957 0.00000 0.00000 0.00031 0.00031 2.07987 R18 2.87302 0.00040 0.00000 -0.00020 -0.00029 2.87274 R19 2.12325 0.00060 0.00000 0.00006 0.00006 2.12331 R20 2.12483 0.00002 0.00000 0.00028 0.00028 2.12511 R21 2.80652 -0.00011 0.00000 -0.00127 -0.00131 2.80522 R22 2.13287 -0.00001 0.00000 -0.00020 -0.00020 2.13267 R23 2.11829 0.00001 0.00000 0.00103 0.00103 2.11932 R24 2.07738 -0.00001 0.00000 0.00059 0.00059 2.07797 A1 1.88951 -0.00002 0.00000 0.00004 0.00004 1.88955 A2 2.35353 -0.00004 0.00000 -0.00030 -0.00030 2.35323 A3 2.04009 0.00006 0.00000 0.00024 0.00025 2.04034 A4 1.88440 0.00002 0.00000 0.00005 0.00005 1.88445 A5 2.12686 -0.00031 0.00000 -0.00023 -0.00023 2.12662 A6 2.27191 0.00028 0.00000 0.00020 0.00019 2.27210 A7 1.88413 -0.00034 0.00000 -0.00030 -0.00031 1.88383 A8 2.26901 0.00101 0.00000 0.00148 0.00147 2.27048 A9 2.12437 -0.00051 0.00000 -0.00200 -0.00201 2.12236 A10 1.88976 0.00009 0.00000 0.00007 0.00007 1.88983 A11 2.34912 0.00005 0.00000 0.00000 0.00000 2.34912 A12 2.04398 -0.00015 0.00000 -0.00008 -0.00008 2.04390 A13 1.87392 0.00031 0.00000 -0.00042 -0.00042 1.87349 A14 1.59558 0.00200 0.00000 -0.08395 -0.08395 1.51162 A15 1.48043 0.00124 0.00000 0.03355 0.03367 1.51411 A16 1.42643 -0.00050 0.00000 0.01885 0.01896 1.44539 A17 1.84547 -0.00027 0.00000 -0.05534 -0.05542 1.79005 A18 2.09524 0.00033 0.00000 0.00097 0.00070 2.09593 A19 2.04903 -0.00005 0.00000 -0.00019 0.00006 2.04909 A20 2.13813 -0.00030 0.00000 -0.00068 -0.00066 2.13747 A21 2.10279 -0.00061 0.00000 0.00122 0.00126 2.10405 A22 2.04877 0.00050 0.00000 -0.00096 -0.00098 2.04779 A23 2.12924 0.00014 0.00000 -0.00012 -0.00014 2.12910 A24 2.13349 0.00019 0.00000 0.00272 0.00262 2.13610 A25 2.12419 0.00004 0.00000 -0.00087 -0.00082 2.12337 A26 2.02511 -0.00024 0.00000 -0.00183 -0.00177 2.02334 A27 1.98093 0.00030 0.00000 0.00612 0.00585 1.98678 A28 1.90665 -0.00001 0.00000 -0.00295 -0.00287 1.90377 A29 1.89404 -0.00020 0.00000 -0.00077 -0.00069 1.89335 A30 1.88816 0.00014 0.00000 0.00020 0.00029 1.88844 A31 1.92845 -0.00035 0.00000 -0.00153 -0.00147 1.92699 A32 1.86186 0.00013 0.00000 -0.00156 -0.00159 1.86027 A33 1.98376 -0.00014 0.00000 0.00657 0.00631 1.99007 A34 1.89044 0.00023 0.00000 0.00159 0.00163 1.89206 A35 1.91732 -0.00023 0.00000 -0.00279 -0.00270 1.91462 A36 1.87467 0.00015 0.00000 0.00150 0.00155 1.87622 A37 1.92683 0.00013 0.00000 -0.00528 -0.00519 1.92164 A38 1.86628 -0.00013 0.00000 -0.00181 -0.00184 1.86444 A39 2.11611 0.00015 0.00000 0.00559 0.00552 2.12163 A40 2.13385 -0.00028 0.00000 -0.00290 -0.00287 2.13098 A41 2.03323 0.00013 0.00000 -0.00270 -0.00266 2.03057 D1 0.01983 -0.00013 0.00000 0.00149 0.00149 0.02131 D2 -3.12852 -0.00036 0.00000 0.00351 0.00351 -3.12501 D3 -3.13293 0.00011 0.00000 0.00015 0.00015 -3.13278 D4 0.00191 -0.00011 0.00000 0.00217 0.00217 0.00408 D5 -0.05952 0.00054 0.00000 -0.00516 -0.00516 -0.06468 D6 3.09094 0.00034 0.00000 -0.00409 -0.00409 3.08685 D7 0.02610 -0.00032 0.00000 0.00263 0.00263 0.02873 D8 -3.00048 -0.00187 0.00000 0.01113 0.01114 -2.98934 D9 -3.10799 -0.00007 0.00000 0.00038 0.00038 -3.10761 D10 0.14862 -0.00162 0.00000 0.00888 0.00889 0.15751 D11 -0.06392 0.00067 0.00000 -0.00593 -0.00593 -0.06984 D12 3.04830 0.00000 0.00000 -0.00649 -0.00649 3.04181 D13 2.97415 0.00219 0.00000 -0.01331 -0.01330 2.96085 D14 -0.19682 0.00152 0.00000 -0.01388 -0.01387 -0.21069 D15 -1.52083 -0.00017 0.00000 -0.06961 -0.06961 -1.59044 D16 1.74946 -0.00193 0.00000 -0.06023 -0.06023 1.68923 D17 0.07504 -0.00072 0.00000 0.00673 0.00673 0.08178 D18 -3.04305 -0.00019 0.00000 0.00718 0.00719 -3.03587 D19 0.22996 0.00007 0.00000 0.00985 0.01043 0.24039 D20 -1.88914 -0.00009 0.00000 0.02010 0.01974 -1.86940 D21 2.27263 0.00035 0.00000 0.01639 0.01617 2.28880 D22 -1.55346 0.00058 0.00000 -0.02742 -0.02736 -1.58081 D23 1.66087 0.00003 0.00000 -0.02958 -0.02952 1.63134 D24 -0.20376 0.00067 0.00000 0.01512 0.01512 -0.18864 D25 3.01057 0.00012 0.00000 0.01296 0.01295 3.02352 D26 2.89613 0.00024 0.00000 0.01778 0.01777 2.91390 D27 -0.17273 -0.00031 0.00000 0.01563 0.01560 -0.15713 D28 1.26154 0.00114 0.00000 0.05946 0.05946 1.32100 D29 -1.87961 0.00135 0.00000 0.06292 0.06290 -1.81671 D30 -0.11866 0.00006 0.00000 0.00835 0.00836 -0.11030 D31 3.02337 0.00028 0.00000 0.01181 0.01181 3.03518 D32 3.06684 0.00051 0.00000 0.00553 0.00555 3.07239 D33 -0.07432 0.00073 0.00000 0.00899 0.00900 -0.06532 D34 0.09525 -0.00097 0.00000 -0.00705 -0.00705 0.08820 D35 -3.01482 -0.00070 0.00000 -0.00803 -0.00804 -3.02286 D36 -3.12250 -0.00037 0.00000 -0.00483 -0.00481 -3.12731 D37 0.05062 -0.00011 0.00000 -0.00580 -0.00580 0.04482 D38 0.29940 0.00054 0.00000 -0.02166 -0.02168 0.27772 D39 2.40793 0.00090 0.00000 -0.01944 -0.01948 2.38845 D40 -1.85165 0.00093 0.00000 -0.02332 -0.02330 -1.87495 D41 -2.87203 0.00029 0.00000 -0.02073 -0.02074 -2.89277 D42 -0.76351 0.00065 0.00000 -0.01850 -0.01853 -0.78204 D43 1.26010 0.00068 0.00000 -0.02238 -0.02236 1.23774 D44 -0.57042 0.00015 0.00000 0.04177 0.04178 -0.52864 D45 1.51148 0.00041 0.00000 0.04886 0.04885 1.56033 D46 -2.73901 0.00026 0.00000 0.04606 0.04608 -2.69293 D47 -2.68933 -0.00012 0.00000 0.04139 0.04141 -2.64791 D48 -0.60742 0.00014 0.00000 0.04848 0.04848 -0.55894 D49 1.42527 -0.00001 0.00000 0.04568 0.04571 1.47098 D50 1.56165 -0.00016 0.00000 0.04399 0.04397 1.60562 D51 -2.63964 0.00010 0.00000 0.05108 0.05104 -2.58860 D52 -0.60695 -0.00005 0.00000 0.04828 0.04827 -0.55867 D53 0.50626 -0.00047 0.00000 -0.03674 -0.03675 0.46950 D54 -2.63575 -0.00068 0.00000 -0.04001 -0.04001 -2.67576 D55 -1.58461 -0.00078 0.00000 -0.04378 -0.04377 -1.62838 D56 1.55657 -0.00099 0.00000 -0.04705 -0.04703 1.50954 D57 2.66970 -0.00078 0.00000 -0.03965 -0.03969 2.63001 D58 -0.47230 -0.00099 0.00000 -0.04292 -0.04295 -0.51525 Item Value Threshold Converged? Maximum Force 0.002805 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.263557 0.001800 NO RMS Displacement 0.064852 0.001200 NO Predicted change in Energy=-3.190362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009235 -0.883748 6.639843 2 6 0 -0.447618 -1.220328 6.568631 3 6 0 -1.132023 -0.241076 7.194510 4 6 0 -0.146642 0.785913 7.658631 5 8 0 1.149894 0.321399 7.359591 6 1 0 -0.806146 -2.122042 6.071325 7 1 0 -2.183751 -0.183801 7.463350 8 8 0 -0.236329 1.880664 8.182645 9 8 0 2.031354 -1.408573 6.239861 10 6 0 -2.771802 1.622125 3.788998 11 6 0 -1.438852 1.166741 3.444344 12 6 0 -0.368856 1.942326 3.684824 13 6 0 -0.470598 3.236094 4.403376 14 6 0 -1.776642 3.417565 5.159870 15 6 0 -2.933642 2.720734 4.543926 16 1 0 -3.620906 1.058020 3.378580 17 1 0 -1.353907 0.202130 2.922400 18 1 0 0.636382 1.665219 3.332580 19 1 0 0.374988 3.315088 5.139066 20 1 0 -1.645856 3.002818 6.201279 21 1 0 -3.925436 3.151657 4.743442 22 1 0 -2.000055 4.510891 5.271581 23 1 0 -0.328704 4.068478 3.660655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496923 0.000000 3 C 2.303404 1.348729 0.000000 4 C 2.271948 2.302974 1.497028 0.000000 5 O 1.410744 2.356816 2.356008 1.409327 0.000000 6 H 2.269845 1.090387 2.214899 3.377972 3.384690 7 H 3.370942 2.211123 1.087054 2.264574 3.373304 8 O 3.402006 3.502262 2.506085 1.217010 2.242843 9 O 1.216615 2.507753 3.504476 3.401814 2.241331 10 C 5.357515 4.605186 4.214013 4.750240 5.460835 11 C 4.517616 4.054851 4.017442 4.424371 4.769210 12 C 4.314854 4.280763 4.203280 4.144613 4.293939 13 C 4.915770 4.954651 4.507619 4.087178 4.456529 14 C 5.334110 5.026029 4.235676 3.978229 4.794750 15 C 5.738592 5.080523 4.363914 4.605681 5.509995 16 H 5.987028 5.043516 4.737458 5.519365 6.257123 17 H 4.536844 4.017431 4.300766 4.922416 5.096264 18 H 4.192165 4.469169 4.655719 4.483417 4.276256 19 H 4.503868 4.826006 4.375184 3.607912 3.807018 20 H 4.727287 4.405188 3.431236 3.047324 4.043255 21 H 6.650700 5.877141 5.032050 5.326759 6.372878 22 H 6.326934 6.077769 5.199262 4.796729 5.642146 23 H 5.932132 6.036716 5.630782 5.176118 5.468911 6 7 8 9 10 6 H 0.000000 7 H 2.755414 0.000000 8 O 4.561143 2.927773 0.000000 9 O 2.930674 4.556763 4.442507 0.000000 10 C 4.805373 4.136186 5.079331 6.185642 0.000000 11 C 4.256459 4.304793 4.940368 5.146794 1.450143 12 C 4.733466 4.700161 4.500195 4.849510 2.426423 13 C 5.621768 4.898369 4.021809 5.586177 2.877133 14 C 5.697356 4.294368 3.724486 6.241700 2.468449 15 C 5.505603 4.185893 4.606679 6.676717 1.342777 16 H 5.028573 4.504762 5.933898 6.798459 1.098924 17 H 3.951904 4.632257 5.633527 5.005987 2.185818 18 H 4.891315 5.332475 4.932664 4.454933 3.438879 19 H 5.641504 4.918503 3.419744 5.125258 3.819830 20 H 5.194824 3.469394 2.678022 5.743146 2.998862 21 H 6.269382 4.642914 5.201255 7.649726 2.140398 22 H 6.786812 5.184374 4.301525 7.227024 3.337457 23 H 6.660467 5.998630 5.024286 6.497712 3.459746 11 12 13 14 15 11 C 0.000000 12 C 1.343225 0.000000 13 C 2.477797 1.483409 0.000000 14 C 2.850147 2.516734 1.520186 0.000000 15 C 2.420407 2.814622 2.520305 1.484456 0.000000 16 H 2.185750 3.384023 3.964675 3.484502 2.143590 17 H 1.100052 2.140069 3.489765 3.940050 3.386484 18 H 2.137187 1.100622 2.199922 3.497483 3.914912 19 H 3.282910 2.133682 1.123609 2.154170 3.413867 20 H 3.318843 3.014617 2.160580 1.128563 2.117731 21 H 3.436662 3.902872 3.472561 2.204866 1.099617 22 H 3.851893 3.431637 2.172124 1.121497 2.146097 23 H 3.114370 2.126668 1.124558 2.183542 3.063051 16 17 18 19 20 16 H 0.000000 17 H 2.465752 0.000000 18 H 4.300617 2.504022 0.000000 19 H 4.915368 4.194424 2.460445 0.000000 20 H 3.956096 4.322052 3.902206 2.304261 0.000000 21 H 2.517717 4.316093 5.001021 4.321676 2.709969 22 H 4.258278 4.949907 4.336862 2.662393 1.806677 23 H 4.470013 4.067519 2.610494 1.802354 3.053734 21 22 23 21 H 0.000000 22 H 2.415273 0.000000 23 H 3.866454 2.363096 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569148 -0.695240 0.133947 2 6 0 -1.951809 -0.770451 -1.227675 3 6 0 -1.331551 0.402681 -1.468735 4 6 0 -1.490011 1.265703 -0.255815 5 8 0 -2.307106 0.583889 0.668138 6 1 0 -2.034762 -1.663005 -1.848491 7 1 0 -0.881946 0.781933 -2.382907 8 8 0 -1.060793 2.353641 0.080750 9 8 0 -3.218202 -1.457909 0.824757 10 6 0 2.647913 -0.922985 -1.063289 11 6 0 1.842819 -1.639608 -0.093139 12 6 0 1.610093 -1.115497 1.121521 13 6 0 2.058518 0.247450 1.498076 14 6 0 2.444641 1.116635 0.312162 15 6 0 2.986945 0.357374 -0.842410 16 1 0 2.989501 -1.479664 -1.947065 17 1 0 1.495726 -2.646148 -0.369762 18 1 0 1.096655 -1.687915 1.908978 19 1 0 1.232621 0.764258 2.057810 20 1 0 1.523781 1.663494 -0.043670 21 1 0 3.675536 0.902015 -1.504503 22 1 0 3.179861 1.897729 0.639420 23 1 0 2.921375 0.153970 2.213177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2112843 0.4874478 0.4432932 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 433.0365831616 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999717 -0.021068 -0.010049 0.004487 Ang= -2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.932449601696E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9980 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 0.000190939 0.000363787 -0.000042457 2 6 0.000153829 0.000275816 -0.001268177 3 6 0.003062696 -0.004280334 0.006701397 4 6 0.000056826 0.000430389 -0.000445787 5 8 -0.000610447 0.000909775 -0.002359927 6 1 0.000322165 -0.000446329 0.000614256 7 1 -0.003513546 0.002964787 -0.004048983 8 8 0.000143647 -0.000371804 0.000970129 9 8 -0.000003455 -0.000125961 0.000141167 10 6 0.000759819 -0.000709014 0.000815555 11 6 -0.000501632 0.000028841 -0.003799222 12 6 0.000152620 -0.000834232 0.000749852 13 6 0.000427570 0.000304938 0.000267741 14 6 -0.000381836 -0.000243461 0.000252773 15 6 -0.000017533 0.002022599 -0.000620228 16 1 -0.000395615 0.000355632 -0.000432088 17 1 0.000212283 0.000143004 0.000010994 18 1 0.000246189 -0.000519874 0.001154956 19 1 0.000973876 0.000350164 -0.000003240 20 1 -0.000507307 0.000773525 0.000420759 21 1 -0.000244257 -0.001516314 0.001942920 22 1 0.000481860 0.000196873 -0.000701399 23 1 -0.001008690 -0.000072809 -0.000320992 ------------------------------------------------------------------- Cartesian Forces: Max 0.006701397 RMS 0.001504211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002381872 RMS 0.000630961 Search for a saddle point. Step number 37 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19853 0.00065 0.00251 0.01360 0.01895 Eigenvalues --- 0.02181 0.02649 0.02877 0.03286 0.03473 Eigenvalues --- 0.04077 0.04184 0.04630 0.04754 0.05159 Eigenvalues --- 0.05721 0.06436 0.07159 0.07859 0.07900 Eigenvalues --- 0.08600 0.09049 0.10066 0.11221 0.12071 Eigenvalues --- 0.12659 0.13816 0.14442 0.15159 0.15876 Eigenvalues --- 0.18045 0.18610 0.21287 0.23172 0.24927 Eigenvalues --- 0.25734 0.29297 0.31477 0.31854 0.32640 Eigenvalues --- 0.32858 0.33045 0.35676 0.36174 0.36343 Eigenvalues --- 0.36767 0.37521 0.38459 0.39285 0.41505 Eigenvalues --- 0.41745 0.43576 0.45999 0.49192 0.57414 Eigenvalues --- 0.67597 0.74149 0.77881 0.85201 1.18577 Eigenvalues --- 1.20108 2.23159 8.73750 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 0.53576 0.49866 0.43560 -0.20114 -0.17994 A15 A16 D22 A14 D23 1 -0.17387 0.17137 -0.13817 0.12829 -0.11592 RFO step: Lambda0=1.176424494D-06 Lambda=-6.32486300D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.06434903 RMS(Int)= 0.00721360 Iteration 2 RMS(Cart)= 0.01570910 RMS(Int)= 0.00008173 Iteration 3 RMS(Cart)= 0.00003964 RMS(Int)= 0.00008129 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82877 -0.00003 0.00000 0.00002 0.00002 2.82880 R2 2.66592 -0.00040 0.00000 0.00000 0.00000 2.66592 R3 2.29907 0.00001 0.00000 -0.00002 -0.00002 2.29905 R4 2.54873 0.00077 0.00000 -0.00010 -0.00010 2.54863 R5 2.06053 -0.00002 0.00000 0.00002 0.00002 2.06055 R6 2.82897 0.00021 0.00000 0.00015 0.00015 2.82912 R7 2.05423 0.00231 0.00000 0.00070 0.00070 2.05493 R8 2.66324 -0.00030 0.00000 0.00014 0.00014 2.66339 R9 2.29982 0.00007 0.00000 0.00002 0.00002 2.29983 R10 7.81626 0.00033 0.00000 0.27954 0.27954 8.09579 R11 2.74037 0.00059 0.00000 -0.00038 -0.00030 2.74008 R12 2.53748 0.00132 0.00000 -0.00033 -0.00029 2.53719 R13 2.07667 0.00028 0.00000 0.00022 0.00022 2.07688 R14 2.53833 0.00049 0.00000 -0.00070 -0.00065 2.53767 R15 2.07880 -0.00011 0.00000 0.00011 0.00011 2.07891 R16 2.80324 0.00094 0.00000 -0.00094 -0.00098 2.80226 R17 2.07987 -0.00001 0.00000 0.00025 0.00025 2.08012 R18 2.87274 0.00049 0.00000 0.00027 0.00019 2.87292 R19 2.12331 0.00076 0.00000 0.00012 0.00012 2.12344 R20 2.12511 0.00003 0.00000 0.00029 0.00029 2.12539 R21 2.80522 0.00002 0.00000 -0.00061 -0.00064 2.80457 R22 2.13267 0.00005 0.00000 0.00001 0.00001 2.13268 R23 2.11932 0.00003 0.00000 0.00089 0.00089 2.12021 R24 2.07797 -0.00002 0.00000 0.00047 0.00047 2.07844 A1 1.88955 -0.00004 0.00000 -0.00021 -0.00021 1.88935 A2 2.35323 -0.00002 0.00000 -0.00006 -0.00006 2.35317 A3 2.04034 0.00006 0.00000 0.00026 0.00026 2.04060 A4 1.88445 0.00000 0.00000 0.00027 0.00027 1.88471 A5 2.12662 -0.00029 0.00000 0.00010 0.00010 2.12672 A6 2.27210 0.00029 0.00000 -0.00036 -0.00036 2.27174 A7 1.88383 -0.00029 0.00000 -0.00027 -0.00027 1.88355 A8 2.27048 0.00080 0.00000 0.00043 0.00042 2.27090 A9 2.12236 -0.00032 0.00000 -0.00041 -0.00041 2.12195 A10 1.88983 0.00002 0.00000 -0.00006 -0.00006 1.88977 A11 2.34912 0.00012 0.00000 0.00029 0.00029 2.34940 A12 2.04390 -0.00016 0.00000 -0.00022 -0.00022 2.04367 A13 1.87349 0.00038 0.00000 -0.00006 -0.00006 1.87344 A14 1.51162 0.00126 0.00000 -0.08255 -0.08255 1.42908 A15 1.51411 0.00101 0.00000 0.03359 0.03367 1.54778 A16 1.44539 -0.00047 0.00000 0.01699 0.01706 1.46244 A17 1.79005 -0.00014 0.00000 -0.05425 -0.05429 1.73575 A18 2.09593 0.00041 0.00000 0.00102 0.00077 2.09670 A19 2.04909 -0.00010 0.00000 -0.00021 0.00003 2.04912 A20 2.13747 -0.00032 0.00000 -0.00067 -0.00066 2.13680 A21 2.10405 -0.00061 0.00000 0.00100 0.00103 2.10508 A22 2.04779 0.00057 0.00000 -0.00065 -0.00067 2.04712 A23 2.12910 0.00008 0.00000 -0.00014 -0.00016 2.12894 A24 2.13610 0.00023 0.00000 0.00248 0.00239 2.13849 A25 2.12337 -0.00001 0.00000 -0.00097 -0.00093 2.12244 A26 2.02334 -0.00023 0.00000 -0.00147 -0.00142 2.02192 A27 1.98678 0.00031 0.00000 0.00578 0.00553 1.99231 A28 1.90377 -0.00001 0.00000 -0.00254 -0.00247 1.90130 A29 1.89335 -0.00022 0.00000 -0.00082 -0.00074 1.89261 A30 1.88844 0.00008 0.00000 0.00028 0.00036 1.88881 A31 1.92699 -0.00032 0.00000 -0.00156 -0.00150 1.92549 A32 1.86027 0.00016 0.00000 -0.00163 -0.00167 1.85860 A33 1.99007 -0.00024 0.00000 0.00563 0.00536 1.99544 A34 1.89206 0.00025 0.00000 0.00220 0.00225 1.89431 A35 1.91462 -0.00019 0.00000 -0.00308 -0.00299 1.91163 A36 1.87622 0.00010 0.00000 0.00046 0.00051 1.87673 A37 1.92164 0.00022 0.00000 -0.00476 -0.00467 1.91698 A38 1.86444 -0.00011 0.00000 -0.00060 -0.00063 1.86380 A39 2.12163 0.00009 0.00000 0.00539 0.00531 2.12694 A40 2.13098 -0.00017 0.00000 -0.00191 -0.00187 2.12911 A41 2.03057 0.00008 0.00000 -0.00348 -0.00344 2.02713 D1 0.02131 -0.00014 0.00000 0.00041 0.00041 0.02172 D2 -3.12501 -0.00044 0.00000 0.00186 0.00186 -3.12315 D3 -3.13278 0.00014 0.00000 -0.00066 -0.00066 -3.13344 D4 0.00408 -0.00016 0.00000 0.00078 0.00078 0.00487 D5 -0.06468 0.00058 0.00000 -0.00254 -0.00254 -0.06722 D6 3.08685 0.00036 0.00000 -0.00169 -0.00169 3.08517 D7 0.02873 -0.00035 0.00000 0.00178 0.00178 0.03051 D8 -2.98934 -0.00208 0.00000 0.00425 0.00425 -2.98509 D9 -3.10761 -0.00002 0.00000 0.00017 0.00017 -3.10744 D10 0.15751 -0.00174 0.00000 0.00264 0.00264 0.16015 D11 -0.06984 0.00074 0.00000 -0.00341 -0.00341 -0.07326 D12 3.04181 -0.00004 0.00000 -0.00325 -0.00325 3.03856 D13 2.96085 0.00238 0.00000 -0.00556 -0.00556 2.95529 D14 -0.21069 0.00161 0.00000 -0.00540 -0.00539 -0.21608 D15 -1.59044 -0.00008 0.00000 -0.06527 -0.06527 -1.65571 D16 1.68923 -0.00202 0.00000 -0.06253 -0.06253 1.62669 D17 0.08178 -0.00078 0.00000 0.00361 0.00361 0.08539 D18 -3.03587 -0.00017 0.00000 0.00347 0.00347 -3.03240 D19 0.24039 0.00027 0.00000 0.00874 0.00928 0.24967 D20 -1.86940 -0.00004 0.00000 0.01618 0.01588 -1.85352 D21 2.28880 0.00038 0.00000 0.01318 0.01294 2.30175 D22 -1.58081 0.00062 0.00000 -0.02672 -0.02667 -1.60749 D23 1.63134 0.00004 0.00000 -0.02996 -0.02993 1.60142 D24 -0.18864 0.00060 0.00000 0.01306 0.01307 -0.17557 D25 3.02352 0.00003 0.00000 0.00982 0.00982 3.03334 D26 2.91390 0.00026 0.00000 0.01705 0.01705 2.93095 D27 -0.15713 -0.00031 0.00000 0.01381 0.01380 -0.14333 D28 1.32100 0.00087 0.00000 0.06133 0.06133 1.38233 D29 -1.81671 0.00109 0.00000 0.06216 0.06215 -1.75456 D30 -0.11030 0.00006 0.00000 0.01184 0.01186 -0.09843 D31 3.03518 0.00028 0.00000 0.01268 0.01268 3.04786 D32 3.07239 0.00040 0.00000 0.00763 0.00766 3.08005 D33 -0.06532 0.00063 0.00000 0.00847 0.00848 -0.05684 D34 0.08820 -0.00088 0.00000 -0.00784 -0.00784 0.08036 D35 -3.02286 -0.00068 0.00000 -0.00963 -0.00965 -3.03250 D36 -3.12731 -0.00025 0.00000 -0.00446 -0.00445 -3.13176 D37 0.04482 -0.00006 0.00000 -0.00626 -0.00626 0.03856 D38 0.27772 0.00050 0.00000 -0.01972 -0.01974 0.25798 D39 2.38845 0.00080 0.00000 -0.01733 -0.01737 2.37108 D40 -1.87495 0.00087 0.00000 -0.02108 -0.02107 -1.89603 D41 -2.89277 0.00032 0.00000 -0.01802 -0.01803 -2.91080 D42 -0.78204 0.00062 0.00000 -0.01563 -0.01566 -0.79770 D43 1.23774 0.00069 0.00000 -0.01938 -0.01936 1.21838 D44 -0.52864 0.00015 0.00000 0.04130 0.04131 -0.48733 D45 1.56033 0.00029 0.00000 0.04701 0.04700 1.60734 D46 -2.69293 0.00019 0.00000 0.04584 0.04587 -2.64706 D47 -2.64791 -0.00010 0.00000 0.04055 0.04057 -2.60735 D48 -0.55894 0.00004 0.00000 0.04626 0.04626 -0.51268 D49 1.47098 -0.00006 0.00000 0.04509 0.04513 1.51611 D50 1.60562 -0.00016 0.00000 0.04320 0.04318 1.64880 D51 -2.58860 -0.00002 0.00000 0.04891 0.04887 -2.53973 D52 -0.55867 -0.00012 0.00000 0.04775 0.04774 -0.51093 D53 0.46950 -0.00045 0.00000 -0.03907 -0.03908 0.43042 D54 -2.67576 -0.00067 0.00000 -0.03985 -0.03985 -2.71561 D55 -1.62838 -0.00068 0.00000 -0.04567 -0.04566 -1.67404 D56 1.50954 -0.00090 0.00000 -0.04646 -0.04643 1.46311 D57 2.63001 -0.00072 0.00000 -0.04269 -0.04273 2.58728 D58 -0.51525 -0.00093 0.00000 -0.04348 -0.04350 -0.55875 Item Value Threshold Converged? Maximum Force 0.002382 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.265577 0.001800 NO RMS Displacement 0.068062 0.001200 NO Predicted change in Energy=-3.108910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979425 -0.871951 6.608783 2 6 0 -0.458078 -1.289209 6.625829 3 6 0 -1.162348 -0.330979 7.262012 4 6 0 -0.213105 0.762419 7.642476 5 8 0 1.090188 0.359319 7.288423 6 1 0 -0.791369 -2.223860 6.173822 7 1 0 -2.199310 -0.324339 7.589360 8 8 0 -0.336198 1.867065 8.138196 9 8 0 2.006723 -1.352206 6.168165 10 6 0 -2.744825 1.621236 3.811695 11 6 0 -1.413429 1.188304 3.434317 12 6 0 -0.349329 1.976750 3.656508 13 6 0 -0.450782 3.268432 4.377782 14 6 0 -1.753072 3.454750 5.139751 15 6 0 -2.907801 2.720055 4.565800 16 1 0 -3.593950 1.037703 3.429116 17 1 0 -1.326317 0.227284 2.906024 18 1 0 0.652859 1.710898 3.286919 19 1 0 0.398507 3.345163 5.109537 20 1 0 -1.606564 3.085805 6.196197 21 1 0 -3.903704 3.125228 4.797565 22 1 0 -1.993974 4.548366 5.208905 23 1 0 -0.309460 4.102061 3.636122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496934 0.000000 3 C 2.303595 1.348677 0.000000 4 C 2.271963 2.302772 1.497108 0.000000 5 O 1.410746 2.356651 2.356083 1.409403 0.000000 6 H 2.269926 1.090397 2.214675 3.377750 3.384584 7 H 3.371316 2.211619 1.087424 2.264701 3.373240 8 O 3.401791 3.502025 2.506316 1.217019 2.242764 9 O 1.216605 2.507721 3.504628 3.401891 2.241502 10 C 5.282966 4.649651 4.268496 4.671408 5.327982 11 C 4.477459 4.151688 4.125834 4.396675 4.670058 12 C 4.312380 4.415335 4.357324 4.169064 4.228368 13 C 4.915855 5.081915 4.666997 4.122477 4.394241 14 C 5.323997 5.137177 4.380033 3.985445 4.720446 15 C 5.673343 5.130211 4.430008 4.534276 5.382348 16 H 5.888364 5.046503 4.740999 5.409093 6.107012 17 H 4.498354 4.109810 4.394676 4.894852 5.006231 18 H 4.220490 4.624192 4.823443 4.540967 4.246181 19 H 4.513231 4.950786 4.536897 3.668844 3.760482 20 H 4.745671 4.543605 3.606618 3.071086 3.987374 21 H 6.565281 5.890853 5.053108 5.224644 6.228450 22 H 6.338817 6.200317 5.358624 4.840160 5.602192 23 H 5.936223 6.166541 5.790193 5.216643 5.413542 6 7 8 9 10 6 H 0.000000 7 H 2.755763 0.000000 8 O 4.560879 2.928252 0.000000 9 O 2.930721 4.557084 4.442298 0.000000 10 C 4.917357 4.284110 4.957875 6.080421 0.000000 11 C 4.419809 4.491111 4.873153 5.062169 1.449987 12 C 4.917052 4.917801 4.483050 4.789714 2.426700 13 C 5.788526 5.126362 4.014682 5.531284 2.880338 14 C 5.851563 4.525619 3.676812 6.188742 2.471656 15 C 5.613138 4.348817 4.483609 6.580534 1.342623 16 H 5.101536 4.594323 5.785864 6.676945 1.099040 17 H 4.119803 4.795836 5.571790 4.923973 2.185293 18 H 5.089433 5.548699 4.953536 4.417820 3.439141 19 H 5.793318 5.134532 3.449252 5.076646 3.812723 20 H 5.371926 3.731130 2.621167 5.722985 3.021002 21 H 6.339832 4.753797 5.046770 7.540498 2.139377 22 H 6.945529 5.426968 4.303294 7.193226 3.329273 23 H 6.832967 6.228374 5.026390 6.443988 3.480851 11 12 13 14 15 11 C 0.000000 12 C 1.342879 0.000000 13 C 2.478658 1.482893 0.000000 14 C 2.856683 2.520910 1.520286 0.000000 15 C 2.420674 2.815154 2.524483 1.484115 0.000000 16 H 2.185722 3.385422 3.969335 3.486720 2.143165 17 H 1.100110 2.139711 3.490160 3.948188 3.386717 18 H 2.136440 1.100752 2.198618 3.501787 3.915640 19 H 3.277425 2.131457 1.123675 2.154580 3.408532 20 H 3.356455 3.043134 2.162364 1.128567 2.117826 21 H 3.436800 3.905713 3.481293 2.202475 1.099865 22 H 3.843983 3.424616 2.170353 1.121967 2.142752 23 H 3.122411 2.125782 1.124709 2.182642 3.086360 16 17 18 19 20 16 H 0.000000 17 H 2.464257 0.000000 18 H 4.302186 2.502665 0.000000 19 H 4.907943 4.189470 2.461190 0.000000 20 H 3.975067 4.367484 3.931826 2.295301 0.000000 21 H 2.515226 4.314966 5.004464 4.319111 2.689718 22 H 4.248802 4.941737 4.330240 2.679839 1.806632 23 H 4.496778 4.071970 2.601088 1.801407 3.044543 21 22 23 21 H 0.000000 22 H 2.416938 0.000000 23 H 3.901505 2.347428 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546649 -0.691534 0.145138 2 6 0 -2.078223 -0.646505 -1.275904 3 6 0 -1.462325 0.536849 -1.474081 4 6 0 -1.471460 1.283866 -0.176694 5 8 0 -2.203216 0.529597 0.762469 6 1 0 -2.246110 -1.475798 -1.963693 7 1 0 -1.106812 0.996384 -2.393282 8 8 0 -0.983281 2.329011 0.211234 9 8 0 -3.135526 -1.507742 0.828626 10 6 0 2.566231 -0.842268 -1.176025 11 6 0 1.814098 -1.637355 -0.224924 12 6 0 1.640466 -1.211107 1.036618 13 6 0 2.108811 0.117012 1.501080 14 6 0 2.469670 1.076790 0.378637 15 6 0 2.924517 0.414801 -0.869354 16 1 0 2.850605 -1.321742 -2.123192 17 1 0 1.454881 -2.620936 -0.562226 18 1 0 1.161283 -1.844491 1.798762 19 1 0 1.301970 0.591185 2.123022 20 1 0 1.557571 1.690976 0.124640 21 1 0 3.567821 1.014822 -1.529535 22 1 0 3.254247 1.794504 0.736598 23 1 0 2.989921 -0.035113 2.183336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1922232 0.4905255 0.4495661 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 433.0402302901 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999340 -0.034036 -0.012191 0.003630 Ang= -4.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.935757036881E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9980 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 0.000139179 0.000457497 -0.000025376 2 6 -0.000020581 0.000111665 -0.001308264 3 6 0.003487889 -0.003713748 0.006705679 4 6 0.000046787 0.000395750 -0.000381682 5 8 -0.000819806 0.000786259 -0.002446377 6 1 0.000407450 -0.000413478 0.000578860 7 1 -0.003649389 0.002661128 -0.004102030 8 8 0.000240027 -0.000322872 0.000983919 9 8 0.000002392 -0.000111757 0.000152450 10 6 0.000992033 -0.000704897 0.000891903 11 6 -0.000893803 -0.000094202 -0.003709667 12 6 0.000241406 -0.000749211 0.000638207 13 6 0.000382377 0.000342292 0.000338352 14 6 -0.000423900 -0.000194903 0.000233761 15 6 -0.000125875 0.001978646 -0.000688949 16 1 -0.000355251 0.000344784 -0.000334097 17 1 0.000250082 0.000114812 0.000105315 18 1 0.000275845 -0.000485133 0.001091357 19 1 0.000998035 0.000343487 0.000129973 20 1 -0.000447020 0.000588811 0.000301599 21 1 -0.000136987 -0.001365599 0.001734599 22 1 0.000450584 0.000156703 -0.000506836 23 1 -0.001041473 -0.000126036 -0.000382693 ------------------------------------------------------------------- Cartesian Forces: Max 0.006705679 RMS 0.001488057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002436599 RMS 0.000604216 Search for a saddle point. Step number 38 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19862 0.00075 0.00251 0.01360 0.01895 Eigenvalues --- 0.02180 0.02649 0.02875 0.03279 0.03469 Eigenvalues --- 0.04077 0.04183 0.04630 0.04755 0.05149 Eigenvalues --- 0.05715 0.06437 0.07156 0.07869 0.07903 Eigenvalues --- 0.08602 0.09049 0.10067 0.11218 0.12073 Eigenvalues --- 0.12659 0.13817 0.14460 0.15160 0.15882 Eigenvalues --- 0.18045 0.18668 0.21389 0.23338 0.24967 Eigenvalues --- 0.25766 0.29297 0.31478 0.31870 0.32646 Eigenvalues --- 0.32876 0.33054 0.35695 0.36181 0.36352 Eigenvalues --- 0.36789 0.37529 0.38468 0.39382 0.41543 Eigenvalues --- 0.41758 0.43602 0.46050 0.49216 0.57423 Eigenvalues --- 0.67799 0.74219 0.77900 0.85238 1.18577 Eigenvalues --- 1.20108 2.23667 8.74436 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 0.53439 0.49628 0.44013 -0.20214 -0.18089 A15 A16 D22 A14 D23 1 -0.17339 0.17063 -0.13939 0.12722 -0.11722 RFO step: Lambda0=1.683773217D-06 Lambda=-5.47810479D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.06682888 RMS(Int)= 0.00739103 Iteration 2 RMS(Cart)= 0.01622744 RMS(Int)= 0.00007358 Iteration 3 RMS(Cart)= 0.00003906 RMS(Int)= 0.00007310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82880 -0.00003 0.00000 0.00021 0.00021 2.82901 R2 2.66592 -0.00046 0.00000 -0.00014 -0.00014 2.66579 R3 2.29905 -0.00001 0.00000 -0.00001 -0.00001 2.29904 R4 2.54863 0.00081 0.00000 0.00003 0.00003 2.54866 R5 2.06055 -0.00001 0.00000 -0.00001 -0.00001 2.06054 R6 2.82912 0.00024 0.00000 0.00011 0.00011 2.82924 R7 2.05493 0.00206 0.00000 0.00085 0.00085 2.05578 R8 2.66339 -0.00034 0.00000 0.00010 0.00010 2.66349 R9 2.29983 0.00008 0.00000 0.00001 0.00001 2.29985 R10 8.09579 0.00019 0.00000 0.28081 0.28081 8.37660 R11 2.74008 0.00039 0.00000 -0.00071 -0.00064 2.73944 R12 2.53719 0.00119 0.00000 -0.00028 -0.00024 2.53695 R13 2.07688 0.00021 0.00000 0.00017 0.00017 2.07706 R14 2.53767 0.00056 0.00000 -0.00031 -0.00026 2.53741 R15 2.07891 -0.00013 0.00000 -0.00003 -0.00003 2.07887 R16 2.80226 0.00094 0.00000 -0.00043 -0.00046 2.80180 R17 2.08012 0.00000 0.00000 0.00022 0.00022 2.08034 R18 2.87292 0.00042 0.00000 0.00021 0.00014 2.87306 R19 2.12344 0.00086 0.00000 0.00009 0.00009 2.12353 R20 2.12539 0.00003 0.00000 0.00016 0.00016 2.12556 R21 2.80457 -0.00003 0.00000 -0.00087 -0.00091 2.80366 R22 2.13268 0.00003 0.00000 0.00020 0.00020 2.13288 R23 2.12021 0.00002 0.00000 0.00083 0.00083 2.12104 R24 2.07844 -0.00001 0.00000 0.00048 0.00048 2.07892 A1 1.88935 0.00001 0.00000 0.00001 0.00001 1.88936 A2 2.35317 -0.00004 0.00000 -0.00025 -0.00025 2.35292 A3 2.04060 0.00003 0.00000 0.00024 0.00024 2.04084 A4 1.88471 -0.00007 0.00000 -0.00003 -0.00003 1.88469 A5 2.12672 -0.00029 0.00000 0.00001 0.00001 2.12673 A6 2.27174 0.00036 0.00000 0.00002 0.00002 2.27176 A7 1.88355 -0.00026 0.00000 0.00000 0.00000 1.88355 A8 2.27090 0.00069 0.00000 0.00013 0.00012 2.27102 A9 2.12195 -0.00024 0.00000 0.00025 0.00025 2.12219 A10 1.88977 -0.00001 0.00000 -0.00005 -0.00005 1.88972 A11 2.34940 0.00017 0.00000 0.00047 0.00047 2.34988 A12 2.04367 -0.00017 0.00000 -0.00040 -0.00040 2.04327 A13 1.87344 0.00040 0.00000 0.00009 0.00009 1.87352 A14 1.42908 0.00087 0.00000 -0.08011 -0.08011 1.34897 A15 1.54778 0.00087 0.00000 0.03263 0.03268 1.58045 A16 1.46244 -0.00053 0.00000 0.01532 0.01535 1.47779 A17 1.73575 -0.00002 0.00000 -0.05297 -0.05300 1.68275 A18 2.09670 0.00050 0.00000 0.00117 0.00094 2.09765 A19 2.04912 -0.00016 0.00000 0.00016 0.00038 2.04950 A20 2.13680 -0.00035 0.00000 -0.00114 -0.00115 2.13565 A21 2.10508 -0.00065 0.00000 0.00057 0.00060 2.10569 A22 2.04712 0.00061 0.00000 -0.00012 -0.00014 2.04698 A23 2.12894 0.00007 0.00000 -0.00017 -0.00019 2.12874 A24 2.13849 0.00019 0.00000 0.00221 0.00213 2.14062 A25 2.12244 0.00002 0.00000 -0.00064 -0.00060 2.12184 A26 2.02192 -0.00021 0.00000 -0.00152 -0.00148 2.02044 A27 1.99231 0.00029 0.00000 0.00479 0.00457 1.99688 A28 1.90130 -0.00001 0.00000 -0.00274 -0.00267 1.89863 A29 1.89261 -0.00021 0.00000 -0.00031 -0.00024 1.89237 A30 1.88881 0.00006 0.00000 0.00058 0.00065 1.88945 A31 1.92549 -0.00032 0.00000 -0.00156 -0.00151 1.92398 A32 1.85860 0.00020 0.00000 -0.00118 -0.00121 1.85738 A33 1.99544 -0.00023 0.00000 0.00511 0.00487 2.00031 A34 1.89431 0.00020 0.00000 0.00169 0.00174 1.89605 A35 1.91163 -0.00015 0.00000 -0.00235 -0.00227 1.90936 A36 1.87673 0.00007 0.00000 0.00050 0.00055 1.87729 A37 1.91698 0.00022 0.00000 -0.00498 -0.00489 1.91208 A38 1.86380 -0.00010 0.00000 -0.00014 -0.00017 1.86363 A39 2.12694 0.00004 0.00000 0.00480 0.00471 2.13164 A40 2.12911 -0.00016 0.00000 -0.00272 -0.00267 2.12644 A41 2.02713 0.00012 0.00000 -0.00209 -0.00204 2.02509 D1 0.02172 -0.00013 0.00000 -0.00155 -0.00155 0.02017 D2 -3.12315 -0.00047 0.00000 -0.00043 -0.00043 -3.12358 D3 -3.13344 0.00016 0.00000 -0.00186 -0.00186 -3.13530 D4 0.00487 -0.00017 0.00000 -0.00074 -0.00074 0.00413 D5 -0.06722 0.00060 0.00000 0.00110 0.00110 -0.06612 D6 3.08517 0.00036 0.00000 0.00135 0.00135 3.08652 D7 0.03051 -0.00038 0.00000 0.00131 0.00131 0.03182 D8 -2.98509 -0.00214 0.00000 -0.00214 -0.00213 -2.98722 D9 -3.10744 -0.00001 0.00000 0.00006 0.00006 -3.10737 D10 0.16015 -0.00176 0.00000 -0.00338 -0.00338 0.15677 D11 -0.07326 0.00078 0.00000 -0.00066 -0.00066 -0.07392 D12 3.03856 -0.00004 0.00000 0.00021 0.00021 3.03878 D13 2.95529 0.00244 0.00000 0.00242 0.00242 2.95771 D14 -0.21608 0.00162 0.00000 0.00330 0.00330 -0.21278 D15 -1.65571 0.00002 0.00000 -0.05979 -0.05979 -1.71550 D16 1.62669 -0.00196 0.00000 -0.06362 -0.06362 1.56307 D17 0.08539 -0.00082 0.00000 -0.00032 -0.00032 0.08507 D18 -3.03240 -0.00017 0.00000 -0.00103 -0.00103 -3.03343 D19 0.24967 0.00042 0.00000 0.00748 0.00797 0.25764 D20 -1.85352 -0.00001 0.00000 0.01226 0.01200 -1.84151 D21 2.30175 0.00041 0.00000 0.01015 0.00992 2.31166 D22 -1.60749 0.00071 0.00000 -0.02583 -0.02579 -1.63328 D23 1.60142 0.00011 0.00000 -0.03047 -0.03045 1.57097 D24 -0.17557 0.00056 0.00000 0.01107 0.01108 -0.16449 D25 3.03334 -0.00004 0.00000 0.00643 0.00643 3.03977 D26 2.93095 0.00030 0.00000 0.01689 0.01689 2.94784 D27 -0.14333 -0.00030 0.00000 0.01225 0.01224 -0.13109 D28 1.38233 0.00063 0.00000 0.06098 0.06099 1.44332 D29 -1.75456 0.00091 0.00000 0.06244 0.06244 -1.69212 D30 -0.09843 0.00001 0.00000 0.01399 0.01400 -0.08443 D31 3.04786 0.00029 0.00000 0.01545 0.01545 3.06331 D32 3.08005 0.00028 0.00000 0.00784 0.00787 3.08792 D33 -0.05684 0.00056 0.00000 0.00930 0.00931 -0.04752 D34 0.08036 -0.00077 0.00000 -0.00815 -0.00814 0.07222 D35 -3.03250 -0.00066 0.00000 -0.01019 -0.01020 -3.04270 D36 -3.13176 -0.00012 0.00000 -0.00328 -0.00327 -3.13503 D37 0.03856 0.00000 0.00000 -0.00532 -0.00532 0.03324 D38 0.25798 0.00042 0.00000 -0.01760 -0.01762 0.24036 D39 2.37108 0.00068 0.00000 -0.01565 -0.01568 2.35540 D40 -1.89603 0.00080 0.00000 -0.01867 -0.01866 -1.91469 D41 -2.91080 0.00032 0.00000 -0.01566 -0.01567 -2.92647 D42 -0.79770 0.00058 0.00000 -0.01370 -0.01373 -0.81142 D43 1.21838 0.00070 0.00000 -0.01673 -0.01671 1.20167 D44 -0.48733 0.00013 0.00000 0.03925 0.03925 -0.44807 D45 1.60734 0.00022 0.00000 0.04441 0.04440 1.65174 D46 -2.64706 0.00012 0.00000 0.04391 0.04393 -2.60313 D47 -2.60735 -0.00009 0.00000 0.03916 0.03918 -2.56817 D48 -0.51268 0.00000 0.00000 0.04433 0.04433 -0.46836 D49 1.51611 -0.00010 0.00000 0.04382 0.04386 1.55996 D50 1.64880 -0.00018 0.00000 0.04111 0.04109 1.68989 D51 -2.53973 -0.00010 0.00000 0.04628 0.04624 -2.49349 D52 -0.51093 -0.00019 0.00000 0.04577 0.04577 -0.46517 D53 0.43042 -0.00036 0.00000 -0.03906 -0.03907 0.39135 D54 -2.71561 -0.00063 0.00000 -0.04044 -0.04044 -2.75605 D55 -1.67404 -0.00052 0.00000 -0.04481 -0.04479 -1.71883 D56 1.46311 -0.00079 0.00000 -0.04619 -0.04617 1.41695 D57 2.58728 -0.00056 0.00000 -0.04230 -0.04233 2.54495 D58 -0.55875 -0.00083 0.00000 -0.04368 -0.04370 -0.60246 Item Value Threshold Converged? Maximum Force 0.002437 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.261936 0.001800 NO RMS Displacement 0.070393 0.001200 NO Predicted change in Energy=-2.782241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941396 -0.857199 6.573434 2 6 0 -0.466025 -1.355519 6.682959 3 6 0 -1.189442 -0.420643 7.332302 4 6 0 -0.287158 0.737040 7.627541 5 8 0 1.016187 0.399004 7.210897 6 1 0 -0.767808 -2.321262 6.276481 7 1 0 -2.206441 -0.462949 7.716219 8 8 0 -0.447299 1.847400 8.099353 9 8 0 1.969620 -1.291669 6.089584 10 6 0 -2.714455 1.619964 3.836491 11 6 0 -1.386396 1.208746 3.425827 12 6 0 -0.328511 2.010627 3.627849 13 6 0 -0.429739 3.301632 4.349864 14 6 0 -1.727080 3.491064 5.119614 15 6 0 -2.877962 2.718774 4.590265 16 1 0 -3.562944 1.016972 3.483562 17 1 0 -1.297347 0.250040 2.893703 18 1 0 0.670163 1.755713 3.241098 19 1 0 0.424684 3.378229 5.075709 20 1 0 -1.562781 3.167810 6.188450 21 1 0 -3.876279 3.096476 4.856657 22 1 0 -1.987990 4.582364 5.147628 23 1 0 -0.292304 4.135682 3.607816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497047 0.000000 3 C 2.303678 1.348693 0.000000 4 C 2.272022 2.302831 1.497168 0.000000 5 O 1.410673 2.356697 2.356132 1.409457 0.000000 6 H 2.270031 1.090393 2.214698 3.377809 3.384615 7 H 3.371983 2.212093 1.087873 2.265278 3.373966 8 O 3.401728 3.502172 2.506623 1.217026 2.242542 9 O 1.216602 2.507696 3.504670 3.402061 2.241596 10 C 5.195425 4.691622 4.325556 4.587307 5.176393 11 C 4.426531 4.246345 4.237245 4.368665 4.555748 12 C 4.302739 4.547917 4.513895 4.197770 4.152562 13 C 4.911227 5.209002 4.829846 4.164208 4.324518 14 C 5.304879 5.246300 4.526200 3.993460 4.632473 15 C 5.595358 5.176550 4.497310 4.456970 5.235784 16 H 5.774851 5.045370 4.744791 5.289773 5.936610 17 H 4.447288 4.198497 4.490280 4.864861 4.900285 18 H 4.243270 4.776724 4.993256 4.603807 4.209476 19 H 4.522060 5.077892 4.704152 3.740915 3.712773 20 H 4.756028 4.680589 3.784807 3.099490 3.919535 21 H 6.464431 5.897921 5.071295 5.111412 6.062592 22 H 6.340589 6.319183 5.517296 4.881529 5.548212 23 H 5.936815 6.296028 5.952878 5.263933 5.353233 6 7 8 9 10 6 H 0.000000 7 H 2.756054 0.000000 8 O 4.561067 2.929008 0.000000 9 O 2.930615 4.557653 4.442344 0.000000 10 C 5.027548 4.432707 4.833602 5.957734 0.000000 11 C 4.579283 4.677018 4.809534 4.960900 1.449650 12 C 5.096419 5.134196 4.476059 4.716642 2.426701 13 C 5.953408 5.353604 4.021661 5.466440 2.882964 14 C 6.003471 4.754614 3.635699 6.122170 2.474333 15 C 5.718219 4.510641 4.356731 6.467663 1.342495 16 H 5.172715 4.684618 5.630486 6.536852 1.099132 17 H 4.281960 4.958977 5.511164 4.823235 2.184888 18 H 5.282331 5.764028 4.985957 4.369096 3.439267 19 H 5.945426 5.352547 3.499459 5.022223 3.805437 20 H 5.547038 3.991339 2.576689 5.689867 3.042020 21 H 6.405495 4.861580 4.881923 7.412858 2.137910 22 H 7.100930 5.665737 4.308879 7.145225 3.320037 23 H 7.002856 6.456803 5.043229 6.382133 3.499706 11 12 13 14 15 11 C 0.000000 12 C 1.342739 0.000000 13 C 2.479760 1.482649 0.000000 14 C 2.862508 2.524491 1.520360 0.000000 15 C 2.420923 2.815567 2.528104 1.483634 0.000000 16 H 2.185742 3.386698 3.973301 3.488293 2.142457 17 H 1.100092 2.139458 3.490754 3.955197 3.386933 18 H 2.136056 1.100867 2.197502 3.505288 3.916240 19 H 3.272427 2.129305 1.123725 2.155168 3.402647 20 H 3.391331 3.069067 2.163814 1.128671 2.117907 21 H 3.436614 3.908414 3.489637 2.200887 1.100119 22 H 3.835077 3.417226 2.169066 1.122406 2.139082 23 H 3.130034 2.125458 1.124795 2.181663 3.107807 16 17 18 19 20 16 H 0.000000 17 H 2.463543 0.000000 18 H 4.303919 2.501766 0.000000 19 H 4.900167 4.184747 2.461426 0.000000 20 H 3.992890 4.408990 3.958149 2.287463 0.000000 21 H 2.511554 4.313499 5.007776 4.315745 2.670400 22 H 4.238114 4.932160 4.323262 2.697426 1.806953 23 H 4.520937 4.076553 2.593276 1.800699 3.034891 21 22 23 21 H 0.000000 22 H 2.420365 0.000000 23 H 3.935027 2.333645 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513739 -0.703069 0.143756 2 6 0 -2.211242 -0.483996 -1.305952 3 6 0 -1.608097 0.716046 -1.428776 4 6 0 -1.457450 1.298364 -0.057746 5 8 0 -2.085206 0.433448 0.861172 6 1 0 -2.467905 -1.223100 -2.065431 7 1 0 -1.353385 1.284603 -2.320591 8 8 0 -0.915141 2.289050 0.395677 9 8 0 -3.031340 -1.597301 0.786063 10 6 0 2.475112 -0.706252 -1.306688 11 6 0 1.783560 -1.609905 -0.408550 12 6 0 1.676115 -1.325751 0.899371 13 6 0 2.166197 -0.054720 1.484648 14 6 0 2.492320 1.022963 0.463014 15 6 0 2.851162 0.510624 -0.882316 16 1 0 2.696288 -1.070349 -2.319905 17 1 0 1.410488 -2.554215 -0.831985 18 1 0 1.236182 -2.041739 1.610517 19 1 0 1.383211 0.347652 2.183066 20 1 0 1.590726 1.691355 0.343532 21 1 0 3.440258 1.189860 -1.516245 22 1 0 3.324010 1.667539 0.853666 23 1 0 3.069995 -0.279020 2.115523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1756716 0.4952237 0.4558144 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 433.2185186713 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998721 -0.048453 -0.014353 0.001560 Ang= -5.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.938747626048E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9980 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 0.000048351 0.000523007 -0.000078109 2 6 -0.000080778 0.000090325 -0.001174820 3 6 0.003719174 -0.003089302 0.006345994 4 6 0.000052834 0.000338492 -0.000324768 5 8 -0.001014502 0.000548202 -0.002354192 6 1 0.000468938 -0.000365613 0.000545853 7 1 -0.003639188 0.002301861 -0.003968599 8 8 0.000325994 -0.000273648 0.000977637 9 8 0.000020152 -0.000106880 0.000155446 10 6 0.001053748 -0.000785461 0.001058071 11 6 -0.000929252 -0.000040548 -0.003582556 12 6 0.000190534 -0.000608652 0.000471600 13 6 0.000330647 0.000192926 0.000360195 14 6 -0.000454392 -0.000062145 0.000328581 15 6 -0.000344985 0.001769136 -0.000795393 16 1 -0.000309123 0.000309254 -0.000294376 17 1 0.000271147 0.000084400 0.000134895 18 1 0.000277430 -0.000467540 0.001024608 19 1 0.001010459 0.000354541 0.000246889 20 1 -0.000433969 0.000428844 0.000157021 21 1 0.000014814 -0.001095690 0.001523458 22 1 0.000467786 0.000146023 -0.000307464 23 1 -0.001045819 -0.000191531 -0.000449969 ------------------------------------------------------------------- Cartesian Forces: Max 0.006345994 RMS 0.001417815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002343264 RMS 0.000566821 Search for a saddle point. Step number 39 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19868 0.00086 0.00251 0.01360 0.01895 Eigenvalues --- 0.02179 0.02651 0.02873 0.03271 0.03465 Eigenvalues --- 0.04076 0.04182 0.04629 0.04757 0.05139 Eigenvalues --- 0.05711 0.06442 0.07152 0.07878 0.07905 Eigenvalues --- 0.08604 0.09049 0.10068 0.11217 0.12076 Eigenvalues --- 0.12658 0.13820 0.14476 0.15163 0.15889 Eigenvalues --- 0.18044 0.18717 0.21479 0.23495 0.25002 Eigenvalues --- 0.25794 0.29299 0.31478 0.31884 0.32652 Eigenvalues --- 0.32892 0.33064 0.35712 0.36187 0.36361 Eigenvalues --- 0.36809 0.37537 0.38478 0.39470 0.41575 Eigenvalues --- 0.41771 0.43627 0.46098 0.49239 0.57431 Eigenvalues --- 0.67982 0.74283 0.77919 0.85269 1.18578 Eigenvalues --- 1.20108 2.24114 8.75004 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 -0.53312 -0.49394 -0.44436 0.20308 0.18174 A15 A16 D22 A14 D23 1 0.17303 -0.17001 0.14042 -0.12620 0.11839 RFO step: Lambda0=1.598762524D-06 Lambda=-4.23869540D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.06859176 RMS(Int)= 0.00760772 Iteration 2 RMS(Cart)= 0.01688004 RMS(Int)= 0.00006472 Iteration 3 RMS(Cart)= 0.00003883 RMS(Int)= 0.00006419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82901 -0.00009 0.00000 0.00016 0.00016 2.82917 R2 2.66579 -0.00053 0.00000 -0.00021 -0.00022 2.66557 R3 2.29904 -0.00001 0.00000 0.00001 0.00001 2.29906 R4 2.54866 0.00075 0.00000 -0.00004 -0.00003 2.54863 R5 2.06054 -0.00001 0.00000 -0.00004 -0.00004 2.06051 R6 2.82924 0.00023 0.00000 0.00017 0.00017 2.82941 R7 2.05578 0.00177 0.00000 0.00046 0.00046 2.05625 R8 2.66349 -0.00036 0.00000 -0.00006 -0.00006 2.66343 R9 2.29985 0.00009 0.00000 -0.00002 -0.00002 2.29983 R10 8.37660 0.00011 0.00000 0.28255 0.28255 8.65915 R11 2.73944 0.00034 0.00000 -0.00063 -0.00057 2.73888 R12 2.53695 0.00111 0.00000 -0.00019 -0.00017 2.53678 R13 2.07706 0.00016 0.00000 0.00015 0.00015 2.07721 R14 2.53741 0.00043 0.00000 -0.00040 -0.00036 2.53705 R15 2.07887 -0.00012 0.00000 -0.00014 -0.00014 2.07873 R16 2.80180 0.00082 0.00000 -0.00023 -0.00026 2.80155 R17 2.08034 0.00000 0.00000 0.00016 0.00016 2.08050 R18 2.87306 0.00041 0.00000 0.00039 0.00032 2.87339 R19 2.12353 0.00095 0.00000 0.00024 0.00024 2.12377 R20 2.12556 0.00003 0.00000 0.00015 0.00015 2.12571 R21 2.80366 -0.00001 0.00000 -0.00051 -0.00055 2.80311 R22 2.13288 -0.00004 0.00000 0.00003 0.00003 2.13291 R23 2.12104 0.00003 0.00000 0.00071 0.00071 2.12175 R24 2.07892 -0.00002 0.00000 0.00037 0.00037 2.07930 A1 1.88936 0.00001 0.00000 -0.00008 -0.00008 1.88928 A2 2.35292 -0.00004 0.00000 -0.00020 -0.00020 2.35272 A3 2.04084 0.00003 0.00000 0.00027 0.00028 2.04111 A4 1.88469 -0.00005 0.00000 0.00002 0.00003 1.88471 A5 2.12673 -0.00031 0.00000 0.00013 0.00012 2.12686 A6 2.27176 0.00036 0.00000 -0.00015 -0.00015 2.27162 A7 1.88355 -0.00026 0.00000 0.00011 0.00011 1.88366 A8 2.27102 0.00062 0.00000 -0.00018 -0.00020 2.27083 A9 2.12219 -0.00019 0.00000 0.00100 0.00098 2.12318 A10 1.88972 -0.00004 0.00000 -0.00014 -0.00014 1.88958 A11 2.34988 0.00020 0.00000 0.00065 0.00065 2.35052 A12 2.04327 -0.00017 0.00000 -0.00046 -0.00046 2.04281 A13 1.87352 0.00042 0.00000 0.00042 0.00041 1.87394 A14 1.34897 0.00085 0.00000 -0.07692 -0.07692 1.27204 A15 1.58045 0.00082 0.00000 0.03121 0.03123 1.61168 A16 1.47779 -0.00060 0.00000 0.01323 0.01322 1.49102 A17 1.68275 0.00009 0.00000 -0.05051 -0.05052 1.63223 A18 2.09765 0.00054 0.00000 0.00120 0.00099 2.09864 A19 2.04950 -0.00022 0.00000 0.00013 0.00034 2.04984 A20 2.13565 -0.00033 0.00000 -0.00114 -0.00117 2.13449 A21 2.10569 -0.00063 0.00000 0.00029 0.00031 2.10600 A22 2.04698 0.00061 0.00000 0.00028 0.00026 2.04725 A23 2.12874 0.00005 0.00000 -0.00021 -0.00022 2.12852 A24 2.14062 0.00017 0.00000 0.00191 0.00185 2.14247 A25 2.12184 0.00001 0.00000 -0.00065 -0.00062 2.12122 A26 2.02044 -0.00018 0.00000 -0.00121 -0.00117 2.01927 A27 1.99688 0.00034 0.00000 0.00424 0.00405 2.00092 A28 1.89863 -0.00002 0.00000 -0.00224 -0.00218 1.89645 A29 1.89237 -0.00025 0.00000 -0.00044 -0.00038 1.89198 A30 1.88945 0.00003 0.00000 0.00056 0.00062 1.89008 A31 1.92398 -0.00033 0.00000 -0.00165 -0.00160 1.92238 A32 1.85738 0.00024 0.00000 -0.00083 -0.00086 1.85653 A33 2.00031 -0.00027 0.00000 0.00410 0.00388 2.00419 A34 1.89605 0.00020 0.00000 0.00208 0.00213 1.89819 A35 1.90936 -0.00013 0.00000 -0.00231 -0.00224 1.90712 A36 1.87729 0.00004 0.00000 -0.00026 -0.00021 1.87707 A37 1.91208 0.00028 0.00000 -0.00421 -0.00413 1.90795 A38 1.86363 -0.00011 0.00000 0.00051 0.00049 1.86412 A39 2.13164 -0.00003 0.00000 0.00431 0.00422 2.13586 A40 2.12644 -0.00002 0.00000 -0.00172 -0.00167 2.12477 A41 2.02509 0.00005 0.00000 -0.00260 -0.00255 2.02253 D1 0.02017 -0.00008 0.00000 -0.00253 -0.00253 0.01765 D2 -3.12358 -0.00043 0.00000 -0.00121 -0.00121 -3.12479 D3 -3.13530 0.00016 0.00000 -0.00269 -0.00269 -3.13800 D4 0.00413 -0.00018 0.00000 -0.00137 -0.00137 0.00275 D5 -0.06612 0.00055 0.00000 0.00387 0.00387 -0.06225 D6 3.08652 0.00036 0.00000 0.00400 0.00400 3.09052 D7 0.03182 -0.00042 0.00000 0.00018 0.00018 0.03199 D8 -2.98722 -0.00207 0.00000 -0.00873 -0.00873 -2.99595 D9 -3.10737 -0.00003 0.00000 -0.00129 -0.00129 -3.10866 D10 0.15677 -0.00168 0.00000 -0.01019 -0.01019 0.14658 D11 -0.07392 0.00080 0.00000 0.00224 0.00224 -0.07167 D12 3.03878 0.00001 0.00000 0.00431 0.00431 3.04308 D13 2.95771 0.00234 0.00000 0.01014 0.01015 2.96786 D14 -0.21278 0.00156 0.00000 0.01221 0.01221 -0.20057 D15 -1.71550 0.00013 0.00000 -0.05419 -0.05418 -1.76969 D16 1.56307 -0.00172 0.00000 -0.06407 -0.06407 1.49900 D17 0.08507 -0.00080 0.00000 -0.00377 -0.00377 0.08130 D18 -3.03343 -0.00018 0.00000 -0.00544 -0.00544 -3.03887 D19 0.25764 0.00052 0.00000 0.00608 0.00650 0.26414 D20 -1.84151 0.00003 0.00000 0.00864 0.00845 -1.83306 D21 2.31166 0.00041 0.00000 0.00680 0.00657 2.31824 D22 -1.63328 0.00081 0.00000 -0.02419 -0.02417 -1.65745 D23 1.57097 0.00019 0.00000 -0.03072 -0.03071 1.54026 D24 -0.16449 0.00056 0.00000 0.00929 0.00930 -0.15518 D25 3.03977 -0.00005 0.00000 0.00276 0.00276 3.04253 D26 2.94784 0.00030 0.00000 0.01647 0.01648 2.96432 D27 -0.13109 -0.00031 0.00000 0.00994 0.00994 -0.12115 D28 1.44332 0.00043 0.00000 0.05980 0.05980 1.50313 D29 -1.69212 0.00075 0.00000 0.06047 0.06047 -1.63165 D30 -0.08443 -0.00010 0.00000 0.01589 0.01590 -0.06852 D31 3.06331 0.00021 0.00000 0.01657 0.01657 3.07988 D32 3.08792 0.00017 0.00000 0.00831 0.00834 3.09626 D33 -0.04752 0.00048 0.00000 0.00899 0.00900 -0.03852 D34 0.07222 -0.00066 0.00000 -0.00886 -0.00886 0.06336 D35 -3.04270 -0.00064 0.00000 -0.01154 -0.01155 -3.05425 D36 -3.13503 0.00000 0.00000 -0.00200 -0.00199 -3.13701 D37 0.03324 0.00002 0.00000 -0.00468 -0.00468 0.02856 D38 0.24036 0.00031 0.00000 -0.01476 -0.01478 0.22558 D39 2.35540 0.00056 0.00000 -0.01283 -0.01286 2.34254 D40 -1.91469 0.00070 0.00000 -0.01524 -0.01523 -1.92992 D41 -2.92647 0.00030 0.00000 -0.01222 -0.01223 -2.93870 D42 -0.81142 0.00054 0.00000 -0.01029 -0.01031 -0.82173 D43 1.20167 0.00068 0.00000 -0.01270 -0.01268 1.18899 D44 -0.44807 0.00014 0.00000 0.03665 0.03666 -0.41141 D45 1.65174 0.00015 0.00000 0.04053 0.04052 1.69226 D46 -2.60313 0.00006 0.00000 0.04104 0.04106 -2.56207 D47 -2.56817 -0.00008 0.00000 0.03630 0.03631 -2.53186 D48 -0.46836 -0.00006 0.00000 0.04017 0.04017 -0.42819 D49 1.55996 -0.00016 0.00000 0.04068 0.04070 1.60067 D50 1.68989 -0.00020 0.00000 0.03787 0.03786 1.72774 D51 -2.49349 -0.00018 0.00000 0.04175 0.04172 -2.45177 D52 -0.46517 -0.00027 0.00000 0.04225 0.04225 -0.42291 D53 0.39135 -0.00028 0.00000 -0.03876 -0.03877 0.35258 D54 -2.75605 -0.00057 0.00000 -0.03940 -0.03940 -2.79545 D55 -1.71883 -0.00039 0.00000 -0.04386 -0.04385 -1.76268 D56 1.41695 -0.00068 0.00000 -0.04450 -0.04448 1.37247 D57 2.54495 -0.00043 0.00000 -0.04213 -0.04216 2.50279 D58 -0.60246 -0.00072 0.00000 -0.04277 -0.04278 -0.64524 Item Value Threshold Converged? Maximum Force 0.002343 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.255348 0.001800 NO RMS Displacement 0.072149 0.001200 NO Predicted change in Energy=-2.260154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895055 -0.841163 6.534573 2 6 0 -0.470803 -1.418664 6.740296 3 6 0 -1.211655 -0.509066 7.405649 4 6 0 -0.366534 0.708896 7.615701 5 8 0 0.928189 0.437405 7.129420 6 1 0 -0.735552 -2.413032 6.379665 7 1 0 -2.203760 -0.598074 7.843606 8 8 0 -0.565471 1.820608 8.069186 9 8 0 1.919122 -1.229483 6.004828 10 6 0 -2.681189 1.618633 3.861766 11 6 0 -1.357774 1.228648 3.417804 12 6 0 -0.306847 2.044280 3.598734 13 6 0 -0.408586 3.335727 4.319608 14 6 0 -1.699911 3.526575 5.099396 15 6 0 -2.844981 2.716991 4.615978 16 1 0 -3.527747 0.996159 3.539071 17 1 0 -1.266436 0.271005 2.884312 18 1 0 0.688107 1.799519 3.195930 19 1 0 0.452218 3.415434 5.037731 20 1 0 -1.517283 3.247875 6.177779 21 1 0 -3.842989 3.067746 4.918709 22 1 0 -1.982339 4.613196 5.088278 23 1 0 -0.278747 4.169080 3.575289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497130 0.000000 3 C 2.303755 1.348675 0.000000 4 C 2.272251 2.302980 1.497258 0.000000 5 O 1.410559 2.356606 2.356065 1.409426 0.000000 6 H 2.270165 1.090373 2.214589 3.377927 3.384547 7 H 3.372731 2.212194 1.088119 2.266166 3.375112 8 O 3.401940 3.502542 2.507034 1.217017 2.242193 9 O 1.216608 2.507677 3.504720 3.402418 2.241690 10 C 5.097452 4.732538 4.386997 4.503030 5.010037 11 C 4.367334 4.339808 4.352460 4.344541 4.430326 12 C 4.288298 4.678491 4.672350 4.233537 4.071008 13 C 4.904280 5.335526 4.995098 4.215002 4.252327 14 C 5.279272 5.353377 4.673713 4.006120 4.535513 15 C 5.507208 5.220450 4.566997 4.378754 5.074516 16 H 5.648890 5.042233 4.751884 5.166691 5.749624 17 H 4.385586 4.284464 4.588464 4.836074 4.781738 18 H 4.261756 4.925678 5.163370 4.672911 4.169573 19 H 4.533791 5.207610 4.876188 3.826439 3.670200 20 H 4.760977 4.815406 3.964300 3.136599 3.845087 21 H 6.351350 5.900652 5.089437 4.992362 5.879632 22 H 6.334129 6.434069 5.674657 4.923642 5.484037 23 H 5.936135 6.424721 6.117762 5.320292 5.292819 6 7 8 9 10 6 H 0.000000 7 H 2.755510 0.000000 8 O 4.561482 2.930000 0.000000 9 O 2.930628 4.558282 4.442728 0.000000 10 C 5.136112 4.582224 4.713751 5.819565 0.000000 11 C 4.735147 4.862132 4.755368 4.844909 1.449351 12 C 5.271147 5.347827 4.483510 4.632683 2.426491 13 C 6.115470 5.578172 4.047164 5.394380 2.884918 14 C 6.152073 4.979686 3.607898 6.044608 2.476868 15 C 5.820432 4.671017 4.233712 6.340366 1.342406 16 H 5.242891 4.777399 5.475102 6.379797 1.099212 17 H 4.438850 5.121375 5.456698 4.704983 2.184730 18 H 5.468872 5.975972 5.031951 4.310470 3.439217 19 H 6.097754 5.570943 3.573357 4.966119 3.798635 20 H 5.718193 4.247064 2.553519 5.646727 3.061539 21 H 6.467572 4.967930 4.714126 7.269646 2.137016 22 H 7.251899 5.898999 4.323410 7.085080 3.310608 23 H 7.169197 6.682062 5.078645 6.314884 3.515476 11 12 13 14 15 11 C 0.000000 12 C 1.342549 0.000000 13 C 2.480724 1.482514 0.000000 14 C 2.867975 2.527808 1.520530 0.000000 15 C 2.421275 2.815928 2.531144 1.483342 0.000000 16 H 2.185759 3.387671 3.976429 3.489786 2.141766 17 H 1.100016 2.139091 3.491204 3.961469 3.387229 18 H 2.135592 1.100951 2.196662 3.508353 3.916760 19 H 3.268374 2.127665 1.123850 2.155879 3.396649 20 H 3.423475 3.092777 2.165578 1.128688 2.117508 21 H 3.436756 3.910770 3.496550 2.199080 1.100316 22 H 3.825667 3.409596 2.167828 1.122780 2.136074 23 H 3.136119 2.125115 1.124875 2.180693 3.126844 16 17 18 19 20 16 H 0.000000 17 H 2.463349 0.000000 18 H 4.305411 2.500739 0.000000 19 H 4.892750 4.180720 2.461516 0.000000 20 H 4.009360 4.446527 3.981571 2.281824 0.000000 21 H 2.508835 4.312674 5.010709 4.310900 2.650776 22 H 4.227445 4.921850 4.316138 2.713716 1.807593 23 H 4.541447 4.080192 2.587187 1.800285 3.025813 21 22 23 21 H 0.000000 22 H 2.424704 0.000000 23 H 3.965039 2.321336 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.470049 -0.732058 0.133369 2 6 0 -2.348584 -0.310777 -1.298123 3 6 0 -1.768579 0.906487 -1.326221 4 6 0 -1.451992 1.298758 0.083630 5 8 0 -1.956846 0.302490 0.943313 6 1 0 -2.695529 -0.943363 -2.115666 7 1 0 -1.620673 1.593528 -2.156943 8 8 0 -0.864186 2.230301 0.601162 9 8 0 -2.904385 -1.714933 0.703844 10 6 0 2.377306 -0.524115 -1.429938 11 6 0 1.754601 -1.548137 -0.614932 12 6 0 1.719603 -1.431838 0.722113 13 6 0 2.231925 -0.238466 1.437120 14 6 0 2.512949 0.961853 0.547023 15 6 0 2.768179 0.635084 -0.877191 16 1 0 2.529940 -0.747728 -2.495287 17 1 0 1.366756 -2.438069 -1.132263 18 1 0 1.323726 -2.237104 1.360017 19 1 0 1.478551 0.066601 2.213264 20 1 0 1.623919 1.656318 0.582807 21 1 0 3.294538 1.405813 -1.459958 22 1 0 3.387451 1.532484 0.959651 23 1 0 3.162503 -0.532096 1.996718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1624239 0.5013377 0.4609900 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 433.5047252493 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998303 -0.055942 -0.016090 -0.001762 Ang= -6.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.941240426033E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9980 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 -0.000046444 0.000573672 -0.000092975 2 6 -0.000083501 0.000028374 -0.000999219 3 6 0.003838118 -0.002351921 0.005662184 4 6 0.000042326 0.000233786 -0.000271661 5 8 -0.001051046 0.000277079 -0.002128066 6 1 0.000520459 -0.000316112 0.000469648 7 1 -0.003627000 0.001917108 -0.003584860 8 8 0.000384570 -0.000207405 0.000938685 9 8 0.000017339 -0.000090155 0.000149229 10 6 0.001050608 -0.000881196 0.001311582 11 6 -0.001017110 -0.000000784 -0.003380808 12 6 0.000221542 -0.000376353 0.000357656 13 6 0.000301272 0.000051476 0.000457164 14 6 -0.000461933 -0.000111952 0.000286748 15 6 -0.000470162 0.001684645 -0.000941428 16 1 -0.000271475 0.000282005 -0.000274532 17 1 0.000254207 0.000058285 0.000094003 18 1 0.000283275 -0.000422423 0.000941425 19 1 0.000972409 0.000336127 0.000291854 20 1 -0.000358303 0.000314700 0.000043083 21 1 0.000087194 -0.000886141 0.001262733 22 1 0.000444145 0.000133080 -0.000106161 23 1 -0.001030492 -0.000245897 -0.000486284 ------------------------------------------------------------------- Cartesian Forces: Max 0.005662184 RMS 0.001311160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002109884 RMS 0.000522532 Search for a saddle point. Step number 40 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19873 0.00101 0.00251 0.01360 0.01895 Eigenvalues --- 0.02179 0.02652 0.02871 0.03262 0.03462 Eigenvalues --- 0.04076 0.04182 0.04629 0.04759 0.05128 Eigenvalues --- 0.05709 0.06448 0.07149 0.07886 0.07907 Eigenvalues --- 0.08605 0.09046 0.10067 0.11216 0.12078 Eigenvalues --- 0.12657 0.13826 0.14490 0.15166 0.15897 Eigenvalues --- 0.18043 0.18759 0.21555 0.23640 0.25033 Eigenvalues --- 0.25815 0.29302 0.31479 0.31896 0.32657 Eigenvalues --- 0.32906 0.33074 0.35728 0.36191 0.36368 Eigenvalues --- 0.36827 0.37544 0.38488 0.39547 0.41603 Eigenvalues --- 0.41784 0.43649 0.46142 0.49261 0.57438 Eigenvalues --- 0.68144 0.74339 0.77938 0.85294 1.18578 Eigenvalues --- 1.20109 2.24496 8.75462 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 -0.53198 -0.49167 -0.44825 0.20396 0.18249 A15 A16 D22 A14 D23 1 0.17276 -0.16946 0.14126 -0.12524 0.11941 RFO step: Lambda0=1.161903149D-06 Lambda=-2.71161017D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.971 Iteration 1 RMS(Cart)= 0.06828154 RMS(Int)= 0.00788479 Iteration 2 RMS(Cart)= 0.01769127 RMS(Int)= 0.00005217 Iteration 3 RMS(Cart)= 0.00003857 RMS(Int)= 0.00005155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82917 -0.00013 0.00000 0.00032 0.00032 2.82948 R2 2.66557 -0.00059 0.00000 -0.00044 -0.00045 2.66512 R3 2.29906 -0.00002 0.00000 0.00003 0.00003 2.29908 R4 2.54863 0.00072 0.00000 0.00001 0.00002 2.54864 R5 2.06051 0.00001 0.00000 -0.00004 -0.00004 2.06047 R6 2.82941 0.00020 0.00000 0.00015 0.00016 2.82956 R7 2.05625 0.00165 0.00000 0.00048 0.00048 2.05673 R8 2.66343 -0.00032 0.00000 -0.00011 -0.00011 2.66332 R9 2.29983 0.00010 0.00000 -0.00005 -0.00005 2.29978 R10 8.65915 0.00009 0.00000 0.28520 0.28520 8.94435 R11 2.73888 0.00029 0.00000 -0.00080 -0.00075 2.73813 R12 2.53678 0.00094 0.00000 -0.00011 -0.00010 2.53668 R13 2.07721 0.00013 0.00000 0.00009 0.00009 2.07730 R14 2.53705 0.00041 0.00000 -0.00011 -0.00008 2.53697 R15 2.07873 -0.00008 0.00000 -0.00025 -0.00025 2.07848 R16 2.80155 0.00062 0.00000 0.00018 0.00017 2.80171 R17 2.08050 0.00001 0.00000 0.00010 0.00010 2.08059 R18 2.87339 0.00034 0.00000 0.00034 0.00029 2.87367 R19 2.12377 0.00096 0.00000 0.00023 0.00023 2.12399 R20 2.12571 0.00002 0.00000 0.00011 0.00011 2.12581 R21 2.80311 -0.00004 0.00000 -0.00057 -0.00061 2.80250 R22 2.13291 -0.00009 0.00000 -0.00012 -0.00012 2.13280 R23 2.12175 0.00002 0.00000 0.00061 0.00061 2.12236 R24 2.07930 -0.00001 0.00000 0.00033 0.00033 2.07962 A1 1.88928 0.00004 0.00000 0.00012 0.00011 1.88939 A2 2.35272 -0.00005 0.00000 -0.00046 -0.00045 2.35226 A3 2.04111 0.00002 0.00000 0.00034 0.00034 2.04145 A4 1.88471 -0.00005 0.00000 -0.00022 -0.00022 1.88450 A5 2.12686 -0.00033 0.00000 -0.00009 -0.00009 2.12676 A6 2.27162 0.00038 0.00000 0.00031 0.00031 2.27192 A7 1.88366 -0.00027 0.00000 0.00034 0.00032 1.88397 A8 2.27083 0.00059 0.00000 -0.00004 -0.00008 2.27075 A9 2.12318 -0.00018 0.00000 0.00111 0.00108 2.12425 A10 1.88958 -0.00003 0.00000 -0.00012 -0.00012 1.88946 A11 2.35052 0.00019 0.00000 0.00058 0.00058 2.35110 A12 2.04281 -0.00017 0.00000 -0.00039 -0.00040 2.04241 A13 1.87394 0.00038 0.00000 0.00055 0.00054 1.87448 A14 1.27204 0.00116 0.00000 -0.07182 -0.07182 1.20022 A15 1.61168 0.00082 0.00000 0.02834 0.02834 1.64003 A16 1.49102 -0.00068 0.00000 0.01087 0.01085 1.50186 A17 1.63223 0.00018 0.00000 -0.04611 -0.04611 1.58613 A18 2.09864 0.00057 0.00000 0.00128 0.00111 2.09975 A19 2.04984 -0.00026 0.00000 0.00024 0.00041 2.05025 A20 2.13449 -0.00031 0.00000 -0.00136 -0.00140 2.13309 A21 2.10600 -0.00060 0.00000 -0.00001 0.00000 2.10600 A22 2.04725 0.00057 0.00000 0.00074 0.00072 2.04796 A23 2.12852 0.00006 0.00000 -0.00029 -0.00031 2.12821 A24 2.14247 0.00011 0.00000 0.00150 0.00145 2.14392 A25 2.12122 0.00004 0.00000 -0.00032 -0.00029 2.12093 A26 2.01927 -0.00014 0.00000 -0.00113 -0.00111 2.01816 A27 2.00092 0.00037 0.00000 0.00329 0.00315 2.00407 A28 1.89645 -0.00004 0.00000 -0.00188 -0.00184 1.89461 A29 1.89198 -0.00028 0.00000 -0.00055 -0.00051 1.89148 A30 1.89008 0.00003 0.00000 0.00083 0.00088 1.89095 A31 1.92238 -0.00035 0.00000 -0.00191 -0.00188 1.92050 A32 1.85653 0.00026 0.00000 0.00000 -0.00002 1.85651 A33 2.00419 -0.00025 0.00000 0.00326 0.00309 2.00728 A34 1.89819 0.00016 0.00000 0.00164 0.00168 1.89987 A35 1.90712 -0.00011 0.00000 -0.00168 -0.00162 1.90550 A36 1.87707 0.00004 0.00000 -0.00006 -0.00002 1.87705 A37 1.90795 0.00029 0.00000 -0.00375 -0.00369 1.90426 A38 1.86412 -0.00012 0.00000 0.00050 0.00047 1.86459 A39 2.13586 -0.00010 0.00000 0.00352 0.00343 2.13929 A40 2.12477 0.00003 0.00000 -0.00201 -0.00197 2.12280 A41 2.02253 0.00007 0.00000 -0.00152 -0.00148 2.02106 D1 0.01765 -0.00002 0.00000 -0.00414 -0.00414 0.01350 D2 -3.12479 -0.00036 0.00000 -0.00252 -0.00252 -3.12731 D3 -3.13800 0.00016 0.00000 -0.00388 -0.00388 3.14131 D4 0.00275 -0.00017 0.00000 -0.00226 -0.00226 0.00049 D5 -0.06225 0.00048 0.00000 0.00738 0.00739 -0.05487 D6 3.09052 0.00034 0.00000 0.00718 0.00719 3.09771 D7 0.03199 -0.00045 0.00000 -0.00069 -0.00069 0.03130 D8 -2.99595 -0.00187 0.00000 -0.01519 -0.01518 -3.01113 D9 -3.10866 -0.00007 0.00000 -0.00250 -0.00250 -3.11116 D10 0.14658 -0.00149 0.00000 -0.01699 -0.01699 0.12959 D11 -0.07167 0.00078 0.00000 0.00533 0.00533 -0.06634 D12 3.04308 0.00009 0.00000 0.00868 0.00868 3.05176 D13 2.96786 0.00211 0.00000 0.01826 0.01827 2.98612 D14 -0.20057 0.00142 0.00000 0.02161 0.02161 -0.17896 D15 -1.76969 0.00024 0.00000 -0.04702 -0.04702 -1.81671 D16 1.49900 -0.00135 0.00000 -0.06318 -0.06318 1.43582 D17 0.08130 -0.00074 0.00000 -0.00781 -0.00781 0.07348 D18 -3.03887 -0.00020 0.00000 -0.01050 -0.01050 -3.04937 D19 0.26414 0.00057 0.00000 0.00415 0.00449 0.26863 D20 -1.83306 0.00006 0.00000 0.00481 0.00468 -1.82838 D21 2.31824 0.00040 0.00000 0.00336 0.00315 2.32139 D22 -1.65745 0.00089 0.00000 -0.02128 -0.02127 -1.67872 D23 1.54026 0.00030 0.00000 -0.03006 -0.03007 1.51019 D24 -0.15518 0.00058 0.00000 0.00779 0.00780 -0.14738 D25 3.04253 -0.00002 0.00000 -0.00100 -0.00099 3.04154 D26 2.96432 0.00028 0.00000 0.01593 0.01595 2.98027 D27 -0.12115 -0.00031 0.00000 0.00715 0.00715 -0.11400 D28 1.50313 0.00028 0.00000 0.05562 0.05562 1.55875 D29 -1.63165 0.00062 0.00000 0.05761 0.05761 -1.57405 D30 -0.06852 -0.00023 0.00000 0.01650 0.01651 -0.05202 D31 3.07988 0.00012 0.00000 0.01849 0.01849 3.09837 D32 3.09626 0.00008 0.00000 0.00792 0.00794 3.10420 D33 -0.03852 0.00043 0.00000 0.00992 0.00992 -0.02860 D34 0.06336 -0.00055 0.00000 -0.01002 -0.01001 0.05334 D35 -3.05425 -0.00060 0.00000 -0.01271 -0.01272 -3.06697 D36 -3.13701 0.00009 0.00000 -0.00078 -0.00077 -3.13779 D37 0.02856 0.00004 0.00000 -0.00347 -0.00347 0.02509 D38 0.22558 0.00019 0.00000 -0.01047 -0.01049 0.21509 D39 2.34254 0.00045 0.00000 -0.00858 -0.00860 2.33394 D40 -1.92992 0.00059 0.00000 -0.00987 -0.00986 -1.93978 D41 -2.93870 0.00025 0.00000 -0.00792 -0.00792 -2.94662 D42 -0.82173 0.00050 0.00000 -0.00603 -0.00604 -0.82777 D43 1.18899 0.00065 0.00000 -0.00731 -0.00730 1.18169 D44 -0.41141 0.00013 0.00000 0.03172 0.03172 -0.37969 D45 1.69226 0.00014 0.00000 0.03502 0.03502 1.72728 D46 -2.56207 0.00002 0.00000 0.03560 0.03562 -2.52644 D47 -2.53186 -0.00008 0.00000 0.03133 0.03133 -2.50053 D48 -0.42819 -0.00008 0.00000 0.03463 0.03463 -0.39356 D49 1.60067 -0.00020 0.00000 0.03521 0.03524 1.63590 D50 1.72774 -0.00023 0.00000 0.03190 0.03189 1.75963 D51 -2.45177 -0.00022 0.00000 0.03520 0.03518 -2.41659 D52 -0.42291 -0.00034 0.00000 0.03579 0.03579 -0.38713 D53 0.35258 -0.00016 0.00000 -0.03603 -0.03604 0.31654 D54 -2.79545 -0.00049 0.00000 -0.03792 -0.03792 -2.83337 D55 -1.76268 -0.00024 0.00000 -0.04021 -0.04020 -1.80288 D56 1.37247 -0.00057 0.00000 -0.04209 -0.04208 1.33040 D57 2.50279 -0.00026 0.00000 -0.03882 -0.03884 2.46396 D58 -0.64524 -0.00059 0.00000 -0.04070 -0.04071 -0.68595 Item Value Threshold Converged? Maximum Force 0.002110 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.242105 0.001800 NO RMS Displacement 0.072037 0.001200 NO Predicted change in Energy=-1.518945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841648 -0.826229 6.494773 2 6 0 -0.471937 -1.477956 6.797505 3 6 0 -1.226862 -0.594532 7.482049 4 6 0 -0.446985 0.677295 7.609639 5 8 0 0.828990 0.471084 7.047788 6 1 0 -0.695099 -2.497226 6.481032 7 1 0 -2.190464 -0.726190 7.970610 8 8 0 -0.683803 1.786113 8.051804 9 8 0 1.855927 -1.170032 5.917531 10 6 0 -2.646499 1.618727 3.884528 11 6 0 -1.328805 1.248612 3.408958 12 6 0 -0.285085 2.077570 3.569584 13 6 0 -0.388504 3.370707 4.287365 14 6 0 -1.673145 3.560776 5.078596 15 6 0 -2.810514 2.716269 4.639790 16 1 0 -3.489987 0.977704 3.591280 17 1 0 -1.234512 0.290751 2.876642 18 1 0 0.706498 1.841992 3.153086 19 1 0 0.479525 3.456703 4.996193 20 1 0 -1.471818 3.323473 6.163471 21 1 0 -3.806137 3.039807 4.979104 22 1 0 -1.978118 4.640722 5.033064 23 1 0 -0.270228 4.202154 3.538915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497298 0.000000 3 C 2.303721 1.348684 0.000000 4 C 2.272462 2.303321 1.497341 0.000000 5 O 1.410322 2.356652 2.355981 1.409366 0.000000 6 H 2.270245 1.090353 2.214735 3.378298 3.384513 7 H 3.373694 2.212388 1.088373 2.267111 3.376710 8 O 3.402305 3.503184 2.507391 1.216993 2.241850 9 O 1.216622 2.507613 3.504640 3.402829 2.241727 10 C 4.995834 4.775311 4.456012 4.427258 4.837595 11 C 4.305588 4.432905 4.471873 4.330097 4.301362 12 C 4.272974 4.805846 4.830576 4.278906 3.989971 13 C 4.898999 5.460521 5.160617 4.277312 4.184500 14 C 5.251243 5.457689 4.821031 4.027917 4.436732 15 C 5.415583 5.264617 4.641960 4.308560 4.907677 16 H 5.517926 5.041703 4.767783 5.049488 5.554969 17 H 4.318444 4.368411 4.689729 4.813614 4.657147 18 H 4.278380 5.068783 5.330521 4.748464 4.130750 19 H 4.551964 5.338620 5.050123 3.926020 3.639380 20 H 4.762553 4.945248 4.141186 3.184956 3.769862 21 H 6.232607 5.902004 5.111342 4.876995 5.688778 22 H 6.322596 6.543703 5.828362 4.969091 5.415242 23 H 5.937845 6.551545 6.282647 5.387641 5.238450 6 7 8 9 10 6 H 0.000000 7 H 2.755273 0.000000 8 O 4.562286 2.930579 0.000000 9 O 2.930309 4.559102 4.443438 0.000000 10 C 5.243173 4.733146 4.609380 5.672928 0.000000 11 C 4.885747 5.044896 4.718152 4.720730 1.448955 12 C 5.438144 5.555230 4.509348 4.543535 2.426109 13 C 6.272066 5.796371 4.095013 5.321017 2.886217 14 C 6.294664 5.197061 3.601137 5.961435 2.478865 15 C 5.919940 4.830046 4.126733 6.205773 1.342356 16 H 5.313870 4.875505 5.331461 6.213132 1.099262 17 H 4.588618 5.281717 5.414951 4.575118 2.184735 18 H 5.645221 6.180331 5.092494 4.246838 3.439105 19 H 6.247700 5.785551 3.671642 4.914267 3.792886 20 H 5.880874 4.492436 2.559344 5.596960 3.078898 21 H 6.526338 5.073681 4.556556 7.117749 2.135959 22 H 7.395475 6.121929 4.351647 7.017623 3.301260 23 H 7.329275 6.900421 5.135607 6.248098 3.527068 11 12 13 14 15 11 C 0.000000 12 C 1.342507 0.000000 13 C 2.481744 1.482602 0.000000 14 C 2.872693 2.530559 1.520683 0.000000 15 C 2.421658 2.816216 2.533500 1.483021 0.000000 16 H 2.185713 3.388447 3.978717 3.490743 2.140950 17 H 1.099886 2.138762 3.491704 3.966619 3.387568 18 H 2.135423 1.101001 2.196039 3.510628 3.917145 19 H 3.265737 2.126464 1.123970 2.156760 3.391109 20 H 3.451499 3.112694 2.166927 1.128627 2.117170 21 H 3.436700 3.912858 3.502600 2.197944 1.100489 22 H 3.816508 3.402628 2.166997 1.123105 2.133323 23 H 3.140205 2.124857 1.124932 2.179486 3.142106 16 17 18 19 20 16 H 0.000000 17 H 2.463693 0.000000 18 H 4.306913 2.500058 0.000000 19 H 4.886332 4.177759 2.460864 0.000000 20 H 4.023905 4.478501 4.000283 2.277724 0.000000 21 H 2.505648 4.311718 5.013280 4.305925 2.632914 22 H 4.216893 4.911757 4.309799 2.728236 1.808122 23 H 4.557046 4.082588 2.583258 1.800413 3.017315 21 22 23 21 H 0.000000 22 H 2.430533 0.000000 23 H 3.990970 2.311214 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417297 -0.775449 0.126963 2 6 0 -2.485030 -0.181267 -1.245722 3 6 0 -1.940309 1.051390 -1.192989 4 6 0 -1.459722 1.283896 0.205942 5 8 0 -1.825232 0.170653 0.989145 6 1 0 -2.918551 -0.723288 -2.086640 7 1 0 -1.901702 1.833761 -1.948609 8 8 0 -0.839607 2.171340 0.761794 9 8 0 -2.758150 -1.834068 0.620231 10 6 0 2.279777 -0.341777 -1.518571 11 6 0 1.732480 -1.467506 -0.788728 12 6 0 1.772473 -1.498481 0.552825 13 6 0 2.305582 -0.380191 1.367275 14 6 0 2.531549 0.915022 0.603182 15 6 0 2.680775 0.759484 -0.864091 16 1 0 2.361660 -0.436923 -2.610642 17 1 0 1.330403 -2.304449 -1.378313 18 1 0 1.424307 -2.376256 1.118949 19 1 0 1.586965 -0.174882 2.206766 20 1 0 1.655805 1.603342 0.785075 21 1 0 3.136430 1.610777 -1.392064 22 1 0 3.441257 1.430969 1.012566 23 1 0 3.265655 -0.717176 1.847038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1533864 0.5079028 0.4639435 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 433.7896337013 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998694 -0.047995 -0.016511 -0.005849 Ang= -5.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.943077724236E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9980 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 -0.000158983 0.000534317 -0.000150265 2 6 0.000020008 0.000079303 -0.000708898 3 6 0.003648034 -0.001652113 0.004667133 4 6 0.000057515 0.000108319 -0.000213131 5 8 -0.000985560 0.000013074 -0.001721298 6 1 0.000522337 -0.000243006 0.000376801 7 1 -0.003433892 0.001505679 -0.003029278 8 8 0.000415173 -0.000120421 0.000835702 9 8 0.000021671 -0.000074240 0.000129050 10 6 0.000943774 -0.000997641 0.001576983 11 6 -0.000825428 0.000134329 -0.003084323 12 6 0.000147990 -0.000116773 0.000257863 13 6 0.000238549 -0.000183560 0.000461681 14 6 -0.000432833 -0.000139916 0.000310714 15 6 -0.000620925 0.001473193 -0.001043473 16 1 -0.000250693 0.000238816 -0.000290593 17 1 0.000202669 0.000043507 -0.000017605 18 1 0.000263811 -0.000386291 0.000841169 19 1 0.000896341 0.000332352 0.000290973 20 1 -0.000312128 0.000194141 -0.000027921 21 1 0.000157032 -0.000596657 0.000981106 22 1 0.000437842 0.000139887 0.000051850 23 1 -0.000952307 -0.000286298 -0.000494241 ------------------------------------------------------------------- Cartesian Forces: Max 0.004667133 RMS 0.001150376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001748446 RMS 0.000476101 Search for a saddle point. Step number 41 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.19875 0.00121 0.00252 0.01360 0.01894 Eigenvalues --- 0.02178 0.02654 0.02868 0.03253 0.03458 Eigenvalues --- 0.04076 0.04181 0.04629 0.04760 0.05117 Eigenvalues --- 0.05709 0.06456 0.07147 0.07893 0.07908 Eigenvalues --- 0.08606 0.09043 0.10067 0.11216 0.12081 Eigenvalues --- 0.12656 0.13833 0.14501 0.15168 0.15903 Eigenvalues --- 0.18041 0.18792 0.21615 0.23765 0.25058 Eigenvalues --- 0.25828 0.29307 0.31479 0.31906 0.32661 Eigenvalues --- 0.32916 0.33082 0.35740 0.36195 0.36373 Eigenvalues --- 0.36841 0.37550 0.38498 0.39610 0.41624 Eigenvalues --- 0.41796 0.43669 0.46179 0.49280 0.57439 Eigenvalues --- 0.68276 0.74385 0.77955 0.85311 1.18579 Eigenvalues --- 1.20109 2.24807 8.75813 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 -0.53098 -0.48957 -0.45168 0.20482 0.18318 A15 A16 D22 A14 D23 1 0.17256 -0.16903 0.14192 -0.12428 0.12032 RFO step: Lambda0=6.052787652D-07 Lambda=-1.29030623D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03870147 RMS(Int)= 0.00055582 Iteration 2 RMS(Cart)= 0.00091764 RMS(Int)= 0.00001037 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82948 -0.00020 0.00000 0.00010 0.00010 2.82959 R2 2.66512 -0.00059 0.00000 -0.00034 -0.00034 2.66478 R3 2.29908 -0.00002 0.00000 0.00002 0.00002 2.29911 R4 2.54864 0.00062 0.00000 -0.00003 -0.00002 2.54862 R5 2.06047 0.00001 0.00000 -0.00003 -0.00003 2.06044 R6 2.82956 0.00016 0.00000 0.00017 0.00017 2.82974 R7 2.05673 0.00153 0.00000 0.00010 0.00010 2.05682 R8 2.66332 -0.00026 0.00000 -0.00018 -0.00018 2.66313 R9 2.29978 0.00011 0.00000 -0.00004 -0.00004 2.29974 R10 8.94435 0.00010 0.00000 0.17116 0.17116 9.11551 R11 2.73813 0.00033 0.00000 -0.00037 -0.00037 2.73776 R12 2.53668 0.00078 0.00000 -0.00003 -0.00003 2.53665 R13 2.07730 0.00013 0.00000 0.00006 0.00006 2.07736 R14 2.53697 0.00025 0.00000 -0.00014 -0.00013 2.53684 R15 2.07848 -0.00001 0.00000 -0.00019 -0.00019 2.07830 R16 2.80171 0.00033 0.00000 0.00026 0.00026 2.80198 R17 2.08059 0.00000 0.00000 -0.00003 -0.00003 2.08056 R18 2.87367 0.00028 0.00000 0.00036 0.00036 2.87403 R19 2.12399 0.00090 0.00000 0.00014 0.00014 2.12414 R20 2.12581 0.00002 0.00000 0.00013 0.00013 2.12594 R21 2.80250 -0.00005 0.00000 0.00006 0.00005 2.80255 R22 2.13280 -0.00012 0.00000 -0.00029 -0.00029 2.13251 R23 2.12236 0.00001 0.00000 0.00024 0.00024 2.12260 R24 2.07962 -0.00001 0.00000 0.00007 0.00007 2.07969 A1 1.88939 0.00002 0.00000 0.00000 0.00000 1.88939 A2 2.35226 -0.00005 0.00000 -0.00027 -0.00027 2.35200 A3 2.04145 0.00003 0.00000 0.00027 0.00027 2.04173 A4 1.88450 0.00002 0.00000 -0.00004 -0.00003 1.88446 A5 2.12676 -0.00035 0.00000 -0.00011 -0.00012 2.12665 A6 2.27192 0.00033 0.00000 0.00015 0.00015 2.27207 A7 1.88397 -0.00030 0.00000 0.00018 0.00017 1.88414 A8 2.27075 0.00054 0.00000 -0.00038 -0.00040 2.27035 A9 2.12425 -0.00014 0.00000 0.00122 0.00120 2.12545 A10 1.88946 -0.00002 0.00000 -0.00009 -0.00010 1.88936 A11 2.35110 0.00017 0.00000 0.00028 0.00028 2.35139 A12 2.04241 -0.00016 0.00000 -0.00013 -0.00014 2.04228 A13 1.87448 0.00033 0.00000 0.00050 0.00049 1.87497 A14 1.20022 0.00175 0.00000 -0.03603 -0.03603 1.16419 A15 1.64003 0.00087 0.00000 0.01241 0.01240 1.65243 A16 1.50186 -0.00079 0.00000 0.00326 0.00325 1.50512 A17 1.58613 0.00028 0.00000 -0.02011 -0.02011 1.56602 A18 2.09975 0.00054 0.00000 0.00090 0.00087 2.10062 A19 2.05025 -0.00029 0.00000 -0.00025 -0.00022 2.05004 A20 2.13309 -0.00026 0.00000 -0.00058 -0.00060 2.13249 A21 2.10600 -0.00054 0.00000 -0.00019 -0.00020 2.10581 A22 2.04796 0.00049 0.00000 0.00065 0.00064 2.04861 A23 2.12821 0.00007 0.00000 -0.00015 -0.00016 2.12805 A24 2.14392 0.00007 0.00000 0.00035 0.00034 2.14426 A25 2.12093 0.00003 0.00000 -0.00008 -0.00008 2.12085 A26 2.01816 -0.00010 0.00000 -0.00024 -0.00024 2.01792 A27 2.00407 0.00043 0.00000 0.00129 0.00126 2.00534 A28 1.89461 -0.00006 0.00000 -0.00011 -0.00010 1.89451 A29 1.89148 -0.00031 0.00000 -0.00090 -0.00090 1.89058 A30 1.89095 0.00002 0.00000 0.00070 0.00071 1.89166 A31 1.92050 -0.00035 0.00000 -0.00149 -0.00148 1.91902 A32 1.85651 0.00026 0.00000 0.00049 0.00049 1.85699 A33 2.00728 -0.00025 0.00000 0.00086 0.00082 2.00810 A34 1.89987 0.00017 0.00000 0.00123 0.00124 1.90111 A35 1.90550 -0.00012 0.00000 -0.00110 -0.00109 1.90441 A36 1.87705 0.00002 0.00000 -0.00018 -0.00017 1.87688 A37 1.90426 0.00031 0.00000 -0.00123 -0.00122 1.90304 A38 1.86459 -0.00013 0.00000 0.00043 0.00043 1.86502 A39 2.13929 -0.00017 0.00000 0.00131 0.00129 2.14059 A40 2.12280 0.00016 0.00000 -0.00038 -0.00037 2.12243 A41 2.02106 0.00001 0.00000 -0.00094 -0.00093 2.02012 D1 0.01350 0.00007 0.00000 -0.00297 -0.00297 0.01053 D2 -3.12731 -0.00024 0.00000 -0.00159 -0.00159 -3.12889 D3 3.14131 0.00015 0.00000 -0.00289 -0.00289 3.13842 D4 0.00049 -0.00016 0.00000 -0.00150 -0.00150 -0.00101 D5 -0.05487 0.00036 0.00000 0.00626 0.00627 -0.04860 D6 3.09771 0.00029 0.00000 0.00620 0.00620 3.10391 D7 0.03130 -0.00046 0.00000 -0.00142 -0.00142 0.02988 D8 -3.01113 -0.00154 0.00000 -0.01353 -0.01353 -3.02466 D9 -3.11116 -0.00011 0.00000 -0.00295 -0.00296 -3.11412 D10 0.12959 -0.00120 0.00000 -0.01507 -0.01507 0.11453 D11 -0.06634 0.00071 0.00000 0.00537 0.00537 -0.06098 D12 3.05176 0.00016 0.00000 0.00832 0.00831 3.06008 D13 2.98612 0.00173 0.00000 0.01616 0.01616 3.00228 D14 -0.17896 0.00119 0.00000 0.01910 0.01911 -0.15985 D15 -1.81671 0.00029 0.00000 -0.02128 -0.02128 -1.83799 D16 1.43582 -0.00092 0.00000 -0.03477 -0.03477 1.40105 D17 0.07348 -0.00063 0.00000 -0.00712 -0.00711 0.06637 D18 -3.04937 -0.00020 0.00000 -0.00947 -0.00947 -3.05884 D19 0.26863 0.00058 0.00000 -0.00014 -0.00008 0.26855 D20 -1.82838 0.00011 0.00000 -0.00068 -0.00069 -1.82907 D21 2.32139 0.00037 0.00000 -0.00146 -0.00151 2.31988 D22 -1.67872 0.00098 0.00000 -0.00820 -0.00820 -1.68692 D23 1.51019 0.00044 0.00000 -0.01555 -0.01556 1.49464 D24 -0.14738 0.00060 0.00000 0.00285 0.00285 -0.14453 D25 3.04154 0.00006 0.00000 -0.00451 -0.00451 3.03703 D26 2.98027 0.00023 0.00000 0.00807 0.00808 2.98835 D27 -0.11400 -0.00031 0.00000 0.00072 0.00072 -0.11328 D28 1.55875 0.00015 0.00000 0.02656 0.02656 1.58531 D29 -1.57405 0.00050 0.00000 0.02791 0.02791 -1.54613 D30 -0.05202 -0.00038 0.00000 0.01032 0.01032 -0.04170 D31 3.09837 -0.00003 0.00000 0.01167 0.01168 3.11005 D32 3.10420 0.00001 0.00000 0.00483 0.00484 3.10903 D33 -0.02860 0.00036 0.00000 0.00619 0.00619 -0.02241 D34 0.05334 -0.00043 0.00000 -0.00819 -0.00819 0.04516 D35 -3.06697 -0.00055 0.00000 -0.00949 -0.00949 -3.07645 D36 -3.13779 0.00015 0.00000 -0.00047 -0.00047 -3.13826 D37 0.02509 0.00002 0.00000 -0.00177 -0.00177 0.02332 D38 0.21509 0.00007 0.00000 0.00070 0.00069 0.21579 D39 2.33394 0.00034 0.00000 0.00239 0.00239 2.33633 D40 -1.93978 0.00046 0.00000 0.00244 0.00244 -1.93734 D41 -2.94662 0.00019 0.00000 0.00193 0.00192 -2.94470 D42 -0.82777 0.00046 0.00000 0.00362 0.00362 -0.82415 D43 1.18169 0.00058 0.00000 0.00367 0.00367 1.18536 D44 -0.37969 0.00013 0.00000 0.01123 0.01124 -0.36845 D45 1.72728 0.00012 0.00000 0.01250 0.01250 1.73978 D46 -2.52644 -0.00001 0.00000 0.01310 0.01310 -2.51334 D47 -2.50053 -0.00010 0.00000 0.00998 0.00998 -2.49055 D48 -0.39356 -0.00011 0.00000 0.01125 0.01125 -0.38231 D49 1.63590 -0.00023 0.00000 0.01185 0.01185 1.64775 D50 1.75963 -0.00024 0.00000 0.00981 0.00981 1.76944 D51 -2.41659 -0.00025 0.00000 0.01108 0.01108 -2.40551 D52 -0.38713 -0.00037 0.00000 0.01168 0.01168 -0.37545 D53 0.31654 -0.00004 0.00000 -0.01715 -0.01715 0.29939 D54 -2.83337 -0.00037 0.00000 -0.01843 -0.01843 -2.85180 D55 -1.80288 -0.00012 0.00000 -0.01916 -0.01916 -1.82203 D56 1.33040 -0.00045 0.00000 -0.02044 -0.02044 1.30996 D57 2.46396 -0.00013 0.00000 -0.01894 -0.01894 2.44501 D58 -0.68595 -0.00046 0.00000 -0.02022 -0.02022 -0.70618 Item Value Threshold Converged? Maximum Force 0.001748 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.137567 0.001800 NO RMS Displacement 0.039118 0.001200 NO Predicted change in Energy=-6.675009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809728 -0.822448 6.472932 2 6 0 -0.470729 -1.510615 6.831989 3 6 0 -1.229727 -0.640298 7.528684 4 6 0 -0.486880 0.657311 7.610496 5 8 0 0.772445 0.484103 7.002108 6 1 0 -0.670841 -2.542093 6.540712 7 1 0 -2.176652 -0.792150 8.043408 8 8 0 -0.740907 1.763269 8.050210 9 8 0 1.814919 -1.144480 5.867879 10 6 0 -2.627799 1.621553 3.891448 11 6 0 -1.312686 1.261363 3.401906 12 6 0 -0.272993 2.096713 3.554775 13 6 0 -0.379892 3.391915 4.268599 14 6 0 -1.660825 3.579255 5.066823 15 6 0 -2.793060 2.717423 4.648834 16 1 0 -3.468677 0.971401 3.610961 17 1 0 -1.215408 0.302542 2.872065 18 1 0 0.718204 1.864671 3.135424 19 1 0 0.492546 3.486087 4.971068 20 1 0 -1.450126 3.360485 6.153655 21 1 0 -3.786677 3.026397 5.007194 22 1 0 -1.977698 4.655181 5.006613 23 1 0 -0.272178 4.220711 3.515525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497353 0.000000 3 C 2.303729 1.348671 0.000000 4 C 2.272649 2.303527 1.497432 0.000000 5 O 1.410139 2.356549 2.355898 1.409269 0.000000 6 H 2.270211 1.090337 2.214783 3.378530 3.384350 7 H 3.374282 2.212216 1.088424 2.267968 3.377914 8 O 3.402677 3.503623 2.507603 1.216972 2.241655 9 O 1.216635 2.507538 3.504617 3.403152 2.241764 10 C 4.945078 4.807309 4.505560 4.398252 4.746753 11 C 4.275291 4.489791 4.544612 4.331174 4.232418 12 C 4.267250 4.877709 4.919200 4.308886 3.946841 13 C 4.902564 5.532994 5.254439 4.319466 4.153953 14 C 5.239825 5.517147 4.904206 4.047984 4.387037 15 C 5.370112 5.294874 4.691678 4.281819 4.820627 16 H 5.451011 5.052041 4.791558 4.998604 5.452014 17 H 4.281707 4.418493 4.751132 4.807218 4.587131 18 H 4.285784 5.144970 5.419414 4.789177 4.106111 19 H 4.573803 5.418298 5.151183 3.990969 3.635295 20 H 4.765061 5.014676 4.236219 3.218289 3.732729 21 H 6.171623 5.908457 5.132306 4.824771 5.588250 22 H 6.318565 6.604544 5.912902 4.998572 5.379887 23 H 5.945606 6.624685 6.375873 5.432560 5.216295 6 7 8 9 10 6 H 0.000000 7 H 2.754607 0.000000 8 O 4.562854 2.931139 0.000000 9 O 2.930022 4.559572 4.444076 0.000000 10 C 5.308883 4.823720 4.568999 5.594190 0.000000 11 C 4.972962 5.148485 4.710156 4.653066 1.448762 12 C 5.531060 5.667210 4.532004 4.496127 2.425744 13 C 6.360787 5.914722 4.133207 5.287133 2.886089 14 C 6.373642 5.313691 3.611738 5.919135 2.479746 15 C 5.978756 4.921401 4.085474 6.134643 1.342340 16 H 5.362459 4.942269 5.270172 6.122664 1.099294 17 H 4.674128 5.372627 5.401116 4.500184 2.184899 18 H 5.739774 6.287066 5.127807 4.209998 3.438955 19 H 6.336892 5.904846 3.737729 4.898478 3.791915 20 H 5.966366 4.619890 2.578955 5.571077 3.086807 21 H 6.562636 5.137322 4.486887 7.036680 2.135760 22 H 7.474095 6.239802 4.376790 6.982965 3.296835 23 H 7.419313 7.018370 5.179005 6.218908 3.527873 11 12 13 14 15 11 C 0.000000 12 C 1.342438 0.000000 13 C 2.482039 1.482741 0.000000 14 C 2.875026 2.531857 1.520871 0.000000 15 C 2.422076 2.816556 2.534344 1.483046 0.000000 16 H 2.185424 3.388492 3.978941 3.491241 2.140615 17 H 1.099787 2.138524 3.491793 3.968905 3.387853 18 H 2.135301 1.100986 2.195990 3.511392 3.917470 19 H 3.266578 2.126569 1.124046 2.157512 3.389674 20 H 3.463716 3.120407 2.167908 1.128476 2.116952 21 H 3.436993 3.914052 3.505040 2.197374 1.100527 22 H 3.812523 3.399943 2.166446 1.123233 2.132540 23 H 3.138998 2.124361 1.125000 2.178608 3.146285 16 17 18 19 20 16 H 0.000000 17 H 2.463852 0.000000 18 H 4.307440 2.499692 0.000000 19 H 4.885164 4.178262 2.459572 0.000000 20 H 4.030827 4.491652 4.006099 2.277776 0.000000 21 H 2.504715 4.311564 5.014686 4.303994 2.624016 22 H 4.212018 4.907428 4.307688 2.733158 1.808391 23 H 4.559027 4.081148 2.583845 1.800856 3.014511 21 22 23 21 H 0.000000 22 H 2.434202 0.000000 23 H 4.000395 2.306709 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386860 -0.804051 0.128533 2 6 0 -2.560399 -0.141695 -1.203095 3 6 0 -2.040233 1.099932 -1.121214 4 6 0 -1.472746 1.272884 0.253686 5 8 0 -1.754899 0.109452 0.997227 6 1 0 -3.039221 -0.650001 -2.040465 7 1 0 -2.060563 1.917073 -1.839916 8 8 0 -0.842588 2.149034 0.816079 9 8 0 -2.672772 -1.894195 0.586839 10 6 0 2.232807 -0.262728 -1.550586 11 6 0 1.727020 -1.427871 -0.853784 12 6 0 1.806011 -1.513403 0.483596 13 6 0 2.351334 -0.423828 1.328565 14 6 0 2.542328 0.905468 0.614745 15 6 0 2.635781 0.817240 -0.862722 16 1 0 2.277739 -0.308265 -2.648017 17 1 0 1.316762 -2.244501 -1.465613 18 1 0 1.481843 -2.417010 1.022649 19 1 0 1.656335 -0.263094 2.197253 20 1 0 1.672696 1.581262 0.860712 21 1 0 3.050615 1.701894 -1.369141 22 1 0 3.466319 1.406326 1.011021 23 1 0 3.329277 -0.769707 1.764020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1504756 0.5104730 0.4637361 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 433.8241535386 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 -0.018217 -0.008666 -0.004999 Ang= -2.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.944055564773E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9980 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 -0.000203401 0.000474177 -0.000145603 2 6 0.000115540 0.000067803 -0.000522339 3 6 0.003411538 -0.001246984 0.003884170 4 6 0.000023648 -0.000003304 -0.000159842 5 8 -0.000830312 -0.000086365 -0.001417350 6 1 0.000493398 -0.000199961 0.000287753 7 1 -0.003252281 0.001298832 -0.002545543 8 8 0.000402503 -0.000059806 0.000721221 9 8 0.000008082 -0.000050026 0.000104405 10 6 0.000797236 -0.001091863 0.001693066 11 6 -0.000706197 0.000161447 -0.002783640 12 6 0.000163777 0.000093678 0.000264391 13 6 0.000158544 -0.000271089 0.000463418 14 6 -0.000379594 -0.000302926 0.000236662 15 6 -0.000559703 0.001456699 -0.001088988 16 1 -0.000266813 0.000229685 -0.000280935 17 1 0.000141478 0.000045978 -0.000127647 18 1 0.000253191 -0.000334660 0.000751132 19 1 0.000792708 0.000308406 0.000244622 20 1 -0.000246767 0.000138450 -0.000030903 21 1 0.000146931 -0.000465988 0.000787475 22 1 0.000395354 0.000128369 0.000128796 23 1 -0.000858861 -0.000290553 -0.000464322 ------------------------------------------------------------------- Cartesian Forces: Max 0.003884170 RMS 0.001025976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002154308 RMS 0.000449697 Search for a saddle point. Step number 42 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.19876 0.00140 0.00262 0.01360 0.01895 Eigenvalues --- 0.02178 0.02654 0.02867 0.03245 0.03456 Eigenvalues --- 0.04077 0.04181 0.04629 0.04761 0.05113 Eigenvalues --- 0.05710 0.06462 0.07146 0.07896 0.07909 Eigenvalues --- 0.08607 0.09040 0.10065 0.11216 0.12082 Eigenvalues --- 0.12654 0.13835 0.14505 0.15162 0.15897 Eigenvalues --- 0.18036 0.18801 0.21632 0.23815 0.25066 Eigenvalues --- 0.25820 0.29309 0.31479 0.31909 0.32662 Eigenvalues --- 0.32916 0.33085 0.35745 0.36196 0.36375 Eigenvalues --- 0.36844 0.37553 0.38502 0.39632 0.41626 Eigenvalues --- 0.41802 0.43674 0.46191 0.49288 0.57426 Eigenvalues --- 0.68312 0.74398 0.77963 0.85310 1.18579 Eigenvalues --- 1.20109 2.24931 8.75941 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 -0.53057 -0.48861 -0.45313 0.20594 0.18398 A15 A16 D22 A14 D23 1 0.17223 -0.16894 0.14235 -0.12306 0.12104 RFO step: Lambda0=3.303112201D-07 Lambda=-1.24572698D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03608512 RMS(Int)= 0.00049146 Iteration 2 RMS(Cart)= 0.00077214 RMS(Int)= 0.00000725 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82959 -0.00021 0.00000 0.00015 0.00015 2.82974 R2 2.66478 -0.00056 0.00000 -0.00040 -0.00041 2.66437 R3 2.29911 -0.00003 0.00000 0.00002 0.00002 2.29913 R4 2.54862 0.00059 0.00000 0.00006 0.00007 2.54869 R5 2.06044 0.00002 0.00000 -0.00001 -0.00001 2.06043 R6 2.82974 0.00011 0.00000 0.00010 0.00011 2.82985 R7 2.05682 0.00152 0.00000 0.00034 0.00034 2.05716 R8 2.66313 -0.00020 0.00000 -0.00019 -0.00019 2.66294 R9 2.29974 0.00012 0.00000 -0.00002 -0.00002 2.29972 R10 9.11551 0.00010 0.00000 0.18478 0.18478 9.30029 R11 2.73776 0.00037 0.00000 -0.00025 -0.00025 2.73751 R12 2.53665 0.00064 0.00000 0.00010 0.00010 2.53676 R13 2.07736 0.00014 0.00000 0.00007 0.00007 2.07743 R14 2.53684 0.00027 0.00000 0.00011 0.00011 2.53695 R15 2.07830 0.00003 0.00000 -0.00020 -0.00020 2.07809 R16 2.80198 0.00013 0.00000 0.00044 0.00044 2.80242 R17 2.08056 0.00001 0.00000 -0.00009 -0.00009 2.08048 R18 2.87403 0.00017 0.00000 0.00013 0.00013 2.87416 R19 2.12414 0.00079 0.00000 -0.00009 -0.00009 2.12405 R20 2.12594 0.00001 0.00000 0.00021 0.00021 2.12616 R21 2.80255 -0.00013 0.00000 -0.00010 -0.00010 2.80245 R22 2.13251 -0.00010 0.00000 -0.00029 -0.00029 2.13222 R23 2.12260 0.00000 0.00000 0.00019 0.00019 2.12279 R24 2.07969 -0.00001 0.00000 0.00005 0.00005 2.07974 A1 1.88939 0.00003 0.00000 0.00011 0.00010 1.88949 A2 2.35200 -0.00004 0.00000 -0.00038 -0.00038 2.35162 A3 2.04173 0.00001 0.00000 0.00028 0.00028 2.04201 A4 1.88446 0.00004 0.00000 -0.00016 -0.00015 1.88431 A5 2.12665 -0.00035 0.00000 -0.00027 -0.00027 2.12638 A6 2.27207 0.00031 0.00000 0.00042 0.00042 2.27249 A7 1.88414 -0.00030 0.00000 0.00023 0.00021 1.88435 A8 2.27035 0.00053 0.00000 -0.00020 -0.00024 2.27011 A9 2.12545 -0.00016 0.00000 0.00104 0.00101 2.12646 A10 1.88936 0.00001 0.00000 -0.00004 -0.00004 1.88933 A11 2.35139 0.00016 0.00000 0.00021 0.00021 2.35159 A12 2.04228 -0.00017 0.00000 -0.00012 -0.00013 2.04215 A13 1.87497 0.00027 0.00000 0.00046 0.00045 1.87542 A14 1.16419 0.00215 0.00000 -0.03069 -0.03069 1.13351 A15 1.65243 0.00092 0.00000 0.00702 0.00702 1.65945 A16 1.50512 -0.00085 0.00000 0.00025 0.00025 1.50536 A17 1.56602 0.00033 0.00000 -0.01170 -0.01170 1.55432 A18 2.10062 0.00047 0.00000 0.00060 0.00059 2.10121 A19 2.05004 -0.00024 0.00000 0.00016 0.00017 2.05021 A20 2.13249 -0.00023 0.00000 -0.00072 -0.00073 2.13176 A21 2.10581 -0.00050 0.00000 -0.00027 -0.00029 2.10552 A22 2.04861 0.00042 0.00000 0.00080 0.00079 2.04940 A23 2.12805 0.00009 0.00000 -0.00020 -0.00021 2.12785 A24 2.14426 0.00004 0.00000 -0.00029 -0.00030 2.14396 A25 2.12085 0.00005 0.00000 0.00034 0.00035 2.12120 A26 2.01792 -0.00009 0.00000 -0.00006 -0.00005 2.01787 A27 2.00534 0.00042 0.00000 0.00025 0.00023 2.00557 A28 1.89451 -0.00008 0.00000 0.00092 0.00092 1.89543 A29 1.89058 -0.00030 0.00000 -0.00141 -0.00141 1.88917 A30 1.89166 0.00003 0.00000 0.00117 0.00117 1.89283 A31 1.91902 -0.00033 0.00000 -0.00178 -0.00178 1.91724 A32 1.85699 0.00025 0.00000 0.00097 0.00097 1.85797 A33 2.00810 -0.00018 0.00000 -0.00006 -0.00008 2.00802 A34 1.90111 0.00015 0.00000 0.00120 0.00121 1.90232 A35 1.90441 -0.00013 0.00000 -0.00100 -0.00099 1.90342 A36 1.87688 0.00002 0.00000 0.00045 0.00046 1.87734 A37 1.90304 0.00026 0.00000 -0.00069 -0.00068 1.90236 A38 1.86502 -0.00013 0.00000 0.00014 0.00013 1.86516 A39 2.14059 -0.00018 0.00000 0.00081 0.00080 2.14138 A40 2.12243 0.00015 0.00000 -0.00091 -0.00090 2.12153 A41 2.02012 0.00002 0.00000 0.00007 0.00008 2.02020 D1 0.01053 0.00011 0.00000 -0.00368 -0.00368 0.00686 D2 -3.12889 -0.00018 0.00000 -0.00194 -0.00194 -3.13083 D3 3.13842 0.00015 0.00000 -0.00326 -0.00326 3.13516 D4 -0.00101 -0.00013 0.00000 -0.00152 -0.00152 -0.00253 D5 -0.04860 0.00028 0.00000 0.00762 0.00762 -0.04098 D6 3.10391 0.00024 0.00000 0.00729 0.00730 3.11120 D7 0.02988 -0.00044 0.00000 -0.00162 -0.00162 0.02826 D8 -3.02466 -0.00128 0.00000 -0.01592 -0.01592 -3.04058 D9 -3.11412 -0.00012 0.00000 -0.00356 -0.00356 -3.11767 D10 0.11453 -0.00097 0.00000 -0.01786 -0.01785 0.09668 D11 -0.06098 0.00064 0.00000 0.00642 0.00642 -0.05455 D12 3.06008 0.00019 0.00000 0.00949 0.00949 3.06957 D13 3.00228 0.00144 0.00000 0.01922 0.01923 3.02151 D14 -0.15985 0.00099 0.00000 0.02229 0.02230 -0.13756 D15 -1.83799 0.00027 0.00000 -0.01621 -0.01621 -1.85421 D16 1.40105 -0.00068 0.00000 -0.03218 -0.03218 1.36887 D17 0.06637 -0.00053 0.00000 -0.00860 -0.00860 0.05777 D18 -3.05884 -0.00018 0.00000 -0.01105 -0.01105 -3.06989 D19 0.26855 0.00055 0.00000 -0.00360 -0.00359 0.26495 D20 -1.82907 0.00015 0.00000 -0.00402 -0.00401 -1.83308 D21 2.31988 0.00037 0.00000 -0.00423 -0.00425 2.31563 D22 -1.68692 0.00102 0.00000 -0.00332 -0.00331 -1.69024 D23 1.49464 0.00054 0.00000 -0.01259 -0.01259 1.48205 D24 -0.14453 0.00059 0.00000 0.00110 0.00111 -0.14342 D25 3.03703 0.00012 0.00000 -0.00817 -0.00817 3.02886 D26 2.98835 0.00019 0.00000 0.00623 0.00624 2.99459 D27 -0.11328 -0.00029 0.00000 -0.00304 -0.00304 -0.11631 D28 1.58531 0.00010 0.00000 0.01867 0.01867 1.60398 D29 -1.54613 0.00045 0.00000 0.02196 0.02196 -1.52417 D30 -0.04170 -0.00045 0.00000 0.01041 0.01041 -0.03129 D31 3.11005 -0.00010 0.00000 0.01370 0.01370 3.12375 D32 3.10903 -0.00003 0.00000 0.00503 0.00503 3.11406 D33 -0.02241 0.00033 0.00000 0.00832 0.00832 -0.01409 D34 0.04516 -0.00035 0.00000 -0.01178 -0.01178 0.03338 D35 -3.07645 -0.00050 0.00000 -0.01165 -0.01165 -3.08811 D36 -3.13826 0.00016 0.00000 -0.00206 -0.00206 -3.14031 D37 0.02332 0.00001 0.00000 -0.00193 -0.00193 0.02139 D38 0.21579 0.00001 0.00000 0.01044 0.01044 0.22622 D39 2.33633 0.00028 0.00000 0.01280 0.01280 2.34913 D40 -1.93734 0.00037 0.00000 0.01369 0.01369 -1.92365 D41 -2.94470 0.00015 0.00000 0.01032 0.01032 -2.93438 D42 -0.82415 0.00042 0.00000 0.01269 0.01269 -0.81147 D43 1.18536 0.00052 0.00000 0.01357 0.01358 1.19893 D44 -0.36845 0.00010 0.00000 0.00065 0.00066 -0.36780 D45 1.73978 0.00011 0.00000 0.00210 0.00210 1.74188 D46 -2.51334 -0.00002 0.00000 0.00238 0.00238 -2.51096 D47 -2.49055 -0.00011 0.00000 -0.00158 -0.00157 -2.49212 D48 -0.38231 -0.00010 0.00000 -0.00013 -0.00013 -0.38244 D49 1.64775 -0.00023 0.00000 0.00015 0.00015 1.64790 D50 1.76944 -0.00025 0.00000 -0.00243 -0.00243 1.76701 D51 -2.40551 -0.00023 0.00000 -0.00098 -0.00098 -2.40650 D52 -0.37545 -0.00037 0.00000 -0.00070 -0.00070 -0.37615 D53 0.29939 0.00006 0.00000 -0.01087 -0.01087 0.28853 D54 -2.85180 -0.00028 0.00000 -0.01399 -0.01398 -2.86578 D55 -1.82203 -0.00003 0.00000 -0.01271 -0.01271 -1.83474 D56 1.30996 -0.00037 0.00000 -0.01583 -0.01582 1.29414 D57 2.44501 -0.00003 0.00000 -0.01276 -0.01276 2.43226 D58 -0.70618 -0.00037 0.00000 -0.01587 -0.01587 -0.72205 Item Value Threshold Converged? Maximum Force 0.002154 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.138558 0.001800 NO RMS Displacement 0.036403 0.001200 NO Predicted change in Energy=-6.474678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779387 -0.825308 6.454686 2 6 0 -0.467961 -1.543124 6.868412 3 6 0 -1.226858 -0.683122 7.577977 4 6 0 -0.517759 0.635277 7.616393 5 8 0 0.721116 0.489306 6.960926 6 1 0 -0.647595 -2.584779 6.600996 7 1 0 -2.157908 -0.850304 8.116729 8 8 0 -0.783800 1.738465 8.055925 9 8 0 1.773030 -1.130065 5.822207 10 6 0 -2.612228 1.628814 3.889587 11 6 0 -1.298180 1.276110 3.392186 12 6 0 -0.261529 2.115689 3.543026 13 6 0 -0.374811 3.414532 4.249703 14 6 0 -1.652001 3.596261 5.055316 15 6 0 -2.779378 2.721828 4.650774 16 1 0 -3.450864 0.972768 3.616057 17 1 0 -1.196748 0.315734 2.866177 18 1 0 0.731501 1.884985 3.127409 19 1 0 0.502290 3.522475 4.944264 20 1 0 -1.433115 3.388524 6.142538 21 1 0 -3.771410 3.016825 5.025026 22 1 0 -1.978747 4.668903 4.987819 23 1 0 -0.282345 4.238501 3.489174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497434 0.000000 3 C 2.303698 1.348707 0.000000 4 C 2.272765 2.303777 1.497490 0.000000 5 O 1.409924 2.356530 2.355832 1.409168 0.000000 6 H 2.270116 1.090333 2.215025 3.378854 3.384216 7 H 3.375014 2.212288 1.088603 2.268783 3.379233 8 O 3.403007 3.504107 2.507752 1.216959 2.241471 9 O 1.216647 2.507430 3.504542 3.403417 2.241777 10 C 4.909735 4.851027 4.568208 4.388963 4.673626 11 C 4.255719 4.552086 4.622178 4.343230 4.175227 12 C 4.267404 4.948507 5.004602 4.341612 3.910595 13 C 4.916337 5.607554 5.347351 4.367985 4.136271 14 C 5.236426 5.576965 4.985748 4.075910 4.349276 15 C 5.338641 5.333890 4.751055 4.273583 4.751254 16 H 5.402399 5.079885 4.835803 4.971891 5.369106 17 H 4.252585 4.472624 4.816605 4.809125 4.524964 18 H 4.291708 5.213995 5.498901 4.824251 4.079692 19 H 4.611005 5.504909 5.254850 4.064072 3.648962 20 H 4.769590 5.077358 4.322191 3.254304 3.703503 21 H 6.125004 5.924861 5.165454 4.793036 5.506256 22 H 6.320234 6.663961 5.993198 5.031304 5.352704 23 H 5.963531 6.699320 6.467828 5.483847 5.207347 6 7 8 9 10 6 H 0.000000 7 H 2.754432 0.000000 8 O 4.563531 2.931484 0.000000 9 O 2.929528 4.560194 4.444698 0.000000 10 C 5.381997 4.921501 4.551214 5.529640 0.000000 11 C 5.062232 5.251864 4.714745 4.596412 1.448630 12 C 5.620910 5.771667 4.558654 4.457467 2.425477 13 C 6.449398 6.026787 4.178971 5.266816 2.885222 14 C 6.450055 5.422189 3.634396 5.887029 2.480283 15 C 6.042181 5.015895 4.067480 6.077315 1.342395 16 H 5.424419 5.025075 5.235643 6.047980 1.099330 17 H 4.760611 5.463677 5.397052 4.432609 2.185207 18 H 5.826364 6.381521 5.158282 4.175793 3.439049 19 H 6.431606 6.021826 3.810400 4.902212 3.794538 20 H 6.042150 4.731852 2.608707 5.549741 3.092357 21 H 6.604534 5.207371 4.443688 6.969433 2.135298 22 H 7.549186 6.346954 4.407792 6.957015 3.293865 23 H 7.508262 7.129372 5.230378 6.203959 3.521242 11 12 13 14 15 11 C 0.000000 12 C 1.342494 0.000000 13 C 2.482095 1.482976 0.000000 14 C 2.876506 2.532297 1.520938 0.000000 15 C 2.422414 2.816749 2.534292 1.482992 0.000000 16 H 2.185448 3.388726 3.978168 3.491430 2.140267 17 H 1.099680 2.138363 3.491744 3.970068 3.388037 18 H 2.135519 1.100940 2.196129 3.510893 3.917552 19 H 3.270595 2.127424 1.123999 2.158414 3.390652 20 H 3.470581 3.122529 2.168757 1.128325 2.117137 21 H 3.437022 3.915052 3.506591 2.197397 1.100552 22 H 3.810545 3.399289 2.165842 1.123334 2.132067 23 H 3.133223 2.123597 1.125113 2.177437 3.144007 16 17 18 19 20 16 H 0.000000 17 H 2.464762 0.000000 18 H 4.308491 2.499787 0.000000 19 H 4.888002 4.181909 2.456597 0.000000 20 H 4.036124 4.498049 4.004647 2.280263 0.000000 21 H 2.503221 4.311079 5.015797 4.304267 2.618132 22 H 4.208357 4.905402 4.307756 2.733448 1.808441 23 H 4.551991 4.075826 2.588010 1.801565 3.014477 21 22 23 21 H 0.000000 22 H 2.438111 0.000000 23 H 4.003112 2.304118 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361020 -0.832533 0.132764 2 6 0 -2.631656 -0.126209 -1.159587 3 6 0 -2.137745 1.124941 -1.061167 4 6 0 -1.493671 1.262793 0.283690 5 8 0 -1.695342 0.062956 0.994657 6 1 0 -3.149659 -0.615501 -1.984869 7 1 0 -2.210764 1.963440 -1.751562 8 8 0 -0.859525 2.137308 0.844112 9 8 0 -2.594463 -1.945316 0.565715 10 6 0 2.201113 -0.210071 -1.571640 11 6 0 1.730527 -1.399381 -0.891479 12 6 0 1.840325 -1.513738 0.441622 13 6 0 2.399116 -0.439391 1.297630 14 6 0 2.553558 0.909983 0.613095 15 6 0 2.602034 0.860713 -0.868285 16 1 0 2.217209 -0.227358 -2.670716 17 1 0 1.312541 -2.205560 -1.511690 18 1 0 1.533463 -2.430635 0.968123 19 1 0 1.731217 -0.310022 2.192364 20 1 0 1.686184 1.570578 0.903600 21 1 0 2.978539 1.767886 -1.364770 22 1 0 3.485217 1.409521 0.993033 23 1 0 3.395198 -0.784570 1.690760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1493036 0.5108060 0.4614831 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 433.6462078254 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.010724 -0.007292 -0.005662 Ang= -1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.944967276743E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9980 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 -0.000246777 0.000383594 -0.000169304 2 6 0.000233654 0.000122206 -0.000253384 3 6 0.002985100 -0.000946950 0.003016521 4 6 0.000000471 -0.000077051 -0.000107515 5 8 -0.000644531 -0.000171740 -0.001066456 6 1 0.000430023 -0.000143547 0.000195961 7 1 -0.002909179 0.001108162 -0.002054814 8 8 0.000368058 -0.000015619 0.000581164 9 8 0.000003074 -0.000029374 0.000071865 10 6 0.000668713 -0.001098784 0.001732268 11 6 -0.000436568 0.000196003 -0.002378092 12 6 0.000072852 0.000271024 0.000227044 13 6 0.000067768 -0.000375329 0.000368428 14 6 -0.000303703 -0.000370393 0.000265036 15 6 -0.000578429 0.001251935 -0.001063383 16 1 -0.000244707 0.000196822 -0.000265188 17 1 0.000065708 0.000055734 -0.000247691 18 1 0.000210268 -0.000293484 0.000632089 19 1 0.000678379 0.000285355 0.000212802 20 1 -0.000207378 0.000064690 -0.000041100 21 1 0.000148073 -0.000249480 0.000577045 22 1 0.000353698 0.000119498 0.000181298 23 1 -0.000714569 -0.000283271 -0.000414593 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016521 RMS 0.000872720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002529240 RMS 0.000425374 Search for a saddle point. Step number 43 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.19876 0.00129 0.00288 0.01360 0.01895 Eigenvalues --- 0.02178 0.02655 0.02866 0.03241 0.03455 Eigenvalues --- 0.04078 0.04181 0.04629 0.04761 0.05111 Eigenvalues --- 0.05712 0.06468 0.07145 0.07898 0.07909 Eigenvalues --- 0.08607 0.09038 0.10064 0.11217 0.12081 Eigenvalues --- 0.12652 0.13837 0.14506 0.15159 0.15897 Eigenvalues --- 0.18033 0.18806 0.21624 0.23836 0.25067 Eigenvalues --- 0.25815 0.29310 0.31479 0.31910 0.32663 Eigenvalues --- 0.32912 0.33086 0.35746 0.36196 0.36375 Eigenvalues --- 0.36841 0.37556 0.38504 0.39635 0.41626 Eigenvalues --- 0.41806 0.43672 0.46193 0.49290 0.57415 Eigenvalues --- 0.68319 0.74393 0.77968 0.85305 1.18580 Eigenvalues --- 1.20109 2.25011 8.76002 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 -0.53027 -0.48794 -0.45393 0.20662 0.18443 A15 A16 D22 A14 D23 1 0.17210 -0.16885 0.14252 -0.12235 0.12149 RFO step: Lambda0=1.555132940D-07 Lambda=-1.01917204D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02819921 RMS(Int)= 0.00026417 Iteration 2 RMS(Cart)= 0.00038680 RMS(Int)= 0.00001089 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82974 -0.00023 0.00000 0.00002 0.00001 2.82975 R2 2.66437 -0.00051 0.00000 -0.00024 -0.00024 2.66413 R3 2.29913 -0.00003 0.00000 0.00001 0.00001 2.29914 R4 2.54869 0.00047 0.00000 0.00000 0.00001 2.54870 R5 2.06043 0.00002 0.00000 -0.00001 -0.00001 2.06043 R6 2.82985 0.00007 0.00000 0.00013 0.00013 2.82998 R7 2.05716 0.00142 0.00000 0.00039 0.00039 2.05755 R8 2.66294 -0.00013 0.00000 -0.00019 -0.00020 2.66275 R9 2.29972 0.00012 0.00000 -0.00002 -0.00002 2.29970 R10 9.30029 0.00009 0.00000 0.17136 0.17136 9.47165 R11 2.73751 0.00039 0.00000 0.00007 0.00008 2.73759 R12 2.53676 0.00052 0.00000 0.00014 0.00015 2.53691 R13 2.07743 0.00014 0.00000 0.00009 0.00009 2.07752 R14 2.53695 0.00015 0.00000 0.00001 0.00001 2.53695 R15 2.07809 0.00008 0.00000 -0.00016 -0.00016 2.07794 R16 2.80242 -0.00007 0.00000 0.00042 0.00041 2.80283 R17 2.08048 0.00001 0.00000 -0.00017 -0.00017 2.08031 R18 2.87416 0.00012 0.00000 0.00014 0.00014 2.87429 R19 2.12405 0.00069 0.00000 -0.00032 -0.00032 2.12373 R20 2.12616 0.00001 0.00000 0.00032 0.00032 2.12648 R21 2.80245 -0.00016 0.00000 0.00038 0.00039 2.80283 R22 2.13222 -0.00009 0.00000 -0.00039 -0.00039 2.13183 R23 2.12279 0.00000 0.00000 0.00005 0.00005 2.12284 R24 2.07974 0.00000 0.00000 -0.00009 -0.00009 2.07965 A1 1.88949 0.00002 0.00000 -0.00003 -0.00003 1.88946 A2 2.35162 -0.00003 0.00000 -0.00018 -0.00018 2.35144 A3 2.04201 0.00001 0.00000 0.00021 0.00022 2.04223 A4 1.88431 0.00009 0.00000 0.00004 0.00004 1.88435 A5 2.12638 -0.00034 0.00000 -0.00016 -0.00016 2.12621 A6 2.27249 0.00025 0.00000 0.00011 0.00011 2.27260 A7 1.88435 -0.00030 0.00000 0.00006 0.00005 1.88440 A8 2.27011 0.00050 0.00000 -0.00031 -0.00034 2.26977 A9 2.12646 -0.00016 0.00000 0.00100 0.00098 2.12743 A10 1.88933 0.00002 0.00000 -0.00001 -0.00001 1.88932 A11 2.35159 0.00014 0.00000 0.00009 0.00009 2.35168 A12 2.04215 -0.00016 0.00000 -0.00005 -0.00005 2.04210 A13 1.87542 0.00021 0.00000 0.00038 0.00036 1.87578 A14 1.13351 0.00253 0.00000 -0.01916 -0.01916 1.11434 A15 1.65945 0.00097 0.00000 -0.00175 -0.00175 1.65770 A16 1.50536 -0.00092 0.00000 -0.00441 -0.00441 1.50096 A17 1.55432 0.00037 0.00000 0.00199 0.00199 1.55630 A18 2.10121 0.00042 0.00000 0.00044 0.00042 2.10163 A19 2.05021 -0.00023 0.00000 -0.00023 -0.00022 2.04998 A20 2.13176 -0.00019 0.00000 -0.00020 -0.00019 2.13157 A21 2.10552 -0.00044 0.00000 -0.00039 -0.00044 2.10508 A22 2.04940 0.00034 0.00000 0.00069 0.00069 2.05009 A23 2.12785 0.00012 0.00000 -0.00004 -0.00004 2.12781 A24 2.14396 0.00003 0.00000 -0.00122 -0.00127 2.14269 A25 2.12120 0.00003 0.00000 0.00048 0.00050 2.12170 A26 2.01787 -0.00006 0.00000 0.00071 0.00073 2.01860 A27 2.00557 0.00041 0.00000 -0.00103 -0.00109 2.00447 A28 1.89543 -0.00009 0.00000 0.00253 0.00255 1.89798 A29 1.88917 -0.00028 0.00000 -0.00187 -0.00185 1.88732 A30 1.89283 0.00003 0.00000 0.00139 0.00140 1.89423 A31 1.91724 -0.00029 0.00000 -0.00173 -0.00172 1.91552 A32 1.85797 0.00022 0.00000 0.00091 0.00090 1.85887 A33 2.00802 -0.00016 0.00000 -0.00149 -0.00153 2.00649 A34 1.90232 0.00017 0.00000 0.00167 0.00168 1.90400 A35 1.90342 -0.00014 0.00000 -0.00129 -0.00128 1.90214 A36 1.87734 0.00001 0.00000 0.00067 0.00068 1.87802 A37 1.90236 0.00024 0.00000 0.00029 0.00030 1.90266 A38 1.86516 -0.00012 0.00000 0.00031 0.00030 1.86546 A39 2.14138 -0.00021 0.00000 -0.00026 -0.00027 2.14111 A40 2.12153 0.00024 0.00000 0.00031 0.00031 2.12184 A41 2.02020 -0.00003 0.00000 -0.00008 -0.00008 2.02013 D1 0.00686 0.00016 0.00000 -0.00275 -0.00275 0.00411 D2 -3.13083 -0.00011 0.00000 -0.00104 -0.00104 -3.13187 D3 3.13516 0.00015 0.00000 -0.00235 -0.00235 3.13282 D4 -0.00253 -0.00012 0.00000 -0.00064 -0.00064 -0.00316 D5 -0.04098 0.00018 0.00000 0.00616 0.00616 -0.03482 D6 3.11120 0.00019 0.00000 0.00585 0.00585 3.11705 D7 0.02826 -0.00041 0.00000 -0.00165 -0.00166 0.02661 D8 -3.04058 -0.00100 0.00000 -0.01373 -0.01373 -3.05430 D9 -3.11767 -0.00012 0.00000 -0.00356 -0.00356 -3.12123 D10 0.09668 -0.00071 0.00000 -0.01563 -0.01563 0.08105 D11 -0.05455 0.00055 0.00000 0.00554 0.00554 -0.04901 D12 3.06957 0.00020 0.00000 0.00802 0.00801 3.07758 D13 3.02151 0.00111 0.00000 0.01636 0.01636 3.03787 D14 -0.13756 0.00077 0.00000 0.01883 0.01883 -0.11872 D15 -1.85421 0.00020 0.00000 -0.00896 -0.00896 -1.86317 D16 1.36887 -0.00045 0.00000 -0.02244 -0.02244 1.34643 D17 0.05777 -0.00042 0.00000 -0.00715 -0.00715 0.05063 D18 -3.06989 -0.00015 0.00000 -0.00912 -0.00912 -3.07901 D19 0.26495 0.00052 0.00000 -0.00745 -0.00745 0.25751 D20 -1.83308 0.00018 0.00000 -0.00764 -0.00764 -1.84073 D21 2.31563 0.00035 0.00000 -0.00754 -0.00754 2.30809 D22 -1.69024 0.00103 0.00000 0.00335 0.00335 -1.68689 D23 1.48205 0.00065 0.00000 -0.00590 -0.00590 1.47615 D24 -0.14342 0.00055 0.00000 -0.00276 -0.00275 -0.14617 D25 3.02886 0.00017 0.00000 -0.01201 -0.01201 3.01686 D26 2.99459 0.00013 0.00000 0.00204 0.00204 2.99663 D27 -0.11631 -0.00025 0.00000 -0.00721 -0.00721 -0.12353 D28 1.60398 0.00006 0.00000 0.00567 0.00567 1.60965 D29 -1.52417 0.00039 0.00000 0.00855 0.00855 -1.51563 D30 -0.03129 -0.00052 0.00000 0.01028 0.01028 -0.02101 D31 3.12375 -0.00019 0.00000 0.01316 0.01316 3.13690 D32 3.11406 -0.00007 0.00000 0.00525 0.00526 3.11932 D33 -0.01409 0.00026 0.00000 0.00813 0.00813 -0.00596 D34 0.03338 -0.00024 0.00000 -0.01464 -0.01464 0.01874 D35 -3.08811 -0.00042 0.00000 -0.01270 -0.01269 -3.10080 D36 -3.14031 0.00016 0.00000 -0.00496 -0.00496 3.13792 D37 0.02139 -0.00002 0.00000 -0.00301 -0.00301 0.01838 D38 0.22622 -0.00006 0.00000 0.02287 0.02287 0.24909 D39 2.34913 0.00020 0.00000 0.02587 0.02587 2.37500 D40 -1.92365 0.00025 0.00000 0.02728 0.02728 -1.89637 D41 -2.93438 0.00011 0.00000 0.02103 0.02103 -2.91335 D42 -0.81147 0.00036 0.00000 0.02403 0.02403 -0.78744 D43 1.19893 0.00042 0.00000 0.02544 0.02544 1.22438 D44 -0.36780 0.00006 0.00000 -0.01453 -0.01453 -0.38233 D45 1.74188 0.00009 0.00000 -0.01343 -0.01343 1.72845 D46 -2.51096 -0.00003 0.00000 -0.01285 -0.01284 -2.52381 D47 -2.49212 -0.00012 0.00000 -0.01816 -0.01815 -2.51027 D48 -0.38244 -0.00010 0.00000 -0.01705 -0.01705 -0.39950 D49 1.64790 -0.00022 0.00000 -0.01647 -0.01646 1.63144 D50 1.76701 -0.00024 0.00000 -0.01908 -0.01908 1.74793 D51 -2.40650 -0.00021 0.00000 -0.01798 -0.01798 -2.42448 D52 -0.37615 -0.00033 0.00000 -0.01739 -0.01740 -0.39355 D53 0.28853 0.00015 0.00000 -0.00107 -0.00107 0.28746 D54 -2.86578 -0.00016 0.00000 -0.00379 -0.00379 -2.86957 D55 -1.83474 0.00003 0.00000 -0.00273 -0.00272 -1.83747 D56 1.29414 -0.00028 0.00000 -0.00545 -0.00544 1.28869 D57 2.43226 0.00004 0.00000 -0.00360 -0.00360 2.42866 D58 -0.72205 -0.00027 0.00000 -0.00631 -0.00632 -0.72837 Item Value Threshold Converged? Maximum Force 0.002529 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.114628 0.001800 NO RMS Displacement 0.028312 0.001200 NO Predicted change in Energy=-5.285081D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758961 -0.837181 6.445294 2 6 0 -0.464356 -1.570581 6.901311 3 6 0 -1.218451 -0.714694 7.620909 4 6 0 -0.530073 0.615265 7.626308 5 8 0 0.690138 0.483372 6.934099 6 1 0 -0.632427 -2.618773 6.652584 7 1 0 -2.137985 -0.888757 8.177388 8 8 0 -0.799352 1.717426 8.066409 9 8 0 1.741138 -1.133855 5.791413 10 6 0 -2.604205 1.641294 3.875828 11 6 0 -1.288538 1.291151 3.380780 12 6 0 -0.253090 2.131037 3.538065 13 6 0 -0.375713 3.434980 4.234164 14 6 0 -1.649505 3.608202 5.047133 15 6 0 -2.774113 2.729477 4.643439 16 1 0 -3.441292 0.984623 3.598885 17 1 0 -1.182541 0.328987 2.859131 18 1 0 0.744406 1.897866 3.134944 19 1 0 0.505654 3.562764 4.919628 20 1 0 -1.425665 3.398792 6.132809 21 1 0 -3.765478 3.015593 5.026119 22 1 0 -1.981008 4.679626 4.983145 23 1 0 -0.302418 4.251680 3.463520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497441 0.000000 3 C 2.303743 1.348711 0.000000 4 C 2.272884 2.303879 1.497559 0.000000 5 O 1.409797 2.356407 2.355798 1.409065 0.000000 6 H 2.270022 1.090330 2.215083 3.378996 3.384040 7 H 3.375664 2.212304 1.088811 2.269615 3.380353 8 O 3.403288 3.504378 2.507852 1.216947 2.241338 9 O 1.216655 2.507351 3.504557 3.403624 2.241820 10 C 4.904679 4.903942 4.636445 4.406910 4.641821 11 C 4.255972 4.611174 4.691164 4.365386 4.146533 12 C 4.276277 5.005800 5.069490 4.368984 3.890697 13 C 4.942462 5.672492 5.422180 4.413758 4.139767 14 C 5.245664 5.626930 5.049511 4.106452 4.335797 15 C 5.333886 5.378054 4.811208 4.289885 4.721562 16 H 5.391024 5.128083 4.899528 4.983147 5.333256 17 H 4.241455 4.523646 4.874945 4.820129 4.487329 18 H 4.294078 5.260870 5.549969 4.841664 4.054296 19 H 4.663832 5.587415 5.344726 4.133594 3.684397 20 H 4.776369 5.119509 4.379286 3.283390 3.690306 21 H 6.109703 5.953716 5.209157 4.794830 5.468550 22 H 6.330913 6.711533 6.052931 5.060687 5.343200 23 H 5.992829 6.763383 6.541244 5.532101 5.218259 6 7 8 9 10 6 H 0.000000 7 H 2.754031 0.000000 8 O 4.563922 2.931970 0.000000 9 O 2.929233 4.560762 4.445166 0.000000 10 C 5.454031 5.012179 4.563360 5.500266 0.000000 11 C 5.140301 5.336760 4.730342 4.568451 1.448673 12 C 5.692523 5.847675 4.579888 4.440050 2.425216 13 C 6.524000 6.111409 4.220848 5.270705 2.883035 14 C 6.510540 5.500886 3.662488 5.876863 2.480349 15 C 6.101415 5.097556 4.079296 6.052328 1.342474 16 H 5.495385 5.115745 5.241719 6.012712 1.099377 17 H 4.835515 5.538920 5.402809 4.391593 2.185624 18 H 5.888080 6.442025 5.170599 4.152305 3.439176 19 H 6.519951 6.117014 3.874344 4.934030 3.801682 20 H 6.091837 4.803205 2.637815 5.539863 3.093819 21 H 6.648870 5.274767 4.441452 6.937320 2.135514 22 H 7.607386 6.421426 4.435928 6.950124 3.293324 23 H 7.581698 7.212070 5.277876 6.212824 3.504616 11 12 13 14 15 11 C 0.000000 12 C 1.342498 0.000000 13 C 2.481434 1.483192 0.000000 14 C 2.876761 2.531656 1.521010 0.000000 15 C 2.422813 2.817009 2.533291 1.483196 0.000000 16 H 2.185379 3.388599 3.975626 3.491574 2.140266 17 H 1.099597 2.138274 3.491258 3.969718 3.388098 18 H 2.135743 1.100850 2.196740 3.508921 3.917538 19 H 3.278323 2.129378 1.123831 2.159406 3.395220 20 H 3.469095 3.116863 2.169922 1.128117 2.117668 21 H 3.437451 3.915816 3.506221 2.197491 1.100505 22 H 3.811672 3.401362 2.164969 1.123360 2.132485 23 H 3.121539 2.122526 1.125284 2.176359 3.133462 16 17 18 19 20 16 H 0.000000 17 H 2.465573 0.000000 18 H 4.309214 2.500116 0.000000 19 H 4.895871 4.189625 2.452342 0.000000 20 H 4.038779 4.494416 3.993642 2.286632 0.000000 21 H 2.503384 4.311061 5.016463 4.307354 2.616548 22 H 4.207333 4.906836 4.310674 2.726702 1.808499 23 H 4.532606 4.065393 2.596967 1.802175 3.018974 21 22 23 21 H 0.000000 22 H 2.440324 0.000000 23 H 3.995299 2.304358 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.349515 -0.852937 0.136013 2 6 0 -2.685572 -0.126880 -1.129783 3 6 0 -2.211294 1.131424 -1.026072 4 6 0 -1.517602 1.256225 0.295253 5 8 0 -1.662820 0.037127 0.986755 6 1 0 -3.229001 -0.609554 -1.942513 7 1 0 -2.318592 1.978470 -1.701727 8 8 0 -0.884016 2.134390 0.850551 9 8 0 -2.546380 -1.977701 0.556009 10 6 0 2.197097 -0.193159 -1.581222 11 6 0 1.743744 -1.388227 -0.899359 12 6 0 1.866558 -1.503601 0.432521 13 6 0 2.439788 -0.431150 1.281705 14 6 0 2.563846 0.924183 0.602622 15 6 0 2.591186 0.881460 -0.879706 16 1 0 2.201759 -0.207690 -2.680493 17 1 0 1.319654 -2.193855 -1.515981 18 1 0 1.562336 -2.419512 0.962075 19 1 0 1.799113 -0.314438 2.197625 20 1 0 1.692408 1.571662 0.909243 21 1 0 2.943114 1.797455 -1.377912 22 1 0 3.494579 1.433833 0.971310 23 1 0 3.450937 -0.770932 1.640020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1496696 0.5079332 0.4573190 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 433.2046777301 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.002931 -0.004164 -0.004478 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.945739526793E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9980 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 -0.000266960 0.000342047 -0.000154241 2 6 0.000332471 0.000083648 -0.000046797 3 6 0.002561187 -0.000722635 0.002338099 4 6 -0.000047969 -0.000136362 -0.000058736 5 8 -0.000464404 -0.000221758 -0.000820001 6 1 0.000370783 -0.000108227 0.000099740 7 1 -0.002552727 0.001007959 -0.001669366 8 8 0.000321050 0.000016558 0.000458711 9 8 -0.000014539 -0.000009156 0.000047144 10 6 0.000520425 -0.001125149 0.001715542 11 6 -0.000291045 0.000143605 -0.001952063 12 6 0.000073007 0.000449856 0.000158715 13 6 -0.000024052 -0.000379643 0.000338765 14 6 -0.000247525 -0.000498247 0.000206253 15 6 -0.000448026 0.001197918 -0.001030051 16 1 -0.000230310 0.000187321 -0.000205410 17 1 -0.000002413 0.000061333 -0.000325040 18 1 0.000170238 -0.000223848 0.000496866 19 1 0.000557080 0.000220459 0.000205148 20 1 -0.000132186 0.000013278 -0.000046984 21 1 0.000102338 -0.000129669 0.000362028 22 1 0.000286107 0.000097369 0.000235637 23 1 -0.000572532 -0.000266656 -0.000353959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002561187 RMS 0.000745902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002687716 RMS 0.000404156 Search for a saddle point. Step number 44 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.19875 0.00103 0.00314 0.01360 0.01896 Eigenvalues --- 0.02178 0.02656 0.02866 0.03239 0.03456 Eigenvalues --- 0.04079 0.04181 0.04629 0.04762 0.05113 Eigenvalues --- 0.05714 0.06472 0.07145 0.07898 0.07908 Eigenvalues --- 0.08608 0.09037 0.10062 0.11219 0.12079 Eigenvalues --- 0.12651 0.13838 0.14503 0.15156 0.15896 Eigenvalues --- 0.18031 0.18800 0.21583 0.23813 0.25058 Eigenvalues --- 0.25806 0.29310 0.31479 0.31906 0.32663 Eigenvalues --- 0.32901 0.33082 0.35741 0.36196 0.36372 Eigenvalues --- 0.36831 0.37557 0.38503 0.39612 0.41619 Eigenvalues --- 0.41807 0.43658 0.46179 0.49282 0.57402 Eigenvalues --- 0.68276 0.74363 0.77965 0.85287 1.18580 Eigenvalues --- 1.20109 2.25015 8.75966 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 -0.53020 -0.48784 -0.45374 0.20698 0.18465 A15 A16 D22 A14 D23 1 0.17209 -0.16884 0.14247 -0.12200 0.12164 RFO step: Lambda0=7.279678692D-08 Lambda=-1.04073361D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02843847 RMS(Int)= 0.00019467 Iteration 2 RMS(Cart)= 0.00025191 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82975 -0.00022 0.00000 0.00005 0.00005 2.82980 R2 2.66413 -0.00048 0.00000 -0.00021 -0.00022 2.66391 R3 2.29914 -0.00003 0.00000 0.00001 0.00001 2.29915 R4 2.54870 0.00043 0.00000 0.00008 0.00008 2.54878 R5 2.06043 0.00002 0.00000 0.00002 0.00002 2.06045 R6 2.82998 0.00001 0.00000 0.00002 0.00002 2.83000 R7 2.05755 0.00128 0.00000 0.00074 0.00074 2.05830 R8 2.66275 -0.00008 0.00000 -0.00012 -0.00013 2.66262 R9 2.29970 0.00011 0.00000 -0.00002 -0.00002 2.29968 R10 9.47165 0.00006 0.00000 0.17979 0.17979 9.65144 R11 2.73759 0.00038 0.00000 0.00049 0.00053 2.73812 R12 2.53691 0.00038 0.00000 0.00046 0.00051 2.53741 R13 2.07752 0.00012 0.00000 0.00006 0.00006 2.07758 R14 2.53695 0.00018 0.00000 0.00027 0.00027 2.53722 R15 2.07794 0.00010 0.00000 -0.00014 -0.00014 2.07780 R16 2.80283 -0.00020 0.00000 0.00049 0.00045 2.80327 R17 2.08031 0.00002 0.00000 -0.00025 -0.00025 2.08005 R18 2.87429 0.00002 0.00000 -0.00027 -0.00031 2.87398 R19 2.12373 0.00059 0.00000 -0.00072 -0.00072 2.12302 R20 2.12648 0.00001 0.00000 0.00040 0.00040 2.12688 R21 2.80283 -0.00024 0.00000 0.00019 0.00020 2.80303 R22 2.13183 -0.00007 0.00000 -0.00038 -0.00038 2.13145 R23 2.12284 0.00000 0.00000 -0.00001 -0.00001 2.12283 R24 2.07965 0.00000 0.00000 -0.00013 -0.00013 2.07952 A1 1.88946 0.00003 0.00000 0.00008 0.00007 1.88953 A2 2.35144 -0.00002 0.00000 -0.00021 -0.00021 2.35123 A3 2.04223 -0.00001 0.00000 0.00015 0.00015 2.04237 A4 1.88435 0.00008 0.00000 -0.00008 -0.00008 1.88427 A5 2.12621 -0.00032 0.00000 -0.00023 -0.00023 2.12599 A6 2.27260 0.00024 0.00000 0.00030 0.00030 2.27290 A7 1.88440 -0.00028 0.00000 0.00009 0.00008 1.88448 A8 2.26977 0.00049 0.00000 0.00025 0.00023 2.27000 A9 2.12743 -0.00019 0.00000 0.00023 0.00021 2.12765 A10 1.88932 0.00003 0.00000 0.00004 0.00004 1.88935 A11 2.35168 0.00012 0.00000 -0.00001 -0.00001 2.35167 A12 2.04210 -0.00016 0.00000 -0.00001 -0.00001 2.04210 A13 1.87578 0.00016 0.00000 0.00022 0.00021 1.87599 A14 1.11434 0.00269 0.00000 -0.01024 -0.01024 1.10411 A15 1.65770 0.00100 0.00000 -0.01055 -0.01054 1.64716 A16 1.50096 -0.00097 0.00000 -0.00845 -0.00845 1.49251 A17 1.55630 0.00038 0.00000 0.01531 0.01531 1.57161 A18 2.10163 0.00035 0.00000 -0.00041 -0.00046 2.10117 A19 2.04998 -0.00018 0.00000 0.00056 0.00059 2.05057 A20 2.13157 -0.00017 0.00000 -0.00016 -0.00014 2.13143 A21 2.10508 -0.00040 0.00000 -0.00046 -0.00053 2.10455 A22 2.05009 0.00026 0.00000 0.00050 0.00052 2.05060 A23 2.12781 0.00015 0.00000 0.00015 0.00016 2.12797 A24 2.14269 0.00001 0.00000 -0.00234 -0.00248 2.14021 A25 2.12170 0.00004 0.00000 0.00100 0.00106 2.12276 A26 2.01860 -0.00004 0.00000 0.00126 0.00133 2.01993 A27 2.00447 0.00038 0.00000 -0.00294 -0.00313 2.00135 A28 1.89798 -0.00010 0.00000 0.00394 0.00400 1.90198 A29 1.88732 -0.00025 0.00000 -0.00212 -0.00208 1.88524 A30 1.89423 0.00003 0.00000 0.00192 0.00198 1.89622 A31 1.91552 -0.00026 0.00000 -0.00163 -0.00159 1.91393 A32 1.85887 0.00020 0.00000 0.00117 0.00115 1.86002 A33 2.00649 -0.00010 0.00000 -0.00305 -0.00317 2.00332 A34 1.90400 0.00015 0.00000 0.00183 0.00186 1.90586 A35 1.90214 -0.00014 0.00000 -0.00123 -0.00119 1.90095 A36 1.87802 0.00001 0.00000 0.00163 0.00167 1.87968 A37 1.90266 0.00019 0.00000 0.00096 0.00100 1.90366 A38 1.86546 -0.00010 0.00000 0.00009 0.00007 1.86553 A39 2.14111 -0.00019 0.00000 -0.00091 -0.00095 2.14016 A40 2.12184 0.00021 0.00000 -0.00036 -0.00034 2.12150 A41 2.02013 -0.00002 0.00000 0.00120 0.00121 2.02134 D1 0.00411 0.00018 0.00000 -0.00257 -0.00257 0.00154 D2 -3.13187 -0.00007 0.00000 -0.00103 -0.00103 -3.13290 D3 3.13282 0.00015 0.00000 -0.00179 -0.00179 3.13103 D4 -0.00316 -0.00010 0.00000 -0.00024 -0.00024 -0.00341 D5 -0.03482 0.00011 0.00000 0.00561 0.00561 -0.02921 D6 3.11705 0.00013 0.00000 0.00499 0.00499 3.12204 D7 0.02661 -0.00038 0.00000 -0.00139 -0.00139 0.02522 D8 -3.05430 -0.00078 0.00000 -0.01246 -0.01246 -3.06676 D9 -3.12123 -0.00011 0.00000 -0.00311 -0.00311 -3.12434 D10 0.08105 -0.00051 0.00000 -0.01418 -0.01418 0.06686 D11 -0.04901 0.00047 0.00000 0.00492 0.00492 -0.04409 D12 3.07758 0.00020 0.00000 0.00693 0.00693 3.08451 D13 3.03787 0.00086 0.00000 0.01490 0.01490 3.05278 D14 -0.11872 0.00059 0.00000 0.01691 0.01691 -0.10181 D15 -1.86317 0.00011 0.00000 -0.00298 -0.00298 -1.86614 D16 1.34643 -0.00034 0.00000 -0.01538 -0.01538 1.33105 D17 0.05063 -0.00033 0.00000 -0.00644 -0.00644 0.04419 D18 -3.07901 -0.00012 0.00000 -0.00804 -0.00804 -3.08705 D19 0.25751 0.00047 0.00000 -0.01236 -0.01230 0.24521 D20 -1.84073 0.00020 0.00000 -0.01176 -0.01180 -1.85253 D21 2.30809 0.00035 0.00000 -0.01071 -0.01072 2.29737 D22 -1.68689 0.00101 0.00000 0.00988 0.00988 -1.67700 D23 1.47615 0.00073 0.00000 0.00008 0.00007 1.47622 D24 -0.14617 0.00050 0.00000 -0.00613 -0.00611 -0.15229 D25 3.01686 0.00021 0.00000 -0.01593 -0.01592 3.00094 D26 2.99663 0.00008 0.00000 -0.00199 -0.00199 2.99464 D27 -0.12353 -0.00021 0.00000 -0.01180 -0.01179 -0.13532 D28 1.60965 0.00002 0.00000 -0.00780 -0.00779 1.60186 D29 -1.51563 0.00034 0.00000 -0.00248 -0.00248 -1.51811 D30 -0.02101 -0.00056 0.00000 0.00935 0.00935 -0.01165 D31 3.13690 -0.00024 0.00000 0.01468 0.01467 -3.13162 D32 3.11932 -0.00012 0.00000 0.00502 0.00503 3.12435 D33 -0.00596 0.00020 0.00000 0.01034 0.01034 0.00439 D34 0.01874 -0.00013 0.00000 -0.01873 -0.01872 0.00001 D35 -3.10080 -0.00033 0.00000 -0.01421 -0.01421 -3.11501 D36 3.13792 0.00018 0.00000 -0.00848 -0.00847 3.12945 D37 0.01838 -0.00003 0.00000 -0.00396 -0.00396 0.01442 D38 0.24909 -0.00013 0.00000 0.03742 0.03741 0.28651 D39 2.37500 0.00010 0.00000 0.04088 0.04085 2.41585 D40 -1.89637 0.00014 0.00000 0.04319 0.04320 -1.85317 D41 -2.91335 0.00007 0.00000 0.03315 0.03315 -2.88020 D42 -0.78744 0.00029 0.00000 0.03660 0.03659 -0.75085 D43 1.22438 0.00033 0.00000 0.03892 0.03893 1.26331 D44 -0.38233 0.00003 0.00000 -0.03195 -0.03194 -0.41426 D45 1.72845 0.00008 0.00000 -0.03054 -0.03055 1.69790 D46 -2.52381 -0.00004 0.00000 -0.03011 -0.03010 -2.55390 D47 -2.51027 -0.00012 0.00000 -0.03649 -0.03647 -2.54674 D48 -0.39950 -0.00007 0.00000 -0.03509 -0.03509 -0.43458 D49 1.63144 -0.00019 0.00000 -0.03465 -0.03463 1.59680 D50 1.74793 -0.00023 0.00000 -0.03808 -0.03809 1.70984 D51 -2.42448 -0.00018 0.00000 -0.03668 -0.03671 -2.46119 D52 -0.39355 -0.00030 0.00000 -0.03624 -0.03625 -0.42980 D53 0.28746 0.00024 0.00000 0.01050 0.01049 0.29795 D54 -2.86957 -0.00006 0.00000 0.00546 0.00545 -2.86412 D55 -1.83747 0.00011 0.00000 0.00896 0.00896 -1.82850 D56 1.28869 -0.00018 0.00000 0.00391 0.00392 1.29261 D57 2.42866 0.00013 0.00000 0.00749 0.00747 2.43613 D58 -0.72837 -0.00017 0.00000 0.00244 0.00243 -0.72594 Item Value Threshold Converged? Maximum Force 0.002688 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.105452 0.001800 NO RMS Displacement 0.028460 0.001200 NO Predicted change in Energy=-5.487825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747191 -0.858608 6.444254 2 6 0 -0.459904 -1.596841 6.934502 3 6 0 -1.204324 -0.739699 7.662711 4 6 0 -0.525348 0.594943 7.641734 5 8 0 0.677404 0.466871 6.919057 6 1 0 -0.624403 -2.649011 6.700575 7 1 0 -2.115866 -0.912937 8.233191 8 8 0 -0.790047 1.697716 8.083053 9 8 0 1.717470 -1.154758 5.772608 10 6 0 -2.603164 1.660518 3.848604 11 6 0 -1.283002 1.308254 3.366373 12 6 0 -0.246995 2.144634 3.539117 13 6 0 -0.382388 3.455592 4.220014 14 6 0 -1.652496 3.616290 5.040975 15 6 0 -2.776409 2.742208 4.625063 16 1 0 -3.439967 1.009228 3.558296 17 1 0 -1.171898 0.343949 2.849920 18 1 0 0.757598 1.905499 3.158087 19 1 0 0.502962 3.610292 4.894080 20 1 0 -1.425736 3.391818 6.122820 21 1 0 -3.768790 3.022145 5.009472 22 1 0 -1.984091 4.688501 4.992737 23 1 0 -0.333709 4.261692 3.436064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497468 0.000000 3 C 2.303734 1.348756 0.000000 4 C 2.272911 2.303991 1.497571 0.000000 5 O 1.409682 2.356398 2.355787 1.408998 0.000000 6 H 2.269915 1.090341 2.215285 3.379176 3.383956 7 H 3.376439 2.212810 1.089205 2.270082 3.381297 8 O 3.403462 3.504607 2.507848 1.216937 2.241266 9 O 1.216657 2.507269 3.504518 3.403721 2.241822 10 C 4.930342 4.972597 4.718603 4.454280 4.649151 11 C 4.276719 4.674250 4.760129 4.400178 4.143993 12 C 4.295077 5.056936 5.122488 4.394370 3.885022 13 C 4.983524 5.735986 5.488917 4.462277 4.164186 14 C 5.268054 5.673134 5.103822 4.142819 4.344475 15 C 5.356406 5.433879 4.880823 4.333397 4.729523 16 H 5.417550 5.202993 4.990298 5.033995 5.342434 17 H 4.248327 4.577926 4.933387 4.841746 4.471343 18 H 4.294099 5.292448 5.580130 4.844233 4.027527 19 H 4.736429 5.674916 5.431627 4.207060 3.743269 20 H 4.784460 5.145715 4.414717 3.307614 3.689513 21 H 6.124780 5.999125 5.269500 4.831152 5.472164 22 H 6.351159 6.752712 6.099357 5.089434 5.349432 23 H 6.036143 6.824764 6.605788 5.582960 5.249215 6 7 8 9 10 6 H 0.000000 7 H 2.754510 0.000000 8 O 4.564287 2.931868 0.000000 9 O 2.928871 4.561514 4.445493 0.000000 10 C 5.533649 5.107322 4.606445 5.504131 0.000000 11 C 5.216378 5.414173 4.758335 4.567190 1.448953 12 C 5.754675 5.905569 4.598042 4.442250 2.425218 13 C 6.593780 6.180176 4.263729 5.298611 2.879597 14 C 6.562411 5.560472 3.698511 5.886837 2.480032 15 C 6.164748 5.178319 4.122413 6.057900 1.342742 16 H 5.584266 5.225189 5.288621 6.015411 1.099407 17 H 4.907657 5.608069 5.418872 4.374549 2.186149 18 H 5.933187 6.477426 5.166591 4.137903 3.439702 19 H 6.611600 6.202220 3.936924 4.995252 3.813484 20 H 6.121074 4.843642 2.667695 5.538389 3.091245 21 H 6.701418 5.348775 4.480393 6.937431 2.135492 22 H 7.655361 6.472559 4.463249 6.960850 3.295599 23 H 7.648487 7.277726 5.326981 6.245375 3.476596 11 12 13 14 15 11 C 0.000000 12 C 1.342640 0.000000 13 C 2.480094 1.483429 0.000000 14 C 2.875386 2.529186 1.520847 0.000000 15 C 2.422971 2.816790 2.530675 1.483301 0.000000 16 H 2.186034 3.388891 3.971316 3.491440 2.140448 17 H 1.099524 2.138436 3.490388 3.967356 3.387807 18 H 2.136383 1.100716 2.197736 3.504372 3.916797 19 H 3.289823 2.132255 1.123451 2.160466 3.402971 20 H 3.458267 3.101680 2.171016 1.127916 2.118864 21 H 3.437490 3.915994 3.504117 2.198341 1.100435 22 H 3.816105 3.406138 2.163936 1.123352 2.133310 23 H 3.103033 2.121338 1.125498 2.175197 3.112769 16 17 18 19 20 16 H 0.000000 17 H 2.467494 0.000000 18 H 4.310802 2.501272 0.000000 19 H 4.908822 4.201517 2.446391 0.000000 20 H 4.038643 4.479488 3.970608 2.297261 0.000000 21 H 2.503172 4.310481 5.016245 4.313595 2.620325 22 H 4.208830 4.911869 4.316005 2.712508 1.808379 23 H 4.499144 4.049054 2.611488 1.802818 3.027848 21 22 23 21 H 0.000000 22 H 2.441757 0.000000 23 H 3.976415 2.308497 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351681 -0.867510 0.137251 2 6 0 -2.729275 -0.135510 -1.113352 3 6 0 -2.269868 1.128399 -1.010288 4 6 0 -1.546799 1.252233 0.295299 5 8 0 -1.653310 0.023731 0.976996 6 1 0 -3.287411 -0.618643 -1.915792 7 1 0 -2.396950 1.977345 -1.680740 8 8 0 -0.917322 2.136613 0.845360 9 8 0 -2.523925 -1.998056 0.552526 10 6 0 2.220587 -0.202938 -1.583501 11 6 0 1.767872 -1.389546 -0.886024 12 6 0 1.887382 -1.485213 0.447861 13 6 0 2.477703 -0.406329 1.277374 14 6 0 2.574351 0.944953 0.586236 15 6 0 2.603519 0.884743 -0.895555 16 1 0 2.230519 -0.233020 -2.682451 17 1 0 1.338638 -2.201151 -1.491010 18 1 0 1.571987 -2.388363 0.992307 19 1 0 1.866349 -0.288545 2.212529 20 1 0 1.691132 1.579042 0.886321 21 1 0 2.941780 1.799213 -1.405732 22 1 0 3.495391 1.475139 0.950253 23 1 0 3.502274 -0.739009 1.603446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1506378 0.5015800 0.4509986 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 432.4394545939 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002258 -0.001635 -0.003555 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.946502625843E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9980 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 -0.000286819 0.000293889 -0.000175433 2 6 0.000405291 0.000104432 0.000193979 3 6 0.002034275 -0.000612722 0.001791001 4 6 -0.000058325 -0.000154975 -0.000021834 5 8 -0.000330975 -0.000252851 -0.000611740 6 1 0.000302564 -0.000069054 0.000025898 7 1 -0.002088051 0.000916527 -0.001423805 8 8 0.000264737 0.000041472 0.000337089 9 8 -0.000017402 0.000003159 0.000024188 10 6 0.000530482 -0.000916867 0.001663197 11 6 -0.000159520 0.000057045 -0.001465817 12 6 -0.000013557 0.000541621 -0.000082729 13 6 -0.000066705 -0.000395525 0.000290726 14 6 -0.000228220 -0.000401598 0.000219790 15 6 -0.000470763 0.000789438 -0.000936423 16 1 -0.000150907 0.000149604 -0.000137529 17 1 -0.000046632 0.000065398 -0.000360583 18 1 0.000106334 -0.000172656 0.000343062 19 1 0.000464946 0.000150020 0.000258926 20 1 -0.000082964 -0.000056567 -0.000064910 21 1 0.000080477 0.000084045 0.000143398 22 1 0.000227179 0.000076275 0.000272203 23 1 -0.000415446 -0.000240108 -0.000282654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002088051 RMS 0.000613491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002583770 RMS 0.000374351 Search for a saddle point. Step number 45 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.19873 0.00090 0.00326 0.01360 0.01897 Eigenvalues --- 0.02177 0.02656 0.02866 0.03241 0.03458 Eigenvalues --- 0.04080 0.04182 0.04629 0.04761 0.05119 Eigenvalues --- 0.05717 0.06476 0.07146 0.07896 0.07907 Eigenvalues --- 0.08608 0.09038 0.10061 0.11220 0.12075 Eigenvalues --- 0.12650 0.13838 0.14494 0.15156 0.15897 Eigenvalues --- 0.18030 0.18776 0.21499 0.23737 0.25040 Eigenvalues --- 0.25794 0.29307 0.31479 0.31896 0.32661 Eigenvalues --- 0.32882 0.33075 0.35729 0.36195 0.36366 Eigenvalues --- 0.36811 0.37557 0.38499 0.39558 0.41605 Eigenvalues --- 0.41804 0.43631 0.46145 0.49265 0.57392 Eigenvalues --- 0.68187 0.74303 0.77956 0.85257 1.18580 Eigenvalues --- 1.20109 2.24952 8.75832 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 0.53038 0.48835 0.45265 -0.20713 -0.18476 A15 A16 D22 A14 D23 1 -0.17206 0.16897 -0.14231 0.12187 -0.12162 RFO step: Lambda0=5.859492704D-08 Lambda=-7.86571801D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02531383 RMS(Int)= 0.00014368 Iteration 2 RMS(Cart)= 0.00019454 RMS(Int)= 0.00003837 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82980 -0.00022 0.00000 -0.00009 -0.00009 2.82971 R2 2.66391 -0.00044 0.00000 -0.00005 -0.00005 2.66386 R3 2.29915 -0.00003 0.00000 0.00000 0.00000 2.29915 R4 2.54878 0.00031 0.00000 -0.00004 -0.00003 2.54874 R5 2.06045 0.00002 0.00000 0.00001 0.00001 2.06046 R6 2.83000 0.00000 0.00000 0.00007 0.00007 2.83007 R7 2.05830 0.00101 0.00000 0.00079 0.00079 2.05909 R8 2.66262 -0.00004 0.00000 -0.00007 -0.00007 2.66255 R9 2.29968 0.00010 0.00000 -0.00001 -0.00001 2.29967 R10 9.65144 0.00001 0.00000 0.13281 0.13281 9.78425 R11 2.73812 0.00027 0.00000 0.00070 0.00074 2.73887 R12 2.53741 0.00018 0.00000 0.00044 0.00049 2.53790 R13 2.07758 0.00006 0.00000 0.00004 0.00004 2.07762 R14 2.53722 0.00008 0.00000 0.00016 0.00016 2.53739 R15 2.07780 0.00011 0.00000 -0.00006 -0.00006 2.07774 R16 2.80327 -0.00023 0.00000 0.00021 0.00016 2.80344 R17 2.08005 0.00002 0.00000 -0.00026 -0.00026 2.07979 R18 2.87398 0.00003 0.00000 -0.00026 -0.00031 2.87367 R19 2.12302 0.00054 0.00000 -0.00060 -0.00060 2.12242 R20 2.12688 0.00001 0.00000 0.00037 0.00037 2.12725 R21 2.80303 -0.00020 0.00000 0.00066 0.00066 2.80370 R22 2.13145 -0.00007 0.00000 -0.00039 -0.00039 2.13106 R23 2.12283 -0.00001 0.00000 -0.00014 -0.00014 2.12269 R24 2.07952 0.00000 0.00000 -0.00023 -0.00023 2.07929 A1 1.88953 0.00002 0.00000 -0.00007 -0.00007 1.88946 A2 2.35123 -0.00001 0.00000 0.00004 0.00004 2.35127 A3 2.04237 -0.00001 0.00000 0.00003 0.00004 2.04241 A4 1.88427 0.00010 0.00000 0.00016 0.00016 1.88444 A5 2.12599 -0.00030 0.00000 -0.00015 -0.00015 2.12583 A6 2.27290 0.00020 0.00000 -0.00001 -0.00001 2.27289 A7 1.88448 -0.00026 0.00000 -0.00008 -0.00008 1.88440 A8 2.27000 0.00043 0.00000 0.00020 0.00019 2.27019 A9 2.12765 -0.00016 0.00000 0.00019 0.00018 2.12782 A10 1.88935 0.00003 0.00000 0.00007 0.00007 1.88942 A11 2.35167 0.00011 0.00000 -0.00004 -0.00004 2.35163 A12 2.04210 -0.00015 0.00000 -0.00001 -0.00001 2.04209 A13 1.87599 0.00013 0.00000 0.00012 0.00012 1.87611 A14 1.10411 0.00258 0.00000 0.00128 0.00128 1.10538 A15 1.64716 0.00102 0.00000 -0.01467 -0.01466 1.63249 A16 1.49251 -0.00100 0.00000 -0.00974 -0.00975 1.48276 A17 1.57161 0.00038 0.00000 0.02219 0.02219 1.59381 A18 2.10117 0.00039 0.00000 -0.00046 -0.00052 2.10065 A19 2.05057 -0.00023 0.00000 0.00004 0.00009 2.05066 A20 2.13143 -0.00016 0.00000 0.00040 0.00042 2.13184 A21 2.10455 -0.00035 0.00000 -0.00050 -0.00056 2.10399 A22 2.05060 0.00019 0.00000 0.00026 0.00028 2.05089 A23 2.12797 0.00016 0.00000 0.00031 0.00033 2.12830 A24 2.14021 -0.00002 0.00000 -0.00290 -0.00304 2.13717 A25 2.12276 0.00002 0.00000 0.00086 0.00093 2.12369 A26 2.01993 0.00000 0.00000 0.00193 0.00200 2.02193 A27 2.00135 0.00036 0.00000 -0.00361 -0.00384 1.99751 A28 1.90198 -0.00010 0.00000 0.00431 0.00438 1.90636 A29 1.88524 -0.00023 0.00000 -0.00175 -0.00169 1.88355 A30 1.89622 0.00002 0.00000 0.00165 0.00173 1.89794 A31 1.91393 -0.00023 0.00000 -0.00112 -0.00107 1.91285 A32 1.86002 0.00018 0.00000 0.00084 0.00081 1.86083 A33 2.00332 -0.00011 0.00000 -0.00380 -0.00396 1.99936 A34 1.90586 0.00015 0.00000 0.00192 0.00195 1.90781 A35 1.90095 -0.00012 0.00000 -0.00115 -0.00110 1.89986 A36 1.87968 -0.00001 0.00000 0.00151 0.00156 1.88125 A37 1.90366 0.00018 0.00000 0.00165 0.00169 1.90535 A38 1.86553 -0.00009 0.00000 0.00016 0.00014 1.86567 A39 2.14016 -0.00022 0.00000 -0.00177 -0.00182 2.13834 A40 2.12150 0.00028 0.00000 0.00123 0.00125 2.12275 A41 2.02134 -0.00006 0.00000 0.00047 0.00049 2.02183 D1 0.00154 0.00021 0.00000 -0.00072 -0.00072 0.00082 D2 -3.13290 -0.00005 0.00000 -0.00002 -0.00002 -3.13291 D3 3.13103 0.00015 0.00000 0.00010 0.00010 3.13113 D4 -0.00341 -0.00010 0.00000 0.00080 0.00080 -0.00261 D5 -0.02921 0.00004 0.00000 0.00306 0.00306 -0.02614 D6 3.12204 0.00009 0.00000 0.00241 0.00241 3.12445 D7 0.02522 -0.00036 0.00000 -0.00180 -0.00180 0.02341 D8 -3.06676 -0.00063 0.00000 -0.00892 -0.00892 -3.07568 D9 -3.12434 -0.00008 0.00000 -0.00258 -0.00258 -3.12693 D10 0.06686 -0.00035 0.00000 -0.00970 -0.00970 0.05716 D11 -0.04409 0.00040 0.00000 0.00376 0.00376 -0.04033 D12 3.08451 0.00017 0.00000 0.00502 0.00502 3.08953 D13 3.05278 0.00066 0.00000 0.01017 0.01017 3.06295 D14 -0.10181 0.00043 0.00000 0.01144 0.01144 -0.09037 D15 -1.86614 -0.00003 0.00000 0.00309 0.00309 -1.86305 D16 1.33105 -0.00033 0.00000 -0.00488 -0.00488 1.32617 D17 0.04419 -0.00025 0.00000 -0.00413 -0.00413 0.04006 D18 -3.08705 -0.00007 0.00000 -0.00514 -0.00514 -3.09218 D19 0.24521 0.00049 0.00000 -0.01234 -0.01223 0.23298 D20 -1.85253 0.00019 0.00000 -0.01214 -0.01222 -1.86475 D21 2.29737 0.00034 0.00000 -0.01097 -0.01100 2.28638 D22 -1.67700 0.00097 0.00000 0.01269 0.01269 -1.66431 D23 1.47622 0.00078 0.00000 0.00618 0.00618 1.48240 D24 -0.15229 0.00042 0.00000 -0.00720 -0.00718 -0.15947 D25 3.00094 0.00023 0.00000 -0.01371 -0.01370 2.98724 D26 2.99464 0.00003 0.00000 -0.00474 -0.00473 2.98991 D27 -0.13532 -0.00016 0.00000 -0.01124 -0.01124 -0.14656 D28 1.60186 -0.00002 0.00000 -0.01706 -0.01706 1.58479 D29 -1.51811 0.00026 0.00000 -0.01307 -0.01307 -1.53118 D30 -0.01165 -0.00059 0.00000 0.00562 0.00562 -0.00604 D31 -3.13162 -0.00031 0.00000 0.00962 0.00961 -3.12201 D32 3.12435 -0.00018 0.00000 0.00304 0.00305 3.12740 D33 0.00439 0.00010 0.00000 0.00704 0.00704 0.01142 D34 0.00001 0.00002 0.00000 -0.01602 -0.01602 -0.01600 D35 -3.11501 -0.00024 0.00000 -0.01130 -0.01130 -3.12632 D36 3.12945 0.00022 0.00000 -0.00922 -0.00921 3.12024 D37 0.01442 -0.00004 0.00000 -0.00450 -0.00450 0.00992 D38 0.28651 -0.00023 0.00000 0.03774 0.03773 0.32423 D39 2.41585 -0.00004 0.00000 0.04065 0.04062 2.45647 D40 -1.85317 0.00000 0.00000 0.04295 0.04296 -1.81021 D41 -2.88020 0.00001 0.00000 0.03326 0.03326 -2.84694 D42 -0.75085 0.00020 0.00000 0.03617 0.03615 -0.71470 D43 1.26331 0.00024 0.00000 0.03848 0.03850 1.30181 D44 -0.41426 0.00004 0.00000 -0.03658 -0.03657 -0.45083 D45 1.69790 0.00006 0.00000 -0.03579 -0.03580 1.66209 D46 -2.55390 -0.00003 0.00000 -0.03518 -0.03517 -2.58907 D47 -2.54674 -0.00009 0.00000 -0.04093 -0.04091 -2.58765 D48 -0.43458 -0.00007 0.00000 -0.04014 -0.04014 -0.47473 D49 1.59680 -0.00016 0.00000 -0.03953 -0.03951 1.55730 D50 1.70984 -0.00018 0.00000 -0.04225 -0.04226 1.66758 D51 -2.46119 -0.00016 0.00000 -0.04146 -0.04149 -2.50268 D52 -0.42980 -0.00025 0.00000 -0.04085 -0.04086 -0.47066 D53 0.29795 0.00029 0.00000 0.01692 0.01690 0.31485 D54 -2.86412 0.00003 0.00000 0.01315 0.01314 -2.85098 D55 -1.82850 0.00018 0.00000 0.01586 0.01587 -1.81263 D56 1.29261 -0.00008 0.00000 0.01209 0.01210 1.30472 D57 2.43613 0.00020 0.00000 0.01401 0.01398 2.45011 D58 -0.72594 -0.00006 0.00000 0.01024 0.01022 -0.71572 Item Value Threshold Converged? Maximum Force 0.002584 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.094407 0.001800 NO RMS Displacement 0.025333 0.001200 NO Predicted change in Energy=-4.101612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747260 -0.882581 6.450900 2 6 0 -0.456127 -1.614490 6.959260 3 6 0 -1.189762 -0.751245 7.691162 4 6 0 -0.506011 0.580723 7.656883 5 8 0 0.686173 0.445975 6.918163 6 1 0 -0.625841 -2.667666 6.733698 7 1 0 -2.099589 -0.917050 8.267359 8 8 0 -0.759903 1.685527 8.099457 9 8 0 1.708826 -1.185284 5.769709 10 6 0 -2.608281 1.680252 3.817323 11 6 0 -1.282736 1.322521 3.353035 12 6 0 -0.245216 2.152998 3.544798 13 6 0 -0.392388 3.469810 4.212004 14 6 0 -1.660019 3.618292 5.038767 15 6 0 -2.785288 2.755376 4.602453 16 1 0 -3.444960 1.037415 3.508338 17 1 0 -1.167825 0.356940 2.839875 18 1 0 0.766137 1.906493 3.187484 19 1 0 0.495057 3.648881 4.876690 20 1 0 -1.433954 3.371320 6.115626 21 1 0 -3.779495 3.035495 4.981627 22 1 0 -1.987129 4.692554 5.011956 23 1 0 -0.364843 4.266038 3.416739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497418 0.000000 3 C 2.303813 1.348737 0.000000 4 C 2.272959 2.303938 1.497608 0.000000 5 O 1.409655 2.356280 2.355842 1.408959 0.000000 6 H 2.269781 1.090348 2.215268 3.379151 3.383809 7 H 3.377168 2.213259 1.089624 2.270572 3.382105 8 O 3.403596 3.504632 2.507857 1.216933 2.241223 9 O 1.216658 2.507243 3.504594 3.403778 2.241824 10 C 4.976293 5.035758 4.788632 4.513393 4.689571 11 C 4.310468 4.723789 4.809209 4.435840 4.165943 12 C 4.318006 5.088910 5.149673 4.410136 3.893714 13 C 5.025411 5.779411 5.527897 4.497435 4.198829 14 C 5.295939 5.702601 5.133147 4.172899 4.370394 15 C 5.397257 5.484092 4.937835 4.387911 4.769370 16 H 5.469896 5.279639 5.077523 5.104548 5.389152 17 H 4.271237 4.621946 4.976298 4.867406 4.480811 18 H 4.292921 5.302598 5.583208 4.832344 4.007178 19 H 4.803737 5.739767 5.488257 4.259718 3.802991 20 H 4.792263 5.150357 4.420123 3.320238 3.700898 21 H 6.164544 6.047989 5.328011 4.888619 5.513436 22 H 6.374133 6.776044 6.119550 5.108473 5.367830 23 H 6.078749 6.865741 6.642613 5.619635 5.287484 6 7 8 9 10 6 H 0.000000 7 H 2.754761 0.000000 8 O 4.564379 2.931955 0.000000 9 O 2.928719 4.562261 4.445662 0.000000 10 C 5.598187 5.177602 4.664033 5.537194 0.000000 11 C 5.270862 5.462006 4.788909 4.591171 1.449346 12 C 5.792474 5.930133 4.607424 4.462358 2.425250 13 C 6.639431 6.213290 4.293136 5.339611 2.875496 14 C 6.592085 5.584474 3.730096 5.912507 2.479339 15 C 6.214081 5.233395 4.180406 6.090021 1.343001 16 H 5.663745 5.317728 5.357980 6.051090 1.099428 17 H 4.960226 5.652329 5.440106 4.386058 2.186658 18 H 5.952828 6.479962 5.148310 4.137104 3.440142 19 H 6.678596 6.251123 3.976922 5.063583 3.824718 20 H 6.124085 4.843877 2.689206 5.546113 3.085604 21 H 6.748432 5.407470 4.545461 6.968337 2.136359 22 H 7.680517 6.486752 4.481178 6.984501 3.299537 23 H 7.690682 7.307685 5.361246 6.289156 3.446705 11 12 13 14 15 11 C 0.000000 12 C 1.342726 0.000000 13 C 2.478184 1.483515 0.000000 14 C 2.873081 2.526004 1.520682 0.000000 15 C 2.423176 2.816641 2.527616 1.483652 0.000000 16 H 2.186462 3.388837 3.966092 3.491296 2.140944 17 H 1.099493 2.138679 3.489126 3.964063 3.387531 18 H 2.136893 1.100578 2.199041 3.499105 3.916039 19 H 3.300609 2.135323 1.123134 2.161379 3.410898 20 H 3.442725 3.083272 2.172173 1.127709 2.120185 21 H 3.438080 3.915918 3.500492 2.198885 1.100312 22 H 3.821689 3.411181 2.162920 1.123280 2.134809 23 H 3.083971 2.120294 1.125693 2.174404 3.089753 16 17 18 19 20 16 H 0.000000 17 H 2.468852 0.000000 18 H 4.311795 2.502430 0.000000 19 H 4.920962 4.213154 2.441888 0.000000 20 H 4.035989 4.459581 3.944634 2.309347 0.000000 21 H 2.504959 4.310752 5.015612 4.319612 2.626842 22 H 4.212621 4.918002 4.321030 2.696070 1.808245 23 H 4.463128 4.032195 2.626619 1.803266 3.037682 21 22 23 21 H 0.000000 22 H 2.441176 0.000000 23 H 3.952589 2.314831 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366011 -0.872778 0.136034 2 6 0 -2.752122 -0.144939 -1.114338 3 6 0 -2.297498 1.121064 -1.016118 4 6 0 -1.571289 1.251352 0.287138 5 8 0 -1.666745 0.022820 0.970337 6 1 0 -3.312412 -0.631960 -1.912926 7 1 0 -2.424851 1.966495 -1.691625 8 8 0 -0.947459 2.141158 0.834867 9 8 0 -2.531710 -2.003163 0.554401 10 6 0 2.261444 -0.232003 -1.578480 11 6 0 1.794580 -1.400613 -0.859458 12 6 0 1.897462 -1.465398 0.477753 13 6 0 2.501375 -0.375865 1.283375 14 6 0 2.582151 0.964317 0.569330 15 6 0 2.632940 0.872341 -0.910597 16 1 0 2.289188 -0.288924 -2.676083 17 1 0 1.363354 -2.221586 -1.450162 18 1 0 1.562053 -2.349379 1.041091 19 1 0 1.911472 -0.245379 2.230168 20 1 0 1.684323 1.588485 0.845093 21 1 0 2.973256 1.777238 -1.435986 22 1 0 3.488866 1.516837 0.935866 23 1 0 3.533879 -0.703221 1.589900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1514363 0.4941533 0.4447286 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 431.6129760568 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005524 0.000974 -0.001604 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.947070672686E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9980 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 -0.000269628 0.000301518 -0.000150053 2 6 0.000419494 0.000014998 0.000284885 3 6 0.001620623 -0.000515480 0.001549832 4 6 -0.000096690 -0.000154107 -0.000003921 5 8 -0.000258325 -0.000259665 -0.000518459 6 1 0.000257821 -0.000056939 -0.000032922 7 1 -0.001666484 0.000893364 -0.001326342 8 8 0.000211217 0.000046791 0.000247137 9 8 -0.000030327 0.000010599 0.000019602 10 6 0.000518353 -0.000729551 0.001587008 11 6 -0.000207151 -0.000085859 -0.001100204 12 6 0.000011904 0.000547918 -0.000357616 13 6 -0.000031404 -0.000294556 0.000401396 14 6 -0.000275266 -0.000307371 0.000119133 15 6 -0.000323288 0.000570238 -0.000812834 16 1 -0.000109763 0.000147646 -0.000056785 17 1 -0.000066650 0.000059562 -0.000322717 18 1 0.000065583 -0.000100287 0.000219384 19 1 0.000373289 0.000045722 0.000298549 20 1 -0.000012912 -0.000098927 -0.000082726 21 1 0.000026145 0.000124197 -0.000041302 22 1 0.000148210 0.000047317 0.000293045 23 1 -0.000304750 -0.000207130 -0.000214088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001666484 RMS 0.000524598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002269845 RMS 0.000341045 Search for a saddle point. Step number 46 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19871 0.00095 0.00328 0.01360 0.01897 Eigenvalues --- 0.02176 0.02656 0.02866 0.03244 0.03459 Eigenvalues --- 0.04080 0.04184 0.04629 0.04760 0.05126 Eigenvalues --- 0.05719 0.06476 0.07146 0.07892 0.07906 Eigenvalues --- 0.08608 0.09038 0.10060 0.11221 0.12070 Eigenvalues --- 0.12650 0.13836 0.14483 0.15155 0.15894 Eigenvalues --- 0.18029 0.18743 0.21398 0.23636 0.25017 Eigenvalues --- 0.25779 0.29303 0.31479 0.31884 0.32658 Eigenvalues --- 0.32862 0.33068 0.35715 0.36192 0.36358 Eigenvalues --- 0.36788 0.37555 0.38493 0.39492 0.41587 Eigenvalues --- 0.41798 0.43600 0.46104 0.49244 0.57382 Eigenvalues --- 0.68077 0.74235 0.77945 0.85223 1.18579 Eigenvalues --- 1.20109 2.24838 8.75635 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 -0.53066 -0.48913 -0.45099 0.20721 0.18478 A15 A16 D22 A14 D23 1 0.17216 -0.16913 0.14198 -0.12185 0.12139 RFO step: Lambda0=8.613878376D-08 Lambda=-5.43314318D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02074453 RMS(Int)= 0.00009614 Iteration 2 RMS(Cart)= 0.00013539 RMS(Int)= 0.00002367 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82971 -0.00019 0.00000 0.00000 0.00000 2.82971 R2 2.66386 -0.00042 0.00000 -0.00012 -0.00012 2.66374 R3 2.29915 -0.00004 0.00000 0.00000 0.00000 2.29915 R4 2.54874 0.00029 0.00000 0.00004 0.00004 2.54879 R5 2.06046 0.00002 0.00000 0.00002 0.00002 2.06048 R6 2.83007 -0.00004 0.00000 -0.00005 -0.00005 2.83002 R7 2.05909 0.00072 0.00000 0.00073 0.00073 2.05982 R8 2.66255 -0.00003 0.00000 0.00002 0.00002 2.66257 R9 2.29967 0.00009 0.00000 0.00000 0.00000 2.29967 R10 9.78425 -0.00006 0.00000 0.08464 0.08464 9.86889 R11 2.73887 0.00015 0.00000 0.00059 0.00062 2.73948 R12 2.53790 -0.00003 0.00000 0.00044 0.00047 2.53837 R13 2.07762 0.00001 0.00000 -0.00004 -0.00004 2.07757 R14 2.53739 0.00013 0.00000 0.00033 0.00033 2.53772 R15 2.07774 0.00009 0.00000 -0.00003 -0.00003 2.07771 R16 2.80344 -0.00013 0.00000 0.00030 0.00028 2.80372 R17 2.07979 0.00001 0.00000 -0.00022 -0.00022 2.07957 R18 2.87367 0.00003 0.00000 -0.00039 -0.00042 2.87325 R19 2.12242 0.00048 0.00000 -0.00055 -0.00055 2.12186 R20 2.12725 0.00000 0.00000 0.00021 0.00021 2.12746 R21 2.80370 -0.00021 0.00000 0.00030 0.00029 2.80399 R22 2.13106 -0.00006 0.00000 -0.00024 -0.00024 2.13082 R23 2.12269 0.00000 0.00000 -0.00015 -0.00015 2.12254 R24 2.07929 -0.00001 0.00000 -0.00018 -0.00018 2.07911 A1 1.88946 0.00004 0.00000 0.00008 0.00008 1.88955 A2 2.35127 -0.00002 0.00000 -0.00005 -0.00005 2.35121 A3 2.04241 -0.00002 0.00000 -0.00002 -0.00002 2.04239 A4 1.88444 0.00006 0.00000 -0.00003 -0.00003 1.88441 A5 2.12583 -0.00027 0.00000 -0.00030 -0.00030 2.12554 A6 2.27289 0.00022 0.00000 0.00032 0.00032 2.27321 A7 1.88440 -0.00021 0.00000 0.00002 0.00001 1.88441 A8 2.27019 0.00040 0.00000 0.00055 0.00054 2.27073 A9 2.12782 -0.00019 0.00000 -0.00037 -0.00037 2.12745 A10 1.88942 0.00002 0.00000 0.00009 0.00009 1.88950 A11 2.35163 0.00010 0.00000 0.00000 0.00000 2.35163 A12 2.04209 -0.00013 0.00000 -0.00007 -0.00007 2.04201 A13 1.87611 0.00010 0.00000 0.00000 0.00000 1.87611 A14 1.10538 0.00227 0.00000 0.00712 0.00712 1.11250 A15 1.63249 0.00100 0.00000 -0.01267 -0.01267 1.61982 A16 1.48276 -0.00102 0.00000 -0.00714 -0.00715 1.47561 A17 1.59381 0.00037 0.00000 0.01995 0.01995 1.61376 A18 2.10065 0.00042 0.00000 -0.00061 -0.00066 2.09999 A19 2.05066 -0.00023 0.00000 0.00057 0.00061 2.05127 A20 2.13184 -0.00018 0.00000 0.00005 0.00005 2.13190 A21 2.10399 -0.00032 0.00000 -0.00031 -0.00033 2.10365 A22 2.05089 0.00014 0.00000 -0.00007 -0.00006 2.05082 A23 2.12830 0.00018 0.00000 0.00040 0.00041 2.12871 A24 2.13717 -0.00006 0.00000 -0.00246 -0.00254 2.13463 A25 2.12369 0.00005 0.00000 0.00088 0.00092 2.12461 A26 2.02193 0.00002 0.00000 0.00149 0.00152 2.02346 A27 1.99751 0.00032 0.00000 -0.00330 -0.00343 1.99408 A28 1.90636 -0.00011 0.00000 0.00301 0.00305 1.90941 A29 1.88355 -0.00019 0.00000 -0.00108 -0.00104 1.88251 A30 1.89794 0.00002 0.00000 0.00149 0.00153 1.89947 A31 1.91285 -0.00023 0.00000 -0.00079 -0.00077 1.91209 A32 1.86083 0.00018 0.00000 0.00095 0.00093 1.86176 A33 1.99936 -0.00010 0.00000 -0.00327 -0.00337 1.99598 A34 1.90781 0.00011 0.00000 0.00099 0.00101 1.90882 A35 1.89986 -0.00008 0.00000 -0.00027 -0.00023 1.89962 A36 1.88125 -0.00002 0.00000 0.00132 0.00135 1.88260 A37 1.90535 0.00016 0.00000 0.00158 0.00161 1.90696 A38 1.86567 -0.00007 0.00000 -0.00015 -0.00016 1.86550 A39 2.13834 -0.00018 0.00000 -0.00157 -0.00161 2.13673 A40 2.12275 0.00018 0.00000 0.00019 0.00021 2.12296 A41 2.02183 0.00000 0.00000 0.00128 0.00129 2.02313 D1 0.00082 0.00019 0.00000 -0.00011 -0.00011 0.00071 D2 -3.13291 -0.00005 0.00000 -0.00039 -0.00039 -3.13331 D3 3.13113 0.00015 0.00000 0.00103 0.00103 3.13215 D4 -0.00261 -0.00010 0.00000 0.00075 0.00075 -0.00186 D5 -0.02614 0.00002 0.00000 0.00221 0.00221 -0.02393 D6 3.12445 0.00006 0.00000 0.00130 0.00130 3.12575 D7 0.02341 -0.00032 0.00000 -0.00191 -0.00191 0.02150 D8 -3.07568 -0.00055 0.00000 -0.00727 -0.00727 -3.08295 D9 -3.12693 -0.00005 0.00000 -0.00161 -0.00161 -3.12853 D10 0.05716 -0.00028 0.00000 -0.00696 -0.00696 0.05020 D11 -0.04033 0.00035 0.00000 0.00334 0.00334 -0.03699 D12 3.08953 0.00012 0.00000 0.00444 0.00445 3.09398 D13 3.06295 0.00057 0.00000 0.00819 0.00819 3.07114 D14 -0.09037 0.00035 0.00000 0.00930 0.00930 -0.08107 D15 -1.86305 -0.00015 0.00000 0.00620 0.00620 -1.85685 D16 1.32617 -0.00041 0.00000 0.00019 0.00019 1.32636 D17 0.04006 -0.00021 0.00000 -0.00335 -0.00335 0.03671 D18 -3.09218 -0.00003 0.00000 -0.00423 -0.00423 -3.09641 D19 0.23298 0.00050 0.00000 -0.00950 -0.00942 0.22356 D20 -1.86475 0.00016 0.00000 -0.00958 -0.00963 -1.87438 D21 2.28638 0.00035 0.00000 -0.00803 -0.00806 2.27832 D22 -1.66431 0.00093 0.00000 0.01138 0.01138 -1.65293 D23 1.48240 0.00079 0.00000 0.00816 0.00816 1.49056 D24 -0.15947 0.00034 0.00000 -0.00430 -0.00429 -0.16376 D25 2.98724 0.00020 0.00000 -0.00752 -0.00751 2.97973 D26 2.98991 0.00001 0.00000 -0.00458 -0.00458 2.98533 D27 -0.14656 -0.00013 0.00000 -0.00780 -0.00780 -0.15436 D28 1.58479 -0.00005 0.00000 -0.01908 -0.01907 1.56572 D29 -1.53118 0.00021 0.00000 -0.01421 -0.01422 -1.54540 D30 -0.00604 -0.00058 0.00000 -0.00023 -0.00024 -0.00627 D31 -3.12201 -0.00032 0.00000 0.00463 0.00462 -3.11739 D32 3.12740 -0.00023 0.00000 0.00007 0.00007 3.12747 D33 0.01142 0.00003 0.00000 0.00493 0.00493 0.01635 D34 -0.01600 0.00013 0.00000 -0.01034 -0.01034 -0.02634 D35 -3.12632 -0.00017 0.00000 -0.00687 -0.00687 -3.13319 D36 3.12024 0.00028 0.00000 -0.00697 -0.00697 3.11327 D37 0.00992 -0.00002 0.00000 -0.00350 -0.00351 0.00642 D38 0.32423 -0.00033 0.00000 0.02723 0.02722 0.35145 D39 2.45647 -0.00016 0.00000 0.02914 0.02912 2.48559 D40 -1.81021 -0.00011 0.00000 0.03126 0.03126 -1.77895 D41 -2.84694 -0.00004 0.00000 0.02395 0.02394 -2.82299 D42 -0.71470 0.00013 0.00000 0.02586 0.02585 -0.68885 D43 1.30181 0.00018 0.00000 0.02797 0.02798 1.32979 D44 -0.45083 0.00007 0.00000 -0.02944 -0.02943 -0.48027 D45 1.66209 0.00006 0.00000 -0.02923 -0.02924 1.63285 D46 -2.58907 -0.00001 0.00000 -0.02901 -0.02900 -2.61807 D47 -2.58765 -0.00003 0.00000 -0.03219 -0.03218 -2.61983 D48 -0.47473 -0.00004 0.00000 -0.03198 -0.03198 -0.50671 D49 1.55730 -0.00011 0.00000 -0.03176 -0.03174 1.52555 D50 1.66758 -0.00013 0.00000 -0.03372 -0.03373 1.63385 D51 -2.50268 -0.00014 0.00000 -0.03352 -0.03354 -2.53622 D52 -0.47066 -0.00021 0.00000 -0.03329 -0.03330 -0.50396 D53 0.31485 0.00031 0.00000 0.01752 0.01750 0.33236 D54 -2.85098 0.00007 0.00000 0.01290 0.01289 -2.83808 D55 -1.81263 0.00024 0.00000 0.01744 0.01745 -1.79519 D56 1.30472 0.00001 0.00000 0.01283 0.01284 1.31755 D57 2.45011 0.00026 0.00000 0.01608 0.01606 2.46617 D58 -0.71572 0.00002 0.00000 0.01146 0.01145 -0.70427 Item Value Threshold Converged? Maximum Force 0.002270 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.080662 0.001800 NO RMS Displacement 0.020768 0.001200 NO Predicted change in Energy=-2.776840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752747 -0.902341 6.460134 2 6 0 -0.453053 -1.624969 6.975999 3 6 0 -1.177695 -0.754888 7.708807 4 6 0 -0.484015 0.571778 7.669903 5 8 0 0.702469 0.427880 6.923747 6 1 0 -0.630509 -2.677589 6.753775 7 1 0 -2.089602 -0.911275 8.285076 8 8 0 -0.726195 1.678362 8.114598 9 8 0 1.708733 -1.213032 5.774700 10 6 0 -2.615147 1.696043 3.790736 11 6 0 -1.285366 1.332890 3.342011 12 6 0 -0.246229 2.157702 3.550018 13 6 0 -0.401374 3.478002 4.208798 14 6 0 -1.668145 3.617181 5.038082 15 6 0 -2.795166 2.766924 4.581385 16 1 0 -3.452072 1.061561 3.465653 17 1 0 -1.168444 0.367054 2.829825 18 1 0 0.769838 1.905448 3.210921 19 1 0 0.486552 3.672578 4.867964 20 1 0 -1.444621 3.348703 6.110184 21 1 0 -3.791618 3.049049 4.952825 22 1 0 -1.989587 4.693382 5.031476 23 1 0 -0.387417 4.267854 3.406689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497418 0.000000 3 C 2.303809 1.348760 0.000000 4 C 2.272917 2.303944 1.497581 0.000000 5 O 1.409593 2.356300 2.355902 1.408972 0.000000 6 H 2.269609 1.090359 2.215463 3.379221 3.383734 7 H 3.377787 2.213896 1.090008 2.270638 3.382635 8 O 3.403608 3.504712 2.507832 1.216935 2.241185 9 O 1.216659 2.507216 3.504588 3.403746 2.241755 10 C 5.021951 5.084257 4.839898 4.566578 4.736092 11 C 4.344290 4.758944 4.841417 4.466778 4.195160 12 C 4.339423 5.107712 5.162009 4.420990 3.908242 13 C 5.058451 5.805204 5.547080 4.520201 4.229972 14 C 5.320624 5.719450 5.146679 4.195608 4.398544 15 C 5.438832 5.523441 4.979974 4.438359 4.815728 16 H 5.523073 5.341731 5.145545 5.169620 5.442442 17 H 4.299010 4.655180 5.006327 4.892516 4.501579 18 H 4.294340 5.304255 5.576850 4.820098 3.996601 19 H 4.851366 5.778467 5.517478 4.290434 3.847198 20 H 4.798153 5.144926 4.412064 3.326680 3.715251 21 H 6.207795 6.089802 5.375682 4.945667 5.563441 22 H 6.393245 6.787022 6.124616 5.120123 5.387241 23 H 6.111827 6.889822 6.660383 5.643164 5.320052 6 7 8 9 10 6 H 0.000000 7 H 2.755666 0.000000 8 O 4.564570 2.931580 0.000000 9 O 2.928408 4.562938 4.445689 0.000000 10 C 5.643318 5.222394 4.718499 5.576268 0.000000 11 C 5.305932 5.487893 4.817635 4.622156 1.449672 12 C 5.813069 5.936112 4.614707 4.486974 2.425458 13 C 6.664887 6.223497 4.312712 5.376840 2.872446 14 C 6.606392 5.588158 3.756493 5.939434 2.478600 15 C 6.248819 5.267286 4.236650 6.127737 1.343249 16 H 5.723129 5.382865 5.424346 6.094209 1.099404 17 H 4.995659 5.678241 5.462960 4.409888 2.186895 18 H 5.959615 6.469728 5.131835 4.144805 3.440662 19 H 6.717792 6.270960 3.998535 5.117136 3.832447 20 H 6.114996 4.826342 2.706262 5.555683 3.079165 21 H 6.784571 5.448387 4.612202 7.006759 2.136624 22 H 7.690554 6.481366 4.493567 7.008258 3.303756 23 H 7.713706 7.315701 5.383739 6.327830 3.424104 11 12 13 14 15 11 C 0.000000 12 C 1.342903 0.000000 13 C 2.476746 1.483663 0.000000 14 C 2.870743 2.523145 1.520457 0.000000 15 C 2.423220 2.816371 2.524815 1.483808 0.000000 16 H 2.187126 3.389111 3.962097 3.490863 2.141178 17 H 1.099475 2.139060 3.488261 3.960989 3.387265 18 H 2.137492 1.100459 2.200097 3.494612 3.915299 19 H 3.307925 2.137475 1.122842 2.162112 3.416432 20 H 3.428067 3.067422 2.172636 1.127584 2.121241 21 H 3.438200 3.915629 3.497332 2.199814 1.100218 22 H 3.826634 3.415214 2.162491 1.123199 2.136066 23 H 3.069937 2.119722 1.125806 2.173725 3.070823 16 17 18 19 20 16 H 0.000000 17 H 2.470137 0.000000 18 H 4.312952 2.503763 0.000000 19 H 4.929163 4.221317 2.439015 0.000000 20 H 4.031677 4.441538 3.923333 2.318929 0.000000 21 H 2.505410 4.310600 5.014871 4.324203 2.633945 22 H 4.216727 4.923277 4.324514 2.683289 1.807971 23 H 4.435753 4.019829 2.637902 1.803746 3.044897 21 22 23 21 H 0.000000 22 H 2.440765 0.000000 23 H 3.932507 2.321196 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382280 -0.873870 0.134487 2 6 0 -2.761668 -0.154466 -1.122805 3 6 0 -2.307294 1.112114 -1.030751 4 6 0 -1.590268 1.251848 0.276573 5 8 0 -1.687119 0.027086 0.966341 6 1 0 -3.317638 -0.647154 -1.920953 7 1 0 -2.425558 1.952006 -1.715377 8 8 0 -0.973252 2.146748 0.823727 9 8 0 -2.549667 -2.001636 0.559203 10 6 0 2.301670 -0.262886 -1.570595 11 6 0 1.818603 -1.413140 -0.832278 12 6 0 1.902753 -1.448267 0.507525 13 6 0 2.513565 -0.347563 1.292773 14 6 0 2.587251 0.979794 0.554881 15 6 0 2.664881 0.855740 -0.921693 16 1 0 2.348767 -0.345292 -2.665894 17 1 0 1.388484 -2.243532 -1.410458 18 1 0 1.549462 -2.314447 1.087117 19 1 0 1.934582 -0.201939 2.243744 20 1 0 1.676399 1.596509 0.802787 21 1 0 3.013124 1.748860 -1.461639 22 1 0 3.479617 1.552073 0.926037 23 1 0 3.549785 -0.670500 1.591769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1516343 0.4877014 0.4396224 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 430.9048419825 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005984 0.001909 -0.000696 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.947471478142E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9980 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 -0.000246895 0.000269414 -0.000160323 2 6 0.000392378 0.000036472 0.000334249 3 6 0.001270440 -0.000505075 0.001410037 4 6 -0.000081323 -0.000111409 0.000002617 5 8 -0.000240782 -0.000248020 -0.000431744 6 1 0.000215957 -0.000042671 -0.000043685 7 1 -0.001297813 0.000843486 -0.001290237 8 8 0.000157006 0.000039297 0.000169433 9 8 -0.000019843 0.000005053 0.000018033 10 6 0.000574625 -0.000419003 0.001440888 11 6 -0.000197014 -0.000170331 -0.000855908 12 6 -0.000082253 0.000492888 -0.000567827 13 6 0.000000340 -0.000295784 0.000406756 14 6 -0.000324403 -0.000101136 0.000097475 15 6 -0.000301174 0.000168443 -0.000601522 16 1 -0.000060145 0.000107308 -0.000024378 17 1 -0.000046298 0.000046670 -0.000264472 18 1 0.000030521 -0.000065161 0.000129935 19 1 0.000325876 -0.000004167 0.000351438 20 1 0.000004124 -0.000127968 -0.000089353 21 1 0.000022224 0.000219674 -0.000134890 22 1 0.000109461 0.000032073 0.000267146 23 1 -0.000205009 -0.000170053 -0.000163665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440888 RMS 0.000453704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001937320 RMS 0.000312726 Search for a saddle point. Step number 47 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.19869 0.00112 0.00327 0.01360 0.01898 Eigenvalues --- 0.02174 0.02654 0.02866 0.03246 0.03461 Eigenvalues --- 0.04076 0.04184 0.04629 0.04759 0.05133 Eigenvalues --- 0.05720 0.06476 0.07142 0.07888 0.07906 Eigenvalues --- 0.08608 0.09038 0.10058 0.11222 0.12066 Eigenvalues --- 0.12650 0.13829 0.14471 0.15152 0.15891 Eigenvalues --- 0.18028 0.18711 0.21312 0.23542 0.24994 Eigenvalues --- 0.25765 0.29300 0.31479 0.31874 0.32654 Eigenvalues --- 0.32844 0.33063 0.35704 0.36190 0.36350 Eigenvalues --- 0.36769 0.37554 0.38487 0.39435 0.41567 Eigenvalues --- 0.41794 0.43579 0.46070 0.49227 0.57372 Eigenvalues --- 0.67972 0.74183 0.77935 0.85197 1.18579 Eigenvalues --- 1.20109 2.24711 8.75448 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 -0.53075 -0.48967 -0.44928 0.20721 0.18463 A15 A16 D22 A14 D23 1 0.17253 -0.16914 0.14146 -0.12204 0.12098 RFO step: Lambda0=1.627124958D-07 Lambda=-4.43645447D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01985560 RMS(Int)= 0.00008671 Iteration 2 RMS(Cart)= 0.00012504 RMS(Int)= 0.00001704 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82971 -0.00017 0.00000 -0.00009 -0.00009 2.82962 R2 2.66374 -0.00037 0.00000 -0.00007 -0.00008 2.66367 R3 2.29915 -0.00003 0.00000 0.00000 0.00000 2.29915 R4 2.54879 0.00021 0.00000 -0.00008 -0.00008 2.54871 R5 2.06048 0.00001 0.00000 0.00000 0.00000 2.06048 R6 2.83002 -0.00004 0.00000 0.00003 0.00003 2.83005 R7 2.05982 0.00044 0.00000 0.00055 0.00055 2.06036 R8 2.66257 -0.00003 0.00000 0.00002 0.00002 2.66259 R9 2.29967 0.00007 0.00000 0.00000 0.00000 2.29967 R10 9.86889 -0.00012 0.00000 0.06127 0.06127 9.93016 R11 2.73948 0.00005 0.00000 0.00039 0.00041 2.73989 R12 2.53837 -0.00015 0.00000 0.00017 0.00019 2.53856 R13 2.07757 -0.00001 0.00000 -0.00001 -0.00001 2.07757 R14 2.53772 0.00003 0.00000 0.00010 0.00010 2.53782 R15 2.07771 0.00008 0.00000 -0.00001 -0.00001 2.07770 R16 2.80372 -0.00006 0.00000 0.00027 0.00026 2.80397 R17 2.07957 0.00000 0.00000 -0.00021 -0.00021 2.07936 R18 2.87325 0.00009 0.00000 -0.00006 -0.00008 2.87317 R19 2.12186 0.00046 0.00000 -0.00033 -0.00033 2.12154 R20 2.12746 -0.00001 0.00000 0.00019 0.00019 2.12765 R21 2.80399 -0.00016 0.00000 0.00076 0.00075 2.80474 R22 2.13082 -0.00005 0.00000 -0.00025 -0.00025 2.13057 R23 2.12254 0.00000 0.00000 -0.00026 -0.00026 2.12228 R24 2.07911 -0.00001 0.00000 -0.00025 -0.00025 2.07886 A1 1.88955 0.00002 0.00000 -0.00004 -0.00004 1.88951 A2 2.35121 -0.00001 0.00000 0.00006 0.00007 2.35128 A3 2.04239 -0.00001 0.00000 -0.00002 -0.00002 2.04237 A4 1.88441 0.00006 0.00000 0.00016 0.00016 1.88457 A5 2.12554 -0.00024 0.00000 -0.00029 -0.00029 2.12524 A6 2.27321 0.00018 0.00000 0.00014 0.00014 2.27335 A7 1.88441 -0.00018 0.00000 -0.00008 -0.00008 1.88433 A8 2.27073 0.00035 0.00000 0.00031 0.00030 2.27104 A9 2.12745 -0.00017 0.00000 -0.00007 -0.00007 2.12738 A10 1.88950 0.00001 0.00000 0.00007 0.00007 1.88957 A11 2.35163 0.00009 0.00000 0.00001 0.00001 2.35163 A12 2.04201 -0.00010 0.00000 -0.00007 -0.00007 2.04195 A13 1.87611 0.00010 0.00000 0.00004 0.00004 1.87615 A14 1.11250 0.00194 0.00000 0.01061 0.01061 1.12311 A15 1.61982 0.00096 0.00000 -0.01148 -0.01147 1.60835 A16 1.47561 -0.00103 0.00000 -0.00663 -0.00663 1.46898 A17 1.61376 0.00037 0.00000 0.01908 0.01908 1.63283 A18 2.09999 0.00047 0.00000 0.00011 0.00008 2.10007 A19 2.05127 -0.00030 0.00000 -0.00042 -0.00039 2.05088 A20 2.13190 -0.00017 0.00000 0.00032 0.00032 2.13222 A21 2.10365 -0.00031 0.00000 -0.00041 -0.00042 2.10323 A22 2.05082 0.00014 0.00000 0.00001 0.00001 2.05084 A23 2.12871 0.00016 0.00000 0.00040 0.00041 2.12911 A24 2.13463 -0.00005 0.00000 -0.00220 -0.00225 2.13238 A25 2.12461 0.00003 0.00000 0.00065 0.00068 2.12529 A26 2.02346 0.00003 0.00000 0.00149 0.00152 2.02497 A27 1.99408 0.00029 0.00000 -0.00276 -0.00285 1.99123 A28 1.90941 -0.00009 0.00000 0.00288 0.00291 1.91232 A29 1.88251 -0.00018 0.00000 -0.00112 -0.00110 1.88141 A30 1.89947 0.00001 0.00000 0.00121 0.00125 1.90072 A31 1.91209 -0.00021 0.00000 -0.00082 -0.00081 1.91128 A32 1.86176 0.00017 0.00000 0.00083 0.00082 1.86258 A33 1.99598 -0.00013 0.00000 -0.00304 -0.00311 1.99287 A34 1.90882 0.00011 0.00000 0.00073 0.00074 1.90957 A35 1.89962 -0.00005 0.00000 -0.00009 -0.00007 1.89956 A36 1.88260 -0.00004 0.00000 0.00060 0.00062 1.88322 A37 1.90696 0.00017 0.00000 0.00192 0.00194 1.90890 A38 1.86550 -0.00005 0.00000 0.00008 0.00006 1.86557 A39 2.13673 -0.00019 0.00000 -0.00204 -0.00206 2.13467 A40 2.12296 0.00021 0.00000 0.00156 0.00157 2.12453 A41 2.02313 -0.00002 0.00000 0.00041 0.00042 2.02354 D1 0.00071 0.00017 0.00000 0.00068 0.00068 0.00139 D2 -3.13331 -0.00005 0.00000 0.00001 0.00001 -3.13329 D3 3.13215 0.00013 0.00000 0.00174 0.00174 3.13390 D4 -0.00186 -0.00010 0.00000 0.00108 0.00108 -0.00078 D5 -0.02393 0.00002 0.00000 0.00163 0.00163 -0.02230 D6 3.12575 0.00005 0.00000 0.00078 0.00078 3.12653 D7 0.02150 -0.00028 0.00000 -0.00257 -0.00257 0.01893 D8 -3.08295 -0.00049 0.00000 -0.00753 -0.00753 -3.09048 D9 -3.12853 -0.00003 0.00000 -0.00183 -0.00183 -3.13036 D10 0.05020 -0.00024 0.00000 -0.00679 -0.00679 0.04341 D11 -0.03699 0.00030 0.00000 0.00365 0.00365 -0.03333 D12 3.09398 0.00007 0.00000 0.00485 0.00486 3.09883 D13 3.07114 0.00050 0.00000 0.00813 0.00813 3.07928 D14 -0.08107 0.00028 0.00000 0.00933 0.00933 -0.07174 D15 -1.85685 -0.00026 0.00000 0.00796 0.00796 -1.84888 D16 1.32636 -0.00050 0.00000 0.00240 0.00240 1.32876 D17 0.03671 -0.00018 0.00000 -0.00316 -0.00316 0.03355 D18 -3.09641 0.00000 0.00000 -0.00411 -0.00411 -3.10053 D19 0.22356 0.00054 0.00000 -0.00786 -0.00780 0.21576 D20 -1.87438 0.00014 0.00000 -0.00891 -0.00895 -1.88333 D21 2.27832 0.00034 0.00000 -0.00765 -0.00767 2.27064 D22 -1.65293 0.00089 0.00000 0.01098 0.01098 -1.64195 D23 1.49056 0.00078 0.00000 0.00978 0.00978 1.50034 D24 -0.16376 0.00026 0.00000 -0.00340 -0.00339 -0.16715 D25 2.97973 0.00015 0.00000 -0.00459 -0.00459 2.97514 D26 2.98533 0.00000 0.00000 -0.00452 -0.00452 2.98081 D27 -0.15436 -0.00011 0.00000 -0.00572 -0.00572 -0.16009 D28 1.56572 -0.00005 0.00000 -0.01946 -0.01946 1.54626 D29 -1.54540 0.00015 0.00000 -0.01659 -0.01660 -1.56199 D30 -0.00627 -0.00052 0.00000 -0.00223 -0.00223 -0.00850 D31 -3.11739 -0.00032 0.00000 0.00064 0.00063 -3.11675 D32 3.12747 -0.00025 0.00000 -0.00105 -0.00105 3.12642 D33 0.01635 -0.00004 0.00000 0.00182 0.00182 0.01817 D34 -0.02634 0.00021 0.00000 -0.00696 -0.00696 -0.03330 D35 -3.13319 -0.00012 0.00000 -0.00501 -0.00501 -3.13820 D36 3.11327 0.00033 0.00000 -0.00571 -0.00571 3.10757 D37 0.00642 -0.00001 0.00000 -0.00375 -0.00376 0.00266 D38 0.35145 -0.00039 0.00000 0.02111 0.02110 0.37255 D39 2.48559 -0.00024 0.00000 0.02292 0.02291 2.50850 D40 -1.77895 -0.00018 0.00000 0.02481 0.02481 -1.75413 D41 -2.82299 -0.00007 0.00000 0.01925 0.01924 -2.80375 D42 -0.68885 0.00008 0.00000 0.02106 0.02105 -0.66780 D43 1.32979 0.00013 0.00000 0.02295 0.02296 1.35275 D44 -0.48027 0.00011 0.00000 -0.02474 -0.02474 -0.50501 D45 1.63285 0.00005 0.00000 -0.02550 -0.02551 1.60734 D46 -2.61807 0.00002 0.00000 -0.02506 -0.02506 -2.64313 D47 -2.61983 0.00002 0.00000 -0.02748 -0.02747 -2.64730 D48 -0.50671 -0.00004 0.00000 -0.02824 -0.02824 -0.53495 D49 1.52555 -0.00008 0.00000 -0.02780 -0.02779 1.49777 D50 1.63385 -0.00007 0.00000 -0.02870 -0.02871 1.60514 D51 -2.53622 -0.00013 0.00000 -0.02946 -0.02948 -2.56569 D52 -0.50396 -0.00016 0.00000 -0.02902 -0.02902 -0.53298 D53 0.33236 0.00027 0.00000 0.01650 0.01649 0.34885 D54 -2.83808 0.00008 0.00000 0.01381 0.01380 -2.82428 D55 -1.79519 0.00025 0.00000 0.01714 0.01714 -1.77805 D56 1.31755 0.00006 0.00000 0.01444 0.01445 1.33201 D57 2.46617 0.00024 0.00000 0.01571 0.01569 2.48186 D58 -0.70427 0.00006 0.00000 0.01302 0.01301 -0.69127 Item Value Threshold Converged? Maximum Force 0.001937 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.076378 0.001800 NO RMS Displacement 0.019872 0.001200 NO Predicted change in Energy=-2.246796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760986 -0.921010 6.470783 2 6 0 -0.450267 -1.632066 6.989805 3 6 0 -1.166594 -0.754314 7.721566 4 6 0 -0.459769 0.565389 7.681800 5 8 0 0.723137 0.410350 6.932180 6 1 0 -0.637079 -2.683477 6.769527 7 1 0 -2.082728 -0.900010 8.294470 8 8 0 -0.689084 1.673715 8.128961 9 8 0 1.712655 -1.240982 5.783611 10 6 0 -2.622638 1.710318 3.765918 11 6 0 -1.289388 1.341809 3.331375 12 6 0 -0.248880 2.161026 3.554448 13 6 0 -0.410162 3.483141 4.208403 14 6 0 -1.677290 3.614513 5.038336 15 6 0 -2.806125 2.777272 4.561235 16 1 0 -3.459113 1.083478 3.425236 17 1 0 -1.171207 0.376562 2.818381 18 1 0 0.770855 1.903665 3.230921 19 1 0 0.477308 3.688867 4.864498 20 1 0 -1.457870 3.324814 6.105610 21 1 0 -3.804556 3.064036 4.923302 22 1 0 -1.992321 4.692413 5.051014 23 1 0 -0.405785 4.268788 3.401927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497371 0.000000 3 C 2.303868 1.348720 0.000000 4 C 2.272925 2.303856 1.497598 0.000000 5 O 1.409553 2.356197 2.355983 1.408983 0.000000 6 H 2.269389 1.090361 2.215498 3.379173 3.383551 7 H 3.378311 2.214268 1.090297 2.270848 3.383157 8 O 3.403653 3.504697 2.507851 1.216933 2.241148 9 O 1.216659 2.507206 3.504652 3.403751 2.241708 10 C 5.068441 5.126810 4.882789 4.617684 4.786371 11 C 4.379528 4.788754 4.866475 4.496365 4.228909 12 C 4.361626 5.121502 5.167812 4.430076 3.926673 13 C 5.087877 5.822641 5.556126 4.536544 4.259739 14 C 5.344910 5.730655 5.152396 4.215142 4.428923 15 C 5.481600 5.557903 5.014764 4.487287 4.866148 16 H 5.576967 5.397545 5.204957 5.232860 5.499362 17 H 4.330947 4.685629 5.031911 4.918806 4.529131 18 H 4.298324 5.302994 5.566368 4.807883 3.991439 19 H 4.889947 5.804279 5.532369 4.309457 3.883866 20 H 4.804549 5.134951 4.397208 3.330917 3.732842 21 H 6.254555 6.129851 5.419310 5.004014 5.619399 22 H 6.411470 6.792339 6.122132 5.128555 5.408193 23 H 6.141110 6.906151 6.668557 5.659982 5.350205 6 7 8 9 10 6 H 0.000000 7 H 2.756103 0.000000 8 O 4.564635 2.931501 0.000000 9 O 2.928152 4.563508 4.445725 0.000000 10 C 5.680629 5.254817 4.772433 5.619254 0.000000 11 C 5.333791 5.503403 4.846376 4.657954 1.449890 12 C 5.827233 5.933021 4.621409 4.515578 2.425403 13 C 6.681170 6.221369 4.326962 5.413406 2.869450 14 C 6.613905 5.581013 3.780901 5.968500 2.477638 15 C 6.277029 5.289872 4.292828 6.169274 1.343350 16 H 5.773917 5.434897 5.490581 6.141028 1.099401 17 H 5.026002 5.696320 5.487924 4.441362 2.187095 18 H 5.962037 6.453143 5.116160 4.158367 3.440843 19 H 6.743720 6.275052 4.009741 5.164713 3.838124 20 H 6.100332 4.799030 2.722335 5.567980 3.072042 21 H 6.817285 5.481161 4.681390 7.050739 2.137528 22 H 7.693746 6.465552 4.503856 7.033400 3.307819 23 H 7.728403 7.312016 5.399954 6.365357 3.404804 11 12 13 14 15 11 C 0.000000 12 C 1.342957 0.000000 13 C 2.475382 1.483798 0.000000 14 C 2.868687 2.520893 1.520415 0.000000 15 C 2.423551 2.816537 2.522574 1.484206 0.000000 16 H 2.187064 3.388716 3.958262 3.490433 2.141454 17 H 1.099469 2.139344 3.487432 3.958365 3.387316 18 H 2.137844 1.100348 2.201140 3.491012 3.915062 19 H 3.313663 2.139598 1.122669 2.162877 3.421097 20 H 3.414245 3.053602 2.173052 1.127450 2.121954 21 H 3.438948 3.915612 3.494086 2.200345 1.100087 22 H 3.831164 3.418657 2.162304 1.123064 2.137738 23 H 3.058257 2.119090 1.125905 2.173162 3.054545 16 17 18 19 20 16 H 0.000000 17 H 2.470328 0.000000 18 H 4.313131 2.504763 0.000000 19 H 4.935072 4.227950 2.437558 0.000000 20 H 4.026533 4.424957 3.905216 2.327618 0.000000 21 H 2.507219 4.311351 5.014479 4.327612 2.640604 22 H 4.221261 4.928027 4.327238 2.672257 1.807799 23 H 4.412431 4.009466 2.647174 1.804238 3.050880 21 22 23 21 H 0.000000 22 H 2.439696 0.000000 23 H 3.913777 2.327239 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400104 -0.873034 0.132827 2 6 0 -2.765155 -0.164322 -1.134684 3 6 0 -2.308241 1.101822 -1.050099 4 6 0 -1.606746 1.252868 0.264392 5 8 0 -1.711391 0.033982 0.963391 6 1 0 -3.314154 -0.663331 -1.933731 7 1 0 -2.412084 1.934233 -1.746559 8 8 0 -0.997345 2.152910 0.811642 9 8 0 -2.573459 -1.996774 0.565744 10 6 0 2.342270 -0.296117 -1.560142 11 6 0 1.842191 -1.427120 -0.803219 12 6 0 1.906549 -1.431786 0.538187 13 6 0 2.520070 -0.318580 1.303707 14 6 0 2.591407 0.994295 0.540206 15 6 0 2.698106 0.836613 -0.931738 16 1 0 2.409102 -0.405501 -2.652044 17 1 0 1.415255 -2.267769 -1.368788 18 1 0 1.536270 -2.280216 1.133019 19 1 0 1.946539 -0.155440 2.254934 20 1 0 1.668655 1.604635 0.757362 21 1 0 3.058504 1.716444 -1.485094 22 1 0 3.469360 1.585160 0.916172 23 1 0 3.558031 -0.636995 1.601886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1515756 0.4816168 0.4349418 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 430.2374629751 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006517 0.002378 -0.000290 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.947792133050E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9980 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 -0.000198688 0.000256834 -0.000122707 2 6 0.000357536 -0.000038288 0.000286028 3 6 0.000984176 -0.000425343 0.001308423 4 6 -0.000092428 -0.000091487 0.000008488 5 8 -0.000218441 -0.000217664 -0.000372064 6 1 0.000180571 -0.000044229 -0.000059368 7 1 -0.000981435 0.000809767 -0.001216003 8 8 0.000100074 0.000035410 0.000098934 9 8 -0.000020554 0.000003201 0.000021699 10 6 0.000438905 -0.000307776 0.001219974 11 6 -0.000231178 -0.000256005 -0.000694059 12 6 -0.000026105 0.000478369 -0.000606395 13 6 -0.000034441 -0.000228094 0.000436598 14 6 -0.000343404 -0.000075813 -0.000009372 15 6 -0.000041996 0.000117429 -0.000372704 16 1 -0.000078667 0.000105628 0.000019886 17 1 -0.000031155 0.000025879 -0.000186613 18 1 0.000019165 -0.000005555 0.000043406 19 1 0.000247715 -0.000087651 0.000358018 20 1 0.000039030 -0.000112514 -0.000078517 21 1 -0.000012635 0.000166511 -0.000201366 22 1 0.000055835 0.000010444 0.000225723 23 1 -0.000111879 -0.000119054 -0.000108008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308423 RMS 0.000390688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001604047 RMS 0.000283713 Search for a saddle point. Step number 48 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19867 0.00137 0.00327 0.01360 0.01898 Eigenvalues --- 0.02173 0.02653 0.02867 0.03246 0.03462 Eigenvalues --- 0.04072 0.04185 0.04630 0.04758 0.05139 Eigenvalues --- 0.05720 0.06475 0.07135 0.07884 0.07905 Eigenvalues --- 0.08608 0.09037 0.10057 0.11222 0.12063 Eigenvalues --- 0.12650 0.13820 0.14462 0.15149 0.15888 Eigenvalues --- 0.18026 0.18680 0.21235 0.23456 0.24967 Eigenvalues --- 0.25750 0.29298 0.31479 0.31866 0.32649 Eigenvalues --- 0.32828 0.33059 0.35694 0.36187 0.36344 Eigenvalues --- 0.36753 0.37552 0.38480 0.39386 0.41543 Eigenvalues --- 0.41790 0.43562 0.46040 0.49212 0.57362 Eigenvalues --- 0.67873 0.74139 0.77928 0.85176 1.18579 Eigenvalues --- 1.20109 2.24566 8.75263 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 0.53073 0.48995 0.44741 -0.20707 -0.18420 A15 A16 D22 A14 D23 1 -0.17322 0.16902 -0.14061 0.12261 -0.12021 RFO step: Lambda0=2.381824196D-07 Lambda=-3.24277925D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01686611 RMS(Int)= 0.00006295 Iteration 2 RMS(Cart)= 0.00009287 RMS(Int)= 0.00000928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82962 -0.00014 0.00000 0.00001 0.00001 2.82963 R2 2.66367 -0.00032 0.00000 -0.00014 -0.00014 2.66353 R3 2.29915 -0.00003 0.00000 0.00000 0.00000 2.29915 R4 2.54871 0.00023 0.00000 0.00004 0.00004 2.54875 R5 2.06048 0.00002 0.00000 0.00001 0.00001 2.06050 R6 2.83005 -0.00007 0.00000 -0.00006 -0.00006 2.82999 R7 2.06036 0.00023 0.00000 0.00031 0.00031 2.06068 R8 2.66259 -0.00004 0.00000 0.00005 0.00005 2.66264 R9 2.29967 0.00005 0.00000 0.00000 0.00000 2.29967 R10 9.93016 -0.00017 0.00000 0.03994 0.03994 9.97011 R11 2.73989 0.00004 0.00000 0.00031 0.00032 2.74021 R12 2.53856 -0.00019 0.00000 0.00020 0.00021 2.53877 R13 2.07757 -0.00001 0.00000 -0.00003 -0.00003 2.07754 R14 2.53782 0.00011 0.00000 0.00025 0.00026 2.53808 R15 2.07770 0.00006 0.00000 -0.00002 -0.00002 2.07768 R16 2.80397 -0.00001 0.00000 0.00036 0.00035 2.80432 R17 2.07936 0.00001 0.00000 -0.00016 -0.00016 2.07919 R18 2.87317 0.00003 0.00000 -0.00020 -0.00021 2.87296 R19 2.12154 0.00039 0.00000 -0.00033 -0.00033 2.12120 R20 2.12765 -0.00001 0.00000 0.00011 0.00011 2.12776 R21 2.80474 -0.00022 0.00000 0.00021 0.00021 2.80495 R22 2.13057 -0.00004 0.00000 -0.00010 -0.00010 2.13047 R23 2.12228 0.00000 0.00000 -0.00023 -0.00023 2.12205 R24 2.07886 -0.00001 0.00000 -0.00016 -0.00016 2.07870 A1 1.88951 0.00003 0.00000 0.00010 0.00010 1.88960 A2 2.35128 -0.00002 0.00000 -0.00007 -0.00007 2.35121 A3 2.04237 -0.00001 0.00000 -0.00002 -0.00002 2.04235 A4 1.88457 0.00001 0.00000 -0.00005 -0.00005 1.88452 A5 2.12524 -0.00020 0.00000 -0.00035 -0.00035 2.12489 A6 2.27335 0.00018 0.00000 0.00040 0.00040 2.27375 A7 1.88433 -0.00013 0.00000 0.00003 0.00002 1.88435 A8 2.27104 0.00034 0.00000 0.00060 0.00059 2.27163 A9 2.12738 -0.00020 0.00000 -0.00049 -0.00049 2.12689 A10 1.88957 0.00001 0.00000 0.00007 0.00007 1.88964 A11 2.35163 0.00006 0.00000 0.00000 0.00000 2.35164 A12 2.04195 -0.00007 0.00000 -0.00006 -0.00006 2.04188 A13 1.87615 0.00009 0.00000 -0.00002 -0.00002 1.87613 A14 1.12311 0.00160 0.00000 0.01144 0.01144 1.13455 A15 1.60835 0.00089 0.00000 -0.00885 -0.00885 1.59950 A16 1.46898 -0.00102 0.00000 -0.00471 -0.00471 1.46427 A17 1.63283 0.00036 0.00000 0.01564 0.01564 1.64848 A18 2.10007 0.00040 0.00000 -0.00006 -0.00008 2.09999 A19 2.05088 -0.00024 0.00000 0.00020 0.00021 2.05109 A20 2.13222 -0.00016 0.00000 -0.00012 -0.00012 2.13209 A21 2.10323 -0.00030 0.00000 -0.00029 -0.00029 2.10294 A22 2.05084 0.00014 0.00000 -0.00010 -0.00010 2.05074 A23 2.12911 0.00016 0.00000 0.00039 0.00040 2.12951 A24 2.13238 -0.00006 0.00000 -0.00155 -0.00157 2.13081 A25 2.12529 0.00005 0.00000 0.00070 0.00071 2.12600 A26 2.02497 0.00001 0.00000 0.00082 0.00083 2.02580 A27 1.99123 0.00026 0.00000 -0.00215 -0.00219 1.98903 A28 1.91232 -0.00009 0.00000 0.00178 0.00179 1.91411 A29 1.88141 -0.00015 0.00000 -0.00080 -0.00079 1.88062 A30 1.90072 0.00000 0.00000 0.00108 0.00109 1.90181 A31 1.91128 -0.00018 0.00000 -0.00062 -0.00062 1.91066 A32 1.86258 0.00015 0.00000 0.00089 0.00089 1.86347 A33 1.99287 -0.00011 0.00000 -0.00236 -0.00240 1.99047 A34 1.90957 0.00008 0.00000 0.00003 0.00004 1.90961 A35 1.89956 -0.00003 0.00000 0.00045 0.00047 1.90003 A36 1.88322 -0.00004 0.00000 0.00040 0.00041 1.88364 A37 1.90890 0.00015 0.00000 0.00177 0.00178 1.91068 A38 1.86557 -0.00004 0.00000 -0.00018 -0.00019 1.86538 A39 2.13467 -0.00011 0.00000 -0.00149 -0.00151 2.13316 A40 2.12453 0.00007 0.00000 0.00012 0.00013 2.12466 A41 2.02354 0.00003 0.00000 0.00128 0.00128 2.02483 D1 0.00139 0.00013 0.00000 0.00025 0.00025 0.00164 D2 -3.13329 -0.00006 0.00000 -0.00061 -0.00061 -3.13390 D3 3.13390 0.00011 0.00000 0.00135 0.00135 3.13525 D4 -0.00078 -0.00009 0.00000 0.00049 0.00049 -0.00029 D5 -0.02230 0.00002 0.00000 0.00185 0.00185 -0.02045 D6 3.12653 0.00004 0.00000 0.00097 0.00097 3.12750 D7 0.01893 -0.00021 0.00000 -0.00212 -0.00212 0.01681 D8 -3.09048 -0.00043 0.00000 -0.00702 -0.00702 -3.09750 D9 -3.13036 0.00000 0.00000 -0.00117 -0.00117 -3.13153 D10 0.04341 -0.00022 0.00000 -0.00607 -0.00607 0.03735 D11 -0.03333 0.00024 0.00000 0.00333 0.00333 -0.03001 D12 3.09883 0.00001 0.00000 0.00440 0.00440 3.10323 D13 3.07928 0.00044 0.00000 0.00776 0.00776 3.08704 D14 -0.07174 0.00022 0.00000 0.00883 0.00883 -0.06291 D15 -1.84888 -0.00035 0.00000 0.00857 0.00857 -1.84032 D16 1.32876 -0.00059 0.00000 0.00307 0.00307 1.33183 D17 0.03355 -0.00015 0.00000 -0.00311 -0.00311 0.03045 D18 -3.10053 0.00003 0.00000 -0.00396 -0.00396 -3.10449 D19 0.21576 0.00050 0.00000 -0.00621 -0.00617 0.20958 D20 -1.88333 0.00016 0.00000 -0.00708 -0.00710 -1.89043 D21 2.27064 0.00036 0.00000 -0.00564 -0.00565 2.26499 D22 -1.64195 0.00086 0.00000 0.00925 0.00925 -1.63269 D23 1.50034 0.00075 0.00000 0.00904 0.00904 1.50938 D24 -0.16715 0.00019 0.00000 -0.00138 -0.00138 -0.16853 D25 2.97514 0.00009 0.00000 -0.00160 -0.00159 2.97355 D26 2.98081 0.00000 0.00000 -0.00379 -0.00379 2.97702 D27 -0.16009 -0.00010 0.00000 -0.00401 -0.00401 -0.16409 D28 1.54626 -0.00005 0.00000 -0.01787 -0.01787 1.52839 D29 -1.56199 0.00012 0.00000 -0.01446 -0.01446 -1.57645 D30 -0.00850 -0.00045 0.00000 -0.00480 -0.00480 -0.01331 D31 -3.11675 -0.00028 0.00000 -0.00139 -0.00140 -3.11815 D32 3.12642 -0.00025 0.00000 -0.00227 -0.00227 3.12414 D33 0.01817 -0.00008 0.00000 0.00113 0.00113 0.01930 D34 -0.03330 0.00025 0.00000 -0.00358 -0.00358 -0.03688 D35 -3.13820 -0.00008 0.00000 -0.00258 -0.00259 -3.14079 D36 3.10757 0.00036 0.00000 -0.00336 -0.00335 3.10421 D37 0.00266 0.00003 0.00000 -0.00236 -0.00236 0.00030 D38 0.37255 -0.00040 0.00000 0.01350 0.01350 0.38605 D39 2.50850 -0.00028 0.00000 0.01474 0.01473 2.52323 D40 -1.75413 -0.00023 0.00000 0.01629 0.01629 -1.73784 D41 -2.80375 -0.00009 0.00000 0.01256 0.01256 -2.79119 D42 -0.66780 0.00003 0.00000 0.01379 0.01379 -0.65401 D43 1.35275 0.00009 0.00000 0.01535 0.01535 1.36810 D44 -0.50501 0.00013 0.00000 -0.01814 -0.01814 -0.52315 D45 1.60734 0.00006 0.00000 -0.01920 -0.01920 1.58814 D46 -2.64313 0.00003 0.00000 -0.01915 -0.01914 -2.66227 D47 -2.64730 0.00006 0.00000 -0.01976 -0.01976 -2.66706 D48 -0.53495 -0.00001 0.00000 -0.02082 -0.02083 -0.55577 D49 1.49777 -0.00003 0.00000 -0.02077 -0.02076 1.47700 D50 1.60514 -0.00002 0.00000 -0.02110 -0.02110 1.58404 D51 -2.56569 -0.00009 0.00000 -0.02216 -0.02216 -2.58786 D52 -0.53298 -0.00011 0.00000 -0.02210 -0.02210 -0.55508 D53 0.34885 0.00024 0.00000 0.01465 0.01464 0.36349 D54 -2.82428 0.00008 0.00000 0.01141 0.01141 -2.81288 D55 -1.77805 0.00024 0.00000 0.01587 0.01587 -1.76218 D56 1.33201 0.00008 0.00000 0.01263 0.01263 1.34463 D57 2.48186 0.00024 0.00000 0.01493 0.01492 2.49678 D58 -0.69127 0.00007 0.00000 0.01169 0.01168 -0.67959 Item Value Threshold Converged? Maximum Force 0.001604 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.063576 0.001800 NO RMS Displacement 0.016872 0.001200 NO Predicted change in Energy=-1.624782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769568 -0.936187 6.481087 2 6 0 -0.448013 -1.636403 7.000052 3 6 0 -1.157334 -0.751773 7.730389 4 6 0 -0.437759 0.561027 7.692138 5 8 0 0.742977 0.395803 6.941222 6 1 0 -0.643657 -2.686244 6.779912 7 1 0 -2.078317 -0.887050 8.298369 8 8 0 -0.655441 1.670576 8.142071 9 8 0 1.718330 -1.264713 5.793932 10 6 0 -2.629637 1.721487 3.745648 11 6 0 -1.293858 1.348725 3.322076 12 6 0 -0.252230 2.163384 3.557109 13 6 0 -0.417394 3.485930 4.209643 14 6 0 -1.685643 3.611403 5.038573 15 6 0 -2.815751 2.786086 4.543695 16 1 0 -3.466015 1.101342 3.392745 17 1 0 -1.175036 0.384361 2.807594 18 1 0 0.770005 1.902654 3.244653 19 1 0 0.469129 3.697298 4.864921 20 1 0 -1.470525 3.303473 6.101553 21 1 0 -3.816237 3.076768 4.896589 22 1 0 -1.994894 4.690523 5.067968 23 1 0 -0.418180 4.269822 3.401370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497375 0.000000 3 C 2.303849 1.348740 0.000000 4 C 2.272869 2.303864 1.497564 0.000000 5 O 1.409478 2.356222 2.356034 1.409010 0.000000 6 H 2.269185 1.090368 2.215727 3.379249 3.383458 7 H 3.378666 2.214734 1.090463 2.270656 3.383380 8 O 3.403635 3.504761 2.507819 1.216932 2.241128 9 O 1.216659 2.507174 3.504629 3.403708 2.241629 10 C 5.108860 5.160044 4.915573 4.661092 4.831527 11 C 4.411111 4.811855 4.885075 4.522257 4.260866 12 C 4.381901 5.131332 5.170457 4.438516 3.945504 13 C 5.111111 5.833149 5.558894 4.547884 4.284493 14 C 5.365583 5.737474 5.153862 4.231243 4.456272 15 C 5.519358 5.585542 5.042005 4.529727 4.911836 16 H 5.624015 5.442082 5.251591 5.286498 5.550234 17 H 4.361179 4.710494 5.052230 4.943032 4.556950 18 H 4.305058 5.302030 5.557198 4.799873 3.991987 19 H 4.916446 5.817930 5.536292 4.318773 3.909718 20 H 4.810071 5.123984 4.381349 3.334303 3.749557 21 H 6.296352 6.163073 5.455082 5.055508 5.670496 22 H 6.426432 6.793805 6.116256 5.134557 5.426752 23 H 6.164246 6.916278 6.671070 5.671528 5.374650 6 7 8 9 10 6 H 0.000000 7 H 2.757002 0.000000 8 O 4.564811 2.930949 0.000000 9 O 2.927779 4.563920 4.445724 0.000000 10 C 5.707799 5.275954 4.819603 5.658416 0.000000 11 C 5.353537 5.511584 4.872731 4.691845 1.450058 12 C 5.835971 5.926152 4.628964 4.542943 2.425465 13 C 6.689784 6.212834 4.337760 5.444254 2.867502 14 C 6.616521 5.569250 3.802608 5.994507 2.476804 15 C 6.298020 5.304085 4.342765 6.207250 1.343461 16 H 5.812436 5.472162 5.547923 6.183959 1.099386 17 H 5.048791 5.707978 5.511894 4.473167 2.187171 18 H 5.962758 6.437036 5.105924 4.174968 3.441131 19 H 6.756855 6.268517 4.013972 5.200492 3.841738 20 H 6.084455 4.770314 2.737595 5.579583 3.065373 21 H 6.842841 5.504936 4.743539 7.091200 2.137632 22 H 7.692418 6.446067 4.512685 7.055487 3.311586 23 H 7.736423 7.302738 5.411711 6.396883 3.391619 11 12 13 14 15 11 C 0.000000 12 C 1.343093 0.000000 13 C 2.474593 1.483984 0.000000 14 C 2.866979 2.519160 1.520304 0.000000 15 C 2.423740 2.816513 2.520612 1.484316 0.000000 16 H 2.187341 3.388711 3.955714 3.489825 2.141469 17 H 1.099459 2.139689 3.487047 3.956234 3.387370 18 H 2.138308 1.100261 2.201791 3.488292 3.914793 19 H 3.317271 2.140940 1.122493 2.163465 3.424023 20 H 3.402609 3.042736 2.172948 1.127397 2.122321 21 H 3.439130 3.915434 3.491625 2.201232 1.100001 22 H 3.834997 3.421404 2.162469 1.122943 2.139053 23 H 3.050559 2.118697 1.125963 2.172651 3.042158 16 17 18 19 20 16 H 0.000000 17 H 2.470840 0.000000 18 H 4.313687 2.505877 0.000000 19 H 4.938791 4.232190 2.436502 0.000000 20 H 4.021070 4.411202 3.891548 2.333799 0.000000 21 H 2.507290 4.311485 5.014085 4.330176 2.646828 22 H 4.225256 4.931987 4.329129 2.664420 1.807532 23 H 4.396435 4.002775 2.653267 1.804739 3.054873 21 22 23 21 H 0.000000 22 H 2.439440 0.000000 23 H 3.899468 2.332502 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415963 -0.871723 0.131610 2 6 0 -2.764753 -0.174399 -1.146755 3 6 0 -2.305087 1.091228 -1.069327 4 6 0 -1.620524 1.253968 0.252637 5 8 0 -1.734246 0.041376 0.961153 6 1 0 -3.305567 -0.680202 -1.947122 7 1 0 -2.393376 1.915969 -1.777224 8 8 0 -1.018877 2.159141 0.800000 9 8 0 -2.596452 -1.991059 0.572938 10 6 0 2.377319 -0.325541 -1.549636 11 6 0 1.863034 -1.439635 -0.776995 12 6 0 1.910142 -1.417585 0.565090 13 6 0 2.522634 -0.292325 1.313989 14 6 0 2.594549 1.006525 0.527134 15 6 0 2.727868 0.818741 -0.939208 16 1 0 2.461405 -0.457865 -2.637785 17 1 0 1.440059 -2.289631 -1.331440 18 1 0 1.527032 -2.251069 1.172630 19 1 0 1.949379 -0.113119 2.262279 20 1 0 1.662021 1.611254 0.716128 21 1 0 3.099991 1.685728 -1.504771 22 1 0 3.459448 1.613714 0.906966 23 1 0 3.560893 -0.605975 1.616369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1512733 0.4765143 0.4310603 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 429.6731211804 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006027 0.002300 -0.000177 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.948028692230E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9980 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 -0.000164663 0.000205670 -0.000121424 2 6 0.000315493 -0.000001699 0.000282081 3 6 0.000757437 -0.000399908 0.001143538 4 6 -0.000064011 -0.000056182 0.000008648 5 8 -0.000205693 -0.000183437 -0.000292785 6 1 0.000143709 -0.000035043 -0.000050184 7 1 -0.000747960 0.000727525 -0.001114210 8 8 0.000050906 0.000032442 0.000036455 9 8 -0.000005914 -0.000002668 0.000018334 10 6 0.000400045 -0.000104133 0.000974445 11 6 -0.000189569 -0.000277311 -0.000553697 12 6 -0.000090597 0.000419267 -0.000596137 13 6 -0.000068003 -0.000236164 0.000334271 14 6 -0.000315307 0.000020020 0.000007494 15 6 0.000000246 -0.000134366 -0.000163099 16 1 -0.000061784 0.000071194 0.000028793 17 1 -0.000002271 0.000012273 -0.000132690 18 1 0.000001038 0.000012845 -0.000027060 19 1 0.000208772 -0.000118449 0.000382217 20 1 0.000034088 -0.000091191 -0.000062891 21 1 0.000001618 0.000207574 -0.000195620 22 1 0.000028529 0.000000407 0.000155731 23 1 -0.000026109 -0.000068668 -0.000062210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143538 RMS 0.000331676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001326138 RMS 0.000259493 Search for a saddle point. Step number 49 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19865 0.00171 0.00326 0.01360 0.01899 Eigenvalues --- 0.02169 0.02645 0.02868 0.03244 0.03462 Eigenvalues --- 0.04060 0.04186 0.04630 0.04758 0.05143 Eigenvalues --- 0.05719 0.06471 0.07113 0.07882 0.07905 Eigenvalues --- 0.08607 0.09035 0.10054 0.11220 0.12062 Eigenvalues --- 0.12648 0.13795 0.14450 0.15140 0.15882 Eigenvalues --- 0.18021 0.18652 0.21169 0.23375 0.24929 Eigenvalues --- 0.25734 0.29297 0.31478 0.31860 0.32639 Eigenvalues --- 0.32811 0.33056 0.35687 0.36184 0.36339 Eigenvalues --- 0.36736 0.37551 0.38470 0.39347 0.41505 Eigenvalues --- 0.41786 0.43553 0.46017 0.49202 0.57349 Eigenvalues --- 0.67762 0.74108 0.77922 0.85159 1.18577 Eigenvalues --- 1.20109 2.24352 8.75102 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 0.53033 0.48969 0.44544 -0.20661 -0.18312 A15 A16 D22 A14 D23 1 -0.17443 0.16863 -0.13929 0.12406 -0.11888 RFO step: Lambda0=3.376436469D-07 Lambda=-2.58833647D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01645341 RMS(Int)= 0.00006123 Iteration 2 RMS(Cart)= 0.00009806 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82963 -0.00012 0.00000 -0.00007 -0.00007 2.82956 R2 2.66353 -0.00026 0.00000 -0.00004 -0.00004 2.66348 R3 2.29915 -0.00001 0.00000 0.00000 0.00000 2.29915 R4 2.54875 0.00016 0.00000 -0.00007 -0.00007 2.54868 R5 2.06050 0.00002 0.00000 0.00000 0.00000 2.06050 R6 2.82999 -0.00005 0.00000 0.00003 0.00003 2.83001 R7 2.06068 0.00011 0.00000 0.00018 0.00018 2.06086 R8 2.66264 -0.00004 0.00000 0.00002 0.00002 2.66266 R9 2.29967 0.00003 0.00000 -0.00001 -0.00001 2.29966 R10 9.97011 -0.00021 0.00000 0.02237 0.02237 9.99248 R11 2.74021 0.00001 0.00000 0.00015 0.00016 2.74038 R12 2.53877 -0.00019 0.00000 0.00001 0.00001 2.53879 R13 2.07754 0.00000 0.00000 0.00002 0.00002 2.07756 R14 2.53808 0.00003 0.00000 0.00003 0.00004 2.53811 R15 2.07768 0.00005 0.00000 0.00000 0.00000 2.07767 R16 2.80432 -0.00001 0.00000 0.00022 0.00022 2.80454 R17 2.07919 0.00001 0.00000 -0.00013 -0.00013 2.07906 R18 2.87296 0.00004 0.00000 0.00006 0.00005 2.87301 R19 2.12120 0.00037 0.00000 -0.00010 -0.00010 2.12110 R20 2.12776 0.00000 0.00000 0.00009 0.00009 2.12785 R21 2.80495 -0.00018 0.00000 0.00058 0.00058 2.80553 R22 2.13047 -0.00003 0.00000 -0.00011 -0.00011 2.13037 R23 2.12205 0.00000 0.00000 -0.00029 -0.00029 2.12176 R24 2.07870 -0.00001 0.00000 -0.00020 -0.00020 2.07850 A1 1.88960 0.00001 0.00000 -0.00003 -0.00003 1.88957 A2 2.35121 -0.00001 0.00000 0.00006 0.00006 2.35127 A3 2.04235 0.00000 0.00000 -0.00002 -0.00002 2.04232 A4 1.88452 0.00002 0.00000 0.00012 0.00012 1.88463 A5 2.12489 -0.00017 0.00000 -0.00024 -0.00024 2.12466 A6 2.27375 0.00014 0.00000 0.00013 0.00013 2.27388 A7 1.88435 -0.00011 0.00000 -0.00006 -0.00006 1.88429 A8 2.27163 0.00030 0.00000 0.00025 0.00024 2.27187 A9 2.12689 -0.00019 0.00000 -0.00009 -0.00009 2.12679 A10 1.88964 0.00000 0.00000 0.00005 0.00005 1.88969 A11 2.35164 0.00005 0.00000 -0.00003 -0.00003 2.35160 A12 2.04188 -0.00005 0.00000 -0.00001 -0.00001 2.04187 A13 1.87613 0.00008 0.00000 0.00002 0.00002 1.87615 A14 1.13455 0.00133 0.00000 0.01315 0.01315 1.14770 A15 1.59950 0.00083 0.00000 -0.00788 -0.00787 1.59163 A16 1.46427 -0.00101 0.00000 -0.00494 -0.00493 1.45934 A17 1.64848 0.00035 0.00000 0.01475 0.01475 1.66323 A18 2.09999 0.00037 0.00000 0.00042 0.00040 2.10040 A19 2.05109 -0.00025 0.00000 -0.00066 -0.00065 2.05044 A20 2.13209 -0.00012 0.00000 0.00025 0.00025 2.13235 A21 2.10294 -0.00027 0.00000 -0.00035 -0.00035 2.10259 A22 2.05074 0.00015 0.00000 0.00009 0.00009 2.05083 A23 2.12951 0.00012 0.00000 0.00026 0.00026 2.12977 A24 2.13081 -0.00003 0.00000 -0.00123 -0.00124 2.12957 A25 2.12600 0.00002 0.00000 0.00042 0.00043 2.12643 A26 2.02580 0.00002 0.00000 0.00080 0.00080 2.02661 A27 1.98903 0.00022 0.00000 -0.00166 -0.00169 1.98734 A28 1.91411 -0.00007 0.00000 0.00171 0.00172 1.91583 A29 1.88062 -0.00012 0.00000 -0.00074 -0.00073 1.87989 A30 1.90181 -0.00002 0.00000 0.00062 0.00063 1.90244 A31 1.91066 -0.00015 0.00000 -0.00045 -0.00045 1.91021 A32 1.86347 0.00013 0.00000 0.00064 0.00064 1.86411 A33 1.99047 -0.00011 0.00000 -0.00200 -0.00203 1.98844 A34 1.90961 0.00007 0.00000 -0.00010 -0.00010 1.90951 A35 1.90003 -0.00002 0.00000 0.00046 0.00047 1.90050 A36 1.88364 -0.00005 0.00000 -0.00010 -0.00009 1.88355 A37 1.91068 0.00014 0.00000 0.00184 0.00185 1.91253 A38 1.86538 -0.00003 0.00000 0.00002 0.00002 1.86539 A39 2.13316 -0.00010 0.00000 -0.00175 -0.00177 2.13139 A40 2.12466 0.00011 0.00000 0.00131 0.00132 2.12597 A41 2.02483 -0.00001 0.00000 0.00042 0.00042 2.02525 D1 0.00164 0.00010 0.00000 0.00054 0.00054 0.00218 D2 -3.13390 -0.00006 0.00000 -0.00025 -0.00025 -3.13416 D3 3.13525 0.00008 0.00000 0.00137 0.00137 3.13662 D4 -0.00029 -0.00008 0.00000 0.00058 0.00058 0.00029 D5 -0.02045 0.00002 0.00000 0.00132 0.00132 -0.01913 D6 3.12750 0.00003 0.00000 0.00066 0.00066 3.12816 D7 0.01681 -0.00017 0.00000 -0.00207 -0.00207 0.01474 D8 -3.09750 -0.00037 0.00000 -0.00624 -0.00624 -3.10374 D9 -3.13153 0.00001 0.00000 -0.00118 -0.00118 -3.13271 D10 0.03735 -0.00019 0.00000 -0.00536 -0.00536 0.03199 D11 -0.03001 0.00019 0.00000 0.00295 0.00295 -0.02706 D12 3.10323 -0.00003 0.00000 0.00372 0.00372 3.10695 D13 3.08704 0.00038 0.00000 0.00671 0.00671 3.09375 D14 -0.06291 0.00016 0.00000 0.00748 0.00748 -0.05543 D15 -1.84032 -0.00043 0.00000 0.00929 0.00929 -1.83103 D16 1.33183 -0.00065 0.00000 0.00461 0.00461 1.33644 D17 0.03045 -0.00012 0.00000 -0.00255 -0.00255 0.02790 D18 -3.10449 0.00006 0.00000 -0.00316 -0.00316 -3.10765 D19 0.20958 0.00049 0.00000 -0.00524 -0.00521 0.20437 D20 -1.89043 0.00018 0.00000 -0.00666 -0.00668 -1.89711 D21 2.26499 0.00035 0.00000 -0.00564 -0.00565 2.25934 D22 -1.63269 0.00082 0.00000 0.00874 0.00874 -1.62395 D23 1.50938 0.00072 0.00000 0.00948 0.00948 1.51886 D24 -0.16853 0.00012 0.00000 -0.00161 -0.00161 -0.17014 D25 2.97355 0.00003 0.00000 -0.00087 -0.00087 2.97268 D26 2.97702 0.00000 0.00000 -0.00374 -0.00374 2.97328 D27 -0.16409 -0.00009 0.00000 -0.00300 -0.00300 -0.16709 D28 1.52839 -0.00004 0.00000 -0.01672 -0.01672 1.51167 D29 -1.57645 0.00008 0.00000 -0.01580 -0.01580 -1.59225 D30 -0.01331 -0.00036 0.00000 -0.00458 -0.00458 -0.01789 D31 -3.11815 -0.00024 0.00000 -0.00366 -0.00366 -3.12181 D32 3.12414 -0.00024 0.00000 -0.00235 -0.00235 3.12179 D33 0.01930 -0.00012 0.00000 -0.00143 -0.00143 0.01787 D34 -0.03688 0.00027 0.00000 -0.00138 -0.00138 -0.03826 D35 -3.14079 -0.00005 0.00000 -0.00108 -0.00108 3.14132 D36 3.10421 0.00037 0.00000 -0.00216 -0.00215 3.10206 D37 0.00030 0.00005 0.00000 -0.00186 -0.00186 -0.00156 D38 0.38605 -0.00038 0.00000 0.00960 0.00960 0.39565 D39 2.52323 -0.00031 0.00000 0.01053 0.01052 2.53375 D40 -1.73784 -0.00025 0.00000 0.01179 0.01179 -1.72605 D41 -2.79119 -0.00008 0.00000 0.00932 0.00932 -2.78188 D42 -0.65401 -0.00001 0.00000 0.01024 0.01024 -0.64378 D43 1.36810 0.00004 0.00000 0.01150 0.01150 1.37960 D44 -0.52315 0.00013 0.00000 -0.01455 -0.01455 -0.53770 D45 1.58814 0.00005 0.00000 -0.01611 -0.01612 1.57202 D46 -2.66227 0.00005 0.00000 -0.01589 -0.01589 -2.67816 D47 -2.66706 0.00008 0.00000 -0.01608 -0.01608 -2.68314 D48 -0.55577 0.00000 0.00000 -0.01764 -0.01764 -0.57342 D49 1.47700 0.00000 0.00000 -0.01742 -0.01742 1.45958 D50 1.58404 0.00002 0.00000 -0.01695 -0.01695 1.56709 D51 -2.58786 -0.00006 0.00000 -0.01851 -0.01852 -2.60637 D52 -0.55508 -0.00006 0.00000 -0.01829 -0.01829 -0.57337 D53 0.36349 0.00019 0.00000 0.01263 0.01262 0.37611 D54 -2.81288 0.00007 0.00000 0.01177 0.01177 -2.80110 D55 -1.76218 0.00020 0.00000 0.01415 0.01415 -1.74804 D56 1.34463 0.00009 0.00000 0.01329 0.01330 1.35793 D57 2.49678 0.00019 0.00000 0.01320 0.01319 2.50997 D58 -0.67959 0.00007 0.00000 0.01235 0.01234 -0.66724 Item Value Threshold Converged? Maximum Force 0.001326 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.065487 0.001800 NO RMS Displacement 0.016445 0.001200 NO Predicted change in Energy=-1.285569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779576 -0.950425 6.491890 2 6 0 -0.446456 -1.638090 7.007633 3 6 0 -1.149171 -0.746074 7.735302 4 6 0 -0.414950 0.558715 7.700841 5 8 0 0.765246 0.381833 6.951720 6 1 0 -0.652070 -2.685881 6.786819 7 1 0 -2.075976 -0.870363 8.296463 8 8 0 -0.620787 1.669582 8.153080 9 8 0 1.726492 -1.288473 5.806811 10 6 0 -2.636741 1.731204 3.727202 11 6 0 -1.298905 1.354404 3.313516 12 6 0 -0.256404 2.164769 3.559381 13 6 0 -0.424392 3.486712 4.212678 14 6 0 -1.694417 3.607215 5.039671 15 6 0 -2.825676 2.793242 4.528004 16 1 0 -3.472423 1.116914 3.362577 17 1 0 -1.179573 0.391280 2.796835 18 1 0 0.767715 1.901229 3.255814 19 1 0 0.460695 3.701142 4.868809 20 1 0 -1.484222 3.282161 6.098471 21 1 0 -3.827757 3.089537 4.871245 22 1 0 -1.997974 4.687265 5.084400 23 1 0 -0.427743 4.270397 3.404145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497340 0.000000 3 C 2.303887 1.348703 0.000000 4 C 2.272875 2.303797 1.497578 0.000000 5 O 1.409455 2.356149 2.356091 1.409018 0.000000 6 H 2.269009 1.090369 2.215757 3.379211 3.383319 7 H 3.378915 2.214909 1.090558 2.270690 3.383618 8 O 3.403676 3.504730 2.507813 1.216929 2.241127 9 O 1.216659 2.507172 3.504670 3.403708 2.241592 10 C 5.148384 5.187554 4.941117 4.701159 4.877687 11 C 4.442340 4.829927 4.897614 4.545671 4.294547 12 C 4.401965 5.136954 5.168013 4.444800 3.966181 13 C 5.131523 5.837452 5.554337 4.554178 4.307883 14 C 5.385319 5.739643 5.149257 4.244080 4.484301 15 C 5.556054 5.607669 5.062034 4.568546 4.958226 16 H 5.669743 5.480233 5.290458 5.336691 5.601797 17 H 4.392251 4.731450 5.067835 4.966081 4.587535 18 H 4.313265 5.298786 5.545131 4.791587 3.996034 19 H 4.936918 5.822790 5.530477 4.319955 3.930532 20 H 4.816050 5.110029 4.360980 3.335879 3.768294 21 H 6.338399 6.192561 5.485396 5.104795 5.723261 22 H 6.440448 6.790887 6.104828 5.137768 5.446009 23 H 6.184559 6.920671 6.666660 5.677883 5.397169 6 7 8 9 10 6 H 0.000000 7 H 2.757289 0.000000 8 O 4.564835 2.930777 0.000000 9 O 2.927580 4.564202 4.445761 0.000000 10 C 5.728073 5.287792 4.863771 5.699212 0.000000 11 C 5.367135 5.512094 4.896995 4.728038 1.450144 12 C 5.839668 5.912936 4.634659 4.572494 2.425314 13 C 6.691707 6.195895 4.343651 5.474481 2.865656 14 C 6.613779 5.549863 3.821050 6.021535 2.475877 15 C 6.312496 5.308986 4.389229 6.246437 1.343467 16 H 5.843037 5.499324 5.602339 6.228073 1.099395 17 H 5.066276 5.713246 5.534949 4.508518 2.187308 18 H 5.960316 6.416886 5.095568 4.195359 3.441138 19 H 6.760997 6.251573 4.010396 5.232432 3.844220 20 H 6.064967 4.735482 2.750882 5.593250 3.058869 21 H 6.863664 5.521020 4.803267 7.133859 2.138323 22 H 7.685895 6.419553 4.518833 7.078345 3.314862 23 H 7.738386 7.285523 5.417923 6.427640 3.381056 11 12 13 14 15 11 C 0.000000 12 C 1.343112 0.000000 13 C 2.473863 1.484099 0.000000 14 C 2.865519 2.517894 1.520330 0.000000 15 C 2.424101 2.816801 2.519226 1.484622 0.000000 16 H 2.187005 3.388143 3.953367 3.489348 2.141629 17 H 1.099458 2.139855 3.486633 3.954443 3.387627 18 H 2.138519 1.100193 2.202376 3.486349 3.914922 19 H 3.319986 2.142259 1.122438 2.163914 3.426466 20 H 3.392132 3.033658 2.172854 1.127342 2.122477 21 H 3.439810 3.915449 3.489176 2.201703 1.099896 22 H 3.838319 3.423702 2.162728 1.122789 2.140559 23 H 3.044692 2.118283 1.126011 2.172377 3.032348 16 17 18 19 20 16 H 0.000000 17 H 2.470581 0.000000 18 H 4.313388 2.506499 0.000000 19 H 4.941294 4.235415 2.436329 0.000000 20 H 4.015763 4.398954 3.880578 2.338870 0.000000 21 H 2.508702 4.312383 5.013985 4.331845 2.652422 22 H 4.229194 4.935405 4.330677 2.657813 1.807374 23 H 4.383636 3.997702 2.657833 1.805163 3.058129 21 22 23 21 H 0.000000 22 H 2.438498 0.000000 23 H 3.886760 2.337235 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.432510 -0.868954 0.130294 2 6 0 -2.759823 -0.184379 -1.160539 3 6 0 -2.295524 1.079960 -1.090716 4 6 0 -1.631646 1.255312 0.240170 5 8 0 -1.759109 0.050505 0.959564 6 1 0 -3.290886 -0.697084 -1.963041 7 1 0 -2.365365 1.895781 -1.811046 8 8 0 -1.037421 2.165280 0.787683 9 8 0 -2.623373 -1.982829 0.580973 10 6 0 2.411168 -0.356031 -1.537503 11 6 0 1.882431 -1.452854 -0.749890 12 6 0 1.912339 -1.404130 0.592005 13 6 0 2.521571 -0.266297 1.324619 14 6 0 2.596921 1.017656 0.513946 15 6 0 2.756664 0.799606 -0.945862 16 1 0 2.512026 -0.512006 -2.621094 17 1 0 1.463994 -2.312396 -1.292941 18 1 0 1.517381 -2.223143 1.211400 19 1 0 1.945417 -0.069815 2.267649 20 1 0 1.655989 1.617562 0.674129 21 1 0 3.142752 1.653191 -1.522143 22 1 0 3.449435 1.639894 0.896956 23 1 0 3.558944 -0.574972 1.635226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1509932 0.4718750 0.4276243 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 429.1644876879 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006249 0.002515 0.000141 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.948212817327E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9980 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 -0.000121915 0.000188855 -0.000083158 2 6 0.000288015 -0.000058060 0.000222680 3 6 0.000592140 -0.000318102 0.001019701 4 6 -0.000078933 -0.000046150 0.000004752 5 8 -0.000184122 -0.000152478 -0.000247428 6 1 0.000119846 -0.000038691 -0.000054599 7 1 -0.000571117 0.000679622 -0.000997998 8 8 0.000013475 0.000030293 -0.000009853 9 8 -0.000007949 -0.000002020 0.000019882 10 6 0.000224902 -0.000096145 0.000741401 11 6 -0.000183371 -0.000309905 -0.000473152 12 6 -0.000013949 0.000395213 -0.000500103 13 6 -0.000128599 -0.000160554 0.000305728 14 6 -0.000281102 -0.000040363 -0.000041436 15 6 0.000223303 -0.000065371 -0.000010883 16 1 -0.000099649 0.000085189 0.000051986 17 1 0.000003040 -0.000001522 -0.000081425 18 1 0.000000747 0.000047208 -0.000078417 19 1 0.000148589 -0.000180293 0.000357111 20 1 0.000044646 -0.000042342 -0.000038214 21 1 -0.000013758 0.000114958 -0.000176515 22 1 -0.000009588 -0.000009907 0.000085247 23 1 0.000035351 -0.000019435 -0.000015308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019701 RMS 0.000283210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001063942 RMS 0.000238075 Search for a saddle point. Step number 50 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19861 0.00209 0.00327 0.01360 0.01899 Eigenvalues --- 0.02167 0.02637 0.02867 0.03239 0.03463 Eigenvalues --- 0.04050 0.04186 0.04630 0.04757 0.05145 Eigenvalues --- 0.05718 0.06467 0.07090 0.07879 0.07905 Eigenvalues --- 0.08607 0.09034 0.10052 0.11217 0.12061 Eigenvalues --- 0.12647 0.13767 0.14443 0.15132 0.15874 Eigenvalues --- 0.18017 0.18625 0.21114 0.23295 0.24886 Eigenvalues --- 0.25720 0.29295 0.31478 0.31856 0.32626 Eigenvalues --- 0.32795 0.33053 0.35680 0.36180 0.36334 Eigenvalues --- 0.36719 0.37549 0.38460 0.39315 0.41467 Eigenvalues --- 0.41781 0.43546 0.45998 0.49193 0.57341 Eigenvalues --- 0.67656 0.74082 0.77918 0.85141 1.18576 Eigenvalues --- 1.20109 2.24093 8.74950 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D15 1 0.52966 0.48892 0.44312 -0.20562 -0.18119 A15 A16 D22 A14 D23 1 -0.17619 0.16791 -0.13734 0.12672 -0.11674 RFO step: Lambda0=3.962595933D-07 Lambda=-1.87359881D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01436636 RMS(Int)= 0.00004891 Iteration 2 RMS(Cart)= 0.00008143 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82956 -0.00009 0.00000 0.00002 0.00002 2.82958 R2 2.66348 -0.00022 0.00000 -0.00008 -0.00008 2.66341 R3 2.29915 -0.00002 0.00000 0.00000 0.00000 2.29915 R4 2.54868 0.00019 0.00000 0.00005 0.00005 2.54873 R5 2.06050 0.00003 0.00000 0.00001 0.00001 2.06051 R6 2.83001 -0.00008 0.00000 -0.00007 -0.00007 2.82994 R7 2.06086 0.00003 0.00000 -0.00002 -0.00002 2.06084 R8 2.66266 -0.00005 0.00000 0.00003 0.00003 2.66269 R9 2.29966 0.00002 0.00000 0.00000 0.00000 2.29966 R10 9.99248 -0.00024 0.00000 0.00741 0.00741 9.99989 R11 2.74038 0.00005 0.00000 0.00020 0.00020 2.74058 R12 2.53879 -0.00016 0.00000 0.00011 0.00011 2.53890 R13 2.07756 0.00001 0.00000 -0.00003 -0.00003 2.07752 R14 2.53811 0.00012 0.00000 0.00020 0.00020 2.53831 R15 2.07767 0.00004 0.00000 -0.00001 -0.00001 2.07766 R16 2.80454 0.00001 0.00000 0.00027 0.00027 2.80481 R17 2.07906 0.00001 0.00000 -0.00008 -0.00008 2.07898 R18 2.87301 -0.00003 0.00000 -0.00014 -0.00015 2.87286 R19 2.12110 0.00029 0.00000 -0.00015 -0.00015 2.12095 R20 2.12785 0.00000 0.00000 0.00001 0.00001 2.12787 R21 2.80553 -0.00024 0.00000 0.00005 0.00004 2.80557 R22 2.13037 -0.00002 0.00000 0.00000 0.00000 2.13036 R23 2.12176 0.00000 0.00000 -0.00021 -0.00021 2.12155 R24 2.07850 -0.00001 0.00000 -0.00011 -0.00011 2.07839 A1 1.88957 0.00001 0.00000 0.00008 0.00008 1.88965 A2 2.35127 -0.00001 0.00000 -0.00004 -0.00004 2.35123 A3 2.04232 0.00000 0.00000 -0.00003 -0.00003 2.04229 A4 1.88463 -0.00001 0.00000 -0.00007 -0.00007 1.88456 A5 2.12466 -0.00013 0.00000 -0.00021 -0.00021 2.12445 A6 2.27388 0.00014 0.00000 0.00028 0.00028 2.27416 A7 1.88429 -0.00007 0.00000 0.00004 0.00004 1.88433 A8 2.27187 0.00030 0.00000 0.00043 0.00043 2.27230 A9 2.12679 -0.00022 0.00000 -0.00040 -0.00040 2.12639 A10 1.88969 0.00000 0.00000 0.00004 0.00004 1.88973 A11 2.35160 0.00003 0.00000 -0.00004 -0.00004 2.35156 A12 2.04187 -0.00003 0.00000 0.00000 0.00000 2.04187 A13 1.87615 0.00007 0.00000 -0.00002 -0.00002 1.87612 A14 1.14770 0.00106 0.00000 0.01280 0.01280 1.16050 A15 1.59163 0.00075 0.00000 -0.00622 -0.00622 1.58541 A16 1.45934 -0.00099 0.00000 -0.00392 -0.00392 1.45542 A17 1.66323 0.00035 0.00000 0.01241 0.01241 1.67564 A18 2.10040 0.00026 0.00000 -0.00004 -0.00005 2.10034 A19 2.05044 -0.00016 0.00000 0.00018 0.00018 2.05062 A20 2.13235 -0.00010 0.00000 -0.00013 -0.00013 2.13222 A21 2.10259 -0.00025 0.00000 -0.00021 -0.00021 2.10238 A22 2.05083 0.00013 0.00000 -0.00003 -0.00003 2.05080 A23 2.12977 0.00012 0.00000 0.00024 0.00024 2.13000 A24 2.12957 -0.00003 0.00000 -0.00075 -0.00075 2.12882 A25 2.12643 0.00003 0.00000 0.00041 0.00042 2.12684 A26 2.02661 0.00000 0.00000 0.00033 0.00033 2.02694 A27 1.98734 0.00019 0.00000 -0.00133 -0.00135 1.98599 A28 1.91583 -0.00007 0.00000 0.00078 0.00079 1.91662 A29 1.87989 -0.00009 0.00000 -0.00030 -0.00030 1.87959 A30 1.90244 -0.00003 0.00000 0.00047 0.00048 1.90292 A31 1.91021 -0.00012 0.00000 -0.00011 -0.00011 1.91011 A32 1.86411 0.00011 0.00000 0.00060 0.00060 1.86472 A33 1.98844 -0.00008 0.00000 -0.00150 -0.00152 1.98692 A34 1.90951 0.00005 0.00000 -0.00044 -0.00043 1.90908 A35 1.90050 -0.00001 0.00000 0.00070 0.00071 1.90121 A36 1.88355 -0.00004 0.00000 0.00002 0.00003 1.88358 A37 1.91253 0.00010 0.00000 0.00146 0.00147 1.91399 A38 1.86539 -0.00002 0.00000 -0.00019 -0.00019 1.86520 A39 2.13139 -0.00002 0.00000 -0.00110 -0.00111 2.13028 A40 2.12597 0.00000 0.00000 -0.00010 -0.00010 2.12588 A41 2.02525 0.00002 0.00000 0.00116 0.00116 2.02641 D1 0.00218 0.00006 0.00000 0.00005 0.00005 0.00223 D2 -3.13416 -0.00006 0.00000 -0.00073 -0.00073 -3.13488 D3 3.13662 0.00006 0.00000 0.00082 0.00082 3.13745 D4 0.00029 -0.00006 0.00000 0.00005 0.00005 0.00034 D5 -0.01913 0.00003 0.00000 0.00127 0.00127 -0.01786 D6 3.12816 0.00003 0.00000 0.00065 0.00065 3.12881 D7 0.01474 -0.00012 0.00000 -0.00127 -0.00127 0.01347 D8 -3.10374 -0.00031 0.00000 -0.00470 -0.00471 -3.10845 D9 -3.13271 0.00002 0.00000 -0.00041 -0.00041 -3.13312 D10 0.03199 -0.00017 0.00000 -0.00384 -0.00384 0.02815 D11 -0.02706 0.00014 0.00000 0.00209 0.00209 -0.02496 D12 3.10695 -0.00007 0.00000 0.00251 0.00251 3.10946 D13 3.09375 0.00032 0.00000 0.00520 0.00520 3.09894 D14 -0.05543 0.00011 0.00000 0.00561 0.00561 -0.04982 D15 -1.83103 -0.00049 0.00000 0.00905 0.00905 -1.82198 D16 1.33644 -0.00071 0.00000 0.00520 0.00520 1.34164 D17 0.02790 -0.00010 0.00000 -0.00202 -0.00202 0.02587 D18 -3.10765 0.00007 0.00000 -0.00235 -0.00235 -3.11001 D19 0.20437 0.00043 0.00000 -0.00443 -0.00441 0.19996 D20 -1.89711 0.00022 0.00000 -0.00528 -0.00529 -1.90240 D21 2.25934 0.00038 0.00000 -0.00408 -0.00408 2.25526 D22 -1.62395 0.00078 0.00000 0.00734 0.00735 -1.61661 D23 1.51886 0.00069 0.00000 0.00825 0.00825 1.52711 D24 -0.17014 0.00007 0.00000 -0.00085 -0.00085 -0.17099 D25 2.97268 -0.00002 0.00000 0.00005 0.00005 2.97273 D26 2.97328 0.00001 0.00000 -0.00342 -0.00342 2.96986 D27 -0.16709 -0.00008 0.00000 -0.00252 -0.00252 -0.16961 D28 1.51167 -0.00003 0.00000 -0.01483 -0.01483 1.49685 D29 -1.59225 0.00008 0.00000 -0.01342 -0.01343 -1.60568 D30 -0.01789 -0.00029 0.00000 -0.00526 -0.00526 -0.02315 D31 -3.12181 -0.00017 0.00000 -0.00386 -0.00386 -3.12567 D32 3.12179 -0.00023 0.00000 -0.00256 -0.00256 3.11923 D33 0.01787 -0.00012 0.00000 -0.00116 -0.00116 0.01670 D34 -0.03826 0.00027 0.00000 0.00040 0.00040 -0.03786 D35 3.14132 -0.00002 0.00000 0.00065 0.00065 -3.14122 D36 3.10206 0.00036 0.00000 -0.00054 -0.00054 3.10151 D37 -0.00156 0.00008 0.00000 -0.00030 -0.00030 -0.00185 D38 0.39565 -0.00035 0.00000 0.00554 0.00553 0.40119 D39 2.53375 -0.00031 0.00000 0.00579 0.00579 2.53954 D40 -1.72605 -0.00026 0.00000 0.00676 0.00676 -1.71930 D41 -2.78188 -0.00008 0.00000 0.00530 0.00530 -2.77657 D42 -0.64378 -0.00004 0.00000 0.00556 0.00556 -0.63822 D43 1.37960 0.00001 0.00000 0.00652 0.00653 1.38613 D44 -0.53770 0.00012 0.00000 -0.01066 -0.01066 -0.54836 D45 1.57202 0.00005 0.00000 -0.01196 -0.01196 1.56006 D46 -2.67816 0.00006 0.00000 -0.01204 -0.01204 -2.69020 D47 -2.68314 0.00010 0.00000 -0.01110 -0.01109 -2.69423 D48 -0.57342 0.00004 0.00000 -0.01240 -0.01240 -0.58581 D49 1.45958 0.00004 0.00000 -0.01247 -0.01247 1.44711 D50 1.56709 0.00005 0.00000 -0.01202 -0.01203 1.55506 D51 -2.60637 -0.00002 0.00000 -0.01333 -0.01333 -2.61970 D52 -0.57337 -0.00001 0.00000 -0.01340 -0.01340 -0.58677 D53 0.37611 0.00016 0.00000 0.01097 0.01097 0.38708 D54 -2.80110 0.00005 0.00000 0.00962 0.00962 -2.79148 D55 -1.74804 0.00017 0.00000 0.01249 0.01249 -1.73554 D56 1.35793 0.00007 0.00000 0.01114 0.01115 1.36908 D57 2.50997 0.00016 0.00000 0.01193 0.01192 2.52190 D58 -0.66724 0.00005 0.00000 0.01058 0.01058 -0.65667 Item Value Threshold Converged? Maximum Force 0.001064 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.058081 0.001800 NO RMS Displacement 0.014352 0.001200 NO Predicted change in Energy=-9.205339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789336 -0.961904 6.501951 2 6 0 -0.445642 -1.637684 7.012056 3 6 0 -1.142665 -0.739003 7.737041 4 6 0 -0.394584 0.557975 7.707802 5 8 0 0.786228 0.370214 6.962279 6 1 0 -0.660745 -2.683139 6.789180 7 1 0 -2.075084 -0.852865 8.291052 8 8 0 -0.590051 1.669912 8.162009 9 8 0 1.735489 -1.308826 5.820266 10 6 0 -2.643310 1.738425 3.712345 11 6 0 -1.303862 1.358387 3.306539 12 6 0 -0.260626 2.165327 3.560975 13 6 0 -0.430223 3.486125 4.216491 14 6 0 -1.702163 3.602726 5.040952 15 6 0 -2.834096 2.798866 4.514923 16 1 0 -3.478827 1.129524 3.338468 17 1 0 -1.184242 0.396366 2.787889 18 1 0 0.764748 1.900178 3.263264 19 1 0 0.453350 3.700521 4.874530 20 1 0 -1.496489 3.263297 6.096122 21 1 0 -3.837787 3.099548 4.849344 22 1 0 -2.000965 4.683366 5.098767 23 1 0 -0.433701 4.270958 3.409062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497349 0.000000 3 C 2.303857 1.348730 0.000000 4 C 2.272834 2.303820 1.497541 0.000000 5 O 1.409414 2.356190 2.356108 1.409033 0.000000 6 H 2.268895 1.090376 2.215932 3.379279 3.383291 7 H 3.379005 2.215142 1.090549 2.270403 3.383587 8 O 3.403667 3.504773 2.507757 1.216928 2.241140 9 O 1.216657 2.507158 3.504639 3.403667 2.241532 10 C 5.182348 5.207297 4.958604 4.734333 4.918923 11 C 4.469439 4.841884 4.904526 4.564927 4.325436 12 C 4.419426 5.138782 5.162620 4.449460 3.985875 13 C 5.147388 5.836852 5.545588 4.556818 4.327587 14 C 5.401660 5.738118 5.141259 4.253512 4.509182 15 C 5.587569 5.623465 5.075381 4.600792 4.999465 16 H 5.709545 5.509347 5.319444 5.378690 5.647942 17 H 4.419747 4.746207 5.077883 4.985502 4.616164 18 H 4.322176 5.294804 5.533369 4.785340 4.002995 19 H 4.949706 5.820106 5.518206 4.315324 3.944674 20 H 4.820997 5.095374 4.340070 3.336237 3.785625 21 H 6.374697 6.214929 5.507899 5.146457 5.770206 22 H 6.451648 6.784937 6.090915 5.138713 5.463003 23 H 6.200372 6.920531 6.658358 5.680400 5.415661 6 7 8 9 10 6 H 0.000000 7 H 2.757875 0.000000 8 O 4.564943 2.930252 0.000000 9 O 2.927365 4.564334 4.445759 0.000000 10 C 5.740009 5.291713 4.901028 5.736110 0.000000 11 C 5.373669 5.507249 4.917536 4.761356 1.450251 12 C 5.838581 5.897065 4.639339 4.599849 2.425355 13 C 6.688175 6.175310 4.346411 5.500360 2.864676 14 C 6.607038 5.527614 3.835826 6.045505 2.475192 15 C 6.320449 5.307579 4.428488 6.281574 1.343528 16 H 5.863907 5.516199 5.648326 6.268490 1.099379 17 H 5.076193 5.713054 5.554831 4.541786 2.187378 18 H 5.955746 6.397073 5.087849 4.216433 3.441322 19 H 6.757086 6.228878 4.002446 5.256601 3.845751 20 H 6.044742 4.700562 2.761955 5.605898 3.053330 21 H 6.877211 5.529381 4.854421 7.172019 2.138270 22 H 7.675876 6.391090 4.522724 7.098452 3.317748 23 H 7.735387 7.265090 5.420368 6.453936 3.374622 11 12 13 14 15 11 C 0.000000 12 C 1.343217 0.000000 13 C 2.473565 1.484241 0.000000 14 C 2.864244 2.516839 1.520251 0.000000 15 C 2.424208 2.816760 2.517933 1.484644 0.000000 16 H 2.187207 3.388100 3.952022 3.488799 2.141595 17 H 1.099451 2.140083 3.486554 3.952883 3.387724 18 H 2.138821 1.100149 2.202686 3.484896 3.914839 19 H 3.321442 2.142897 1.122356 2.164139 3.427768 20 H 3.383424 3.026527 2.172461 1.127340 2.122517 21 H 3.439864 3.915194 3.487325 2.202452 1.099838 22 H 3.841031 3.425508 2.163106 1.122678 2.141570 23 H 3.041506 2.118186 1.126018 2.172233 3.025206 16 17 18 19 20 16 H 0.000000 17 H 2.470988 0.000000 18 H 4.313641 2.507188 0.000000 19 H 4.942826 4.237124 2.436059 0.000000 20 H 4.010899 4.388759 3.872515 2.342077 0.000000 21 H 2.508504 4.312551 5.013728 4.333089 2.657620 22 H 4.232319 4.938174 4.331787 2.653286 1.807154 23 H 4.375658 3.995201 2.660477 1.805507 3.060260 21 22 23 21 H 0.000000 22 H 2.438157 0.000000 23 H 3.877424 2.341260 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.447208 -0.865715 0.129286 2 6 0 -2.751979 -0.194219 -1.173888 3 6 0 -2.283066 1.068811 -1.111047 4 6 0 -1.640120 1.256683 0.228339 5 8 0 -1.782308 0.059966 0.958426 6 1 0 -3.272589 -0.713989 -1.978701 7 1 0 -2.334727 1.875946 -1.842594 8 8 0 -1.052596 2.171087 0.775690 9 8 0 -2.649235 -1.973874 0.589097 10 6 0 2.439967 -0.383304 -1.525867 11 6 0 1.898669 -1.464708 -0.725372 12 6 0 1.913651 -1.392519 0.615820 13 6 0 2.518260 -0.243085 1.334304 14 6 0 2.598329 1.026737 0.502256 15 6 0 2.781645 0.781723 -0.950512 16 1 0 2.555739 -0.559365 -2.604863 17 1 0 1.484369 -2.332612 -1.258185 18 1 0 1.509714 -2.199292 1.245327 19 1 0 1.936646 -0.031082 2.270501 20 1 0 1.650760 1.622496 0.636710 21 1 0 3.180367 1.622659 -1.536593 22 1 0 3.440006 1.662084 0.887380 23 1 0 3.553944 -0.546687 1.655396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1507302 0.4680984 0.4248915 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 428.7538180358 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005748 0.002371 0.000262 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.948347650517E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9980 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 -0.000102293 0.000148770 -0.000084556 2 6 0.000257029 -0.000011939 0.000221408 3 6 0.000499338 -0.000308725 0.000863482 4 6 -0.000062195 -0.000019975 -0.000005221 5 8 -0.000173233 -0.000125194 -0.000198597 6 1 0.000101357 -0.000031755 -0.000039698 7 1 -0.000486118 0.000606500 -0.000885431 8 8 -0.000011825 0.000026863 -0.000042072 9 8 0.000002686 -0.000005808 0.000016620 10 6 0.000218847 0.000032334 0.000561571 11 6 -0.000141420 -0.000295450 -0.000396651 12 6 -0.000071328 0.000332603 -0.000453104 13 6 -0.000138326 -0.000174518 0.000209990 14 6 -0.000236728 0.000009457 0.000004990 15 6 0.000199259 -0.000217102 0.000086959 16 1 -0.000088900 0.000060182 0.000043355 17 1 0.000018941 -0.000004833 -0.000058859 18 1 -0.000008454 0.000044348 -0.000102348 19 1 0.000132672 -0.000186805 0.000359012 20 1 0.000026247 -0.000006029 -0.000018148 21 1 0.000010096 0.000122659 -0.000109403 22 1 -0.000021889 -0.000010673 0.000011013 23 1 0.000076237 0.000015088 0.000015688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885431 RMS 0.000246103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000964967 RMS 0.000221880 Search for a saddle point. Step number 51 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19850 0.00238 0.00339 0.01359 0.01899 Eigenvalues --- 0.02156 0.02611 0.02867 0.03227 0.03464 Eigenvalues --- 0.04026 0.04187 0.04630 0.04757 0.05145 Eigenvalues --- 0.05716 0.06455 0.07044 0.07878 0.07905 Eigenvalues --- 0.08606 0.09031 0.10046 0.11212 0.12060 Eigenvalues --- 0.12641 0.13697 0.14429 0.15116 0.15856 Eigenvalues --- 0.18007 0.18595 0.21062 0.23186 0.24824 Eigenvalues --- 0.25706 0.29294 0.31478 0.31852 0.32600 Eigenvalues --- 0.32775 0.33049 0.35676 0.36176 0.36331 Eigenvalues --- 0.36696 0.37547 0.38443 0.39289 0.41408 Eigenvalues --- 0.41777 0.43543 0.45980 0.49187 0.57331 Eigenvalues --- 0.67503 0.74061 0.77914 0.85120 1.18573 Eigenvalues --- 1.20109 2.23582 8.74819 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 A15 1 -0.52831 -0.48733 -0.44041 0.20331 0.17893 D15 A16 D22 A14 D23 1 0.17740 -0.16668 0.13444 -0.13196 0.11327 RFO step: Lambda0=4.736456243D-07 Lambda=-1.62748374D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01516404 RMS(Int)= 0.00005956 Iteration 2 RMS(Cart)= 0.00010512 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82958 -0.00008 0.00000 -0.00005 -0.00005 2.82953 R2 2.66341 -0.00018 0.00000 0.00004 0.00004 2.66345 R3 2.29915 -0.00001 0.00000 0.00000 0.00000 2.29914 R4 2.54873 0.00013 0.00000 -0.00007 -0.00007 2.54867 R5 2.06051 0.00002 0.00000 0.00000 0.00000 2.06051 R6 2.82994 -0.00006 0.00000 0.00000 0.00000 2.82995 R7 2.06084 0.00003 0.00000 -0.00006 -0.00006 2.06078 R8 2.66269 -0.00005 0.00000 0.00001 0.00001 2.66269 R9 2.29966 0.00001 0.00000 -0.00001 -0.00001 2.29966 R10 9.99989 -0.00027 0.00000 -0.00992 -0.00992 9.98997 R11 2.74058 0.00003 0.00000 0.00009 0.00010 2.74067 R12 2.53890 -0.00014 0.00000 -0.00005 -0.00005 2.53885 R13 2.07752 0.00002 0.00000 0.00000 0.00000 2.07753 R14 2.53831 0.00005 0.00000 -0.00002 -0.00002 2.53830 R15 2.07766 0.00003 0.00000 0.00001 0.00001 2.07767 R16 2.80481 0.00001 0.00000 0.00015 0.00015 2.80495 R17 2.07898 0.00001 0.00000 -0.00006 -0.00006 2.07892 R18 2.87286 -0.00001 0.00000 0.00009 0.00009 2.87295 R19 2.12095 0.00028 0.00000 0.00001 0.00001 2.12096 R20 2.12787 0.00000 0.00000 -0.00001 -0.00001 2.12785 R21 2.80557 -0.00019 0.00000 0.00044 0.00044 2.80601 R22 2.13036 -0.00001 0.00000 -0.00003 -0.00003 2.13033 R23 2.12155 0.00000 0.00000 -0.00025 -0.00025 2.12130 R24 2.07839 -0.00001 0.00000 -0.00015 -0.00015 2.07824 A1 1.88965 0.00000 0.00000 -0.00003 -0.00003 1.88962 A2 2.35123 0.00000 0.00000 0.00009 0.00009 2.35132 A3 2.04229 0.00000 0.00000 -0.00005 -0.00005 2.04224 A4 1.88456 0.00001 0.00000 0.00007 0.00007 1.88463 A5 2.12445 -0.00011 0.00000 -0.00007 -0.00007 2.12438 A6 2.27416 0.00011 0.00000 0.00000 0.00000 2.27416 A7 1.88433 -0.00007 0.00000 -0.00002 -0.00002 1.88431 A8 2.27230 0.00029 0.00000 0.00007 0.00007 2.27237 A9 2.12639 -0.00021 0.00000 -0.00002 -0.00002 2.12637 A10 1.88973 0.00000 0.00000 0.00002 0.00002 1.88974 A11 2.35156 0.00002 0.00000 -0.00007 -0.00007 2.35149 A12 2.04187 -0.00002 0.00000 0.00006 0.00006 2.04193 A13 1.87612 0.00007 0.00000 0.00000 0.00000 1.87612 A14 1.16050 0.00085 0.00000 0.01440 0.01440 1.17490 A15 1.58541 0.00069 0.00000 -0.00600 -0.00599 1.57942 A16 1.45542 -0.00096 0.00000 -0.00473 -0.00473 1.45070 A17 1.67564 0.00034 0.00000 0.01251 0.01251 1.68814 A18 2.10034 0.00023 0.00000 0.00025 0.00023 2.10058 A19 2.05062 -0.00017 0.00000 -0.00059 -0.00058 2.05004 A20 2.13222 -0.00006 0.00000 0.00034 0.00034 2.13256 A21 2.10238 -0.00022 0.00000 -0.00021 -0.00021 2.10217 A22 2.05080 0.00013 0.00000 0.00012 0.00012 2.05092 A23 2.13000 0.00009 0.00000 0.00009 0.00009 2.13009 A24 2.12882 0.00000 0.00000 -0.00057 -0.00057 2.12825 A25 2.12684 0.00000 0.00000 0.00015 0.00015 2.12700 A26 2.02694 0.00001 0.00000 0.00041 0.00041 2.02735 A27 1.98599 0.00016 0.00000 -0.00110 -0.00111 1.98489 A28 1.91662 -0.00006 0.00000 0.00086 0.00086 1.91748 A29 1.87959 -0.00007 0.00000 -0.00016 -0.00015 1.87943 A30 1.90292 -0.00004 0.00000 0.00004 0.00005 1.90296 A31 1.91011 -0.00009 0.00000 0.00009 0.00009 1.91020 A32 1.86472 0.00010 0.00000 0.00035 0.00035 1.86506 A33 1.98692 -0.00008 0.00000 -0.00123 -0.00124 1.98568 A34 1.90908 0.00006 0.00000 -0.00049 -0.00049 1.90859 A35 1.90121 -0.00001 0.00000 0.00064 0.00064 1.90185 A36 1.88358 -0.00004 0.00000 -0.00025 -0.00025 1.88333 A37 1.91399 0.00009 0.00000 0.00133 0.00133 1.91533 A38 1.86520 -0.00001 0.00000 0.00006 0.00006 1.86526 A39 2.13028 -0.00002 0.00000 -0.00134 -0.00135 2.12894 A40 2.12588 0.00005 0.00000 0.00106 0.00107 2.12694 A41 2.02641 -0.00003 0.00000 0.00031 0.00032 2.02673 D1 0.00223 0.00004 0.00000 0.00034 0.00034 0.00257 D2 -3.13488 -0.00006 0.00000 -0.00032 -0.00032 -3.13521 D3 3.13745 0.00005 0.00000 0.00081 0.00081 3.13826 D4 0.00034 -0.00005 0.00000 0.00015 0.00015 0.00048 D5 -0.01786 0.00003 0.00000 0.00046 0.00046 -0.01740 D6 3.12881 0.00002 0.00000 0.00008 0.00008 3.12890 D7 0.01347 -0.00009 0.00000 -0.00095 -0.00095 0.01252 D8 -3.10845 -0.00027 0.00000 -0.00298 -0.00298 -3.11142 D9 -3.13312 0.00002 0.00000 -0.00021 -0.00021 -3.13333 D10 0.02815 -0.00016 0.00000 -0.00224 -0.00224 0.02591 D11 -0.02496 0.00011 0.00000 0.00126 0.00126 -0.02370 D12 3.10946 -0.00009 0.00000 0.00125 0.00125 3.11071 D13 3.09894 0.00028 0.00000 0.00308 0.00308 3.10203 D14 -0.04982 0.00008 0.00000 0.00308 0.00308 -0.04674 D15 -1.82198 -0.00054 0.00000 0.00961 0.00961 -1.81237 D16 1.34164 -0.00075 0.00000 0.00734 0.00734 1.34898 D17 0.02587 -0.00008 0.00000 -0.00102 -0.00102 0.02485 D18 -3.11001 0.00008 0.00000 -0.00101 -0.00101 -3.11102 D19 0.19996 0.00043 0.00000 -0.00390 -0.00387 0.19609 D20 -1.90240 0.00023 0.00000 -0.00514 -0.00516 -1.90756 D21 2.25526 0.00037 0.00000 -0.00435 -0.00435 2.25090 D22 -1.61661 0.00075 0.00000 0.00710 0.00710 -1.60951 D23 1.52711 0.00066 0.00000 0.00875 0.00875 1.53585 D24 -0.17099 0.00003 0.00000 -0.00193 -0.00193 -0.17292 D25 2.97273 -0.00006 0.00000 -0.00028 -0.00028 2.97245 D26 2.96986 0.00002 0.00000 -0.00384 -0.00384 2.96602 D27 -0.16961 -0.00007 0.00000 -0.00219 -0.00219 -0.17180 D28 1.49685 -0.00001 0.00000 -0.01389 -0.01389 1.48296 D29 -1.60568 0.00007 0.00000 -0.01497 -0.01498 -1.62066 D30 -0.02315 -0.00022 0.00000 -0.00405 -0.00405 -0.02720 D31 -3.12567 -0.00013 0.00000 -0.00513 -0.00513 -3.13081 D32 3.11923 -0.00021 0.00000 -0.00205 -0.00205 3.11718 D33 0.01670 -0.00013 0.00000 -0.00314 -0.00314 0.01357 D34 -0.03786 0.00025 0.00000 0.00191 0.00191 -0.03595 D35 -3.14122 -0.00001 0.00000 0.00194 0.00194 -3.13929 D36 3.10151 0.00034 0.00000 0.00018 0.00018 3.10169 D37 -0.00185 0.00008 0.00000 0.00021 0.00021 -0.00164 D38 0.40119 -0.00031 0.00000 0.00355 0.00355 0.40473 D39 2.53954 -0.00030 0.00000 0.00347 0.00347 2.54301 D40 -1.71930 -0.00025 0.00000 0.00425 0.00425 -1.71504 D41 -2.77657 -0.00007 0.00000 0.00352 0.00352 -2.77306 D42 -0.63822 -0.00005 0.00000 0.00344 0.00344 -0.63478 D43 1.38613 -0.00001 0.00000 0.00422 0.00422 1.39035 D44 -0.54836 0.00012 0.00000 -0.00874 -0.00874 -0.55710 D45 1.56006 0.00005 0.00000 -0.01025 -0.01025 1.54981 D46 -2.69020 0.00007 0.00000 -0.01009 -0.01009 -2.70029 D47 -2.69423 0.00011 0.00000 -0.00912 -0.00912 -2.70336 D48 -0.58581 0.00005 0.00000 -0.01063 -0.01063 -0.59644 D49 1.44711 0.00006 0.00000 -0.01047 -0.01047 1.43664 D50 1.55506 0.00007 0.00000 -0.00961 -0.00962 1.54545 D51 -2.61970 0.00001 0.00000 -0.01112 -0.01112 -2.63082 D52 -0.58677 0.00002 0.00000 -0.01096 -0.01096 -0.59774 D53 0.38708 0.00011 0.00000 0.00927 0.00927 0.39635 D54 -2.79148 0.00003 0.00000 0.01032 0.01032 -2.78117 D55 -1.73554 0.00012 0.00000 0.01088 0.01088 -1.72467 D56 1.36908 0.00004 0.00000 0.01192 0.01192 1.38100 D57 2.52190 0.00011 0.00000 0.01024 0.01023 2.53213 D58 -0.65667 0.00003 0.00000 0.01128 0.01128 -0.64539 Item Value Threshold Converged? Maximum Force 0.000965 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.060891 0.001800 NO RMS Displacement 0.015132 0.001200 NO Predicted change in Energy=-7.927207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800696 -0.972715 6.512628 2 6 0 -0.445750 -1.634314 7.013270 3 6 0 -1.137216 -0.728262 7.734328 4 6 0 -0.373012 0.559438 7.712951 5 8 0 0.810312 0.358753 6.974808 6 1 0 -0.671890 -2.676744 6.787177 7 1 0 -2.076032 -0.830961 8.279588 8 8 0 -0.557829 1.672685 8.168397 9 8 0 1.747158 -1.329835 5.836666 10 6 0 -2.650218 1.744477 3.698744 11 6 0 -1.309369 1.361029 3.300662 12 6 0 -0.265486 2.164554 3.563078 13 6 0 -0.436068 3.483628 4.221975 14 6 0 -1.710295 3.596833 5.043456 15 6 0 -2.842958 2.802762 4.503655 16 1 0 -3.485061 1.140597 3.315334 17 1 0 -1.189505 0.400265 2.779737 18 1 0 0.760788 1.897961 3.269907 19 1 0 0.445656 3.696617 4.882957 20 1 0 -1.509477 3.243687 6.095036 21 1 0 -3.847760 3.109406 4.828944 22 1 0 -2.004481 4.677882 5.113424 23 1 0 -0.438116 4.270550 3.416586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497325 0.000000 3 C 2.303868 1.348696 0.000000 4 C 2.272852 2.303778 1.497543 0.000000 5 O 1.409436 2.356159 2.356127 1.409037 0.000000 6 H 2.268833 1.090376 2.215899 3.379240 3.383248 7 H 3.379025 2.215121 1.090519 2.270367 3.383615 8 O 3.403719 3.504728 2.507718 1.216925 2.241179 9 O 1.216655 2.507179 3.504657 3.403662 2.241512 10 C 5.216309 5.221301 4.968857 4.764854 4.962669 11 C 4.496161 4.847821 4.904301 4.581223 4.358550 12 C 4.436108 5.134950 5.150497 4.450775 4.007263 13 C 5.160976 5.829644 5.528856 4.554314 4.346999 14 C 5.417040 5.730981 5.125978 4.259143 4.535278 15 C 5.618400 5.633153 5.080840 4.629548 5.042436 16 H 5.749477 5.532835 5.341583 5.418637 5.696776 17 H 4.447522 4.755574 5.081759 5.002859 4.647538 18 H 4.331006 5.286347 5.516386 4.776796 4.012219 19 H 4.958281 5.809618 5.496849 4.303600 3.956028 20 H 4.825902 5.076372 4.313030 3.333825 3.805031 21 H 6.411447 6.232802 5.524128 5.185914 5.819661 22 H 6.461891 6.773689 6.070228 5.136225 5.481121 23 H 6.213852 6.914015 6.642270 5.677617 5.433385 6 7 8 9 10 6 H 0.000000 7 H 2.757866 0.000000 8 O 4.564900 2.930110 0.000000 9 O 2.927358 4.564376 4.445791 0.000000 10 C 5.744510 5.286464 4.935691 5.775726 0.000000 11 C 5.372689 5.493842 4.935260 4.797335 1.450302 12 C 5.830794 5.873386 4.640729 4.629330 2.425246 13 C 6.677280 6.145680 4.343799 5.526584 2.863718 14 C 6.593681 5.496515 3.846528 6.070850 2.474456 15 C 6.320839 5.296205 4.464216 6.318579 1.343503 16 H 5.877051 5.524149 5.692453 6.311597 1.099380 17 H 5.078926 5.705280 5.572767 4.578433 2.187501 18 H 5.945729 6.371144 5.077864 4.240265 3.441282 19 H 6.744976 6.196368 3.987155 5.279081 3.846771 20 H 6.019312 4.657897 2.769929 5.620456 3.048136 21 H 6.884792 5.529236 4.903036 7.212868 2.138806 22 H 7.659490 6.354295 4.522927 7.119729 3.320115 23 H 7.725311 7.235811 5.416912 6.480472 3.369578 11 12 13 14 15 11 C 0.000000 12 C 1.343208 0.000000 13 C 2.473237 1.484318 0.000000 14 C 2.863022 2.516032 1.520297 0.000000 15 C 2.424393 2.816977 2.517150 1.484877 0.000000 16 H 2.186879 3.387555 3.950715 3.488452 2.141774 17 H 1.099454 2.140129 3.486380 3.951418 3.387890 18 H 2.138877 1.100118 2.203006 3.483949 3.915072 19 H 3.322461 2.143600 1.122363 2.164218 3.428969 20 H 3.375347 3.020406 2.172127 1.127324 2.122517 21 H 3.440334 3.915080 3.485413 2.202807 1.099760 22 H 3.843280 3.427024 2.163526 1.122545 2.142647 23 H 3.039380 2.118131 1.126011 2.172335 3.019832 16 17 18 19 20 16 H 0.000000 17 H 2.470735 0.000000 18 H 4.313107 2.507390 0.000000 19 H 4.943805 4.238305 2.436473 0.000000 20 H 4.006576 4.379342 3.866062 2.344531 0.000000 21 H 2.509736 4.313353 5.013673 4.333723 2.662440 22 H 4.235283 4.940475 4.332809 2.649371 1.807071 23 H 4.369294 3.993654 2.662342 1.805739 3.062083 21 22 23 21 H 0.000000 22 H 2.436950 0.000000 23 H 3.868939 2.344926 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.462972 -0.860635 0.128126 2 6 0 -2.738676 -0.204608 -1.189296 3 6 0 -2.263105 1.056254 -1.134173 4 6 0 -1.645712 1.258416 0.215121 5 8 0 -1.808497 0.072067 0.957726 6 1 0 -3.246642 -0.732063 -1.997182 7 1 0 -2.293584 1.853145 -1.877993 8 8 0 -1.064330 2.177012 0.762005 9 8 0 -2.680036 -1.961559 0.598338 10 6 0 2.468461 -0.413083 -1.512162 11 6 0 1.913197 -1.477737 -0.698792 12 6 0 1.912555 -1.381057 0.640932 13 6 0 2.511419 -0.219464 1.344680 14 6 0 2.598660 1.034920 0.490155 15 6 0 2.806010 0.761715 -0.954569 16 1 0 2.599625 -0.611002 -2.585595 17 1 0 1.503172 -2.354313 -1.220609 18 1 0 1.499555 -2.175284 1.280380 19 1 0 1.922282 0.009712 2.272092 20 1 0 1.645502 1.627207 0.597599 21 1 0 3.219561 1.589156 -1.549371 22 1 0 3.430034 1.682630 0.876673 23 1 0 3.544369 -0.517681 1.679317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1506677 0.4647255 0.4225839 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 428.4002346740 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006253 0.002686 0.000636 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.948461730444E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9980 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 -0.000078154 0.000148789 -0.000057130 2 6 0.000247574 -0.000054269 0.000164289 3 6 0.000450018 -0.000260475 0.000802237 4 6 -0.000080684 -0.000016738 -0.000019733 5 8 -0.000169794 -0.000107322 -0.000193303 6 1 0.000099605 -0.000038784 -0.000035900 7 1 -0.000444173 0.000583393 -0.000803290 8 8 -0.000023224 0.000023450 -0.000055371 9 8 -0.000001563 -0.000004663 0.000019363 10 6 0.000110768 -0.000018905 0.000434250 11 6 -0.000144852 -0.000304690 -0.000397647 12 6 0.000005231 0.000318257 -0.000358136 13 6 -0.000179631 -0.000124096 0.000206982 14 6 -0.000213727 -0.000074210 -0.000023313 15 6 0.000353727 -0.000065517 0.000122507 16 1 -0.000127712 0.000082067 0.000054548 17 1 0.000013559 -0.000010447 -0.000037955 18 1 -0.000000152 0.000056573 -0.000100802 19 1 0.000105311 -0.000222278 0.000321633 20 1 0.000021103 0.000048896 0.000008826 21 1 0.000000654 0.000007470 -0.000042222 22 1 -0.000035689 -0.000009230 -0.000052091 23 1 0.000091805 0.000042731 0.000042257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803290 RMS 0.000226411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000931584 RMS 0.000211206 Search for a saddle point. Step number 52 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19821 0.00236 0.00348 0.01359 0.01898 Eigenvalues --- 0.02138 0.02561 0.02860 0.03200 0.03465 Eigenvalues --- 0.03994 0.04187 0.04631 0.04756 0.05144 Eigenvalues --- 0.05711 0.06432 0.06977 0.07876 0.07904 Eigenvalues --- 0.08606 0.09028 0.10037 0.11204 0.12060 Eigenvalues --- 0.12629 0.13575 0.14416 0.15091 0.15824 Eigenvalues --- 0.17989 0.18549 0.21007 0.23027 0.24742 Eigenvalues --- 0.25693 0.29291 0.31477 0.31849 0.32550 Eigenvalues --- 0.32753 0.33044 0.35672 0.36169 0.36329 Eigenvalues --- 0.36662 0.37544 0.38417 0.39265 0.41325 Eigenvalues --- 0.41771 0.43540 0.45963 0.49181 0.57320 Eigenvalues --- 0.67279 0.74037 0.77909 0.85089 1.18568 Eigenvalues --- 1.20109 2.22678 8.74682 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 A15 1 -0.52705 -0.48568 -0.43757 0.19912 0.18217 D15 A16 A14 D22 D23 1 0.17226 -0.16527 -0.13927 0.13144 0.10902 RFO step: Lambda0=5.015515720D-07 Lambda=-1.47759152D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01469314 RMS(Int)= 0.00006628 Iteration 2 RMS(Cart)= 0.00011227 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82953 -0.00006 0.00000 0.00003 0.00003 2.82956 R2 2.66345 -0.00016 0.00000 0.00005 0.00005 2.66349 R3 2.29914 -0.00001 0.00000 -0.00001 -0.00001 2.29913 R4 2.54867 0.00017 0.00000 0.00004 0.00004 2.54870 R5 2.06051 0.00002 0.00000 0.00001 0.00001 2.06052 R6 2.82995 -0.00008 0.00000 -0.00009 -0.00009 2.82985 R7 2.06078 0.00004 0.00000 -0.00028 -0.00028 2.06050 R8 2.66269 -0.00006 0.00000 0.00003 0.00003 2.66273 R9 2.29966 0.00000 0.00000 -0.00001 -0.00001 2.29965 R10 9.98997 -0.00029 0.00000 -0.03250 -0.03250 9.95746 R11 2.74067 0.00007 0.00000 0.00018 0.00018 2.74086 R12 2.53885 -0.00009 0.00000 0.00004 0.00004 2.53889 R13 2.07753 0.00003 0.00000 -0.00005 -0.00005 2.07747 R14 2.53830 0.00013 0.00000 0.00013 0.00014 2.53843 R15 2.07767 0.00003 0.00000 0.00000 0.00000 2.07767 R16 2.80495 0.00002 0.00000 0.00023 0.00023 2.80518 R17 2.07892 0.00001 0.00000 -0.00003 -0.00003 2.07889 R18 2.87295 -0.00006 0.00000 -0.00009 -0.00009 2.87285 R19 2.12096 0.00023 0.00000 -0.00012 -0.00012 2.12084 R20 2.12785 0.00000 0.00000 -0.00009 -0.00009 2.12776 R21 2.80601 -0.00025 0.00000 -0.00005 -0.00005 2.80596 R22 2.13033 0.00000 0.00000 0.00006 0.00006 2.13039 R23 2.12130 0.00000 0.00000 -0.00017 -0.00017 2.12114 R24 2.07824 -0.00001 0.00000 -0.00007 -0.00007 2.07818 A1 1.88962 0.00001 0.00000 0.00006 0.00006 1.88968 A2 2.35132 -0.00001 0.00000 0.00001 0.00001 2.35133 A3 2.04224 0.00000 0.00000 -0.00007 -0.00007 2.04217 A4 1.88463 -0.00002 0.00000 -0.00010 -0.00010 1.88454 A5 2.12438 -0.00010 0.00000 0.00002 0.00002 2.12440 A6 2.27416 0.00012 0.00000 0.00008 0.00008 2.27424 A7 1.88431 -0.00006 0.00000 0.00007 0.00007 1.88438 A8 2.27237 0.00031 0.00000 0.00033 0.00033 2.27270 A9 2.12637 -0.00025 0.00000 -0.00040 -0.00040 2.12597 A10 1.88974 0.00001 0.00000 0.00002 0.00002 1.88976 A11 2.35149 0.00001 0.00000 -0.00010 -0.00010 2.35139 A12 2.04193 -0.00001 0.00000 0.00008 0.00008 2.04201 A13 1.87612 0.00006 0.00000 -0.00007 -0.00007 1.87605 A14 1.17490 0.00063 0.00000 0.01440 0.01440 1.18930 A15 1.57942 0.00063 0.00000 -0.00507 -0.00507 1.57435 A16 1.45070 -0.00093 0.00000 -0.00396 -0.00396 1.44673 A17 1.68814 0.00033 0.00000 0.01093 0.01093 1.69907 A18 2.10058 0.00015 0.00000 -0.00031 -0.00032 2.10025 A19 2.05004 -0.00010 0.00000 0.00027 0.00028 2.05032 A20 2.13256 -0.00005 0.00000 0.00004 0.00004 2.13260 A21 2.10217 -0.00021 0.00000 -0.00005 -0.00005 2.10212 A22 2.05092 0.00012 0.00000 -0.00008 -0.00009 2.05083 A23 2.13009 0.00009 0.00000 0.00012 0.00012 2.13022 A24 2.12825 -0.00001 0.00000 -0.00022 -0.00023 2.12802 A25 2.12700 0.00002 0.00000 0.00018 0.00018 2.12717 A26 2.02735 0.00000 0.00000 0.00004 0.00005 2.02740 A27 1.98489 0.00015 0.00000 -0.00089 -0.00090 1.98399 A28 1.91748 -0.00007 0.00000 0.00001 0.00001 1.91749 A29 1.87943 -0.00005 0.00000 0.00036 0.00036 1.87979 A30 1.90296 -0.00004 0.00000 -0.00005 -0.00005 1.90291 A31 1.91020 -0.00008 0.00000 0.00046 0.00046 1.91065 A32 1.86506 0.00009 0.00000 0.00020 0.00020 1.86526 A33 1.98568 -0.00006 0.00000 -0.00083 -0.00084 1.98484 A34 1.90859 0.00004 0.00000 -0.00072 -0.00071 1.90788 A35 1.90185 -0.00001 0.00000 0.00079 0.00079 1.90264 A36 1.88333 -0.00003 0.00000 -0.00005 -0.00005 1.88328 A37 1.91533 0.00006 0.00000 0.00087 0.00087 1.91620 A38 1.86526 0.00000 0.00000 -0.00004 -0.00004 1.86522 A39 2.12894 0.00004 0.00000 -0.00069 -0.00069 2.12824 A40 2.12694 -0.00004 0.00000 -0.00027 -0.00026 2.12668 A41 2.02673 0.00000 0.00000 0.00098 0.00099 2.02771 D1 0.00257 0.00002 0.00000 0.00005 0.00005 0.00261 D2 -3.13521 -0.00006 0.00000 -0.00049 -0.00049 -3.13569 D3 3.13826 0.00004 0.00000 0.00030 0.00030 3.13856 D4 0.00048 -0.00004 0.00000 -0.00023 -0.00023 0.00025 D5 -0.01740 0.00004 0.00000 -0.00029 -0.00029 -0.01770 D6 3.12890 0.00002 0.00000 -0.00050 -0.00050 3.12840 D7 0.01252 -0.00006 0.00000 0.00021 0.00021 0.01273 D8 -3.11142 -0.00025 0.00000 0.00035 0.00035 -3.11107 D9 -3.13333 0.00002 0.00000 0.00080 0.00080 -3.13253 D10 0.02591 -0.00016 0.00000 0.00095 0.00095 0.02686 D11 -0.02370 0.00009 0.00000 -0.00039 -0.00039 -0.02410 D12 3.11071 -0.00011 0.00000 -0.00096 -0.00096 3.10975 D13 3.10203 0.00027 0.00000 -0.00052 -0.00052 3.10151 D14 -0.04674 0.00007 0.00000 -0.00108 -0.00108 -0.04783 D15 -1.81237 -0.00058 0.00000 0.00938 0.00938 -1.80299 D16 1.34898 -0.00079 0.00000 0.00954 0.00954 1.35852 D17 0.02485 -0.00007 0.00000 0.00041 0.00041 0.02526 D18 -3.11102 0.00008 0.00000 0.00087 0.00087 -3.11015 D19 0.19609 0.00038 0.00000 -0.00308 -0.00307 0.19302 D20 -1.90756 0.00026 0.00000 -0.00370 -0.00371 -1.91126 D21 2.25090 0.00039 0.00000 -0.00272 -0.00273 2.24818 D22 -1.60951 0.00073 0.00000 0.00547 0.00547 -1.60404 D23 1.53585 0.00064 0.00000 0.00748 0.00748 1.54333 D24 -0.17292 0.00001 0.00000 -0.00210 -0.00210 -0.17502 D25 2.97245 -0.00008 0.00000 -0.00010 -0.00010 2.97235 D26 2.96602 0.00004 0.00000 -0.00423 -0.00423 2.96179 D27 -0.17180 -0.00006 0.00000 -0.00223 -0.00223 -0.17402 D28 1.48296 -0.00001 0.00000 -0.01215 -0.01215 1.47081 D29 -1.62066 0.00009 0.00000 -0.01308 -0.01308 -1.63374 D30 -0.02720 -0.00017 0.00000 -0.00391 -0.00391 -0.03110 D31 -3.13081 -0.00007 0.00000 -0.00484 -0.00484 -3.13565 D32 3.11718 -0.00020 0.00000 -0.00167 -0.00167 3.11551 D33 0.01357 -0.00010 0.00000 -0.00261 -0.00261 0.01096 D34 -0.03595 0.00023 0.00000 0.00358 0.00358 -0.03237 D35 -3.13929 0.00000 0.00000 0.00370 0.00370 -3.13558 D36 3.10169 0.00033 0.00000 0.00148 0.00148 3.10318 D37 -0.00164 0.00010 0.00000 0.00160 0.00160 -0.00004 D38 0.40473 -0.00028 0.00000 0.00061 0.00061 0.40534 D39 2.54301 -0.00027 0.00000 -0.00008 -0.00008 2.54293 D40 -1.71504 -0.00023 0.00000 0.00035 0.00035 -1.71469 D41 -2.77306 -0.00006 0.00000 0.00050 0.00050 -2.77256 D42 -0.63478 -0.00005 0.00000 -0.00019 -0.00019 -0.63497 D43 1.39035 -0.00001 0.00000 0.00024 0.00024 1.39060 D44 -0.55710 0.00011 0.00000 -0.00601 -0.00601 -0.56311 D45 1.54981 0.00006 0.00000 -0.00714 -0.00714 1.54268 D46 -2.70029 0.00008 0.00000 -0.00714 -0.00714 -2.70743 D47 -2.70336 0.00012 0.00000 -0.00536 -0.00535 -2.70871 D48 -0.59644 0.00008 0.00000 -0.00649 -0.00649 -0.60293 D49 1.43664 0.00009 0.00000 -0.00649 -0.00649 1.43016 D50 1.54545 0.00008 0.00000 -0.00582 -0.00582 1.53963 D51 -2.63082 0.00004 0.00000 -0.00695 -0.00695 -2.63777 D52 -0.59774 0.00005 0.00000 -0.00696 -0.00696 -0.60469 D53 0.39635 0.00009 0.00000 0.00786 0.00786 0.40422 D54 -2.78117 0.00000 0.00000 0.00873 0.00873 -2.77244 D55 -1.72467 0.00009 0.00000 0.00934 0.00934 -1.71532 D56 1.38100 0.00000 0.00000 0.01021 0.01021 1.39120 D57 2.53213 0.00008 0.00000 0.00895 0.00895 2.54108 D58 -0.64539 -0.00002 0.00000 0.00982 0.00982 -0.63557 Item Value Threshold Converged? Maximum Force 0.000932 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.054359 0.001800 NO RMS Displacement 0.014650 0.001200 NO Predicted change in Energy=-7.161479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812622 -0.980283 6.522675 2 6 0 -0.447085 -1.627324 7.008993 3 6 0 -1.133999 -0.714454 7.725828 4 6 0 -0.353410 0.563458 7.715563 5 8 0 0.834719 0.349658 6.988878 6 1 0 -0.684483 -2.665998 6.777190 7 1 0 -2.079119 -0.806320 8.261758 8 8 0 -0.529064 1.677908 8.171685 9 8 0 1.761005 -1.347464 5.854855 10 6 0 -2.656935 1.747663 3.689184 11 6 0 -1.314977 1.360967 3.297687 12 6 0 -0.270376 2.161783 3.565837 13 6 0 -0.440881 3.479051 4.228631 14 6 0 -1.717308 3.590007 5.046910 15 6 0 -2.850487 2.804670 4.495614 16 1 0 -3.491780 1.148774 3.298110 17 1 0 -1.195254 0.401043 2.775182 18 1 0 0.756313 1.894524 3.274804 19 1 0 0.439063 3.688395 4.893033 20 1 0 -1.520823 3.225662 6.095518 21 1 0 -3.856401 3.116401 4.812403 22 1 0 -2.007611 4.671323 5.126835 23 1 0 -0.439642 4.268853 3.426134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497341 0.000000 3 C 2.303818 1.348716 0.000000 4 C 2.272829 2.303811 1.497493 0.000000 5 O 1.409460 2.356244 2.356116 1.409054 0.000000 6 H 2.268863 1.090383 2.215965 3.379281 3.383337 7 H 3.378881 2.215175 1.090372 2.269954 3.383335 8 O 3.403724 3.504730 2.507615 1.216922 2.241246 9 O 1.216649 2.507194 3.504610 3.403617 2.241481 10 C 5.244825 5.224473 4.967479 4.787515 5.003404 11 C 4.517597 4.843234 4.893727 4.591107 4.389628 12 C 4.448411 5.122879 5.130703 4.447669 4.027685 13 C 5.169097 5.814251 5.504206 4.546100 4.363395 14 C 5.428257 5.716973 5.103453 4.259333 4.558941 15 C 5.643865 5.633470 5.075909 4.650430 5.081752 16 H 5.784339 5.545047 5.351209 5.450308 5.742731 17 H 4.470272 4.753860 5.075133 5.014224 4.677464 18 H 4.337782 5.272168 5.494694 4.766924 4.023320 19 H 4.959015 5.789596 5.466657 4.284848 3.961853 20 H 4.828810 5.053595 4.281595 3.327871 3.823359 21 H 6.442641 6.241103 5.529463 5.216972 5.865025 22 H 6.468596 6.756532 6.043555 5.129566 5.497530 23 H 6.221749 6.899408 6.618372 5.668914 5.447681 6 7 8 9 10 6 H 0.000000 7 H 2.758143 0.000000 8 O 4.564898 2.929535 0.000000 9 O 2.927397 4.564271 4.445784 0.000000 10 C 5.736441 5.269263 4.962411 5.812757 0.000000 11 C 5.359190 5.470196 4.947117 4.830773 1.450399 12 C 5.813067 5.842333 4.638414 4.656278 2.425361 13 C 6.657035 6.108545 4.335846 5.548707 2.863495 14 C 6.572533 5.458373 3.851267 6.093443 2.473975 15 C 6.310735 5.274286 4.491336 6.352449 1.343523 16 H 5.876853 5.518677 5.727949 6.352944 1.099351 17 H 5.067909 5.686955 5.585377 4.613148 2.187532 18 H 5.927981 6.340657 5.067401 4.263397 3.441445 19 H 6.722404 6.155648 3.965966 5.294573 3.847194 20 H 5.989641 4.610983 2.773012 5.633986 3.043958 21 H 6.881685 5.517655 4.942186 7.250383 2.138641 22 H 7.636139 6.311689 4.518600 7.138507 3.322085 23 H 7.705951 7.199202 5.407517 6.502656 3.367786 11 12 13 14 15 11 C 0.000000 12 C 1.343280 0.000000 13 C 2.473253 1.484440 0.000000 14 C 2.861865 2.515355 1.520249 0.000000 15 C 2.424273 2.816870 2.516400 1.484849 0.000000 16 H 2.187121 3.387523 3.950196 3.488076 2.141790 17 H 1.099453 2.140266 3.486505 3.950035 3.387787 18 H 2.139030 1.100099 2.203131 3.483363 3.915067 19 H 3.322455 2.143664 1.122300 2.164092 3.429294 20 H 3.368579 3.015749 2.171577 1.127356 2.122483 21 H 3.440168 3.914690 3.483975 2.203410 1.099725 22 H 3.844994 3.428190 2.164007 1.122457 2.143192 23 H 3.039492 2.118469 1.125962 2.172597 3.016586 16 17 18 19 20 16 H 0.000000 17 H 2.471151 0.000000 18 H 4.313117 2.507732 0.000000 19 H 4.944187 4.238274 2.436655 0.000000 20 H 4.002953 4.371395 3.861827 2.345474 0.000000 21 H 2.509500 4.313368 5.013414 4.334131 2.667067 22 H 4.237375 4.942214 4.333579 2.647079 1.806999 23 H 4.366559 3.994326 2.662827 1.805781 3.063138 21 22 23 21 H 0.000000 22 H 2.436118 0.000000 23 H 3.863176 2.347955 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477327 -0.853896 0.127202 2 6 0 -2.719167 -0.215565 -1.205494 3 6 0 -2.236112 1.042786 -1.158096 4 6 0 -1.647173 1.260599 0.201387 5 8 0 -1.834968 0.086560 0.957560 6 1 0 -3.212318 -0.751655 -2.016877 7 1 0 -2.244571 1.829067 -1.913477 8 8 0 -1.070857 2.183003 0.747218 9 8 0 -2.712197 -1.946371 0.608420 10 6 0 2.492203 -0.441539 -1.498201 11 6 0 1.922961 -1.490183 -0.673600 12 6 0 1.908108 -1.371401 0.664336 13 6 0 2.500917 -0.198726 1.354967 14 6 0 2.597353 1.040634 0.479843 15 6 0 2.826826 0.741451 -0.956336 16 1 0 2.638093 -0.658840 -2.565941 17 1 0 1.516300 -2.374177 -1.185438 18 1 0 1.487510 -2.154483 1.312485 19 1 0 1.902256 0.046550 2.272029 20 1 0 1.640300 1.630701 0.562323 21 1 0 3.254898 1.555550 -1.559155 22 1 0 3.420108 1.698650 0.867138 23 1 0 3.530064 -0.491856 1.705281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1508181 0.4623718 0.4211954 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 428.1759057573 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006117 0.002770 0.000994 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.948568470827E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9980 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 -0.000080664 0.000139757 -0.000068271 2 6 0.000230928 -0.000006573 0.000159186 3 6 0.000517965 -0.000297153 0.000781130 4 6 -0.000057677 -0.000001225 -0.000041900 5 8 -0.000200298 -0.000093960 -0.000213769 6 1 0.000110141 -0.000038589 -0.000012259 7 1 -0.000532976 0.000551436 -0.000775714 8 8 -0.000018087 0.000022625 -0.000045658 9 8 0.000007181 -0.000008350 0.000018927 10 6 0.000193103 0.000028058 0.000390659 11 6 -0.000134638 -0.000268303 -0.000440705 12 6 -0.000059203 0.000282629 -0.000312687 13 6 -0.000174063 -0.000173297 0.000140065 14 6 -0.000185763 -0.000056338 0.000029719 15 6 0.000261732 -0.000092605 0.000086924 16 1 -0.000116762 0.000061255 0.000041713 17 1 0.000025866 -0.000006858 -0.000038478 18 1 0.000001550 0.000032854 -0.000070585 19 1 0.000136464 -0.000202420 0.000333776 20 1 -0.000007519 0.000093707 0.000028794 21 1 0.000024385 -0.000013538 0.000069541 22 1 -0.000021095 -0.000001504 -0.000105713 23 1 0.000079430 0.000048391 0.000045303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781130 RMS 0.000224521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000899479 RMS 0.000205726 Search for a saddle point. Step number 53 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19777 0.00183 0.00343 0.01358 0.01896 Eigenvalues --- 0.02096 0.02489 0.02855 0.03173 0.03465 Eigenvalues --- 0.03956 0.04187 0.04630 0.04755 0.05143 Eigenvalues --- 0.05706 0.06397 0.06914 0.07875 0.07904 Eigenvalues --- 0.08605 0.09023 0.10023 0.11196 0.12060 Eigenvalues --- 0.12605 0.13411 0.14402 0.15064 0.15786 Eigenvalues --- 0.17966 0.18508 0.20962 0.22848 0.24677 Eigenvalues --- 0.25684 0.29289 0.31476 0.31847 0.32489 Eigenvalues --- 0.32740 0.33040 0.35669 0.36161 0.36327 Eigenvalues --- 0.36628 0.37541 0.38392 0.39246 0.41251 Eigenvalues --- 0.41766 0.43537 0.45946 0.49176 0.57308 Eigenvalues --- 0.67032 0.74020 0.77905 0.85062 1.18562 Eigenvalues --- 1.20108 2.21520 8.74568 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 A15 1 0.52682 0.48535 0.43602 -0.19379 -0.18443 D15 A16 A14 D22 D23 1 -0.16765 0.16472 0.14602 -0.13024 -0.10613 RFO step: Lambda0=5.560566494D-07 Lambda=-2.08505969D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01667786 RMS(Int)= 0.00010309 Iteration 2 RMS(Cart)= 0.00016051 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82956 -0.00007 0.00000 -0.00003 -0.00003 2.82953 R2 2.66349 -0.00016 0.00000 0.00021 0.00021 2.66370 R3 2.29913 0.00000 0.00000 -0.00001 -0.00001 2.29912 R4 2.54870 0.00014 0.00000 -0.00008 -0.00008 2.54862 R5 2.06052 0.00002 0.00000 0.00000 0.00000 2.06052 R6 2.82985 -0.00006 0.00000 -0.00003 -0.00003 2.82982 R7 2.06050 0.00013 0.00000 -0.00037 -0.00037 2.06013 R8 2.66273 -0.00007 0.00000 0.00001 0.00001 2.66274 R9 2.29965 0.00001 0.00000 -0.00001 -0.00001 2.29964 R10 9.95746 -0.00030 0.00000 -0.07488 -0.07488 9.88258 R11 2.74086 0.00005 0.00000 0.00004 0.00004 2.74090 R12 2.53889 -0.00004 0.00000 -0.00015 -0.00014 2.53875 R13 2.07747 0.00004 0.00000 -0.00002 -0.00002 2.07745 R14 2.53843 0.00007 0.00000 -0.00013 -0.00013 2.53830 R15 2.07767 0.00003 0.00000 0.00003 0.00003 2.07770 R16 2.80518 0.00000 0.00000 0.00001 0.00001 2.80519 R17 2.07889 0.00001 0.00000 0.00003 0.00003 2.07891 R18 2.87285 -0.00004 0.00000 0.00016 0.00016 2.87301 R19 2.12084 0.00027 0.00000 0.00009 0.00009 2.12093 R20 2.12776 0.00000 0.00000 -0.00016 -0.00016 2.12760 R21 2.80596 -0.00020 0.00000 0.00023 0.00023 2.80619 R22 2.13039 0.00000 0.00000 0.00009 0.00009 2.13048 R23 2.12114 0.00000 0.00000 -0.00015 -0.00015 2.12098 R24 2.07818 -0.00001 0.00000 -0.00006 -0.00006 2.07812 A1 1.88968 0.00000 0.00000 -0.00005 -0.00005 1.88963 A2 2.35133 0.00000 0.00000 0.00016 0.00016 2.35148 A3 2.04217 0.00000 0.00000 -0.00011 -0.00011 2.04206 A4 1.88454 0.00000 0.00000 0.00003 0.00003 1.88456 A5 2.12440 -0.00011 0.00000 0.00027 0.00027 2.12467 A6 2.27424 0.00011 0.00000 -0.00029 -0.00029 2.27395 A7 1.88438 -0.00007 0.00000 0.00002 0.00002 1.88440 A8 2.27270 0.00032 0.00000 -0.00008 -0.00008 2.27262 A9 2.12597 -0.00024 0.00000 -0.00001 -0.00002 2.12595 A10 1.88976 0.00001 0.00000 -0.00002 -0.00002 1.88975 A11 2.35139 0.00000 0.00000 -0.00016 -0.00016 2.35122 A12 2.04201 -0.00002 0.00000 0.00017 0.00017 2.04218 A13 1.87605 0.00007 0.00000 -0.00007 -0.00008 1.87598 A14 1.18930 0.00045 0.00000 0.01484 0.01484 1.20414 A15 1.57435 0.00060 0.00000 -0.00344 -0.00343 1.57091 A16 1.44673 -0.00090 0.00000 -0.00365 -0.00365 1.44309 A17 1.69907 0.00032 0.00000 0.00811 0.00811 1.70719 A18 2.10025 0.00017 0.00000 -0.00019 -0.00020 2.10006 A19 2.05032 -0.00013 0.00000 -0.00043 -0.00043 2.04989 A20 2.13260 -0.00004 0.00000 0.00062 0.00063 2.13322 A21 2.10212 -0.00020 0.00000 0.00010 0.00010 2.10222 A22 2.05083 0.00013 0.00000 -0.00006 -0.00006 2.05077 A23 2.13022 0.00007 0.00000 -0.00006 -0.00006 2.13015 A24 2.12802 0.00001 0.00000 0.00032 0.00031 2.12834 A25 2.12717 0.00000 0.00000 -0.00022 -0.00022 2.12695 A26 2.02740 0.00000 0.00000 -0.00008 -0.00008 2.02732 A27 1.98399 0.00015 0.00000 -0.00018 -0.00019 1.98380 A28 1.91749 -0.00005 0.00000 -0.00039 -0.00038 1.91711 A29 1.87979 -0.00005 0.00000 0.00078 0.00078 1.88057 A30 1.90291 -0.00005 0.00000 -0.00079 -0.00079 1.90212 A31 1.91065 -0.00008 0.00000 0.00089 0.00089 1.91154 A32 1.86526 0.00009 0.00000 -0.00029 -0.00029 1.86497 A33 1.98484 -0.00007 0.00000 0.00005 0.00005 1.98490 A34 1.90788 0.00005 0.00000 -0.00089 -0.00089 1.90698 A35 1.90264 -0.00002 0.00000 0.00066 0.00066 1.90330 A36 1.88328 -0.00002 0.00000 -0.00029 -0.00030 1.88299 A37 1.91620 0.00007 0.00000 0.00024 0.00024 1.91643 A38 1.86522 -0.00001 0.00000 0.00023 0.00023 1.86544 A39 2.12824 0.00001 0.00000 -0.00051 -0.00051 2.12774 A40 2.12668 0.00003 0.00000 0.00063 0.00063 2.12731 A41 2.02771 -0.00005 0.00000 0.00000 0.00000 2.02771 D1 0.00261 0.00002 0.00000 0.00047 0.00047 0.00308 D2 -3.13569 -0.00006 0.00000 0.00024 0.00024 -3.13546 D3 3.13856 0.00003 0.00000 0.00004 0.00004 3.13860 D4 0.00025 -0.00004 0.00000 -0.00019 -0.00019 0.00006 D5 -0.01770 0.00004 0.00000 -0.00227 -0.00227 -0.01997 D6 3.12840 0.00003 0.00000 -0.00193 -0.00193 3.12647 D7 0.01273 -0.00007 0.00000 0.00143 0.00143 0.01416 D8 -3.11107 -0.00028 0.00000 0.00570 0.00570 -3.10537 D9 -3.13253 0.00002 0.00000 0.00169 0.00169 -3.13083 D10 0.02686 -0.00020 0.00000 0.00596 0.00596 0.03282 D11 -0.02410 0.00010 0.00000 -0.00289 -0.00289 -0.02698 D12 3.10975 -0.00011 0.00000 -0.00445 -0.00445 3.10531 D13 3.10151 0.00030 0.00000 -0.00672 -0.00672 3.09479 D14 -0.04783 0.00009 0.00000 -0.00828 -0.00828 -0.05611 D15 -1.80299 -0.00060 0.00000 0.00876 0.00876 -1.79423 D16 1.35852 -0.00085 0.00000 0.01354 0.01354 1.37206 D17 0.02526 -0.00009 0.00000 0.00312 0.00312 0.02839 D18 -3.11015 0.00008 0.00000 0.00437 0.00437 -3.10579 D19 0.19302 0.00040 0.00000 -0.00103 -0.00102 0.19200 D20 -1.91126 0.00026 0.00000 -0.00158 -0.00159 -1.91285 D21 2.24818 0.00038 0.00000 -0.00139 -0.00139 2.24678 D22 -1.60404 0.00072 0.00000 0.00279 0.00279 -1.60125 D23 1.54333 0.00061 0.00000 0.00606 0.00606 1.54939 D24 -0.17502 0.00002 0.00000 -0.00346 -0.00346 -0.17847 D25 2.97235 -0.00009 0.00000 -0.00018 -0.00018 2.97217 D26 2.96179 0.00006 0.00000 -0.00454 -0.00454 2.95726 D27 -0.17402 -0.00005 0.00000 -0.00126 -0.00126 -0.17529 D28 1.47081 0.00000 0.00000 -0.00781 -0.00781 1.46299 D29 -1.63374 0.00010 0.00000 -0.01211 -0.01211 -1.64585 D30 -0.03110 -0.00014 0.00000 -0.00166 -0.00166 -0.03276 D31 -3.13565 -0.00004 0.00000 -0.00595 -0.00595 3.14159 D32 3.11551 -0.00018 0.00000 -0.00052 -0.00052 3.11499 D33 0.01096 -0.00008 0.00000 -0.00481 -0.00481 0.00614 D34 -0.03237 0.00019 0.00000 0.00655 0.00655 -0.02582 D35 -3.13558 -0.00002 0.00000 0.00625 0.00625 -3.12933 D36 3.10318 0.00031 0.00000 0.00313 0.00313 3.10630 D37 -0.00004 0.00009 0.00000 0.00283 0.00283 0.00279 D38 0.40534 -0.00024 0.00000 -0.00455 -0.00455 0.40080 D39 2.54293 -0.00025 0.00000 -0.00599 -0.00599 2.53694 D40 -1.71469 -0.00020 0.00000 -0.00611 -0.00611 -1.72079 D41 -2.77256 -0.00004 0.00000 -0.00427 -0.00427 -2.77683 D42 -0.63497 -0.00004 0.00000 -0.00572 -0.00572 -0.64069 D43 1.39060 0.00000 0.00000 -0.00583 -0.00583 1.38477 D44 -0.56311 0.00011 0.00000 -0.00044 -0.00044 -0.56355 D45 1.54268 0.00007 0.00000 -0.00143 -0.00143 1.54125 D46 -2.70743 0.00009 0.00000 -0.00128 -0.00128 -2.70871 D47 -2.70871 0.00012 0.00000 0.00077 0.00077 -2.70794 D48 -0.60293 0.00008 0.00000 -0.00021 -0.00021 -0.60314 D49 1.43016 0.00009 0.00000 -0.00007 -0.00007 1.43009 D50 1.53963 0.00009 0.00000 0.00107 0.00107 1.54070 D51 -2.63777 0.00005 0.00000 0.00009 0.00009 -2.63769 D52 -0.60469 0.00006 0.00000 0.00023 0.00023 -0.60446 D53 0.40422 0.00005 0.00000 0.00341 0.00341 0.40763 D54 -2.77244 -0.00004 0.00000 0.00749 0.00749 -2.76495 D55 -1.71532 0.00005 0.00000 0.00472 0.00472 -1.71060 D56 1.39120 -0.00005 0.00000 0.00880 0.00880 1.40000 D57 2.54108 0.00003 0.00000 0.00449 0.00449 2.54557 D58 -0.63557 -0.00006 0.00000 0.00857 0.00857 -0.62700 Item Value Threshold Converged? Maximum Force 0.000899 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.057467 0.001800 NO RMS Displacement 0.016613 0.001200 NO Predicted change in Energy=-1.022477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825679 -0.982980 6.531374 2 6 0 -0.450618 -1.613675 6.995343 3 6 0 -1.134800 -0.694308 7.706382 4 6 0 -0.336431 0.572578 7.712743 5 8 0 0.860515 0.344096 7.005234 6 1 0 -0.700087 -2.647486 6.754654 7 1 0 -2.086735 -0.776245 8.231348 8 8 0 -0.504866 1.688482 8.168023 9 8 0 1.778617 -1.360701 5.876044 10 6 0 -2.663117 1.746019 3.686561 11 6 0 -1.320623 1.356313 3.299830 12 6 0 -0.275371 2.155445 3.570112 13 6 0 -0.444086 3.470420 4.237905 14 6 0 -1.722863 3.581435 5.052655 15 6 0 -2.856765 2.802068 4.494095 16 1 0 -3.497750 1.150523 3.289923 17 1 0 -1.201460 0.396905 2.776213 18 1 0 0.750890 1.888296 3.277418 19 1 0 0.433884 3.673340 4.906979 20 1 0 -1.530150 3.210444 6.099681 21 1 0 -3.863035 3.120012 4.803389 22 1 0 -2.010257 4.663043 5.137835 23 1 0 -0.436485 4.264270 3.439567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497323 0.000000 3 C 2.303791 1.348673 0.000000 4 C 2.272860 2.303781 1.497476 0.000000 5 O 1.409570 2.356276 2.356092 1.409060 0.000000 6 H 2.269009 1.090381 2.215777 3.379201 3.383465 7 H 3.378581 2.214922 1.090176 2.269766 3.383016 8 O 3.403775 3.504621 2.507512 1.216919 2.241365 9 O 1.216643 2.507252 3.504599 3.403594 2.241498 10 C 5.264228 5.208717 4.944685 4.795891 5.039341 11 C 4.530097 4.820223 4.863874 4.588755 4.417235 12 C 4.453212 5.095997 5.095924 4.435154 4.046145 13 C 5.167695 5.783729 5.463732 4.525878 4.374241 14 C 5.432822 5.690502 5.066563 4.248704 4.578948 15 C 5.660167 5.616456 5.050603 4.656437 5.115233 16 H 5.809551 5.536781 5.337793 5.467110 5.783453 17 H 4.484932 4.733630 5.049926 5.014824 4.705226 18 H 4.340282 5.246941 5.462728 4.752419 4.036482 19 H 4.947067 5.752924 5.419757 4.252107 3.958352 20 H 4.829191 5.023915 4.240857 3.314403 3.840735 21 H 6.465641 6.233542 5.515402 5.233612 5.904722 22 H 6.470090 6.729042 6.005420 5.115051 5.511970 23 H 6.219804 6.869787 6.578818 5.647887 5.455635 6 7 8 9 10 6 H 0.000000 7 H 2.757710 0.000000 8 O 4.564685 2.929368 0.000000 9 O 2.927755 4.563988 4.445782 0.000000 10 C 5.706975 5.229638 4.974421 5.845900 0.000000 11 C 5.324592 5.427209 4.947232 4.860486 1.450422 12 C 5.778394 5.796806 4.627258 4.679687 2.425391 13 C 6.620297 6.056405 4.315649 5.564497 2.863850 14 C 6.537762 5.406095 3.843476 6.112531 2.473669 15 C 6.281642 5.231092 4.502138 6.381629 1.343447 16 H 5.852875 5.488267 5.748271 6.390173 1.099340 17 H 5.034648 5.649645 5.587936 4.645319 2.187529 18 H 5.896595 6.300263 5.053204 4.285448 3.441379 19 H 6.682262 6.099487 3.931325 5.299901 3.846479 20 H 5.952591 4.554940 2.765070 5.647416 3.041595 21 H 6.861174 5.485158 4.964608 7.283928 2.138916 22 H 7.600953 6.257917 4.505137 7.154440 3.322868 23 H 7.670180 7.147816 5.384947 6.517928 3.370531 11 12 13 14 15 11 C 0.000000 12 C 1.343211 0.000000 13 C 2.473409 1.484443 0.000000 14 C 2.861007 2.515276 1.520333 0.000000 15 C 2.424090 2.816995 2.516615 1.484970 0.000000 16 H 2.186854 3.387048 3.950374 3.488091 2.142077 17 H 1.099471 2.140182 3.486639 3.949086 3.387619 18 H 2.138849 1.100114 2.203093 3.483912 3.915413 19 H 3.321120 2.143423 1.122349 2.163613 3.428988 20 H 3.364650 3.014334 2.171021 1.127402 2.122400 21 H 3.440230 3.914421 3.483069 2.203493 1.099695 22 H 3.845559 3.428649 2.164513 1.122376 2.143409 23 H 3.042604 2.118995 1.125877 2.173265 3.017916 16 17 18 19 20 16 H 0.000000 17 H 2.470786 0.000000 18 H 4.312239 2.507414 0.000000 19 H 4.943401 4.236689 2.437692 0.000000 20 H 4.001182 4.366861 3.862174 2.343979 0.000000 21 H 2.510557 4.313784 5.013384 4.333637 2.670375 22 H 4.238538 4.942807 4.334087 2.647005 1.807124 23 H 4.369113 3.997716 2.661091 1.805558 3.063145 21 22 23 21 H 0.000000 22 H 2.434252 0.000000 23 H 3.861422 2.349445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.490113 -0.843340 0.126287 2 6 0 -2.688517 -0.226218 -1.223444 3 6 0 -2.194815 1.028231 -1.184238 4 6 0 -1.640074 1.263716 0.186617 5 8 0 -1.862566 0.105869 0.958197 6 1 0 -3.163817 -0.771692 -2.039213 7 1 0 -2.178852 1.802622 -1.951405 8 8 0 -1.066217 2.188617 0.730804 9 8 0 -2.748777 -1.924972 0.619628 10 6 0 2.508003 -0.469722 -1.483479 11 6 0 1.924005 -1.502959 -0.649756 12 6 0 1.896839 -1.365229 0.686098 13 6 0 2.483052 -0.182926 1.365866 14 6 0 2.593215 1.042265 0.472454 15 6 0 2.841190 0.719957 -0.955748 16 1 0 2.666735 -0.705038 -2.545542 17 1 0 1.519509 -2.392963 -1.152859 18 1 0 1.470055 -2.139158 1.341187 19 1 0 1.871918 0.078437 2.270228 20 1 0 1.635369 1.633822 0.532683 21 1 0 3.285365 1.521307 -1.563922 22 1 0 3.411127 1.705976 0.860055 23 1 0 3.506351 -0.472071 1.735803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1514930 0.4617894 0.4214713 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 428.1847434620 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006042 0.003029 0.001836 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.948714331312E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9980 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 -0.000083792 0.000183047 -0.000061323 2 6 0.000235924 -0.000043372 0.000095538 3 6 0.000705340 -0.000346326 0.000985509 4 6 -0.000069697 -0.000009830 -0.000073350 5 8 -0.000263997 -0.000086182 -0.000325534 6 1 0.000150972 -0.000058125 0.000007687 7 1 -0.000737533 0.000612087 -0.000871809 8 8 0.000015954 0.000019214 0.000005847 9 8 0.000000314 -0.000006900 0.000025912 10 6 0.000227509 -0.000130355 0.000482530 11 6 -0.000195787 -0.000256320 -0.000639999 12 6 0.000011458 0.000291552 -0.000214488 13 6 -0.000196352 -0.000152937 0.000175881 14 6 -0.000190429 -0.000178105 0.000024671 15 6 0.000304769 0.000211557 -0.000078931 16 1 -0.000151736 0.000093916 0.000051947 17 1 0.000022964 -0.000000952 -0.000050338 18 1 0.000023772 0.000011921 0.000007483 19 1 0.000178182 -0.000194713 0.000310410 20 1 -0.000030738 0.000148896 0.000053353 21 1 0.000017092 -0.000151833 0.000192812 22 1 0.000008581 0.000010968 -0.000130258 23 1 0.000017229 0.000032792 0.000026451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985509 RMS 0.000273494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000930442 RMS 0.000214121 Search for a saddle point. Step number 54 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19740 0.00138 0.00269 0.01357 0.01893 Eigenvalues --- 0.02057 0.02441 0.02851 0.03155 0.03467 Eigenvalues --- 0.03935 0.04187 0.04629 0.04754 0.05142 Eigenvalues --- 0.05699 0.06370 0.06875 0.07875 0.07904 Eigenvalues --- 0.08605 0.09020 0.10013 0.11190 0.12061 Eigenvalues --- 0.12580 0.13296 0.14398 0.15043 0.15758 Eigenvalues --- 0.17948 0.18489 0.20946 0.22752 0.24637 Eigenvalues --- 0.25678 0.29287 0.31476 0.31845 0.32444 Eigenvalues --- 0.32733 0.33037 0.35668 0.36156 0.36327 Eigenvalues --- 0.36607 0.37538 0.38374 0.39239 0.41202 Eigenvalues --- 0.41763 0.43537 0.45940 0.49176 0.57299 Eigenvalues --- 0.66861 0.74012 0.77903 0.85047 1.18558 Eigenvalues --- 1.20108 2.20655 8.74484 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 A15 1 -0.52877 -0.48762 -0.43693 0.19254 0.18317 D15 A16 A14 D22 D23 1 0.16823 -0.16644 -0.14522 0.13272 0.10772 RFO step: Lambda0=5.770410619D-07 Lambda=-2.61683113D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01376322 RMS(Int)= 0.00004313 Iteration 2 RMS(Cart)= 0.00005513 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82953 -0.00007 0.00000 0.00002 0.00002 2.82955 R2 2.66370 -0.00020 0.00000 0.00015 0.00014 2.66385 R3 2.29912 -0.00001 0.00000 -0.00001 -0.00001 2.29911 R4 2.54862 0.00022 0.00000 0.00005 0.00005 2.54868 R5 2.06052 0.00002 0.00000 0.00000 0.00000 2.06053 R6 2.82982 -0.00006 0.00000 -0.00009 -0.00009 2.82973 R7 2.06013 0.00026 0.00000 -0.00049 -0.00049 2.05964 R8 2.66274 -0.00008 0.00000 0.00000 -0.00001 2.66273 R9 2.29964 0.00002 0.00000 0.00001 0.00001 2.29966 R10 9.88258 -0.00032 0.00000 -0.08856 -0.08856 9.79402 R11 2.74090 0.00008 0.00000 -0.00004 -0.00003 2.74087 R12 2.53875 0.00003 0.00000 -0.00006 -0.00005 2.53870 R13 2.07745 0.00005 0.00000 -0.00004 -0.00004 2.07741 R14 2.53830 0.00016 0.00000 -0.00004 -0.00004 2.53826 R15 2.07770 0.00003 0.00000 0.00004 0.00004 2.07774 R16 2.80519 0.00001 0.00000 -0.00021 -0.00021 2.80498 R17 2.07891 0.00002 0.00000 0.00014 0.00014 2.07906 R18 2.87301 -0.00008 0.00000 -0.00005 -0.00005 2.87296 R19 2.12093 0.00029 0.00000 0.00019 0.00019 2.12112 R20 2.12760 0.00000 0.00000 -0.00020 -0.00020 2.12740 R21 2.80619 -0.00024 0.00000 -0.00051 -0.00050 2.80568 R22 2.13048 0.00000 0.00000 0.00021 0.00021 2.13069 R23 2.12098 0.00000 0.00000 0.00012 0.00012 2.12111 R24 2.07812 -0.00001 0.00000 0.00014 0.00014 2.07826 A1 1.88963 0.00001 0.00000 0.00001 0.00001 1.88964 A2 2.35148 -0.00001 0.00000 0.00006 0.00006 2.35154 A3 2.04206 0.00000 0.00000 -0.00007 -0.00007 2.04199 A4 1.88456 -0.00002 0.00000 -0.00010 -0.00009 1.88447 A5 2.12467 -0.00013 0.00000 0.00033 0.00033 2.12499 A6 2.27395 0.00014 0.00000 -0.00023 -0.00023 2.27372 A7 1.88440 -0.00009 0.00000 0.00006 0.00006 1.88446 A8 2.27262 0.00037 0.00000 -0.00012 -0.00013 2.27249 A9 2.12595 -0.00027 0.00000 -0.00005 -0.00006 2.12590 A10 1.88975 0.00002 0.00000 -0.00003 -0.00003 1.88971 A11 2.35122 0.00001 0.00000 -0.00010 -0.00010 2.35113 A12 2.04218 -0.00003 0.00000 0.00012 0.00012 2.04230 A13 1.87598 0.00008 0.00000 -0.00008 -0.00008 1.87590 A14 1.20414 0.00028 0.00000 0.00449 0.00449 1.20863 A15 1.57091 0.00059 0.00000 0.00308 0.00308 1.57400 A16 1.44309 -0.00086 0.00000 0.00110 0.00110 1.44419 A17 1.70719 0.00031 0.00000 -0.00395 -0.00395 1.70324 A18 2.10006 0.00016 0.00000 -0.00060 -0.00060 2.09945 A19 2.04989 -0.00009 0.00000 0.00048 0.00048 2.05037 A20 2.13322 -0.00007 0.00000 0.00012 0.00012 2.13334 A21 2.10222 -0.00023 0.00000 0.00039 0.00038 2.10260 A22 2.05077 0.00014 0.00000 -0.00021 -0.00020 2.05057 A23 2.13015 0.00009 0.00000 -0.00020 -0.00020 2.12995 A24 2.12834 0.00001 0.00000 0.00134 0.00132 2.12966 A25 2.12695 0.00002 0.00000 -0.00048 -0.00047 2.12648 A26 2.02732 -0.00002 0.00000 -0.00084 -0.00083 2.02649 A27 1.98380 0.00017 0.00000 0.00132 0.00130 1.98510 A28 1.91711 -0.00007 0.00000 -0.00193 -0.00193 1.91518 A29 1.88057 -0.00007 0.00000 0.00122 0.00122 1.88179 A30 1.90212 -0.00004 0.00000 -0.00121 -0.00120 1.90092 A31 1.91154 -0.00010 0.00000 0.00118 0.00119 1.91273 A32 1.86497 0.00010 0.00000 -0.00066 -0.00066 1.86431 A33 1.98490 -0.00006 0.00000 0.00166 0.00165 1.98654 A34 1.90698 0.00006 0.00000 -0.00074 -0.00073 1.90625 A35 1.90330 -0.00003 0.00000 0.00018 0.00019 1.90349 A36 1.88299 -0.00001 0.00000 -0.00007 -0.00007 1.88292 A37 1.91643 0.00007 0.00000 -0.00104 -0.00103 1.91540 A38 1.86544 -0.00002 0.00000 -0.00010 -0.00010 1.86534 A39 2.12774 0.00003 0.00000 0.00111 0.00110 2.12884 A40 2.12731 -0.00001 0.00000 -0.00102 -0.00102 2.12629 A41 2.02771 -0.00002 0.00000 0.00000 0.00000 2.02771 D1 0.00308 0.00002 0.00000 0.00012 0.00012 0.00320 D2 -3.13546 -0.00008 0.00000 0.00026 0.00026 -3.13520 D3 3.13860 0.00005 0.00000 -0.00068 -0.00068 3.13792 D4 0.00006 -0.00005 0.00000 -0.00053 -0.00053 -0.00047 D5 -0.01997 0.00007 0.00000 -0.00273 -0.00273 -0.02270 D6 3.12647 0.00005 0.00000 -0.00210 -0.00210 3.12437 D7 0.01416 -0.00010 0.00000 0.00240 0.00240 0.01656 D8 -3.10537 -0.00039 0.00000 0.00855 0.00855 -3.09682 D9 -3.13083 0.00001 0.00000 0.00224 0.00224 -3.12860 D10 0.03282 -0.00028 0.00000 0.00839 0.00839 0.04121 D11 -0.02698 0.00014 0.00000 -0.00416 -0.00416 -0.03114 D12 3.10531 -0.00010 0.00000 -0.00600 -0.00600 3.09931 D13 3.09479 0.00042 0.00000 -0.00969 -0.00969 3.08509 D14 -0.05611 0.00017 0.00000 -0.01153 -0.01153 -0.06764 D15 -1.79423 -0.00060 0.00000 0.00200 0.00200 -1.79222 D16 1.37206 -0.00093 0.00000 0.00889 0.00889 1.38095 D17 0.02839 -0.00013 0.00000 0.00415 0.00415 0.03254 D18 -3.10579 0.00007 0.00000 0.00562 0.00562 -3.10017 D19 0.19200 0.00039 0.00000 0.00270 0.00270 0.19470 D20 -1.91285 0.00026 0.00000 0.00384 0.00384 -1.90900 D21 2.24678 0.00041 0.00000 0.00337 0.00337 2.25016 D22 -1.60125 0.00074 0.00000 -0.00382 -0.00382 -1.60507 D23 1.54939 0.00059 0.00000 -0.00116 -0.00116 1.54824 D24 -0.17847 0.00007 0.00000 -0.00067 -0.00067 -0.17914 D25 2.97217 -0.00007 0.00000 0.00199 0.00199 2.97416 D26 2.95726 0.00009 0.00000 -0.00102 -0.00102 2.95624 D27 -0.17529 -0.00006 0.00000 0.00165 0.00165 -0.17364 D28 1.46299 -0.00001 0.00000 0.00438 0.00438 1.46737 D29 -1.64585 0.00014 0.00000 0.00126 0.00126 -1.64459 D30 -0.03276 -0.00016 0.00000 0.00001 0.00001 -0.03274 D31 3.14159 -0.00001 0.00000 -0.00311 -0.00311 3.13847 D32 3.11499 -0.00018 0.00000 0.00037 0.00037 3.11536 D33 0.00614 -0.00003 0.00000 -0.00275 -0.00275 0.00339 D34 -0.02582 0.00013 0.00000 0.00723 0.00723 -0.01859 D35 -3.12933 -0.00007 0.00000 0.00665 0.00665 -3.12268 D36 3.10630 0.00029 0.00000 0.00444 0.00445 3.11075 D37 0.00279 0.00008 0.00000 0.00386 0.00387 0.00666 D38 0.40080 -0.00021 0.00000 -0.01228 -0.01228 0.38852 D39 2.53694 -0.00019 0.00000 -0.01437 -0.01437 2.52257 D40 -1.72079 -0.00015 0.00000 -0.01550 -0.01550 -1.73629 D41 -2.77683 -0.00002 0.00000 -0.01173 -0.01173 -2.78855 D42 -0.64069 0.00000 0.00000 -0.01381 -0.01382 -0.65450 D43 1.38477 0.00004 0.00000 -0.01495 -0.01495 1.36982 D44 -0.56355 0.00011 0.00000 0.01087 0.01087 -0.55268 D45 1.54125 0.00009 0.00000 0.01135 0.01135 1.55260 D46 -2.70871 0.00008 0.00000 0.01092 0.01092 -2.69779 D47 -2.70794 0.00011 0.00000 0.01335 0.01335 -2.69459 D48 -0.60314 0.00009 0.00000 0.01384 0.01384 -0.58930 D49 1.43009 0.00009 0.00000 0.01340 0.01341 1.44349 D50 1.54070 0.00007 0.00000 0.01417 0.01417 1.55486 D51 -2.63769 0.00005 0.00000 0.01465 0.01465 -2.62304 D52 -0.60446 0.00004 0.00000 0.01422 0.01422 -0.59024 D53 0.40763 0.00005 0.00000 -0.00526 -0.00527 0.40236 D54 -2.76495 -0.00010 0.00000 -0.00233 -0.00233 -2.76728 D55 -1.71060 0.00003 0.00000 -0.00535 -0.00535 -1.71595 D56 1.40000 -0.00012 0.00000 -0.00241 -0.00241 1.39759 D57 2.54557 0.00001 0.00000 -0.00463 -0.00464 2.54094 D58 -0.62700 -0.00013 0.00000 -0.00170 -0.00170 -0.62870 Item Value Threshold Converged? Maximum Force 0.000930 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.051013 0.001800 NO RMS Displacement 0.013753 0.001200 NO Predicted change in Energy=-1.294464D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830042 -0.974767 6.530548 2 6 0 -0.455209 -1.599916 6.977005 3 6 0 -1.141749 -0.679737 7.684770 4 6 0 -0.337410 0.583191 7.703445 5 8 0 0.867605 0.349794 7.011413 6 1 0 -0.708424 -2.631025 6.728747 7 1 0 -2.096437 -0.760467 8.204352 8 8 0 -0.507185 1.699706 8.156743 9 8 0 1.788320 -1.355229 5.884668 10 6 0 -2.663639 1.736448 3.698262 11 6 0 -1.321833 1.347469 3.308486 12 6 0 -0.276591 2.148597 3.572711 13 6 0 -0.441572 3.461703 4.244853 14 6 0 -1.721504 3.576904 5.057153 15 6 0 -2.855402 2.794380 4.503734 16 1 0 -3.499045 1.139428 3.305628 17 1 0 -1.203477 0.387744 2.785221 18 1 0 0.748041 1.884075 3.271756 19 1 0 0.435353 3.655627 4.918121 20 1 0 -1.529065 3.212689 6.106724 21 1 0 -3.861559 3.113245 4.812701 22 1 0 -2.009871 4.658843 5.135427 23 1 0 -0.425303 4.259596 3.450839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497333 0.000000 3 C 2.303742 1.348702 0.000000 4 C 2.272853 2.303811 1.497430 0.000000 5 O 1.409647 2.356351 2.356023 1.409057 0.000000 6 H 2.269218 1.090384 2.215689 3.379182 3.383645 7 H 3.378140 2.214653 1.089915 2.269472 3.382504 8 O 3.403746 3.504566 2.507424 1.216926 2.241448 9 O 1.216639 2.507289 3.504563 3.403550 2.241512 10 C 5.251508 5.172875 4.903707 4.773136 5.036811 11 C 4.517193 4.784992 4.826371 4.568246 4.415956 12 C 4.441716 5.066801 5.065274 4.417823 4.045930 13 C 5.150113 5.751940 5.429069 4.500948 4.364834 14 C 5.422083 5.664697 5.035819 4.228581 4.575681 15 C 5.647738 5.584606 5.012493 4.633335 5.111285 16 H 5.797493 5.499814 5.295573 5.444826 5.781350 17 H 4.474272 4.699121 5.014868 4.997719 4.706540 18 H 4.335831 5.226363 5.442346 4.744510 4.043928 19 H 4.918968 5.714266 5.379310 4.218419 3.936654 20 H 4.824914 5.007166 4.217964 3.299063 3.841699 21 H 6.455537 6.204943 5.480224 5.213176 5.902202 22 H 6.461349 6.706746 5.979400 5.099292 5.510634 23 H 6.201536 6.838758 6.544958 5.622129 5.443882 6 7 8 9 10 6 H 0.000000 7 H 2.757351 0.000000 8 O 4.564526 2.929239 0.000000 9 O 2.928115 4.563554 4.445706 0.000000 10 C 5.664056 5.182775 4.952747 5.844552 0.000000 11 C 5.282317 5.386364 4.928826 4.859460 1.450405 12 C 5.743852 5.764252 4.611728 4.678227 2.425619 13 C 6.585003 6.020210 4.290900 5.555560 2.865806 14 C 6.508375 5.371985 3.821767 6.109795 2.474163 15 C 6.244615 5.187248 4.478495 6.378903 1.343420 16 H 5.807033 5.438236 5.726995 6.389914 1.099317 17 H 4.990936 5.610949 5.573089 4.647083 2.187400 18 H 5.870112 6.278150 5.047048 4.289824 3.441404 19 H 6.641430 6.058974 3.899062 5.279528 3.843833 20 H 5.933747 4.528567 2.745166 5.649799 3.044213 21 H 6.827162 5.442849 4.942929 7.282686 2.138353 22 H 7.574603 6.228541 4.488086 7.152390 3.321633 23 H 7.635803 7.112637 5.357731 6.507681 3.381958 11 12 13 14 15 11 C 0.000000 12 C 1.343187 0.000000 13 C 2.474192 1.484332 0.000000 14 C 2.861461 2.516228 1.520305 0.000000 15 C 2.423635 2.816755 2.517720 1.484703 0.000000 16 H 2.187131 3.387324 3.952625 3.488379 2.142102 17 H 1.099494 2.140061 3.487155 3.949781 3.387335 18 H 2.138615 1.100189 2.202500 3.485967 3.915511 19 H 3.317562 2.141993 1.122450 2.162767 3.426738 20 H 3.369292 3.020299 2.170532 1.127513 2.122200 21 H 3.439599 3.914092 3.484277 2.203309 1.099767 22 H 3.843996 3.427488 2.164677 1.122441 2.142471 23 H 3.050330 2.119737 1.125769 2.174040 3.026686 16 17 18 19 20 16 H 0.000000 17 H 2.470928 0.000000 18 H 4.312005 2.506820 0.000000 19 H 4.940737 4.232504 2.438583 0.000000 20 H 4.003171 4.372494 3.871366 2.338356 0.000000 21 H 2.509709 4.313285 5.013361 4.332291 2.669254 22 H 4.236990 4.941257 4.333438 2.651939 1.807195 23 H 4.382286 4.004977 2.655542 1.805110 3.060724 21 22 23 21 H 0.000000 22 H 2.433470 0.000000 23 H 3.869967 2.346932 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.489563 -0.834804 0.126034 2 6 0 -2.663996 -0.226531 -1.231015 3 6 0 -2.163117 1.025152 -1.193521 4 6 0 -1.624408 1.266186 0.182703 5 8 0 -1.868716 0.116821 0.960338 6 1 0 -3.130533 -0.774822 -2.049952 7 1 0 -2.137243 1.795958 -1.963653 8 8 0 -1.047276 2.189191 0.726659 9 8 0 -2.762752 -1.910909 0.623604 10 6 0 2.496882 -0.474154 -1.481334 11 6 0 1.909717 -1.506462 -0.648717 12 6 0 1.883784 -1.371058 0.687375 13 6 0 2.466097 -0.188640 1.370048 14 6 0 2.587626 1.035527 0.476754 15 6 0 2.833824 0.713521 -0.951546 16 1 0 2.655089 -0.708341 -2.543702 17 1 0 1.503967 -2.395336 -1.152857 18 1 0 1.459973 -2.147695 1.341313 19 1 0 1.844641 0.075462 2.266673 20 1 0 1.634728 1.635207 0.537211 21 1 0 3.283132 1.512901 -1.558671 22 1 0 3.411068 1.692208 0.864809 23 1 0 3.484062 -0.478801 1.753337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1520356 0.4646928 0.4244331 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 428.5786642380 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000788 0.001045 0.001804 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.948902050355E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9980 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 -0.000109595 0.000208454 -0.000090824 2 6 0.000228932 0.000001756 0.000098433 3 6 0.000990812 -0.000492882 0.001211070 4 6 -0.000068402 -0.000003507 -0.000098324 5 8 -0.000319132 -0.000075535 -0.000444785 6 1 0.000195771 -0.000068797 0.000037281 7 1 -0.001031764 0.000690007 -0.001020930 8 8 0.000060199 0.000012527 0.000074049 9 8 0.000001527 -0.000008040 0.000029079 10 6 0.000444597 -0.000163570 0.000702122 11 6 -0.000247993 -0.000207467 -0.000853367 12 6 -0.000043786 0.000253279 -0.000211768 13 6 -0.000118126 -0.000195632 0.000198183 14 6 -0.000203075 -0.000153620 0.000097225 15 6 0.000074300 0.000264990 -0.000306785 16 1 -0.000127585 0.000090728 0.000033361 17 1 0.000028082 0.000018529 -0.000091019 18 1 0.000034394 -0.000043823 0.000110183 19 1 0.000259864 -0.000119594 0.000309926 20 1 -0.000065530 0.000143559 0.000050010 21 1 0.000043471 -0.000157937 0.000299740 22 1 0.000056558 0.000021982 -0.000108859 23 1 -0.000083519 -0.000015408 -0.000024002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211070 RMS 0.000344033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000990106 RMS 0.000231540 Search for a saddle point. Step number 55 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19731 0.00110 0.00239 0.01356 0.01890 Eigenvalues --- 0.02038 0.02425 0.02851 0.03148 0.03466 Eigenvalues --- 0.03926 0.04186 0.04629 0.04755 0.05137 Eigenvalues --- 0.05696 0.06356 0.06859 0.07876 0.07905 Eigenvalues --- 0.08605 0.09020 0.10010 0.11186 0.12062 Eigenvalues --- 0.12570 0.13254 0.14400 0.15038 0.15750 Eigenvalues --- 0.17942 0.18495 0.20977 0.22768 0.24627 Eigenvalues --- 0.25680 0.29287 0.31476 0.31849 0.32433 Eigenvalues --- 0.32733 0.33036 0.35673 0.36155 0.36331 Eigenvalues --- 0.36606 0.37538 0.38369 0.39258 0.41187 Eigenvalues --- 0.41764 0.43544 0.45953 0.49181 0.57297 Eigenvalues --- 0.66835 0.74030 0.77904 0.85050 1.18557 Eigenvalues --- 1.20108 2.20422 8.74536 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 A15 1 0.52980 0.48883 0.43835 -0.19256 -0.18177 D15 A16 A14 D22 D23 1 -0.16923 0.16738 0.14384 -0.13455 -0.10923 RFO step: Lambda0=6.407745449D-07 Lambda=-2.55423521D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01335928 RMS(Int)= 0.00002956 Iteration 2 RMS(Cart)= 0.00003651 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82955 -0.00009 0.00000 -0.00005 -0.00005 2.82950 R2 2.66385 -0.00024 0.00000 0.00010 0.00010 2.66395 R3 2.29911 -0.00001 0.00000 0.00000 0.00000 2.29912 R4 2.54868 0.00021 0.00000 -0.00001 -0.00001 2.54867 R5 2.06053 0.00001 0.00000 -0.00001 -0.00001 2.06052 R6 2.82973 -0.00003 0.00000 -0.00001 -0.00001 2.82972 R7 2.05964 0.00044 0.00000 -0.00026 -0.00026 2.05938 R8 2.66273 -0.00009 0.00000 -0.00003 -0.00003 2.66271 R9 2.29966 0.00003 0.00000 0.00003 0.00003 2.29969 R10 9.79402 -0.00031 0.00000 -0.08290 -0.08290 9.71112 R11 2.74087 0.00003 0.00000 -0.00020 -0.00019 2.74067 R12 2.53870 0.00005 0.00000 -0.00014 -0.00013 2.53856 R13 2.07741 0.00004 0.00000 0.00001 0.00001 2.07742 R14 2.53826 0.00010 0.00000 -0.00021 -0.00021 2.53805 R15 2.07774 0.00003 0.00000 0.00007 0.00007 2.07781 R16 2.80498 0.00002 0.00000 -0.00048 -0.00049 2.80449 R17 2.07906 0.00001 0.00000 0.00020 0.00020 2.07926 R18 2.87296 -0.00001 0.00000 0.00006 0.00006 2.87302 R19 2.12112 0.00037 0.00000 0.00050 0.00050 2.12162 R20 2.12740 0.00000 0.00000 -0.00015 -0.00015 2.12724 R21 2.80568 -0.00017 0.00000 -0.00026 -0.00026 2.80542 R22 2.13069 -0.00001 0.00000 0.00019 0.00019 2.13088 R23 2.12111 0.00000 0.00000 0.00015 0.00015 2.12126 R24 2.07826 0.00000 0.00000 0.00013 0.00013 2.07839 A1 1.88964 0.00001 0.00000 -0.00007 -0.00007 1.88957 A2 2.35154 -0.00001 0.00000 0.00012 0.00012 2.35166 A3 2.04199 0.00000 0.00000 -0.00006 -0.00006 2.04193 A4 1.88447 0.00001 0.00000 0.00003 0.00003 1.88450 A5 2.12499 -0.00017 0.00000 0.00022 0.00022 2.12521 A6 2.27372 0.00016 0.00000 -0.00025 -0.00025 2.27347 A7 1.88446 -0.00012 0.00000 -0.00001 -0.00001 1.88444 A8 2.27249 0.00040 0.00000 -0.00060 -0.00060 2.27189 A9 2.12590 -0.00027 0.00000 0.00052 0.00051 2.12641 A10 1.88971 0.00002 0.00000 -0.00005 -0.00005 1.88966 A11 2.35113 0.00002 0.00000 0.00000 0.00000 2.35113 A12 2.04230 -0.00005 0.00000 0.00004 0.00004 2.04233 A13 1.87590 0.00008 0.00000 0.00000 0.00000 1.87589 A14 1.20863 0.00027 0.00000 0.00190 0.00190 1.21053 A15 1.57400 0.00064 0.00000 0.00570 0.00570 1.57970 A16 1.44419 -0.00086 0.00000 0.00211 0.00211 1.44630 A17 1.70324 0.00030 0.00000 -0.00757 -0.00757 1.69567 A18 2.09945 0.00026 0.00000 -0.00012 -0.00013 2.09932 A19 2.05037 -0.00017 0.00000 -0.00020 -0.00019 2.05018 A20 2.13334 -0.00009 0.00000 0.00032 0.00032 2.13366 A21 2.10260 -0.00026 0.00000 0.00042 0.00041 2.10301 A22 2.05057 0.00017 0.00000 -0.00009 -0.00009 2.05048 A23 2.12995 0.00010 0.00000 -0.00036 -0.00035 2.12960 A24 2.12966 0.00001 0.00000 0.00162 0.00160 2.13126 A25 2.12648 0.00001 0.00000 -0.00074 -0.00073 2.12575 A26 2.02649 -0.00002 0.00000 -0.00085 -0.00084 2.02564 A27 1.98510 0.00019 0.00000 0.00198 0.00194 1.98704 A28 1.91518 -0.00006 0.00000 -0.00187 -0.00185 1.91333 A29 1.88179 -0.00010 0.00000 0.00088 0.00088 1.88268 A30 1.90092 -0.00003 0.00000 -0.00147 -0.00146 1.89946 A31 1.91273 -0.00013 0.00000 0.00099 0.00099 1.91372 A32 1.86431 0.00011 0.00000 -0.00063 -0.00063 1.86368 A33 1.98654 -0.00009 0.00000 0.00220 0.00217 1.98872 A34 1.90625 0.00008 0.00000 -0.00056 -0.00055 1.90570 A35 1.90349 -0.00004 0.00000 -0.00012 -0.00011 1.90338 A36 1.88292 -0.00001 0.00000 -0.00023 -0.00022 1.88270 A37 1.91540 0.00010 0.00000 -0.00116 -0.00115 1.91425 A38 1.86534 -0.00003 0.00000 -0.00028 -0.00029 1.86505 A39 2.12884 -0.00005 0.00000 0.00108 0.00107 2.12990 A40 2.12629 0.00009 0.00000 -0.00013 -0.00013 2.12616 A41 2.02771 -0.00005 0.00000 -0.00088 -0.00087 2.02684 D1 0.00320 0.00004 0.00000 0.00048 0.00048 0.00368 D2 -3.13520 -0.00009 0.00000 0.00026 0.00026 -3.13494 D3 3.13792 0.00007 0.00000 -0.00004 -0.00004 3.13788 D4 -0.00047 -0.00006 0.00000 -0.00027 -0.00027 -0.00074 D5 -0.02270 0.00009 0.00000 -0.00208 -0.00208 -0.02478 D6 3.12437 0.00006 0.00000 -0.00166 -0.00166 3.12271 D7 0.01656 -0.00014 0.00000 0.00123 0.00123 0.01779 D8 -3.09682 -0.00051 0.00000 0.00526 0.00526 -3.09156 D9 -3.12860 0.00000 0.00000 0.00148 0.00148 -3.12712 D10 0.04121 -0.00036 0.00000 0.00551 0.00551 0.04672 D11 -0.03114 0.00020 0.00000 -0.00255 -0.00255 -0.03370 D12 3.09931 -0.00008 0.00000 -0.00397 -0.00397 3.09534 D13 3.08509 0.00055 0.00000 -0.00620 -0.00620 3.07890 D14 -0.06764 0.00026 0.00000 -0.00761 -0.00761 -0.07525 D15 -1.79222 -0.00057 0.00000 0.00086 0.00086 -1.79136 D16 1.38095 -0.00099 0.00000 0.00538 0.00538 1.38633 D17 0.03254 -0.00017 0.00000 0.00281 0.00281 0.03535 D18 -3.10017 0.00005 0.00000 0.00393 0.00393 -3.09623 D19 0.19470 0.00046 0.00000 0.00340 0.00341 0.19811 D20 -1.90900 0.00023 0.00000 0.00451 0.00450 -1.90450 D21 2.25016 0.00041 0.00000 0.00351 0.00350 2.25366 D22 -1.60507 0.00078 0.00000 -0.00433 -0.00433 -1.60939 D23 1.54824 0.00060 0.00000 -0.00173 -0.00173 1.54651 D24 -0.17914 0.00014 0.00000 0.00149 0.00150 -0.17765 D25 2.97416 -0.00004 0.00000 0.00410 0.00410 2.97826 D26 2.95624 0.00011 0.00000 0.00124 0.00124 2.95748 D27 -0.17364 -0.00006 0.00000 0.00384 0.00384 -0.16980 D28 1.46737 -0.00002 0.00000 0.00752 0.00752 1.47490 D29 -1.64459 0.00017 0.00000 0.00463 0.00463 -1.63997 D30 -0.03274 -0.00021 0.00000 -0.00043 -0.00043 -0.03317 D31 3.13847 -0.00002 0.00000 -0.00332 -0.00332 3.13515 D32 3.11536 -0.00018 0.00000 -0.00016 -0.00016 3.11520 D33 0.00339 0.00001 0.00000 -0.00305 -0.00305 0.00034 D34 -0.01859 0.00008 0.00000 0.00681 0.00681 -0.01178 D35 -3.12268 -0.00013 0.00000 0.00576 0.00576 -3.11692 D36 3.11075 0.00027 0.00000 0.00409 0.00409 3.11484 D37 0.00666 0.00006 0.00000 0.00304 0.00304 0.00970 D38 0.38852 -0.00020 0.00000 -0.01498 -0.01499 0.37353 D39 2.52257 -0.00015 0.00000 -0.01690 -0.01690 2.50567 D40 -1.73629 -0.00010 0.00000 -0.01815 -0.01815 -1.75444 D41 -2.78855 0.00000 0.00000 -0.01399 -0.01399 -2.80254 D42 -0.65450 0.00005 0.00000 -0.01590 -0.01591 -0.67041 D43 1.36982 0.00010 0.00000 -0.01716 -0.01715 1.35267 D44 -0.55268 0.00012 0.00000 0.01494 0.01494 -0.53774 D45 1.55260 0.00009 0.00000 0.01571 0.01571 1.56831 D46 -2.69779 0.00008 0.00000 0.01500 0.01500 -2.68279 D47 -2.69459 0.00009 0.00000 0.01708 0.01708 -2.67750 D48 -0.58930 0.00006 0.00000 0.01785 0.01785 -0.57145 D49 1.44349 0.00005 0.00000 0.01713 0.01714 1.46063 D50 1.55486 0.00004 0.00000 0.01812 0.01811 1.57298 D51 -2.62304 0.00001 0.00000 0.01889 0.01888 -2.60416 D52 -0.59024 0.00000 0.00000 0.01817 0.01817 -0.57207 D53 0.40236 0.00005 0.00000 -0.00800 -0.00800 0.39436 D54 -2.76728 -0.00013 0.00000 -0.00525 -0.00525 -2.77253 D55 -1.71595 0.00002 0.00000 -0.00855 -0.00855 -1.72450 D56 1.39759 -0.00016 0.00000 -0.00580 -0.00580 1.39180 D57 2.54094 0.00000 0.00000 -0.00747 -0.00747 2.53347 D58 -0.62870 -0.00017 0.00000 -0.00472 -0.00472 -0.63342 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.042650 0.001800 NO RMS Displacement 0.013355 0.001200 NO Predicted change in Energy=-1.259873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830475 -0.964667 6.526135 2 6 0 -0.459649 -1.587851 6.961054 3 6 0 -1.149251 -0.668015 7.666276 4 6 0 -0.342736 0.593368 7.693224 5 8 0 0.867901 0.358239 7.011700 6 1 0 -0.713848 -2.617508 6.707851 7 1 0 -2.105903 -0.749735 8.181783 8 8 0 -0.514937 1.710166 8.144952 9 8 0 1.792738 -1.345561 5.886461 10 6 0 -2.661940 1.725245 3.712595 11 6 0 -1.321165 1.338957 3.317017 12 6 0 -0.276489 2.142993 3.573985 13 6 0 -0.437582 3.453605 4.251347 14 6 0 -1.718923 3.573863 5.060743 15 6 0 -2.852408 2.785469 4.515238 16 1 0 -3.497506 1.124301 3.326322 17 1 0 -1.203292 0.379509 2.793062 18 1 0 0.746229 1.881914 3.263284 19 1 0 0.438045 3.637753 4.929473 20 1 0 -1.526549 3.220094 6.114002 21 1 0 -3.858103 3.104272 4.826015 22 1 0 -2.009268 4.656054 5.128711 23 1 0 -0.411753 4.255828 3.462078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497308 0.000000 3 C 2.303744 1.348698 0.000000 4 C 2.272882 2.303791 1.497424 0.000000 5 O 1.409700 2.356315 2.355965 1.409043 0.000000 6 H 2.269326 1.090378 2.215553 3.379113 3.383685 7 H 3.377822 2.214220 1.089775 2.269663 3.382338 8 O 3.403738 3.504509 2.507435 1.216943 2.241474 9 O 1.216640 2.507329 3.504584 3.403540 2.241522 10 C 5.229589 5.136067 4.862871 4.743971 5.021213 11 C 4.498297 4.752623 4.793072 4.545813 4.405054 12 C 4.426976 5.042319 5.040865 4.401575 4.038918 13 C 5.128719 5.723573 5.399626 4.476212 4.348003 14 C 5.407870 5.642716 5.010674 4.207993 4.564880 15 C 5.627686 5.552769 4.975574 4.604710 5.095534 16 H 5.773561 5.458537 5.249942 5.413344 5.764169 17 H 4.458570 4.668583 4.984820 4.979747 4.699702 18 H 4.330857 5.212189 5.429670 4.740313 4.048088 19 H 4.887290 5.678037 5.343148 4.185239 3.908408 20 H 4.820544 4.997210 4.203487 3.285582 3.837899 21 H 6.436570 6.174456 5.443814 5.184914 5.886683 22 H 6.450538 6.689181 5.960249 5.085221 5.504086 23 H 6.179413 6.811293 6.516396 5.596515 5.424807 6 7 8 9 10 6 H 0.000000 7 H 2.756604 0.000000 8 O 4.564383 2.929786 0.000000 9 O 2.928396 4.563212 4.445628 0.000000 10 C 5.623711 5.138906 4.925002 5.830926 0.000000 11 C 5.245970 5.352046 4.908845 4.848203 1.450303 12 C 5.716185 5.739899 4.597601 4.668968 2.425717 13 C 6.555086 5.991636 4.266817 5.538946 2.867970 14 C 6.485076 5.346415 3.799381 6.100353 2.474707 15 C 6.210729 5.147669 4.449143 6.365771 1.343350 16 H 5.760609 5.387399 5.697206 6.375046 1.099323 17 H 4.954517 5.579266 5.557626 4.639093 2.187281 18 H 5.851638 6.265131 5.044871 4.288687 3.441227 19 H 6.604375 6.024885 3.868213 5.252089 3.840363 20 H 5.923744 4.513416 2.725436 5.649305 3.048023 21 H 6.794587 5.402292 4.912803 7.270321 2.138277 22 H 7.554899 6.209117 4.473141 7.144845 3.319790 23 H 7.607171 7.085297 5.331074 6.489451 3.395579 11 12 13 14 15 11 C 0.000000 12 C 1.343077 0.000000 13 C 2.474961 1.484073 0.000000 14 C 2.862446 2.517629 1.520335 0.000000 15 C 2.423393 2.816752 2.519410 1.484564 0.000000 16 H 2.186921 3.387333 3.955309 3.488830 2.142231 17 H 1.099528 2.139785 3.487545 3.951221 3.387346 18 H 2.138178 1.100295 2.201792 3.488627 3.915863 19 H 3.313502 2.140610 1.122714 2.161902 3.424187 20 H 3.376979 3.028941 2.170221 1.127614 2.121991 21 H 3.439400 3.914026 3.486007 2.202659 1.099837 22 H 3.841725 3.425664 2.164682 1.122522 2.141569 23 H 3.058793 2.120116 1.125688 2.174741 3.037746 16 17 18 19 20 16 H 0.000000 17 H 2.470323 0.000000 18 H 4.311292 2.505785 0.000000 19 H 4.937215 4.227811 2.440109 0.000000 20 H 4.006018 4.382015 3.883663 2.331775 0.000000 21 H 2.509860 4.313381 5.013598 4.330380 2.666171 22 H 4.235178 4.938996 4.332255 2.658190 1.807151 23 H 4.398497 4.012476 2.648756 1.804833 3.057485 21 22 23 21 H 0.000000 22 H 2.432661 0.000000 23 H 3.881204 2.343054 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484592 -0.828279 0.125970 2 6 0 -2.645420 -0.223310 -1.234206 3 6 0 -2.138843 1.026069 -1.196560 4 6 0 -1.608251 1.268101 0.182631 5 8 0 -1.866303 0.123217 0.962409 6 1 0 -3.107915 -0.771728 -2.055339 7 1 0 -2.107402 1.795404 -1.967757 8 8 0 -1.027365 2.188419 0.727184 9 8 0 -2.766838 -1.901489 0.624738 10 6 0 2.478574 -0.472236 -1.483007 11 6 0 1.893320 -1.507677 -0.653117 12 6 0 1.872440 -1.379097 0.683628 13 6 0 2.450459 -0.198019 1.371685 14 6 0 2.582182 1.028020 0.482361 15 6 0 2.820587 0.711743 -0.948394 16 1 0 2.631217 -0.701333 -2.547304 17 1 0 1.486767 -2.394755 -1.159841 18 1 0 1.454658 -2.161412 1.334850 19 1 0 1.819324 0.066103 2.261851 20 1 0 1.635871 1.637587 0.548972 21 1 0 3.271490 1.512364 -1.552823 22 1 0 3.413851 1.674490 0.870252 23 1 0 3.463435 -0.489782 1.766561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1522591 0.4683911 0.4278906 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 429.0438424631 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000658 0.000286 0.001506 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.949093557080E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9980 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 -0.000108993 0.000229759 -0.000087658 2 6 0.000225700 -0.000005958 0.000042327 3 6 0.001166405 -0.000591776 0.001392409 4 6 -0.000111331 0.000006855 -0.000119011 5 8 -0.000336309 -0.000058004 -0.000524006 6 1 0.000228408 -0.000086532 0.000057412 7 1 -0.001197361 0.000790139 -0.001111796 8 8 0.000090533 -0.000013462 0.000124367 9 8 -0.000006132 -0.000008304 0.000036773 10 6 0.000530336 -0.000243816 0.000861623 11 6 -0.000324111 -0.000200846 -0.001047293 12 6 0.000019179 0.000193426 -0.000185058 13 6 -0.000039045 -0.000139464 0.000301533 14 6 -0.000236593 -0.000165054 0.000116190 15 6 0.000024786 0.000413761 -0.000453396 16 1 -0.000142236 0.000128063 0.000028337 17 1 0.000017838 0.000032031 -0.000118563 18 1 0.000048981 -0.000075645 0.000203331 19 1 0.000284896 -0.000072364 0.000237055 20 1 -0.000089012 0.000116395 0.000036138 21 1 0.000043519 -0.000230954 0.000354992 22 1 0.000083426 0.000032093 -0.000086485 23 1 -0.000172885 -0.000050342 -0.000059223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392409 RMS 0.000400331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001013246 RMS 0.000245904 Search for a saddle point. Step number 56 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19730 0.00088 0.00233 0.01356 0.01889 Eigenvalues --- 0.02031 0.02418 0.02850 0.03146 0.03465 Eigenvalues --- 0.03923 0.04186 0.04629 0.04755 0.05133 Eigenvalues --- 0.05693 0.06349 0.06851 0.07878 0.07905 Eigenvalues --- 0.08605 0.09021 0.10010 0.11183 0.12063 Eigenvalues --- 0.12568 0.13241 0.14404 0.15037 0.15748 Eigenvalues --- 0.17939 0.18501 0.21021 0.22813 0.24628 Eigenvalues --- 0.25685 0.29288 0.31476 0.31854 0.32433 Eigenvalues --- 0.32734 0.33037 0.35679 0.36155 0.36335 Eigenvalues --- 0.36612 0.37539 0.38369 0.39287 0.41185 Eigenvalues --- 0.41766 0.43554 0.45969 0.49189 0.57297 Eigenvalues --- 0.66860 0.74057 0.77908 0.85053 1.18556 Eigenvalues --- 1.20108 2.20408 8.74620 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 A15 1 0.53021 0.48914 0.43948 -0.19159 -0.18096 D15 A16 A14 D22 D23 1 -0.16898 0.16757 0.14430 -0.13537 -0.10959 RFO step: Lambda0=7.069487639D-07 Lambda=-3.15147508D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01704247 RMS(Int)= 0.00005406 Iteration 2 RMS(Cart)= 0.00007280 RMS(Int)= 0.00001060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82950 -0.00009 0.00000 0.00002 0.00002 2.82953 R2 2.66395 -0.00026 0.00000 0.00002 0.00002 2.66397 R3 2.29912 -0.00002 0.00000 0.00000 0.00000 2.29912 R4 2.54867 0.00026 0.00000 0.00008 0.00008 2.54875 R5 2.06052 0.00002 0.00000 -0.00001 -0.00001 2.06051 R6 2.82972 -0.00004 0.00000 -0.00011 -0.00011 2.82961 R7 2.05938 0.00053 0.00000 -0.00048 -0.00048 2.05890 R8 2.66271 -0.00009 0.00000 0.00003 0.00003 2.66274 R9 2.29969 0.00002 0.00000 0.00004 0.00004 2.29973 R10 9.71112 -0.00030 0.00000 -0.11211 -0.11211 9.59901 R11 2.74067 0.00003 0.00000 -0.00035 -0.00034 2.74034 R12 2.53856 0.00004 0.00000 -0.00019 -0.00018 2.53838 R13 2.07742 0.00003 0.00000 -0.00004 -0.00004 2.07738 R14 2.53805 0.00016 0.00000 -0.00009 -0.00009 2.53796 R15 2.07781 0.00003 0.00000 0.00006 0.00006 2.07787 R16 2.80449 0.00010 0.00000 -0.00029 -0.00030 2.80419 R17 2.07926 0.00001 0.00000 0.00022 0.00022 2.07948 R18 2.87302 0.00002 0.00000 0.00003 0.00002 2.87303 R19 2.12162 0.00035 0.00000 0.00048 0.00048 2.12210 R20 2.12724 0.00000 0.00000 -0.00021 -0.00021 2.12704 R21 2.80542 -0.00018 0.00000 -0.00052 -0.00051 2.80490 R22 2.13088 -0.00002 0.00000 0.00025 0.00025 2.13113 R23 2.12126 0.00000 0.00000 0.00017 0.00017 2.12143 R24 2.07839 -0.00001 0.00000 0.00016 0.00016 2.07855 A1 1.88957 0.00003 0.00000 0.00003 0.00003 1.88960 A2 2.35166 -0.00002 0.00000 0.00003 0.00003 2.35170 A3 2.04193 -0.00001 0.00000 -0.00007 -0.00007 2.04186 A4 1.88450 0.00000 0.00000 -0.00010 -0.00010 1.88440 A5 2.12521 -0.00018 0.00000 0.00006 0.00006 2.12527 A6 2.27347 0.00018 0.00000 0.00004 0.00004 2.27351 A7 1.88444 -0.00013 0.00000 0.00006 0.00006 1.88450 A8 2.27189 0.00047 0.00000 -0.00039 -0.00039 2.27150 A9 2.12641 -0.00033 0.00000 0.00025 0.00025 2.12666 A10 1.88966 0.00003 0.00000 -0.00002 -0.00002 1.88964 A11 2.35113 0.00002 0.00000 0.00005 0.00005 2.35118 A12 2.04233 -0.00006 0.00000 -0.00003 -0.00003 2.04230 A13 1.87589 0.00008 0.00000 -0.00005 -0.00005 1.87585 A14 1.21053 0.00033 0.00000 0.00709 0.00709 1.21762 A15 1.57970 0.00067 0.00000 0.00700 0.00700 1.58670 A16 1.44630 -0.00086 0.00000 0.00196 0.00197 1.44827 A17 1.69567 0.00031 0.00000 -0.00709 -0.00709 1.68858 A18 2.09932 0.00032 0.00000 0.00007 0.00006 2.09938 A19 2.05018 -0.00018 0.00000 0.00017 0.00017 2.05036 A20 2.13366 -0.00014 0.00000 -0.00025 -0.00025 2.13342 A21 2.10301 -0.00029 0.00000 0.00042 0.00040 2.10341 A22 2.05048 0.00018 0.00000 -0.00017 -0.00016 2.05032 A23 2.12960 0.00012 0.00000 -0.00031 -0.00030 2.12930 A24 2.13126 0.00000 0.00000 0.00206 0.00202 2.13327 A25 2.12575 0.00003 0.00000 -0.00073 -0.00071 2.12504 A26 2.02564 -0.00002 0.00000 -0.00128 -0.00126 2.02439 A27 1.98704 0.00020 0.00000 0.00250 0.00243 1.98947 A28 1.91333 -0.00007 0.00000 -0.00274 -0.00272 1.91061 A29 1.88268 -0.00010 0.00000 0.00098 0.00100 1.88367 A30 1.89946 0.00001 0.00000 -0.00144 -0.00142 1.89804 A31 1.91372 -0.00015 0.00000 0.00105 0.00106 1.91478 A32 1.86368 0.00012 0.00000 -0.00050 -0.00051 1.86317 A33 1.98872 -0.00009 0.00000 0.00263 0.00258 1.99130 A34 1.90570 0.00008 0.00000 -0.00093 -0.00092 1.90477 A35 1.90338 -0.00005 0.00000 0.00021 0.00023 1.90361 A36 1.88270 -0.00002 0.00000 -0.00050 -0.00048 1.88221 A37 1.91425 0.00011 0.00000 -0.00110 -0.00109 1.91317 A38 1.86505 -0.00003 0.00000 -0.00051 -0.00051 1.86454 A39 2.12990 -0.00006 0.00000 0.00120 0.00118 2.13108 A40 2.12616 0.00007 0.00000 -0.00083 -0.00082 2.12534 A41 2.02684 -0.00002 0.00000 -0.00033 -0.00032 2.02652 D1 0.00368 0.00004 0.00000 0.00067 0.00067 0.00435 D2 -3.13494 -0.00010 0.00000 -0.00049 -0.00049 -3.13543 D3 3.13788 0.00008 0.00000 0.00065 0.00065 3.13853 D4 -0.00074 -0.00006 0.00000 -0.00051 -0.00051 -0.00125 D5 -0.02478 0.00010 0.00000 -0.00167 -0.00167 -0.02645 D6 3.12271 0.00008 0.00000 -0.00166 -0.00166 3.12105 D7 0.01779 -0.00016 0.00000 0.00057 0.00057 0.01835 D8 -3.09156 -0.00057 0.00000 0.00304 0.00304 -3.08853 D9 -3.12712 -0.00001 0.00000 0.00186 0.00186 -3.12526 D10 0.04672 -0.00042 0.00000 0.00433 0.00433 0.05105 D11 -0.03370 0.00023 0.00000 -0.00163 -0.00163 -0.03532 D12 3.09534 -0.00006 0.00000 -0.00290 -0.00290 3.09245 D13 3.07890 0.00062 0.00000 -0.00386 -0.00386 3.07503 D14 -0.07525 0.00033 0.00000 -0.00513 -0.00513 -0.08038 D15 -1.79136 -0.00055 0.00000 0.00537 0.00537 -1.78600 D16 1.38633 -0.00101 0.00000 0.00814 0.00814 1.39447 D17 0.03535 -0.00020 0.00000 0.00201 0.00201 0.03736 D18 -3.09623 0.00003 0.00000 0.00302 0.00302 -3.09321 D19 0.19811 0.00049 0.00000 0.00299 0.00300 0.20112 D20 -1.90450 0.00021 0.00000 0.00402 0.00402 -1.90048 D21 2.25366 0.00043 0.00000 0.00364 0.00363 2.25730 D22 -1.60939 0.00081 0.00000 -0.00262 -0.00262 -1.61201 D23 1.54651 0.00061 0.00000 0.00135 0.00135 1.54786 D24 -0.17765 0.00019 0.00000 0.00377 0.00377 -0.17388 D25 2.97826 -0.00002 0.00000 0.00774 0.00774 2.98600 D26 2.95748 0.00013 0.00000 0.00169 0.00169 2.95917 D27 -0.16980 -0.00007 0.00000 0.00566 0.00566 -0.16414 D28 1.47490 -0.00001 0.00000 0.00536 0.00536 1.48026 D29 -1.63997 0.00021 0.00000 0.00367 0.00367 -1.63630 D30 -0.03317 -0.00023 0.00000 -0.00397 -0.00398 -0.03715 D31 3.13515 -0.00001 0.00000 -0.00567 -0.00567 3.12948 D32 3.11520 -0.00017 0.00000 -0.00180 -0.00180 3.11341 D33 0.00034 0.00005 0.00000 -0.00349 -0.00349 -0.00315 D34 -0.01178 0.00004 0.00000 0.00929 0.00929 -0.00249 D35 -3.11692 -0.00017 0.00000 0.00753 0.00752 -3.10940 D36 3.11484 0.00025 0.00000 0.00514 0.00514 3.11998 D37 0.00970 0.00004 0.00000 0.00337 0.00337 0.01307 D38 0.37353 -0.00018 0.00000 -0.02048 -0.02048 0.35305 D39 2.50567 -0.00008 0.00000 -0.02265 -0.02266 2.48301 D40 -1.75444 -0.00004 0.00000 -0.02416 -0.02416 -1.77860 D41 -2.80254 0.00002 0.00000 -0.01880 -0.01880 -2.82135 D42 -0.67041 0.00011 0.00000 -0.02098 -0.02098 -0.69139 D43 1.35267 0.00015 0.00000 -0.02248 -0.02248 1.33019 D44 -0.53774 0.00011 0.00000 0.01894 0.01895 -0.51880 D45 1.56831 0.00008 0.00000 0.01939 0.01938 1.58769 D46 -2.68279 0.00007 0.00000 0.01837 0.01838 -2.66441 D47 -2.67750 0.00007 0.00000 0.02184 0.02185 -2.65566 D48 -0.57145 0.00004 0.00000 0.02228 0.02228 -0.54917 D49 1.46063 0.00002 0.00000 0.02127 0.02128 1.48191 D50 1.57298 0.00001 0.00000 0.02267 0.02267 1.59565 D51 -2.60416 -0.00002 0.00000 0.02311 0.02311 -2.58105 D52 -0.57207 -0.00004 0.00000 0.02210 0.02210 -0.54997 D53 0.39436 0.00005 0.00000 -0.00768 -0.00768 0.38668 D54 -2.77253 -0.00015 0.00000 -0.00609 -0.00609 -2.77862 D55 -1.72450 0.00003 0.00000 -0.00784 -0.00784 -1.73234 D56 1.39180 -0.00018 0.00000 -0.00625 -0.00624 1.38555 D57 2.53347 0.00001 0.00000 -0.00637 -0.00638 2.52709 D58 -0.63342 -0.00020 0.00000 -0.00478 -0.00479 -0.63821 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.060193 0.001800 NO RMS Displacement 0.017034 0.001200 NO Predicted change in Energy=-1.571338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832634 -0.953432 6.521987 2 6 0 -0.465458 -1.570821 6.941220 3 6 0 -1.156999 -0.649541 7.642729 4 6 0 -0.343989 0.607268 7.682024 5 8 0 0.872981 0.367162 7.013608 6 1 0 -0.723392 -2.597709 6.680672 7 1 0 -2.118007 -0.728695 8.149930 8 8 0 -0.515577 1.724213 8.133676 9 8 0 1.799062 -1.337252 5.890394 10 6 0 -2.660905 1.711379 3.728005 11 6 0 -1.321332 1.328485 3.325771 12 6 0 -0.277338 2.135536 3.575726 13 6 0 -0.433500 3.441849 4.262139 14 6 0 -1.717889 3.568162 5.065777 15 6 0 -2.850501 2.774677 4.526617 16 1 0 -3.496784 1.106599 3.348514 17 1 0 -1.204168 0.370387 2.799124 18 1 0 0.743055 1.879224 3.253225 19 1 0 0.439505 3.611046 4.947916 20 1 0 -1.527744 3.224767 6.123007 21 1 0 -3.856247 3.093471 4.837542 22 1 0 -2.009674 4.650671 5.123142 23 1 0 -0.393647 4.250849 3.480563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497320 0.000000 3 C 2.303703 1.348740 0.000000 4 C 2.272864 2.303827 1.497364 0.000000 5 O 1.409712 2.356361 2.355907 1.409060 0.000000 6 H 2.269371 1.090373 2.215610 3.379132 3.383742 7 H 3.377423 2.213837 1.089520 2.269553 3.382032 8 O 3.403675 3.504528 2.507421 1.216963 2.241481 9 O 1.216639 2.507357 3.504557 3.403493 2.241486 10 C 5.206953 5.090931 4.812560 4.713960 5.009038 11 C 4.479119 4.712746 4.751391 4.522421 4.397646 12 C 4.410694 5.009893 5.007092 4.381978 4.033536 13 C 5.101814 5.683781 5.356427 4.442800 4.327953 14 C 5.391709 5.612042 4.974363 4.183209 4.555552 15 C 5.607653 5.513809 4.929844 4.575680 5.083854 16 H 5.749653 5.409718 5.196046 5.382262 5.751045 17 H 4.445308 4.633674 4.950049 4.963741 4.698556 18 H 4.326288 5.192747 5.410416 4.734321 4.055082 19 H 4.844245 5.625297 5.288046 4.136652 3.870112 20 H 4.815383 4.979517 4.178189 3.268502 3.836999 21 H 6.418752 6.138284 5.400476 5.158316 5.876531 22 H 6.437504 6.663106 5.930229 5.066704 5.498365 23 H 6.151306 6.772972 6.474577 5.561512 5.400906 6 7 8 9 10 6 H 0.000000 7 H 2.756245 0.000000 8 O 4.564365 2.929983 0.000000 9 O 2.928492 4.562814 4.445497 0.000000 10 C 5.571395 5.079579 4.900259 5.819053 0.000000 11 C 5.198836 5.304639 4.890991 4.839453 1.450123 12 C 5.678316 5.702213 4.582669 4.661479 2.425797 13 C 6.512266 5.945244 4.236250 5.520449 2.870742 14 C 6.450959 5.304250 3.775937 6.091964 2.475188 15 C 6.166609 5.092991 4.423371 6.355020 1.343254 16 H 5.702357 5.321929 5.671579 6.362353 1.099302 17 H 4.909903 5.538430 5.546571 4.635878 2.187044 18 H 5.825873 6.242166 5.042518 4.291332 3.441008 19 H 6.550069 5.968844 3.823792 5.217500 3.835291 20 H 5.904168 4.481817 2.705352 5.650996 3.051300 21 H 6.752883 5.348116 4.888705 7.261013 2.137778 22 H 7.524589 6.173391 4.456433 7.137953 3.318124 23 H 7.566517 7.040757 5.296246 6.468550 3.413297 11 12 13 14 15 11 C 0.000000 12 C 1.343031 0.000000 13 C 2.476154 1.483915 0.000000 14 C 2.863744 2.519495 1.520343 0.000000 15 C 2.423193 2.816712 2.521301 1.484291 0.000000 16 H 2.186857 3.387502 3.958763 3.488946 2.141983 17 H 1.099561 2.139597 3.488297 3.953149 3.387514 18 H 2.137819 1.100411 2.200906 3.492006 3.916250 19 H 3.307867 2.138667 1.122967 2.161036 3.420693 20 H 3.385709 3.039504 2.169637 1.127746 2.121492 21 H 3.438957 3.913874 3.488216 2.202270 1.099922 22 H 3.839438 3.423652 2.164925 1.122612 2.140604 23 H 3.069979 2.120645 1.125580 2.175450 3.051138 16 17 18 19 20 16 H 0.000000 17 H 2.469803 0.000000 18 H 4.310715 2.504890 0.000000 19 H 4.932008 4.221473 2.441992 0.000000 20 H 4.007688 4.393220 3.899060 2.323815 0.000000 21 H 2.508800 4.313219 5.013785 4.328227 2.663003 22 H 4.233349 4.936672 4.330708 2.666459 1.806984 23 H 4.419638 4.022349 2.639769 1.804610 3.053118 21 22 23 21 H 0.000000 22 H 2.432338 0.000000 23 H 3.894934 2.338689 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.480113 -0.819580 0.126228 2 6 0 -2.617959 -0.224963 -1.241031 3 6 0 -2.103548 1.021348 -1.206526 4 6 0 -1.589887 1.271059 0.177632 5 8 0 -1.867950 0.135090 0.963575 6 1 0 -3.071686 -0.777512 -2.064278 7 1 0 -2.058634 1.784513 -1.982810 8 8 0 -1.007991 2.190895 0.721964 9 8 0 -2.775931 -1.886890 0.629767 10 6 0 2.460991 -0.478859 -1.480559 11 6 0 1.876467 -1.513345 -0.649278 12 6 0 1.858066 -1.384770 0.687458 13 6 0 2.427208 -0.200112 1.376418 14 6 0 2.574632 1.022120 0.484308 15 6 0 2.809140 0.703362 -0.946258 16 1 0 2.609908 -0.707698 -2.545416 17 1 0 1.471589 -2.401911 -1.154806 18 1 0 1.446851 -2.170266 1.339228 19 1 0 1.780168 0.069330 2.253798 20 1 0 1.635849 1.643503 0.550488 21 1 0 3.264517 1.500887 -1.551579 22 1 0 3.414113 1.659311 0.870980 23 1 0 3.432316 -0.490481 1.791594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1522651 0.4726026 0.4318979 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 429.5752746852 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001492 0.001042 0.001833 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.949320162931E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9980 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 -0.000106977 0.000211162 -0.000089918 2 6 0.000205041 0.000083737 -0.000031531 3 6 0.001358913 -0.000737033 0.001467900 4 6 -0.000108343 0.000039037 -0.000149481 5 8 -0.000363400 -0.000029458 -0.000565539 6 1 0.000252294 -0.000102356 0.000109022 7 1 -0.001396458 0.000847455 -0.001121329 8 8 0.000106206 -0.000040969 0.000169106 9 8 0.000004056 -0.000017671 0.000043066 10 6 0.000592638 -0.000254596 0.000915221 11 6 -0.000322698 -0.000127947 -0.001246934 12 6 -0.000009486 0.000125538 -0.000089939 13 6 0.000031957 -0.000184318 0.000290953 14 6 -0.000248756 -0.000123695 0.000169549 15 6 -0.000075241 0.000453708 -0.000509671 16 1 -0.000146417 0.000116509 -0.000012274 17 1 0.000024961 0.000040870 -0.000137923 18 1 0.000061326 -0.000127056 0.000300866 19 1 0.000328530 0.000022558 0.000188213 20 1 -0.000121461 0.000096254 0.000034005 21 1 0.000068563 -0.000252686 0.000453222 22 1 0.000126428 0.000043111 -0.000088141 23 1 -0.000261675 -0.000082155 -0.000098444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467900 RMS 0.000443516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001022180 RMS 0.000257500 Search for a saddle point. Step number 57 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19731 0.00076 0.00211 0.01356 0.01888 Eigenvalues --- 0.02026 0.02415 0.02850 0.03144 0.03464 Eigenvalues --- 0.03920 0.04185 0.04629 0.04755 0.05128 Eigenvalues --- 0.05691 0.06344 0.06845 0.07880 0.07906 Eigenvalues --- 0.08605 0.09022 0.10011 0.11176 0.12066 Eigenvalues --- 0.12566 0.13234 0.14407 0.15031 0.15746 Eigenvalues --- 0.17938 0.18494 0.21076 0.22865 0.24631 Eigenvalues --- 0.25684 0.29290 0.31476 0.31861 0.32438 Eigenvalues --- 0.32737 0.33038 0.35686 0.36155 0.36341 Eigenvalues --- 0.36623 0.37540 0.38370 0.39323 0.41187 Eigenvalues --- 0.41768 0.43570 0.45985 0.49197 0.57285 Eigenvalues --- 0.66902 0.74094 0.77912 0.85044 1.18556 Eigenvalues --- 1.20108 2.20436 8.74669 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 A15 1 -0.53041 -0.48899 -0.44019 0.19046 0.18044 D15 A16 A14 D22 D23 1 0.16819 -0.16743 -0.14539 0.13563 0.10940 RFO step: Lambda0=8.073480892D-07 Lambda=-2.78599144D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01601351 RMS(Int)= 0.00004872 Iteration 2 RMS(Cart)= 0.00007346 RMS(Int)= 0.00001036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82953 -0.00010 0.00000 -0.00006 -0.00006 2.82947 R2 2.66397 -0.00026 0.00000 0.00002 0.00002 2.66399 R3 2.29912 -0.00001 0.00000 0.00000 0.00000 2.29912 R4 2.54875 0.00024 0.00000 -0.00007 -0.00007 2.54868 R5 2.06051 0.00001 0.00000 -0.00003 -0.00003 2.06048 R6 2.82961 -0.00002 0.00000 -0.00005 -0.00005 2.82956 R7 2.05890 0.00070 0.00000 -0.00026 -0.00026 2.05863 R8 2.66274 -0.00009 0.00000 0.00002 0.00002 2.66275 R9 2.29973 0.00001 0.00000 0.00003 0.00003 2.29976 R10 9.59901 -0.00027 0.00000 -0.10547 -0.10547 9.49355 R11 2.74034 0.00005 0.00000 -0.00043 -0.00042 2.73991 R12 2.53838 0.00011 0.00000 -0.00029 -0.00028 2.53810 R13 2.07738 0.00005 0.00000 0.00005 0.00005 2.07743 R14 2.53796 0.00011 0.00000 -0.00025 -0.00025 2.53771 R15 2.07787 0.00003 0.00000 0.00007 0.00007 2.07794 R16 2.80419 0.00010 0.00000 -0.00042 -0.00043 2.80377 R17 2.07948 0.00000 0.00000 0.00020 0.00020 2.07968 R18 2.87303 0.00007 0.00000 0.00027 0.00026 2.87329 R19 2.12210 0.00037 0.00000 0.00064 0.00064 2.12274 R20 2.12704 0.00000 0.00000 -0.00012 -0.00012 2.12691 R21 2.80490 -0.00015 0.00000 -0.00014 -0.00014 2.80477 R22 2.13113 -0.00002 0.00000 0.00017 0.00017 2.13131 R23 2.12143 0.00000 0.00000 0.00010 0.00010 2.12152 R24 2.07855 -0.00001 0.00000 0.00009 0.00009 2.07864 A1 1.88960 0.00002 0.00000 -0.00005 -0.00005 1.88955 A2 2.35170 -0.00002 0.00000 0.00011 0.00011 2.35181 A3 2.04186 0.00000 0.00000 -0.00006 -0.00006 2.04180 A4 1.88440 0.00002 0.00000 0.00004 0.00004 1.88443 A5 2.12527 -0.00019 0.00000 -0.00005 -0.00005 2.12522 A6 2.27351 0.00017 0.00000 0.00002 0.00002 2.27353 A7 1.88450 -0.00015 0.00000 0.00002 0.00002 1.88453 A8 2.27150 0.00053 0.00000 -0.00047 -0.00047 2.27103 A9 2.12666 -0.00036 0.00000 0.00044 0.00044 2.12711 A10 1.88964 0.00004 0.00000 -0.00005 -0.00005 1.88959 A11 2.35118 0.00001 0.00000 0.00006 0.00006 2.35124 A12 2.04230 -0.00006 0.00000 -0.00002 -0.00002 2.04228 A13 1.87585 0.00008 0.00000 0.00001 0.00001 1.87586 A14 1.21762 0.00039 0.00000 0.00832 0.00832 1.22594 A15 1.58670 0.00070 0.00000 0.00720 0.00720 1.59390 A16 1.44827 -0.00086 0.00000 0.00083 0.00083 1.44910 A17 1.68858 0.00030 0.00000 -0.00607 -0.00607 1.68251 A18 2.09938 0.00034 0.00000 0.00066 0.00064 2.10002 A19 2.05036 -0.00021 0.00000 -0.00071 -0.00070 2.04966 A20 2.13342 -0.00013 0.00000 0.00003 0.00003 2.13345 A21 2.10341 -0.00030 0.00000 0.00026 0.00024 2.10365 A22 2.05032 0.00019 0.00000 -0.00007 -0.00006 2.05026 A23 2.12930 0.00011 0.00000 -0.00026 -0.00025 2.12905 A24 2.13327 0.00001 0.00000 0.00189 0.00185 2.13512 A25 2.12504 0.00002 0.00000 -0.00082 -0.00080 2.12424 A26 2.02439 -0.00003 0.00000 -0.00100 -0.00098 2.02341 A27 1.98947 0.00021 0.00000 0.00257 0.00251 1.99199 A28 1.91061 -0.00006 0.00000 -0.00197 -0.00195 1.90865 A29 1.88367 -0.00011 0.00000 0.00040 0.00041 1.88408 A30 1.89804 0.00001 0.00000 -0.00131 -0.00129 1.89675 A31 1.91478 -0.00017 0.00000 0.00054 0.00055 1.91533 A32 1.86317 0.00011 0.00000 -0.00039 -0.00040 1.86277 A33 1.99130 -0.00011 0.00000 0.00245 0.00241 1.99371 A34 1.90477 0.00009 0.00000 -0.00085 -0.00084 1.90393 A35 1.90361 -0.00006 0.00000 0.00012 0.00014 1.90375 A36 1.88221 -0.00002 0.00000 -0.00079 -0.00077 1.88144 A37 1.91317 0.00013 0.00000 -0.00073 -0.00072 1.91245 A38 1.86454 -0.00003 0.00000 -0.00039 -0.00040 1.86415 A39 2.13108 -0.00009 0.00000 0.00073 0.00072 2.13180 A40 2.12534 0.00013 0.00000 0.00028 0.00029 2.12563 A41 2.02652 -0.00005 0.00000 -0.00098 -0.00098 2.02554 D1 0.00435 0.00003 0.00000 0.00090 0.00090 0.00525 D2 -3.13543 -0.00009 0.00000 -0.00054 -0.00054 -3.13597 D3 3.13853 0.00006 0.00000 0.00101 0.00101 3.13954 D4 -0.00125 -0.00006 0.00000 -0.00043 -0.00043 -0.00168 D5 -0.02645 0.00012 0.00000 -0.00100 -0.00100 -0.02745 D6 3.12105 0.00010 0.00000 -0.00108 -0.00108 3.11997 D7 0.01835 -0.00016 0.00000 -0.00043 -0.00043 0.01792 D8 -3.08853 -0.00060 0.00000 -0.00030 -0.00030 -3.08883 D9 -3.12526 -0.00003 0.00000 0.00117 0.00117 -3.12409 D10 0.05105 -0.00046 0.00000 0.00131 0.00131 0.05235 D11 -0.03532 0.00025 0.00000 -0.00018 -0.00018 -0.03550 D12 3.09245 -0.00004 0.00000 -0.00081 -0.00081 3.09164 D13 3.07503 0.00065 0.00000 -0.00032 -0.00032 3.07472 D14 -0.08038 0.00037 0.00000 -0.00094 -0.00095 -0.08133 D15 -1.78600 -0.00053 0.00000 0.00706 0.00706 -1.77894 D16 1.39447 -0.00102 0.00000 0.00721 0.00721 1.40169 D17 0.03736 -0.00022 0.00000 0.00074 0.00074 0.03810 D18 -3.09321 0.00001 0.00000 0.00124 0.00124 -3.09197 D19 0.20112 0.00052 0.00000 0.00225 0.00226 0.20337 D20 -1.90048 0.00022 0.00000 0.00259 0.00259 -1.89790 D21 2.25730 0.00043 0.00000 0.00207 0.00206 2.25936 D22 -1.61201 0.00084 0.00000 -0.00021 -0.00021 -1.61222 D23 1.54786 0.00060 0.00000 0.00361 0.00361 1.55147 D24 -0.17388 0.00022 0.00000 0.00495 0.00495 -0.16893 D25 2.98600 -0.00001 0.00000 0.00876 0.00877 2.99477 D26 2.95917 0.00015 0.00000 0.00292 0.00292 2.96209 D27 -0.16414 -0.00009 0.00000 0.00673 0.00673 -0.15740 D28 1.48026 0.00002 0.00000 0.00430 0.00430 1.48456 D29 -1.63630 0.00025 0.00000 0.00257 0.00257 -1.63373 D30 -0.03715 -0.00022 0.00000 -0.00451 -0.00451 -0.04165 D31 3.12948 0.00000 0.00000 -0.00623 -0.00624 3.12325 D32 3.11341 -0.00015 0.00000 -0.00238 -0.00237 3.11104 D33 -0.00315 0.00008 0.00000 -0.00410 -0.00410 -0.00725 D34 -0.00249 -0.00003 0.00000 0.00810 0.00810 0.00562 D35 -3.10940 -0.00021 0.00000 0.00569 0.00569 -3.10371 D36 3.11998 0.00021 0.00000 0.00411 0.00411 3.12409 D37 0.01307 0.00003 0.00000 0.00170 0.00170 0.01477 D38 0.35305 -0.00012 0.00000 -0.01991 -0.01991 0.33314 D39 2.48301 -0.00001 0.00000 -0.02129 -0.02130 2.46171 D40 -1.77860 0.00004 0.00000 -0.02258 -0.02258 -1.80118 D41 -2.82135 0.00005 0.00000 -0.01763 -0.01763 -2.83898 D42 -0.69139 0.00017 0.00000 -0.01901 -0.01902 -0.71041 D43 1.33019 0.00021 0.00000 -0.02031 -0.02030 1.30989 D44 -0.51880 0.00010 0.00000 0.01898 0.01898 -0.49982 D45 1.58769 0.00007 0.00000 0.01899 0.01899 1.60668 D46 -2.66441 0.00006 0.00000 0.01812 0.01812 -2.64630 D47 -2.65566 0.00003 0.00000 0.02074 0.02074 -2.63491 D48 -0.54917 0.00000 0.00000 0.02075 0.02075 -0.52842 D49 1.48191 -0.00002 0.00000 0.01987 0.01988 1.50179 D50 1.59565 -0.00002 0.00000 0.02166 0.02165 1.61730 D51 -2.58105 -0.00006 0.00000 0.02167 0.02166 -2.55939 D52 -0.54997 -0.00007 0.00000 0.02079 0.02079 -0.52918 D53 0.38668 0.00003 0.00000 -0.00781 -0.00781 0.37887 D54 -2.77862 -0.00018 0.00000 -0.00616 -0.00616 -2.78478 D55 -1.73234 0.00000 0.00000 -0.00775 -0.00774 -1.74008 D56 1.38555 -0.00021 0.00000 -0.00610 -0.00609 1.37946 D57 2.52709 -0.00002 0.00000 -0.00646 -0.00647 2.52062 D58 -0.63821 -0.00023 0.00000 -0.00481 -0.00481 -0.64302 Item Value Threshold Converged? Maximum Force 0.001022 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.056630 0.001800 NO RMS Displacement 0.016005 0.001200 NO Predicted change in Energy=-1.376913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834192 -0.943402 6.517523 2 6 0 -0.471036 -1.554294 6.923810 3 6 0 -1.163290 -0.630905 7.621764 4 6 0 -0.343169 0.620851 7.672061 5 8 0 0.878394 0.375227 7.014088 6 1 0 -0.733170 -2.578521 6.657111 7 1 0 -2.129145 -0.706232 8.119963 8 8 0 -0.512331 1.737738 8.124814 9 8 0 1.803516 -1.330786 5.892575 10 6 0 -2.659772 1.698468 3.741139 11 6 0 -1.321388 1.319286 3.332293 12 6 0 -0.278197 2.128660 3.577336 13 6 0 -0.429891 3.429992 4.273652 14 6 0 -1.717930 3.562090 5.070749 15 6 0 -2.849532 2.764069 4.536387 16 1 0 -3.495224 1.089507 3.367356 17 1 0 -1.204855 0.363407 2.801416 18 1 0 0.740116 1.876652 3.244665 19 1 0 0.439919 3.584675 4.967424 20 1 0 -1.531056 3.227924 6.131612 21 1 0 -3.855186 3.083313 4.847315 22 1 0 -2.010618 4.644886 5.118259 23 1 0 -0.376261 4.245689 3.499996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497289 0.000000 3 C 2.303679 1.348704 0.000000 4 C 2.272889 2.303798 1.497338 0.000000 5 O 1.409721 2.356302 2.355853 1.409069 0.000000 6 H 2.269299 1.090359 2.215574 3.379084 3.383666 7 H 3.377192 2.213440 1.089381 2.269686 3.381981 8 O 3.403678 3.504510 2.507444 1.216978 2.241487 9 O 1.216641 2.507387 3.504550 3.403486 2.241456 10 C 5.186094 5.049794 4.767042 4.688289 4.998178 11 C 4.462283 4.677559 4.714638 4.503145 4.391572 12 C 4.395415 4.979982 4.975540 4.363998 4.027840 13 C 5.075376 5.645187 5.314002 4.409986 4.307341 14 C 5.376425 5.582649 4.939283 4.160250 4.546819 15 C 5.589281 5.477709 4.887619 4.550570 5.073756 16 H 5.727138 5.365050 5.147594 5.355892 5.739110 17 H 4.435642 4.605454 4.922007 4.952976 4.699646 18 H 4.321244 5.174397 5.391641 4.727830 4.059797 19 H 4.802264 5.573714 5.233251 4.088097 3.831665 20 H 4.810747 4.961938 4.152875 3.252828 3.836938 21 H 6.402678 6.105055 5.360904 5.135871 5.868169 22 H 6.424940 6.637783 5.900804 5.049272 5.492773 23 H 6.123507 6.735821 6.433472 5.526904 5.376196 6 7 8 9 10 6 H 0.000000 7 H 2.755748 0.000000 8 O 4.564319 2.930375 0.000000 9 O 2.928504 4.562581 4.445433 0.000000 10 C 5.523343 5.023768 4.881563 5.807409 0.000000 11 C 5.156871 5.260892 4.878313 4.831454 1.449899 12 C 5.643542 5.665517 4.570251 4.654205 2.425655 13 C 6.471096 5.898298 4.207371 5.502184 2.872998 14 C 6.418209 5.261690 3.756201 6.084096 2.475483 15 C 6.125335 5.040234 4.403711 6.344915 1.343106 16 H 5.648527 5.261000 5.652545 6.349110 1.099330 17 H 4.872763 5.503216 5.541385 4.634205 2.186836 18 H 5.802062 6.218720 5.040216 4.293006 3.440564 19 H 6.497397 5.911893 3.779825 5.184309 3.830096 20 H 5.884520 4.448464 2.689110 5.653172 3.054112 21 H 6.714068 5.296234 4.871063 7.252430 2.137857 22 H 7.495169 6.136672 4.442494 7.131329 3.316511 23 H 7.527589 6.995586 5.262821 6.447708 3.429418 11 12 13 14 15 11 C 0.000000 12 C 1.342900 0.000000 13 C 2.477096 1.483689 0.000000 14 C 2.865248 2.521475 1.520480 0.000000 15 C 2.423317 2.816965 2.523321 1.484218 0.000000 16 H 2.186228 3.387211 3.961756 3.489125 2.141894 17 H 1.099597 2.139361 3.488838 3.955337 3.387959 18 H 2.137319 1.100518 2.200136 3.495322 3.916839 19 H 3.302702 2.137291 1.123305 2.160440 3.417554 20 H 3.394562 3.049978 2.169196 1.127839 2.120916 21 H 3.439072 3.913957 3.490261 2.201593 1.099969 22 H 3.837230 3.421567 2.165185 1.122662 2.140053 23 H 3.079809 2.120710 1.125514 2.175925 3.063719 16 17 18 19 20 16 H 0.000000 17 H 2.468461 0.000000 18 H 4.309612 2.503856 0.000000 19 H 4.926605 4.215856 2.444455 0.000000 20 H 4.008977 4.404778 3.913901 2.316754 0.000000 21 H 2.509007 4.313681 5.014112 4.325935 2.659306 22 H 4.232073 4.934377 4.328974 2.674309 1.806833 23 H 4.439258 4.030719 2.631317 1.804559 3.048738 21 22 23 21 H 0.000000 22 H 2.431944 0.000000 23 H 3.907596 2.334364 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475524 -0.811900 0.126600 2 6 0 -2.591838 -0.228768 -1.247556 3 6 0 -2.070225 1.014621 -1.217457 4 6 0 -1.573644 1.273922 0.171137 5 8 0 -1.869503 0.147001 0.963595 6 1 0 -3.037015 -0.786449 -2.071991 7 1 0 -2.010499 1.769965 -2.000170 8 8 0 -0.992790 2.194857 0.714758 9 8 0 -2.783665 -1.873113 0.635612 10 6 0 2.446054 -0.489010 -1.476330 11 6 0 1.862679 -1.520731 -0.641206 12 6 0 1.844781 -1.387740 0.694973 13 6 0 2.403688 -0.197085 1.381484 14 6 0 2.567029 1.018787 0.483244 15 6 0 2.799272 0.693380 -0.946118 16 1 0 2.591634 -0.721230 -2.540946 17 1 0 1.461374 -2.412979 -1.143164 18 1 0 1.438907 -2.174141 1.349173 19 1 0 1.740912 0.080097 2.245031 20 1 0 1.635407 1.651386 0.545835 21 1 0 3.259267 1.486626 -1.553651 22 1 0 3.413279 1.648210 0.868026 23 1 0 3.400769 -0.484294 1.817513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1520430 0.4765525 0.4355924 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 430.0647893660 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002406 0.001154 0.001575 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.949524353596E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9980 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 -0.000069439 0.000197743 -0.000049425 2 6 0.000201064 0.000075416 -0.000174980 3 6 0.001396256 -0.000773378 0.001513174 4 6 -0.000117364 0.000043320 -0.000166347 5 8 -0.000362948 0.000012503 -0.000581387 6 1 0.000263821 -0.000129183 0.000149389 7 1 -0.001470118 0.000895001 -0.001076553 8 8 0.000108315 -0.000058767 0.000191787 9 8 0.000002663 -0.000022147 0.000048382 10 6 0.000476889 -0.000365132 0.000861964 11 6 -0.000360905 -0.000084466 -0.001401705 12 6 0.000105656 0.000050097 0.000086102 13 6 0.000031838 -0.000104610 0.000319652 14 6 -0.000228688 -0.000191343 0.000149049 15 6 0.000041759 0.000636172 -0.000496944 16 1 -0.000192161 0.000156095 -0.000027291 17 1 0.000025305 0.000040302 -0.000135101 18 1 0.000083724 -0.000138210 0.000359644 19 1 0.000312456 0.000061541 0.000086745 20 1 -0.000135553 0.000093455 0.000043360 21 1 0.000057398 -0.000355510 0.000514162 22 1 0.000146019 0.000048606 -0.000097855 23 1 -0.000315988 -0.000087508 -0.000115824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513174 RMS 0.000462948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001008401 RMS 0.000262097 Search for a saddle point. Step number 58 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19713 0.00069 0.00199 0.01356 0.01887 Eigenvalues --- 0.02024 0.02414 0.02850 0.03139 0.03462 Eigenvalues --- 0.03918 0.04184 0.04629 0.04756 0.05124 Eigenvalues --- 0.05687 0.06341 0.06841 0.07883 0.07906 Eigenvalues --- 0.08604 0.09022 0.10006 0.11166 0.12068 Eigenvalues --- 0.12552 0.13225 0.14411 0.15002 0.15734 Eigenvalues --- 0.17935 0.18473 0.21130 0.22922 0.24631 Eigenvalues --- 0.25667 0.29291 0.31476 0.31868 0.32441 Eigenvalues --- 0.32740 0.33039 0.35693 0.36156 0.36345 Eigenvalues --- 0.36635 0.37540 0.38370 0.39358 0.41190 Eigenvalues --- 0.41771 0.43585 0.45995 0.49205 0.57250 Eigenvalues --- 0.66937 0.74128 0.77915 0.85025 1.18555 Eigenvalues --- 1.20108 2.20341 8.74689 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 A15 1 0.52984 0.48778 0.43989 -0.18759 -0.18099 A16 D15 A14 D22 R10 1 0.16628 -0.16514 0.14951 -0.13430 -0.10755 RFO step: Lambda0=9.007978985D-07 Lambda=-2.94679600D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01985688 RMS(Int)= 0.00009040 Iteration 2 RMS(Cart)= 0.00018051 RMS(Int)= 0.00000941 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82947 -0.00008 0.00000 0.00000 0.00000 2.82947 R2 2.66399 -0.00023 0.00000 -0.00007 -0.00007 2.66392 R3 2.29912 -0.00002 0.00000 0.00000 0.00000 2.29912 R4 2.54868 0.00031 0.00000 0.00007 0.00007 2.54875 R5 2.06048 0.00002 0.00000 -0.00002 -0.00002 2.06047 R6 2.82956 -0.00003 0.00000 -0.00015 -0.00015 2.82941 R7 2.05863 0.00079 0.00000 -0.00040 -0.00040 2.05824 R8 2.66275 -0.00009 0.00000 0.00004 0.00004 2.66280 R9 2.29976 0.00000 0.00000 0.00004 0.00004 2.29980 R10 9.49355 -0.00025 0.00000 -0.12451 -0.12451 9.36904 R11 2.73991 0.00012 0.00000 -0.00037 -0.00037 2.73955 R12 2.53810 0.00016 0.00000 -0.00018 -0.00017 2.53793 R13 2.07743 0.00007 0.00000 -0.00001 -0.00001 2.07743 R14 2.53771 0.00022 0.00000 0.00000 0.00000 2.53771 R15 2.07794 0.00003 0.00000 0.00006 0.00006 2.07800 R16 2.80377 0.00013 0.00000 -0.00022 -0.00022 2.80354 R17 2.07968 0.00000 0.00000 0.00017 0.00017 2.07985 R18 2.87329 0.00003 0.00000 0.00006 0.00005 2.87334 R19 2.12274 0.00030 0.00000 0.00045 0.00045 2.12319 R20 2.12691 0.00000 0.00000 -0.00011 -0.00011 2.12680 R21 2.80477 -0.00019 0.00000 -0.00048 -0.00048 2.80429 R22 2.13131 -0.00001 0.00000 0.00022 0.00022 2.13153 R23 2.12152 0.00000 0.00000 0.00007 0.00007 2.12160 R24 2.07864 -0.00001 0.00000 0.00011 0.00011 2.07875 A1 1.88955 0.00002 0.00000 0.00007 0.00007 1.88962 A2 2.35181 -0.00003 0.00000 0.00001 0.00001 2.35181 A3 2.04180 0.00000 0.00000 -0.00007 -0.00007 2.04173 A4 1.88443 0.00000 0.00000 -0.00010 -0.00010 1.88434 A5 2.12522 -0.00018 0.00000 -0.00019 -0.00019 2.12503 A6 2.27353 0.00018 0.00000 0.00029 0.00029 2.27381 A7 1.88453 -0.00016 0.00000 0.00007 0.00007 1.88460 A8 2.27103 0.00060 0.00000 0.00002 0.00002 2.27105 A9 2.12711 -0.00043 0.00000 -0.00003 -0.00003 2.12708 A10 1.88959 0.00006 0.00000 0.00002 0.00002 1.88961 A11 2.35124 -0.00001 0.00000 0.00002 0.00002 2.35126 A12 2.04228 -0.00006 0.00000 -0.00005 -0.00005 2.04223 A13 1.87586 0.00008 0.00000 -0.00004 -0.00004 1.87582 A14 1.22594 0.00046 0.00000 0.01630 0.01630 1.24224 A15 1.59390 0.00069 0.00000 0.00583 0.00583 1.59972 A16 1.44910 -0.00087 0.00000 -0.00194 -0.00194 1.44717 A17 1.68251 0.00030 0.00000 -0.00038 -0.00038 1.68213 A18 2.10002 0.00028 0.00000 0.00054 0.00053 2.10055 A19 2.04966 -0.00015 0.00000 -0.00003 -0.00003 2.04963 A20 2.13345 -0.00013 0.00000 -0.00054 -0.00054 2.13291 A21 2.10365 -0.00031 0.00000 0.00016 0.00014 2.10379 A22 2.05026 0.00019 0.00000 -0.00013 -0.00012 2.05015 A23 2.12905 0.00012 0.00000 -0.00012 -0.00011 2.12894 A24 2.13512 0.00000 0.00000 0.00170 0.00166 2.13678 A25 2.12424 0.00005 0.00000 -0.00046 -0.00044 2.12380 A26 2.02341 -0.00005 0.00000 -0.00118 -0.00116 2.02225 A27 1.99199 0.00019 0.00000 0.00230 0.00225 1.99423 A28 1.90865 -0.00006 0.00000 -0.00220 -0.00218 1.90647 A29 1.88408 -0.00010 0.00000 0.00029 0.00030 1.88438 A30 1.89675 0.00003 0.00000 -0.00086 -0.00085 1.89591 A31 1.91533 -0.00016 0.00000 0.00042 0.00043 1.91576 A32 1.86277 0.00010 0.00000 -0.00009 -0.00009 1.86268 A33 1.99371 -0.00009 0.00000 0.00201 0.00197 1.99567 A34 1.90393 0.00009 0.00000 -0.00106 -0.00105 1.90287 A35 1.90375 -0.00007 0.00000 0.00045 0.00046 1.90421 A36 1.88144 -0.00002 0.00000 -0.00065 -0.00064 1.88080 A37 1.91245 0.00011 0.00000 -0.00022 -0.00021 1.91224 A38 1.86415 -0.00002 0.00000 -0.00072 -0.00073 1.86342 A39 2.13180 -0.00003 0.00000 0.00066 0.00064 2.13243 A40 2.12563 0.00005 0.00000 -0.00071 -0.00070 2.12493 A41 2.02554 -0.00002 0.00000 0.00004 0.00005 2.02559 D1 0.00525 0.00001 0.00000 0.00074 0.00074 0.00599 D2 -3.13597 -0.00007 0.00000 -0.00139 -0.00139 -3.13735 D3 3.13954 0.00004 0.00000 0.00138 0.00138 3.14092 D4 -0.00168 -0.00004 0.00000 -0.00075 -0.00075 -0.00242 D5 -0.02745 0.00014 0.00000 -0.00010 -0.00010 -0.02754 D6 3.11997 0.00011 0.00000 -0.00061 -0.00061 3.11936 D7 0.01792 -0.00014 0.00000 -0.00103 -0.00103 0.01690 D8 -3.08883 -0.00057 0.00000 -0.00320 -0.00320 -3.09203 D9 -3.12409 -0.00006 0.00000 0.00134 0.00134 -3.12274 D10 0.05235 -0.00048 0.00000 -0.00083 -0.00083 0.05152 D11 -0.03550 0.00024 0.00000 0.00100 0.00100 -0.03450 D12 3.09164 -0.00002 0.00000 0.00057 0.00057 3.09221 D13 3.07472 0.00064 0.00000 0.00295 0.00295 3.07767 D14 -0.08133 0.00038 0.00000 0.00253 0.00253 -0.07880 D15 -1.77894 -0.00053 0.00000 0.01406 0.01406 -1.76487 D16 1.40169 -0.00101 0.00000 0.01163 0.01163 1.41331 D17 0.03810 -0.00022 0.00000 -0.00051 -0.00051 0.03759 D18 -3.09197 -0.00002 0.00000 -0.00017 -0.00017 -3.09214 D19 0.20337 0.00048 0.00000 -0.00049 -0.00050 0.20287 D20 -1.89790 0.00025 0.00000 -0.00037 -0.00037 -1.89826 D21 2.25936 0.00045 0.00000 0.00025 0.00025 2.25961 D22 -1.61222 0.00084 0.00000 0.00525 0.00525 -1.60697 D23 1.55147 0.00059 0.00000 0.00941 0.00941 1.56088 D24 -0.16893 0.00023 0.00000 0.00639 0.00640 -0.16253 D25 2.99477 -0.00002 0.00000 0.01055 0.01055 3.00532 D26 2.96209 0.00016 0.00000 0.00261 0.00261 2.96470 D27 -0.15740 -0.00010 0.00000 0.00677 0.00677 -0.15064 D28 1.48456 0.00006 0.00000 -0.00221 -0.00220 1.48236 D29 -1.63373 0.00029 0.00000 -0.00179 -0.00179 -1.63552 D30 -0.04165 -0.00019 0.00000 -0.00779 -0.00779 -0.04944 D31 3.12325 0.00004 0.00000 -0.00737 -0.00738 3.11587 D32 3.11104 -0.00012 0.00000 -0.00382 -0.00382 3.10722 D33 -0.00725 0.00012 0.00000 -0.00341 -0.00341 -0.01066 D34 0.00562 -0.00009 0.00000 0.00813 0.00813 0.01375 D35 -3.10371 -0.00023 0.00000 0.00576 0.00576 -3.09795 D36 3.12409 0.00017 0.00000 0.00378 0.00378 3.12787 D37 0.01477 0.00004 0.00000 0.00141 0.00141 0.01618 D38 0.33314 -0.00005 0.00000 -0.01957 -0.01958 0.31356 D39 2.46171 0.00007 0.00000 -0.02074 -0.02075 2.44096 D40 -1.80118 0.00011 0.00000 -0.02186 -0.02185 -1.82303 D41 -2.83898 0.00008 0.00000 -0.01732 -0.01733 -2.85631 D42 -0.71041 0.00020 0.00000 -0.01850 -0.01850 -0.72891 D43 1.30989 0.00024 0.00000 -0.01961 -0.01960 1.29028 D44 -0.49982 0.00007 0.00000 0.01706 0.01706 -0.48275 D45 1.60668 0.00005 0.00000 0.01679 0.01679 1.62347 D46 -2.64630 0.00004 0.00000 0.01559 0.01559 -2.63071 D47 -2.63491 0.00000 0.00000 0.01898 0.01898 -2.61593 D48 -0.52842 -0.00002 0.00000 0.01871 0.01871 -0.50972 D49 1.50179 -0.00003 0.00000 0.01750 0.01751 1.51930 D50 1.61730 -0.00005 0.00000 0.01934 0.01933 1.63664 D51 -2.55939 -0.00006 0.00000 0.01907 0.01906 -2.54033 D52 -0.52918 -0.00008 0.00000 0.01786 0.01786 -0.51132 D53 0.37887 0.00002 0.00000 -0.00430 -0.00431 0.37456 D54 -2.78478 -0.00019 0.00000 -0.00470 -0.00471 -2.78948 D55 -1.74008 -0.00002 0.00000 -0.00378 -0.00378 -1.74386 D56 1.37946 -0.00024 0.00000 -0.00418 -0.00418 1.37528 D57 2.52062 -0.00004 0.00000 -0.00245 -0.00246 2.51816 D58 -0.64302 -0.00026 0.00000 -0.00285 -0.00285 -0.64588 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.072727 0.001800 NO RMS Displacement 0.019802 0.001200 NO Predicted change in Energy=-1.459732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839497 -0.935976 6.515966 2 6 0 -0.477683 -1.532779 6.904214 3 6 0 -1.167159 -0.603732 7.597468 4 6 0 -0.332282 0.637388 7.663701 5 8 0 0.893899 0.379784 7.018986 6 1 0 -0.749366 -2.552139 6.628607 7 1 0 -2.140730 -0.668471 8.081477 8 8 0 -0.493072 1.754224 8.119676 9 8 0 1.811103 -1.332127 5.900120 10 6 0 -2.661188 1.685894 3.749424 11 6 0 -1.323433 1.309839 3.336339 12 6 0 -0.280726 2.119974 3.580914 13 6 0 -0.428460 3.414864 4.289727 14 6 0 -1.721633 3.551801 5.077693 15 6 0 -2.851871 2.753242 4.541952 16 1 0 -3.496432 1.075166 3.378077 17 1 0 -1.207473 0.357426 2.799078 18 1 0 0.736090 1.872380 3.240144 19 1 0 0.436720 3.552529 4.993192 20 1 0 -1.540938 3.222046 6.141129 21 1 0 -3.858309 3.073235 4.849753 22 1 0 -2.013355 4.635126 5.119678 23 1 0 -0.359113 4.238601 3.525990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497288 0.000000 3 C 2.303628 1.348743 0.000000 4 C 2.272848 2.303820 1.497259 0.000000 5 O 1.409686 2.356333 2.355824 1.409091 0.000000 6 H 2.269175 1.090351 2.215747 3.379121 3.383621 7 H 3.377001 2.213301 1.089172 2.269424 3.381819 8 O 3.403646 3.504565 2.507399 1.217000 2.241494 9 O 1.216642 2.507390 3.504510 3.403425 2.241375 10 C 5.175206 5.008018 4.720376 4.673834 5.003460 11 C 4.453311 4.639558 4.673692 4.490059 4.398120 12 C 4.382723 4.942238 4.933259 4.343946 4.028443 13 C 5.049125 5.596171 5.256989 4.371192 4.290594 14 C 5.363596 5.544055 4.891335 4.136609 4.546573 15 C 5.579719 5.439396 4.841870 4.535470 5.079351 16 H 5.717632 5.324271 5.103672 5.345097 5.745849 17 H 4.436016 4.577948 4.893873 4.950646 4.714222 18 H 4.316082 5.147209 5.360948 4.715345 4.066005 19 H 4.756864 5.508947 5.160347 4.027534 3.791987 20 H 4.805843 4.931650 4.110622 3.234120 3.844155 21 H 6.396829 6.071640 5.320931 5.126843 5.877392 22 H 6.412922 6.601963 5.856716 5.027919 5.492489 23 H 6.095315 6.688443 6.377935 5.485444 5.353646 6 7 8 9 10 6 H 0.000000 7 H 2.755890 0.000000 8 O 4.564399 2.930134 0.000000 9 O 2.928331 4.562427 4.445359 0.000000 10 C 5.468609 4.957882 4.878986 5.808212 0.000000 11 C 5.107197 5.205576 4.875171 4.835109 1.449705 12 C 5.597919 5.611605 4.558424 4.655263 2.425577 13 C 6.417045 5.829482 4.174974 5.490258 2.875124 14 C 6.372497 5.197023 3.740896 6.083532 2.475615 15 C 6.076325 4.974142 4.400237 6.346510 1.343016 16 H 5.591928 5.196169 5.653676 6.350251 1.099326 17 H 4.831224 5.461426 5.547088 4.645735 2.186612 18 H 5.767550 6.178230 5.033352 4.301162 3.440297 19 H 6.430269 5.830745 3.724690 5.154737 3.824699 20 H 5.848542 4.388715 2.677158 5.659926 3.055320 21 H 6.668934 5.233974 4.874116 7.256219 2.137414 22 H 7.451934 6.075905 4.428413 7.130475 3.315910 23 H 7.476140 6.928634 5.224177 6.432678 3.444675 11 12 13 14 15 11 C 0.000000 12 C 1.342898 0.000000 13 C 2.478116 1.483571 0.000000 14 C 2.866578 2.523230 1.520506 0.000000 15 C 2.423435 2.816986 2.524734 1.483965 0.000000 16 H 2.186032 3.387260 3.964560 3.488886 2.141495 17 H 1.099630 2.139323 3.489530 3.957332 3.388449 18 H 2.137135 1.100610 2.199332 3.498206 3.917153 19 H 3.297417 2.135760 1.123544 2.160007 3.414280 20 H 3.401573 3.058987 2.168519 1.127956 2.120305 21 H 3.438835 3.913791 3.492020 2.201446 1.100025 22 H 3.835861 3.419911 2.165583 1.122701 2.139712 23 H 3.089260 2.120788 1.125454 2.176221 3.074461 16 17 18 19 20 16 H 0.000000 17 H 2.467736 0.000000 18 H 4.309155 2.503411 0.000000 19 H 4.920935 4.210249 2.446569 0.000000 20 H 4.008429 4.414358 3.927108 2.310436 0.000000 21 H 2.507801 4.313678 5.014120 4.324069 2.657067 22 H 4.231549 4.932884 4.327224 2.681582 1.806470 23 H 4.457798 4.038766 2.623010 1.804640 3.044511 21 22 23 21 H 0.000000 22 H 2.432328 0.000000 23 H 3.918520 2.331006 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475032 -0.802052 0.127387 2 6 0 -2.554675 -0.244305 -1.259857 3 6 0 -2.023935 0.995478 -1.240860 4 6 0 -1.559091 1.277894 0.154112 5 8 0 -1.881916 0.168279 0.960385 6 1 0 -2.983252 -0.815097 -2.084105 7 1 0 -1.937564 1.734256 -2.036500 8 8 0 -0.984616 2.204997 0.694064 9 8 0 -2.802334 -1.851487 0.648712 10 6 0 2.441761 -0.517949 -1.462324 11 6 0 1.854327 -1.536222 -0.613981 12 6 0 1.828617 -1.381685 0.719748 13 6 0 2.373035 -0.176189 1.391589 14 6 0 2.557223 1.021430 0.473046 15 6 0 2.798177 0.670637 -0.948587 16 1 0 2.591237 -0.766492 -2.522701 17 1 0 1.460092 -2.438567 -1.103407 18 1 0 1.424205 -2.160308 1.384232 19 1 0 1.689713 0.118808 2.233253 20 1 0 1.631340 1.664174 0.516701 21 1 0 3.267503 1.450795 -1.565952 22 1 0 3.405932 1.649779 0.854267 23 1 0 3.359268 -0.453873 1.857294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1518700 0.4798153 0.4388177 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 430.4913693861 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007134 0.002637 0.001712 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.949731068155E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9980 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 -0.000033316 0.000136326 -0.000024556 2 6 0.000157573 0.000177033 -0.000279279 3 6 0.001434500 -0.000857110 0.001401855 4 6 -0.000088933 0.000081155 -0.000180359 5 8 -0.000364155 0.000067676 -0.000549877 6 1 0.000262183 -0.000149422 0.000212720 7 1 -0.001538068 0.000875637 -0.000953170 8 8 0.000096973 -0.000081133 0.000195546 9 8 0.000017044 -0.000032908 0.000049795 10 6 0.000408975 -0.000315990 0.000692753 11 6 -0.000311484 0.000013107 -0.001494098 12 6 0.000081337 -0.000076427 0.000258739 13 6 0.000056238 -0.000099813 0.000218960 14 6 -0.000175065 -0.000147394 0.000200510 15 6 0.000017440 0.000567047 -0.000385657 16 1 -0.000203998 0.000135810 -0.000073091 17 1 0.000043724 0.000038900 -0.000117083 18 1 0.000087125 -0.000173506 0.000395505 19 1 0.000318075 0.000141070 0.000035497 20 1 -0.000164505 0.000094482 0.000052296 21 1 0.000081435 -0.000366051 0.000607871 22 1 0.000164648 0.000053820 -0.000142379 23 1 -0.000347746 -0.000082309 -0.000122499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538068 RMS 0.000459284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993891 RMS 0.000262262 Search for a saddle point. Step number 59 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19635 0.00064 0.00211 0.01356 0.01884 Eigenvalues --- 0.02022 0.02412 0.02850 0.03127 0.03462 Eigenvalues --- 0.03916 0.04183 0.04629 0.04755 0.05122 Eigenvalues --- 0.05679 0.06341 0.06839 0.07884 0.07905 Eigenvalues --- 0.08600 0.09018 0.09986 0.11140 0.12071 Eigenvalues --- 0.12493 0.13193 0.14413 0.14906 0.15703 Eigenvalues --- 0.17924 0.18413 0.21177 0.22964 0.24615 Eigenvalues --- 0.25611 0.29290 0.31476 0.31874 0.32435 Eigenvalues --- 0.32743 0.33040 0.35699 0.36156 0.36348 Eigenvalues --- 0.36642 0.37539 0.38364 0.39386 0.41188 Eigenvalues --- 0.41771 0.43597 0.45982 0.49208 0.57150 Eigenvalues --- 0.66918 0.74154 0.77915 0.84967 1.18554 Eigenvalues --- 1.20108 2.19819 8.74597 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 A15 1 -0.52891 -0.48596 -0.43837 0.18431 0.18231 A16 D15 A14 D22 R10 1 -0.16460 0.16057 -0.15524 0.13195 0.12426 RFO step: Lambda0=1.070969773D-06 Lambda=-2.52770045D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01958497 RMS(Int)= 0.00009554 Iteration 2 RMS(Cart)= 0.00021431 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82947 -0.00006 0.00000 -0.00008 -0.00008 2.82938 R2 2.66392 -0.00018 0.00000 0.00002 0.00002 2.66394 R3 2.29912 0.00000 0.00000 0.00000 0.00000 2.29912 R4 2.54875 0.00027 0.00000 -0.00011 -0.00011 2.54864 R5 2.06047 0.00002 0.00000 -0.00002 -0.00002 2.06044 R6 2.82941 -0.00001 0.00000 -0.00006 -0.00006 2.82935 R7 2.05824 0.00092 0.00000 -0.00008 -0.00008 2.05816 R8 2.66280 -0.00010 0.00000 -0.00001 -0.00001 2.66279 R9 2.29980 -0.00001 0.00000 0.00003 0.00003 2.29983 R10 9.36904 -0.00022 0.00000 -0.10858 -0.10858 9.26046 R11 2.73955 0.00016 0.00000 -0.00034 -0.00033 2.73921 R12 2.53793 0.00025 0.00000 -0.00024 -0.00024 2.53769 R13 2.07743 0.00010 0.00000 0.00007 0.00007 2.07749 R14 2.53771 0.00017 0.00000 -0.00019 -0.00019 2.53752 R15 2.07800 0.00003 0.00000 0.00006 0.00006 2.07806 R16 2.80354 0.00014 0.00000 -0.00030 -0.00030 2.80324 R17 2.07985 0.00000 0.00000 0.00012 0.00012 2.07997 R18 2.87334 0.00006 0.00000 0.00028 0.00028 2.87362 R19 2.12319 0.00028 0.00000 0.00051 0.00051 2.12371 R20 2.12680 0.00000 0.00000 -0.00002 -0.00002 2.12678 R21 2.80429 -0.00014 0.00000 0.00015 0.00015 2.80444 R22 2.13153 0.00000 0.00000 0.00007 0.00007 2.13160 R23 2.12160 0.00000 0.00000 -0.00003 -0.00003 2.12157 R24 2.07875 -0.00001 0.00000 -0.00001 -0.00001 2.07874 A1 1.88962 0.00000 0.00000 -0.00004 -0.00004 1.88958 A2 2.35181 -0.00002 0.00000 0.00013 0.00013 2.35194 A3 2.04173 0.00001 0.00000 -0.00008 -0.00008 2.04165 A4 1.88434 0.00003 0.00000 0.00007 0.00007 1.88441 A5 2.12503 -0.00017 0.00000 -0.00017 -0.00017 2.12486 A6 2.27381 0.00014 0.00000 0.00009 0.00009 2.27391 A7 1.88460 -0.00016 0.00000 0.00001 0.00001 1.88461 A8 2.27105 0.00064 0.00000 -0.00020 -0.00020 2.27085 A9 2.12708 -0.00046 0.00000 0.00029 0.00029 2.12737 A10 1.88961 0.00007 0.00000 0.00001 0.00001 1.88963 A11 2.35126 -0.00003 0.00000 -0.00003 -0.00003 2.35123 A12 2.04223 -0.00004 0.00000 0.00002 0.00002 2.04225 A13 1.87582 0.00007 0.00000 0.00001 0.00001 1.87583 A14 1.24224 0.00049 0.00000 0.01865 0.01865 1.26088 A15 1.59972 0.00068 0.00000 0.00329 0.00330 1.60302 A16 1.44717 -0.00086 0.00000 -0.00556 -0.00556 1.44161 A17 1.68213 0.00028 0.00000 0.00493 0.00493 1.68706 A18 2.10055 0.00022 0.00000 0.00092 0.00091 2.10147 A19 2.04963 -0.00014 0.00000 -0.00100 -0.00100 2.04863 A20 2.13291 -0.00008 0.00000 0.00004 0.00005 2.13296 A21 2.10379 -0.00027 0.00000 0.00000 -0.00001 2.10378 A22 2.05015 0.00020 0.00000 0.00003 0.00003 2.05018 A23 2.12894 0.00008 0.00000 -0.00010 -0.00010 2.12884 A24 2.13678 0.00004 0.00000 0.00104 0.00103 2.13780 A25 2.12380 0.00002 0.00000 -0.00049 -0.00048 2.12332 A26 2.02225 -0.00005 0.00000 -0.00051 -0.00050 2.02175 A27 1.99423 0.00015 0.00000 0.00162 0.00160 1.99583 A28 1.90647 -0.00003 0.00000 -0.00078 -0.00077 1.90570 A29 1.88438 -0.00008 0.00000 -0.00025 -0.00024 1.88415 A30 1.89591 0.00002 0.00000 -0.00065 -0.00064 1.89526 A31 1.91576 -0.00014 0.00000 -0.00002 -0.00002 1.91574 A32 1.86268 0.00008 0.00000 -0.00002 -0.00002 1.86266 A33 1.99567 -0.00008 0.00000 0.00128 0.00126 1.99693 A34 1.90287 0.00009 0.00000 -0.00075 -0.00074 1.90213 A35 1.90421 -0.00008 0.00000 0.00026 0.00026 1.90448 A36 1.88080 -0.00001 0.00000 -0.00066 -0.00065 1.88015 A37 1.91224 0.00009 0.00000 0.00017 0.00018 1.91242 A38 1.86342 -0.00001 0.00000 -0.00044 -0.00044 1.86297 A39 2.13243 -0.00003 0.00000 -0.00013 -0.00014 2.13230 A40 2.12493 0.00010 0.00000 0.00087 0.00088 2.12581 A41 2.02559 -0.00007 0.00000 -0.00074 -0.00073 2.02486 D1 0.00599 -0.00002 0.00000 0.00071 0.00071 0.00670 D2 -3.13735 -0.00004 0.00000 -0.00105 -0.00105 -3.13840 D3 3.14092 0.00001 0.00000 0.00133 0.00133 -3.14093 D4 -0.00242 -0.00001 0.00000 -0.00042 -0.00042 -0.00285 D5 -0.02754 0.00015 0.00000 0.00050 0.00050 -0.02705 D6 3.11936 0.00013 0.00000 0.00000 0.00000 3.11936 D7 0.01690 -0.00011 0.00000 -0.00154 -0.00154 0.01535 D8 -3.09203 -0.00051 0.00000 -0.00505 -0.00505 -3.09707 D9 -3.12274 -0.00009 0.00000 0.00041 0.00041 -3.12233 D10 0.05152 -0.00048 0.00000 -0.00309 -0.00309 0.04843 D11 -0.03450 0.00021 0.00000 0.00190 0.00190 -0.03261 D12 3.09221 -0.00001 0.00000 0.00192 0.00192 3.09413 D13 3.07767 0.00059 0.00000 0.00504 0.00504 3.08271 D14 -0.07880 0.00037 0.00000 0.00506 0.00506 -0.07374 D15 -1.76487 -0.00054 0.00000 0.01624 0.01624 -1.74863 D16 1.41331 -0.00099 0.00000 0.01232 0.01232 1.42563 D17 0.03759 -0.00022 0.00000 -0.00141 -0.00141 0.03617 D18 -3.09214 -0.00004 0.00000 -0.00143 -0.00143 -3.09357 D19 0.20287 0.00047 0.00000 -0.00279 -0.00280 0.20007 D20 -1.89826 0.00029 0.00000 -0.00351 -0.00351 -1.90178 D21 2.25961 0.00044 0.00000 -0.00287 -0.00286 2.25675 D22 -1.60697 0.00082 0.00000 0.00958 0.00958 -1.59739 D23 1.56088 0.00055 0.00000 0.01265 0.01265 1.57352 D24 -0.16253 0.00021 0.00000 0.00502 0.00503 -0.15750 D25 3.00532 -0.00006 0.00000 0.00810 0.00810 3.01342 D26 2.96470 0.00016 0.00000 0.00236 0.00236 2.96706 D27 -0.15064 -0.00011 0.00000 0.00543 0.00543 -0.14520 D28 1.48236 0.00013 0.00000 -0.00547 -0.00547 1.47689 D29 -1.63552 0.00033 0.00000 -0.00603 -0.00603 -1.64155 D30 -0.04944 -0.00011 0.00000 -0.00590 -0.00590 -0.05534 D31 3.11587 0.00008 0.00000 -0.00646 -0.00646 3.10941 D32 3.10722 -0.00007 0.00000 -0.00310 -0.00309 3.10412 D33 -0.01066 0.00013 0.00000 -0.00365 -0.00365 -0.01431 D34 0.01375 -0.00016 0.00000 0.00506 0.00506 0.01881 D35 -3.09795 -0.00024 0.00000 0.00310 0.00310 -3.09485 D36 3.12787 0.00012 0.00000 0.00185 0.00185 3.12973 D37 0.01618 0.00004 0.00000 -0.00011 -0.00011 0.01607 D38 0.31356 0.00004 0.00000 -0.01312 -0.01312 0.30044 D39 2.44096 0.00015 0.00000 -0.01343 -0.01343 2.42752 D40 -1.82303 0.00018 0.00000 -0.01400 -0.01400 -1.83703 D41 -2.85631 0.00012 0.00000 -0.01127 -0.01127 -2.86758 D42 -0.72891 0.00023 0.00000 -0.01158 -0.01158 -0.74049 D43 1.29028 0.00026 0.00000 -0.01215 -0.01214 1.27814 D44 -0.48275 0.00004 0.00000 0.01146 0.01146 -0.47129 D45 1.62347 0.00004 0.00000 0.01092 0.01092 1.63439 D46 -2.63071 0.00003 0.00000 0.01013 0.01013 -2.62058 D47 -2.61593 -0.00004 0.00000 0.01184 0.01185 -2.60408 D48 -0.50972 -0.00004 0.00000 0.01131 0.01131 -0.49841 D49 1.51930 -0.00005 0.00000 0.01051 0.01052 1.52982 D50 1.63664 -0.00007 0.00000 0.01225 0.01225 1.64888 D51 -2.54033 -0.00007 0.00000 0.01172 0.01171 -2.52862 D52 -0.51132 -0.00007 0.00000 0.01092 0.01092 -0.50040 D53 0.37456 -0.00002 0.00000 -0.00265 -0.00265 0.37191 D54 -2.78948 -0.00020 0.00000 -0.00210 -0.00210 -2.79158 D55 -1.74386 -0.00008 0.00000 -0.00205 -0.00205 -1.74591 D56 1.37528 -0.00026 0.00000 -0.00150 -0.00150 1.37378 D57 2.51816 -0.00011 0.00000 -0.00126 -0.00126 2.51690 D58 -0.64588 -0.00029 0.00000 -0.00071 -0.00072 -0.64659 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.078907 0.001800 NO RMS Displacement 0.019497 0.001200 NO Predicted change in Energy=-1.229831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845925 -0.932833 6.516550 2 6 0 -0.483885 -1.511962 6.887969 3 6 0 -1.167927 -0.575418 7.576389 4 6 0 -0.315505 0.652755 7.657990 5 8 0 0.913656 0.380133 7.025244 6 1 0 -0.767372 -2.525938 6.604546 7 1 0 -2.149515 -0.626715 8.045493 8 8 0 -0.464675 1.769585 8.117957 9 8 0 1.818334 -1.340370 5.909462 10 6 0 -2.663996 1.676957 3.751011 11 6 0 -1.326209 1.302924 3.336810 12 6 0 -0.283714 2.111854 3.585686 13 6 0 -0.429321 3.400516 4.305867 14 6 0 -1.727639 3.540111 5.085145 15 6 0 -2.856747 2.743645 4.543712 16 1 0 -3.498194 1.065951 3.377671 17 1 0 -1.210356 0.354485 2.792480 18 1 0 0.732644 1.866851 3.241492 19 1 0 0.431120 3.524954 5.017990 20 1 0 -1.553944 3.210063 6.149696 21 1 0 -3.863747 3.065668 4.847516 22 1 0 -2.017361 4.624008 5.125814 23 1 0 -0.347486 4.231070 3.550817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497244 0.000000 3 C 2.303607 1.348685 0.000000 4 C 2.272860 2.303754 1.497227 0.000000 5 O 1.409694 2.356266 2.355807 1.409087 0.000000 6 H 2.269020 1.090340 2.215729 3.379055 3.383503 7 H 3.376986 2.213108 1.089131 2.269536 3.381962 8 O 3.403709 3.504538 2.507368 1.217017 2.241516 9 O 1.216643 2.507415 3.504504 3.403405 2.241326 10 C 5.174820 4.976203 4.684542 4.672140 5.020155 11 C 4.452811 4.609103 4.639747 4.485180 4.412832 12 C 4.374491 4.906851 4.891725 4.325927 4.032755 13 C 5.029044 5.550015 5.200952 4.335883 4.280341 14 C 5.355314 5.506410 4.843259 4.117097 4.552570 15 C 5.578384 5.407052 4.802648 4.530835 5.095109 16 H 5.720059 5.296592 5.074788 5.349895 5.765376 17 H 4.444567 4.558993 4.873634 4.956099 4.735861 18 H 4.310112 5.117921 5.326178 4.698734 4.069383 19 H 4.721187 5.450191 5.090717 3.971974 3.761889 20 H 4.801827 4.897713 4.063782 3.216910 3.855404 21 H 6.399585 6.044966 5.288827 5.129419 5.897302 22 H 6.403986 6.565582 5.810412 5.007902 5.496287 23 H 6.073360 6.643614 6.323028 5.447407 5.337775 6 7 8 9 10 6 H 0.000000 7 H 2.755666 0.000000 8 O 4.564379 2.930220 0.000000 9 O 2.928239 4.562429 4.445380 0.000000 10 C 5.422561 4.900426 4.890380 5.818458 0.000000 11 C 5.064640 5.154904 4.880510 4.847029 1.449530 12 C 5.554868 5.556154 4.548777 4.662230 2.425327 13 C 6.365615 5.758685 4.146470 5.486298 2.876159 14 C 6.326741 5.128750 3.731995 6.088721 2.475485 15 C 6.031669 4.911413 4.409765 6.356165 1.342889 16 H 5.547232 5.145155 5.671654 6.361274 1.099362 17 H 4.798429 5.425764 5.560508 4.664876 2.186500 18 H 5.732083 6.132139 5.022244 4.310806 3.439888 19 H 6.369210 5.749940 3.673358 5.137165 3.821004 20 H 5.807520 4.320835 2.671242 5.668899 3.055540 21 H 6.628782 5.176807 4.891759 7.268214 2.137813 22 H 7.407486 6.009333 4.417180 7.134456 3.315619 23 H 7.426892 6.859118 5.189548 6.426113 3.453953 11 12 13 14 15 11 C 0.000000 12 C 1.342796 0.000000 13 C 2.478582 1.483412 0.000000 14 C 2.867547 2.524523 1.520655 0.000000 15 C 2.423806 2.817352 2.525954 1.484046 0.000000 16 H 2.185256 3.386748 3.966072 3.488812 2.141440 17 H 1.099661 2.139202 3.489793 3.958802 3.389027 18 H 2.136814 1.100672 2.198905 3.500264 3.917687 19 H 3.294236 2.135260 1.123816 2.159856 3.412543 20 H 3.406078 3.064914 2.168123 1.127994 2.119912 21 H 3.439272 3.913899 3.492962 2.201027 1.100020 22 H 3.835078 3.418836 2.165898 1.122686 2.139901 23 H 3.094792 2.120462 1.125441 2.176330 3.081341 16 17 18 19 20 16 H 0.000000 17 H 2.466340 0.000000 18 H 4.308129 2.502820 0.000000 19 H 4.916997 4.207043 2.448707 0.000000 20 H 4.007674 4.420778 3.935779 2.306598 0.000000 21 H 2.508574 4.314414 5.014307 4.322717 2.655506 22 H 4.231861 4.931990 4.326096 2.686001 1.806192 23 H 4.469331 4.043208 2.617612 1.804833 3.041738 21 22 23 21 H 0.000000 22 H 2.432080 0.000000 23 H 3.924752 2.328841 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477658 -0.793113 0.128128 2 6 0 -2.517330 -0.266492 -1.272884 3 6 0 -1.977996 0.969650 -1.268155 4 6 0 -1.549093 1.281410 0.132036 5 8 0 -1.899780 0.192162 0.954280 6 1 0 -2.927362 -0.853641 -2.095058 7 1 0 -1.861973 1.687693 -2.078808 8 8 0 -0.983976 2.217660 0.666087 9 8 0 -2.825073 -1.828543 0.664233 10 6 0 2.447530 -0.556598 -1.442010 11 6 0 1.852760 -1.554753 -0.575367 12 6 0 1.813502 -1.368117 0.753816 13 6 0 2.343737 -0.143957 1.402502 14 6 0 2.547436 1.028986 0.456402 15 6 0 2.803163 0.642656 -0.953472 16 1 0 2.605394 -0.830665 -2.494894 17 1 0 1.467077 -2.470499 -1.046442 18 1 0 1.405777 -2.132550 1.432700 19 1 0 1.642339 0.173662 2.221112 20 1 0 1.625040 1.678054 0.472713 21 1 0 3.283368 1.405958 -1.583405 22 1 0 3.394944 1.661945 0.832590 23 1 0 3.319725 -0.408198 1.896709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1519550 0.4818406 0.4408975 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 430.7770268577 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.009630 0.003230 0.001344 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.949914354565E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9980 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 0.000020345 0.000106138 0.000031722 2 6 0.000159078 0.000138516 -0.000425127 3 6 0.001314276 -0.000827741 0.001318829 4 6 -0.000098641 0.000095676 -0.000179858 5 8 -0.000339719 0.000110600 -0.000515384 6 1 0.000254864 -0.000175554 0.000244106 7 1 -0.001472064 0.000873467 -0.000822355 8 8 0.000078735 -0.000095035 0.000180478 9 8 0.000013189 -0.000035286 0.000052555 10 6 0.000187787 -0.000405023 0.000489324 11 6 -0.000317346 0.000046539 -0.001535848 12 6 0.000217126 -0.000165263 0.000450719 13 6 0.000014009 0.000025771 0.000213354 14 6 -0.000133918 -0.000240838 0.000153626 15 6 0.000260336 0.000733289 -0.000255492 16 1 -0.000266714 0.000176223 -0.000076468 17 1 0.000044332 0.000027670 -0.000085018 18 1 0.000100274 -0.000157969 0.000399887 19 1 0.000265749 0.000147573 -0.000064631 20 1 -0.000167968 0.000113393 0.000070735 21 1 0.000054872 -0.000487743 0.000646572 22 1 0.000159914 0.000054782 -0.000183465 23 1 -0.000348517 -0.000059184 -0.000108259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535848 RMS 0.000449733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000981492 RMS 0.000261657 Search for a saddle point. Step number 60 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 56 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19402 0.00059 0.00211 0.01354 0.01875 Eigenvalues --- 0.02016 0.02402 0.02850 0.03094 0.03461 Eigenvalues --- 0.03915 0.04182 0.04630 0.04754 0.05121 Eigenvalues --- 0.05663 0.06342 0.06840 0.07886 0.07901 Eigenvalues --- 0.08588 0.08999 0.09918 0.11069 0.12073 Eigenvalues --- 0.12301 0.13116 0.14414 0.14700 0.15656 Eigenvalues --- 0.17895 0.18333 0.21207 0.22992 0.24568 Eigenvalues --- 0.25510 0.29284 0.31476 0.31877 0.32408 Eigenvalues --- 0.32742 0.33041 0.35702 0.36156 0.36349 Eigenvalues --- 0.36638 0.37533 0.38346 0.39397 0.41173 Eigenvalues --- 0.41768 0.43598 0.45939 0.49207 0.56961 Eigenvalues --- 0.66786 0.74161 0.77909 0.84861 1.18550 Eigenvalues --- 1.20108 2.18351 8.74340 Eigenvectors required to have negative eigenvalues: D19 D20 D21 A15 D16 1 -0.52697 -0.48285 -0.43496 0.18513 0.18028 A14 A16 D15 R10 D22 1 -0.16436 -0.16206 0.15257 0.14123 0.12760 RFO step: Lambda0=1.197788081D-06 Lambda=-2.96304418D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02456172 RMS(Int)= 0.00015554 Iteration 2 RMS(Cart)= 0.00035736 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82938 -0.00003 0.00000 0.00000 0.00000 2.82938 R2 2.66394 -0.00014 0.00000 -0.00003 -0.00003 2.66390 R3 2.29912 0.00000 0.00000 0.00000 0.00000 2.29912 R4 2.54864 0.00035 0.00000 0.00008 0.00008 2.54872 R5 2.06044 0.00003 0.00000 0.00000 0.00000 2.06044 R6 2.82935 -0.00002 0.00000 -0.00017 -0.00017 2.82917 R7 2.05816 0.00093 0.00000 -0.00027 -0.00027 2.05789 R8 2.66279 -0.00010 0.00000 -0.00001 -0.00001 2.66277 R9 2.29983 -0.00003 0.00000 0.00004 0.00004 2.29987 R10 9.26046 -0.00020 0.00000 -0.12032 -0.12032 9.14014 R11 2.73921 0.00024 0.00000 -0.00020 -0.00020 2.73901 R12 2.53769 0.00032 0.00000 -0.00005 -0.00004 2.53765 R13 2.07749 0.00013 0.00000 0.00001 0.00001 2.07750 R14 2.53752 0.00030 0.00000 0.00012 0.00012 2.53764 R15 2.07806 0.00002 0.00000 0.00004 0.00004 2.07809 R16 2.80324 0.00018 0.00000 -0.00004 -0.00004 2.80320 R17 2.07997 0.00000 0.00000 0.00008 0.00008 2.08005 R18 2.87362 -0.00002 0.00000 -0.00003 -0.00003 2.87359 R19 2.12371 0.00018 0.00000 0.00018 0.00018 2.12389 R20 2.12678 0.00000 0.00000 -0.00001 -0.00001 2.12677 R21 2.80444 -0.00020 0.00000 -0.00036 -0.00036 2.80408 R22 2.13160 0.00001 0.00000 0.00009 0.00009 2.13169 R23 2.12157 0.00000 0.00000 0.00003 0.00003 2.12160 R24 2.07874 -0.00001 0.00000 0.00005 0.00005 2.07879 A1 1.88958 0.00001 0.00000 0.00010 0.00010 1.88968 A2 2.35194 -0.00003 0.00000 0.00001 0.00001 2.35195 A3 2.04165 0.00001 0.00000 -0.00011 -0.00011 2.04154 A4 1.88441 -0.00001 0.00000 -0.00012 -0.00012 1.88430 A5 2.12486 -0.00014 0.00000 -0.00021 -0.00021 2.12465 A6 2.27391 0.00015 0.00000 0.00032 0.00032 2.27422 A7 1.88461 -0.00015 0.00000 0.00009 0.00008 1.88469 A8 2.27085 0.00070 0.00000 0.00046 0.00046 2.27130 A9 2.12737 -0.00054 0.00000 -0.00041 -0.00041 2.12695 A10 1.88963 0.00008 0.00000 0.00008 0.00008 1.88971 A11 2.35123 -0.00005 0.00000 -0.00011 -0.00011 2.35112 A12 2.04225 -0.00004 0.00000 0.00003 0.00003 2.04228 A13 1.87583 0.00007 0.00000 -0.00004 -0.00004 1.87579 A14 1.26088 0.00048 0.00000 0.02446 0.02446 1.28534 A15 1.60302 0.00064 0.00000 0.00194 0.00194 1.60496 A16 1.44161 -0.00084 0.00000 -0.00944 -0.00944 1.43217 A17 1.68706 0.00025 0.00000 0.01078 0.01078 1.69783 A18 2.10147 0.00009 0.00000 0.00046 0.00045 2.10192 A19 2.04863 -0.00003 0.00000 0.00014 0.00012 2.04875 A20 2.13296 -0.00006 0.00000 -0.00065 -0.00063 2.13233 A21 2.10378 -0.00026 0.00000 -0.00004 -0.00005 2.10373 A22 2.05018 0.00019 0.00000 -0.00001 -0.00001 2.05017 A23 2.12884 0.00008 0.00000 -0.00001 -0.00001 2.12884 A24 2.13780 0.00003 0.00000 0.00080 0.00079 2.13859 A25 2.12332 0.00004 0.00000 -0.00006 -0.00006 2.12326 A26 2.02175 -0.00008 0.00000 -0.00071 -0.00071 2.02104 A27 1.99583 0.00012 0.00000 0.00119 0.00117 1.99700 A28 1.90570 -0.00004 0.00000 -0.00097 -0.00097 1.90473 A29 1.88415 -0.00005 0.00000 -0.00026 -0.00025 1.88389 A30 1.89526 0.00003 0.00000 -0.00010 -0.00010 1.89517 A31 1.91574 -0.00012 0.00000 -0.00011 -0.00011 1.91563 A32 1.86266 0.00005 0.00000 0.00019 0.00019 1.86285 A33 1.99693 -0.00004 0.00000 0.00082 0.00081 1.99775 A34 1.90213 0.00008 0.00000 -0.00071 -0.00070 1.90143 A35 1.90448 -0.00009 0.00000 0.00036 0.00037 1.90484 A36 1.88015 0.00000 0.00000 -0.00023 -0.00023 1.87992 A37 1.91242 0.00006 0.00000 0.00032 0.00032 1.91274 A38 1.86297 0.00000 0.00000 -0.00070 -0.00070 1.86228 A39 2.13230 0.00007 0.00000 0.00020 0.00019 2.13249 A40 2.12581 -0.00003 0.00000 -0.00066 -0.00066 2.12515 A41 2.02486 -0.00004 0.00000 0.00043 0.00043 2.02529 D1 0.00670 -0.00006 0.00000 -0.00010 -0.00010 0.00660 D2 -3.13840 -0.00002 0.00000 -0.00184 -0.00184 -3.14024 D3 -3.14093 -0.00002 0.00000 0.00090 0.00090 -3.14003 D4 -0.00285 0.00002 0.00000 -0.00085 -0.00085 -0.00369 D5 -0.02705 0.00017 0.00000 0.00186 0.00186 -0.02519 D6 3.11936 0.00013 0.00000 0.00107 0.00107 3.12042 D7 0.01535 -0.00007 0.00000 -0.00161 -0.00161 0.01375 D8 -3.09707 -0.00043 0.00000 -0.00718 -0.00718 -3.10425 D9 -3.12233 -0.00011 0.00000 0.00034 0.00034 -3.12199 D10 0.04843 -0.00047 0.00000 -0.00523 -0.00523 0.04320 D11 -0.03261 0.00018 0.00000 0.00281 0.00281 -0.02980 D12 3.09413 -0.00002 0.00000 0.00327 0.00327 3.09739 D13 3.08271 0.00052 0.00000 0.00784 0.00784 3.09055 D14 -0.07374 0.00033 0.00000 0.00830 0.00830 -0.06544 D15 -1.74863 -0.00057 0.00000 0.02235 0.02235 -1.72629 D16 1.42563 -0.00098 0.00000 0.01610 0.01610 1.44173 D17 0.03617 -0.00021 0.00000 -0.00281 -0.00281 0.03336 D18 -3.09357 -0.00005 0.00000 -0.00318 -0.00318 -3.09675 D19 0.20007 0.00039 0.00000 -0.00622 -0.00624 0.19383 D20 -1.90178 0.00035 0.00000 -0.00680 -0.00681 -1.90859 D21 2.25675 0.00048 0.00000 -0.00474 -0.00471 2.25204 D22 -1.59739 0.00078 0.00000 0.01562 0.01561 -1.58178 D23 1.57352 0.00051 0.00000 0.01782 0.01782 1.59135 D24 -0.15750 0.00018 0.00000 0.00578 0.00578 -0.15172 D25 3.01342 -0.00010 0.00000 0.00799 0.00799 3.02140 D26 2.96706 0.00016 0.00000 0.00238 0.00237 2.96944 D27 -0.14520 -0.00011 0.00000 0.00458 0.00458 -0.14062 D28 1.47689 0.00019 0.00000 -0.01022 -0.01023 1.46666 D29 -1.64155 0.00038 0.00000 -0.00832 -0.00833 -1.64988 D30 -0.05534 -0.00004 0.00000 -0.00683 -0.00683 -0.06216 D31 3.10941 0.00014 0.00000 -0.00493 -0.00493 3.10448 D32 3.10412 -0.00003 0.00000 -0.00326 -0.00326 3.10086 D33 -0.01431 0.00016 0.00000 -0.00136 -0.00136 -0.01568 D34 0.01881 -0.00021 0.00000 0.00315 0.00315 0.02195 D35 -3.09485 -0.00023 0.00000 0.00205 0.00205 -3.09279 D36 3.12973 0.00008 0.00000 0.00084 0.00084 3.13056 D37 0.01607 0.00006 0.00000 -0.00026 -0.00026 0.01581 D38 0.30044 0.00012 0.00000 -0.01006 -0.01006 0.29037 D39 2.42752 0.00022 0.00000 -0.01010 -0.01010 2.41742 D40 -1.83703 0.00023 0.00000 -0.01052 -0.01052 -1.84755 D41 -2.86758 0.00015 0.00000 -0.00902 -0.00902 -2.87660 D42 -0.74049 0.00024 0.00000 -0.00906 -0.00906 -0.74955 D43 1.27814 0.00026 0.00000 -0.00948 -0.00948 1.26866 D44 -0.47129 -0.00001 0.00000 0.00852 0.00852 -0.46278 D45 1.63439 0.00002 0.00000 0.00826 0.00826 1.64264 D46 -2.62058 0.00001 0.00000 0.00723 0.00723 -2.61334 D47 -2.60408 -0.00006 0.00000 0.00904 0.00904 -2.59504 D48 -0.49841 -0.00003 0.00000 0.00878 0.00878 -0.48963 D49 1.52982 -0.00004 0.00000 0.00776 0.00776 1.53757 D50 1.64888 -0.00008 0.00000 0.00893 0.00893 1.65781 D51 -2.52862 -0.00005 0.00000 0.00867 0.00867 -2.51996 D52 -0.50040 -0.00006 0.00000 0.00764 0.00764 -0.49276 D53 0.37191 -0.00004 0.00000 -0.00052 -0.00052 0.37139 D54 -2.79158 -0.00021 0.00000 -0.00233 -0.00233 -2.79392 D55 -1.74591 -0.00011 0.00000 0.00001 0.00001 -1.74590 D56 1.37378 -0.00028 0.00000 -0.00180 -0.00180 1.37198 D57 2.51690 -0.00014 0.00000 0.00079 0.00079 2.51769 D58 -0.64659 -0.00031 0.00000 -0.00102 -0.00102 -0.64761 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.103962 0.001800 NO RMS Displacement 0.024398 0.001200 NO Predicted change in Energy=-1.449366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854174 -0.931355 6.518749 2 6 0 -0.491340 -1.486460 6.869729 3 6 0 -1.166452 -0.539795 7.553185 4 6 0 -0.291028 0.670556 7.653667 5 8 0 0.940225 0.377927 7.034077 6 1 0 -0.790716 -2.493043 6.576467 7 1 0 -2.157265 -0.571701 8.003919 8 8 0 -0.423715 1.786881 8.119918 9 8 0 1.826410 -1.354581 5.922215 10 6 0 -2.668611 1.668405 3.747786 11 6 0 -1.330142 1.295993 3.334705 12 6 0 -0.287461 2.101923 3.592703 13 6 0 -0.432032 3.383602 4.325405 14 6 0 -1.736240 3.524398 5.094532 15 6 0 -2.863637 2.733156 4.542494 16 1 0 -3.502311 1.059846 3.369364 17 1 0 -1.214052 0.352564 2.781748 18 1 0 0.729328 1.859281 3.247972 19 1 0 0.422858 3.494086 5.046612 20 1 0 -1.571393 3.190252 6.159263 21 1 0 -3.871980 3.055803 4.841228 22 1 0 -2.022993 4.609010 5.137497 23 1 0 -0.337541 4.221547 3.580069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497243 0.000000 3 C 2.303542 1.348727 0.000000 4 C 2.272806 2.303780 1.497135 0.000000 5 O 1.409676 2.356338 2.355795 1.409080 0.000000 6 H 2.268890 1.090338 2.215927 3.379113 3.383494 7 H 3.376958 2.213251 1.088986 2.269079 3.381838 8 O 3.403756 3.504613 2.507242 1.217037 2.241548 9 O 1.216641 2.507417 3.504449 3.403329 2.241238 10 C 5.181410 4.943705 4.649053 4.680226 5.048637 11 C 4.457628 4.576246 4.603529 4.486018 4.436525 12 C 4.366447 4.863842 4.841148 4.305839 4.040102 13 C 5.008387 5.494962 5.133320 4.296257 4.272478 14 C 5.347184 5.459835 4.784067 4.096612 4.563505 15 C 5.581787 5.371124 4.759927 4.533435 5.120981 16 H 5.732580 5.272777 5.051678 5.368346 5.799246 17 H 4.459954 4.540475 4.854398 4.968771 4.766954 18 H 4.301305 5.079482 5.280568 4.675932 4.071053 19 H 4.683776 5.381948 5.008094 3.908797 3.732041 20 H 4.795858 4.852104 4.002529 3.197100 3.870748 21 H 6.406875 6.014624 5.253848 5.140277 5.927641 22 H 6.393871 6.519305 5.751469 4.984198 5.502702 23 H 6.050490 6.589907 6.256446 5.404249 5.323182 6 7 8 9 10 6 H 0.000000 7 H 2.756198 0.000000 8 O 4.564502 2.929430 0.000000 9 O 2.928052 4.562462 4.445419 0.000000 10 C 5.370808 4.836756 4.916211 5.837105 0.000000 11 C 5.015655 5.096466 4.894981 4.866679 1.449423 12 C 5.501802 5.486643 4.540208 4.673596 2.425255 13 C 6.303244 5.670301 4.116785 5.486414 2.877121 14 C 6.268951 5.041807 3.727552 6.097702 2.475429 15 C 5.978896 4.837613 4.432450 6.372579 1.342866 16 H 5.501025 5.094133 5.707372 6.382928 1.099366 17 H 4.761994 5.386556 5.583723 4.692684 2.186414 18 H 5.686136 6.071336 5.007056 4.322508 3.439801 19 H 6.297534 5.650958 3.616137 5.123106 3.818015 20 H 5.751813 4.230637 2.670352 5.679504 3.055344 21 H 6.579889 5.108977 4.924480 7.286403 2.137425 22 H 7.350394 5.922344 4.406465 7.141295 3.315912 23 H 7.366783 6.771784 5.152209 6.423514 3.461293 11 12 13 14 15 11 C 0.000000 12 C 1.342859 0.000000 13 C 2.479153 1.483392 0.000000 14 C 2.868396 2.525447 1.520637 0.000000 15 C 2.424004 2.817310 2.526442 1.483857 0.000000 16 H 2.185243 3.386896 3.967426 3.488442 2.141053 17 H 1.099680 2.139270 3.490218 3.960073 3.389480 18 H 2.136874 1.100715 2.198448 3.501631 3.917759 19 H 3.291693 2.134601 1.123914 2.159842 3.410894 20 H 3.409479 3.069230 2.167617 1.128043 2.119616 21 H 3.439111 3.913755 3.493819 2.201166 1.100046 22 H 3.834864 3.418178 2.166166 1.122700 2.139985 23 H 3.099085 2.120253 1.125436 2.176229 3.085892 16 17 18 19 20 16 H 0.000000 17 H 2.466104 0.000000 18 H 4.308201 2.502855 0.000000 19 H 4.913821 4.204550 2.449820 0.000000 20 H 4.006322 4.425808 3.942134 2.303768 0.000000 21 H 2.507366 4.314341 5.014197 4.322026 2.654807 22 H 4.232168 4.931660 4.325111 2.689517 1.805775 23 H 4.478451 4.046556 2.613197 1.805036 3.039441 21 22 23 21 H 0.000000 22 H 2.432896 0.000000 23 H 3.929598 2.327328 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.481969 -0.783903 0.129136 2 6 0 -2.470338 -0.301362 -1.288169 3 6 0 -1.922617 0.931047 -1.303476 4 6 0 -1.541339 1.284921 0.100380 5 8 0 -1.925324 0.223183 0.943454 6 1 0 -2.855023 -0.912378 -2.105184 7 1 0 -1.768427 1.620447 -2.132236 8 8 0 -0.991256 2.235707 0.624396 9 8 0 -2.854052 -1.800140 0.685043 10 6 0 2.462172 -0.610293 -1.411100 11 6 0 1.856230 -1.578266 -0.518527 12 6 0 1.795752 -1.344014 0.802359 13 6 0 2.309121 -0.094517 1.415272 14 6 0 2.534713 1.042122 0.430641 15 6 0 2.813627 0.604554 -0.959530 16 1 0 2.635086 -0.920685 -2.451466 17 1 0 1.481990 -2.512385 -0.961994 18 1 0 1.380923 -2.085517 1.502120 19 1 0 1.587344 0.252576 2.203782 20 1 0 1.614581 1.694258 0.407075 21 1 0 3.306111 1.343492 -1.608784 22 1 0 3.377338 1.686252 0.798793 23 1 0 3.273025 -0.337795 1.942825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1522276 0.4835030 0.4425671 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 431.0293896989 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.013896 0.004428 0.001107 Ang= 1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.950125054078E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9980 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 0.000049703 0.000043485 0.000047649 2 6 0.000132203 0.000229089 -0.000452058 3 6 0.001230384 -0.000844449 0.001044536 4 6 -0.000055855 0.000127505 -0.000163173 5 8 -0.000310156 0.000140232 -0.000431936 6 1 0.000235128 -0.000183495 0.000282199 7 1 -0.001446531 0.000783061 -0.000619868 8 8 0.000050411 -0.000096743 0.000140863 9 8 0.000025406 -0.000043612 0.000046966 10 6 0.000110206 -0.000280546 0.000248656 11 6 -0.000220947 0.000131823 -0.001489928 12 6 0.000151089 -0.000271588 0.000557910 13 6 0.000017096 0.000021380 0.000076950 14 6 -0.000072137 -0.000171408 0.000191825 15 6 0.000241069 0.000551957 -0.000071218 16 1 -0.000261651 0.000142367 -0.000111944 17 1 0.000058079 0.000016740 -0.000050754 18 1 0.000088913 -0.000175467 0.000382053 19 1 0.000261391 0.000201139 -0.000077760 20 1 -0.000185639 0.000123324 0.000079770 21 1 0.000073589 -0.000458454 0.000696357 22 1 0.000160892 0.000054221 -0.000232487 23 1 -0.000332643 -0.000040561 -0.000094605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001489928 RMS 0.000415331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001003292 RMS 0.000256386 Search for a saddle point. Step number 61 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 57 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.18934 0.00048 0.00264 0.01349 0.01840 Eigenvalues --- 0.02000 0.02363 0.02844 0.03022 0.03460 Eigenvalues --- 0.03909 0.04180 0.04630 0.04749 0.05122 Eigenvalues --- 0.05626 0.06346 0.06843 0.07883 0.07893 Eigenvalues --- 0.08547 0.08935 0.09723 0.10896 0.11917 Eigenvalues --- 0.12074 0.13026 0.14396 0.14482 0.15623 Eigenvalues --- 0.17848 0.18282 0.21227 0.23008 0.24475 Eigenvalues --- 0.25404 0.29275 0.31476 0.31878 0.32354 Eigenvalues --- 0.32740 0.33042 0.35704 0.36154 0.36349 Eigenvalues --- 0.36620 0.37524 0.38312 0.39398 0.41137 Eigenvalues --- 0.41766 0.43593 0.45878 0.49202 0.56698 Eigenvalues --- 0.66521 0.74154 0.77902 0.84747 1.18543 Eigenvalues --- 1.20108 2.15739 8.73967 Eigenvectors required to have negative eigenvalues: D19 D20 D21 A15 A14 1 -0.51825 -0.47185 -0.42419 0.19431 -0.18617 D16 A16 R10 D15 D29 1 0.17271 -0.15310 0.14922 0.13224 0.12968 RFO step: Lambda0=1.402866797D-06 Lambda=-4.33030652D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02815962 RMS(Int)= 0.00020806 Iteration 2 RMS(Cart)= 0.00046623 RMS(Int)= 0.00001621 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82938 -0.00001 0.00000 -0.00009 -0.00009 2.82929 R2 2.66390 -0.00009 0.00000 -0.00002 -0.00003 2.66387 R3 2.29912 0.00001 0.00000 0.00000 0.00000 2.29912 R4 2.54872 0.00028 0.00000 -0.00010 -0.00009 2.54863 R5 2.06044 0.00003 0.00000 -0.00001 -0.00001 2.06043 R6 2.82917 0.00001 0.00000 -0.00005 -0.00005 2.82913 R7 2.05789 0.00100 0.00000 0.00017 0.00017 2.05805 R8 2.66277 -0.00010 0.00000 -0.00010 -0.00010 2.66267 R9 2.29987 -0.00004 0.00000 0.00003 0.00003 2.29989 R10 9.14014 -0.00017 0.00000 -0.05642 -0.05642 9.08373 R11 2.73901 0.00026 0.00000 0.00011 0.00012 2.73913 R12 2.53765 0.00038 0.00000 0.00004 0.00005 2.53769 R13 2.07750 0.00016 0.00000 0.00008 0.00008 2.07758 R14 2.53764 0.00021 0.00000 -0.00004 -0.00004 2.53759 R15 2.07809 0.00002 0.00000 0.00000 0.00000 2.07809 R16 2.80320 0.00018 0.00000 -0.00002 -0.00003 2.80317 R17 2.08005 0.00000 0.00000 -0.00004 -0.00004 2.08001 R18 2.87359 0.00001 0.00000 0.00009 0.00008 2.87367 R19 2.12389 0.00017 0.00000 0.00013 0.00013 2.12402 R20 2.12677 0.00000 0.00000 0.00017 0.00017 2.12694 R21 2.80408 -0.00013 0.00000 0.00053 0.00053 2.80461 R22 2.13169 0.00001 0.00000 -0.00019 -0.00019 2.13150 R23 2.12160 0.00000 0.00000 -0.00014 -0.00014 2.12146 R24 2.07879 -0.00001 0.00000 -0.00015 -0.00015 2.07864 A1 1.88968 -0.00001 0.00000 -0.00003 -0.00004 1.88965 A2 2.35195 -0.00002 0.00000 0.00013 0.00013 2.35208 A3 2.04154 0.00003 0.00000 -0.00009 -0.00008 2.04146 A4 1.88430 0.00002 0.00000 0.00009 0.00009 1.88438 A5 2.12465 -0.00012 0.00000 -0.00027 -0.00027 2.12438 A6 2.27422 0.00010 0.00000 0.00017 0.00017 2.27440 A7 1.88469 -0.00015 0.00000 0.00001 -0.00001 1.88468 A8 2.27130 0.00070 0.00000 -0.00001 -0.00003 2.27128 A9 2.12695 -0.00055 0.00000 0.00022 0.00020 2.12715 A10 1.88971 0.00008 0.00000 0.00007 0.00007 1.88978 A11 2.35112 -0.00006 0.00000 -0.00014 -0.00014 2.35098 A12 2.04228 -0.00003 0.00000 0.00009 0.00009 2.04237 A13 1.87579 0.00006 0.00000 0.00009 0.00008 1.87587 A14 1.28534 0.00047 0.00000 0.02847 0.02847 1.31381 A15 1.60496 0.00061 0.00000 -0.00575 -0.00572 1.59924 A16 1.43217 -0.00082 0.00000 -0.01782 -0.01782 1.41436 A17 1.69783 0.00021 0.00000 0.02524 0.02522 1.72305 A18 2.10192 0.00003 0.00000 0.00054 0.00050 2.10241 A19 2.04875 -0.00003 0.00000 -0.00089 -0.00091 2.04785 A20 2.13233 0.00000 0.00000 0.00033 0.00038 2.13271 A21 2.10373 -0.00021 0.00000 -0.00027 -0.00025 2.10348 A22 2.05017 0.00017 0.00000 0.00024 0.00023 2.05040 A23 2.12884 0.00004 0.00000 0.00006 0.00005 2.12889 A24 2.13859 0.00007 0.00000 -0.00071 -0.00071 2.13788 A25 2.12326 0.00000 0.00000 0.00015 0.00015 2.12341 A26 2.02104 -0.00007 0.00000 0.00055 0.00055 2.02159 A27 1.99700 0.00008 0.00000 -0.00085 -0.00087 1.99613 A28 1.90473 -0.00001 0.00000 0.00185 0.00186 1.90658 A29 1.88389 -0.00002 0.00000 -0.00128 -0.00128 1.88261 A30 1.89517 0.00001 0.00000 0.00049 0.00050 1.89567 A31 1.91563 -0.00009 0.00000 -0.00077 -0.00076 1.91487 A32 1.86285 0.00003 0.00000 0.00067 0.00067 1.86352 A33 1.99775 -0.00003 0.00000 -0.00123 -0.00124 1.99651 A34 1.90143 0.00008 0.00000 0.00008 0.00008 1.90151 A35 1.90484 -0.00009 0.00000 -0.00005 -0.00004 1.90480 A36 1.87992 0.00000 0.00000 0.00039 0.00039 1.88031 A37 1.91274 0.00004 0.00000 0.00126 0.00126 1.91401 A38 1.86228 0.00001 0.00000 -0.00041 -0.00041 1.86187 A39 2.13249 0.00007 0.00000 -0.00122 -0.00120 2.13129 A40 2.12515 0.00003 0.00000 0.00127 0.00126 2.12641 A41 2.02529 -0.00010 0.00000 -0.00008 -0.00008 2.02521 D1 0.00660 -0.00008 0.00000 -0.00063 -0.00063 0.00598 D2 -3.14024 0.00001 0.00000 -0.00187 -0.00187 3.14108 D3 -3.14003 -0.00004 0.00000 0.00075 0.00075 -3.13928 D4 -0.00369 0.00005 0.00000 -0.00049 -0.00049 -0.00418 D5 -0.02519 0.00016 0.00000 0.00403 0.00403 -0.02116 D6 3.12042 0.00014 0.00000 0.00293 0.00293 3.12335 D7 0.01375 -0.00004 0.00000 -0.00285 -0.00285 0.01090 D8 -3.10425 -0.00033 0.00000 -0.01348 -0.01348 -3.11773 D9 -3.12199 -0.00014 0.00000 -0.00146 -0.00146 -3.12345 D10 0.04320 -0.00043 0.00000 -0.01209 -0.01209 0.03110 D11 -0.02980 0.00014 0.00000 0.00544 0.00544 -0.02437 D12 3.09739 -0.00002 0.00000 0.00675 0.00675 3.10415 D13 3.09055 0.00043 0.00000 0.01500 0.01500 3.10555 D14 -0.06544 0.00026 0.00000 0.01632 0.01632 -0.04912 D15 -1.72629 -0.00062 0.00000 0.02652 0.02652 -1.69976 D16 1.44173 -0.00096 0.00000 0.01462 0.01462 1.45635 D17 0.03336 -0.00018 0.00000 -0.00572 -0.00572 0.02764 D18 -3.09675 -0.00005 0.00000 -0.00677 -0.00677 -3.10352 D19 0.19383 0.00036 0.00000 -0.01390 -0.01383 0.18000 D20 -1.90859 0.00039 0.00000 -0.01601 -0.01613 -1.92472 D21 2.25204 0.00046 0.00000 -0.01305 -0.01298 2.23905 D22 -1.58178 0.00072 0.00000 0.02472 0.02472 -1.55706 D23 1.59135 0.00045 0.00000 0.02378 0.02378 1.61513 D24 -0.15172 0.00013 0.00000 0.00062 0.00062 -0.15110 D25 3.02140 -0.00014 0.00000 -0.00032 -0.00032 3.02109 D26 2.96944 0.00015 0.00000 -0.00070 -0.00070 2.96874 D27 -0.14062 -0.00011 0.00000 -0.00164 -0.00164 -0.14226 D28 1.46666 0.00027 0.00000 -0.01988 -0.01989 1.44677 D29 -1.64988 0.00040 0.00000 -0.01860 -0.01861 -1.66848 D30 -0.06216 0.00005 0.00000 -0.00247 -0.00247 -0.06463 D31 3.10448 0.00017 0.00000 -0.00119 -0.00118 3.10330 D32 3.10086 0.00002 0.00000 -0.00107 -0.00107 3.09980 D33 -0.01568 0.00014 0.00000 0.00021 0.00022 -0.01546 D34 0.02195 -0.00024 0.00000 -0.00408 -0.00407 0.01788 D35 -3.09279 -0.00021 0.00000 -0.00333 -0.00333 -3.09612 D36 3.13056 0.00004 0.00000 -0.00309 -0.00309 3.12747 D37 0.01581 0.00007 0.00000 -0.00234 -0.00234 0.01347 D38 0.29037 0.00019 0.00000 0.00870 0.00870 0.29907 D39 2.41742 0.00026 0.00000 0.01014 0.01014 2.42756 D40 -1.84755 0.00027 0.00000 0.01121 0.01122 -1.83634 D41 -2.87660 0.00017 0.00000 0.00799 0.00799 -2.86861 D42 -0.74955 0.00023 0.00000 0.00943 0.00943 -0.74013 D43 1.26866 0.00025 0.00000 0.01050 0.01050 1.27916 D44 -0.46278 -0.00003 0.00000 -0.00977 -0.00977 -0.47255 D45 1.64264 0.00001 0.00000 -0.01004 -0.01004 1.63260 D46 -2.61334 0.00001 0.00000 -0.01051 -0.01051 -2.62385 D47 -2.59504 -0.00009 0.00000 -0.01195 -0.01195 -2.60699 D48 -0.48963 -0.00004 0.00000 -0.01222 -0.01222 -0.50184 D49 1.53757 -0.00004 0.00000 -0.01269 -0.01269 1.52489 D50 1.65781 -0.00008 0.00000 -0.01262 -0.01262 1.64519 D51 -2.51996 -0.00004 0.00000 -0.01288 -0.01288 -2.53284 D52 -0.49276 -0.00003 0.00000 -0.01336 -0.01336 -0.50611 D53 0.37139 -0.00008 0.00000 0.00711 0.00711 0.37849 D54 -2.79392 -0.00020 0.00000 0.00591 0.00591 -2.78800 D55 -1.74590 -0.00017 0.00000 0.00753 0.00753 -1.73837 D56 1.37198 -0.00029 0.00000 0.00633 0.00633 1.37832 D57 2.51769 -0.00020 0.00000 0.00714 0.00714 2.52483 D58 -0.64761 -0.00032 0.00000 0.00594 0.00594 -0.64167 Item Value Threshold Converged? Maximum Force 0.001003 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.120699 0.001800 NO RMS Displacement 0.027939 0.001200 NO Predicted change in Energy=-2.121122D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863758 -0.943529 6.526645 2 6 0 -0.497296 -1.467253 6.865520 3 6 0 -1.155859 -0.505832 7.544412 4 6 0 -0.251786 0.682120 7.657369 5 8 0 0.975777 0.363120 7.043622 6 1 0 -0.817855 -2.465835 6.567357 7 1 0 -2.155293 -0.511182 7.977067 8 8 0 -0.359844 1.798249 8.130436 9 8 0 1.830669 -1.388458 5.937293 10 6 0 -2.676083 1.670666 3.725642 11 6 0 -1.334583 1.297352 3.323117 12 6 0 -0.291856 2.096380 3.601478 13 6 0 -0.441540 3.372774 4.342298 14 6 0 -1.751058 3.506496 5.103712 15 6 0 -2.876331 2.727773 4.529247 16 1 0 -3.507406 1.069498 3.330420 17 1 0 -1.215796 0.359154 2.761898 18 1 0 0.728312 1.852213 3.268066 19 1 0 0.408823 3.480978 5.069287 20 1 0 -1.595766 3.154666 6.164068 21 1 0 -3.886261 3.052472 4.820011 22 1 0 -2.033543 4.591416 5.162360 23 1 0 -0.345095 4.215058 3.601984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497194 0.000000 3 C 2.303537 1.348677 0.000000 4 C 2.272820 2.303716 1.497110 0.000000 5 O 1.409662 2.356254 2.355790 1.409027 0.000000 6 H 2.268677 1.090332 2.215963 3.379080 3.383332 7 H 3.377175 2.213270 1.089076 2.269255 3.382207 8 O 3.403923 3.504627 2.507160 1.217050 2.241571 9 O 1.216641 2.507436 3.504456 3.403318 2.241167 10 C 5.216331 4.944946 4.650939 4.723655 5.104386 11 C 4.485181 4.570854 4.593772 4.509623 4.478025 12 C 4.374140 4.836906 4.802576 4.295578 4.057024 13 C 5.010553 5.458536 5.080095 4.273794 4.285318 14 C 5.353945 5.423474 4.733926 4.092198 4.591263 15 C 5.608594 5.358752 4.744201 4.567065 5.172272 16 H 5.777128 5.290822 5.076334 5.428776 5.863938 17 H 4.493868 4.548815 4.860476 4.999925 4.810007 18 H 4.295680 5.046053 5.234273 4.647116 4.066136 19 H 4.680504 5.341582 4.946628 3.868873 3.733694 20 H 4.793321 4.802167 3.936765 3.185862 3.896046 21 H 6.437647 6.008087 5.247760 5.184455 5.984686 22 H 6.394626 6.478293 5.694422 4.968130 5.520293 23 H 6.051941 6.554578 6.203780 5.379266 5.331698 6 7 8 9 10 6 H 0.000000 7 H 2.756209 0.000000 8 O 4.564581 2.929271 0.000000 9 O 2.927867 4.562695 4.445596 0.000000 10 C 5.351542 4.806901 4.978298 5.878814 0.000000 11 C 4.995366 5.060001 4.930651 4.905743 1.449487 12 C 5.466894 5.423796 4.539269 4.701621 2.425117 13 C 6.259541 5.588703 4.103143 5.511467 2.875868 14 C 6.219475 4.955937 3.743614 6.122434 2.474877 15 C 5.946829 4.785205 4.490577 6.409509 1.342890 16 H 5.496365 5.090981 5.786050 6.429026 1.099410 17 H 4.756095 5.370114 5.623597 4.734789 2.186619 18 H 5.649912 6.006289 4.982935 4.340728 3.439803 19 H 6.254082 5.564819 3.576738 5.146502 3.820897 20 H 5.688394 4.127769 2.689605 5.694898 3.052091 21 H 6.551339 5.065855 4.996759 7.324852 2.138121 22 H 7.297719 5.828714 4.405964 7.161812 3.317800 23 H 7.324703 6.689956 5.133036 6.448799 3.452930 11 12 13 14 15 11 C 0.000000 12 C 1.342837 0.000000 13 C 2.478635 1.483375 0.000000 14 C 2.867801 2.524758 1.520681 0.000000 15 C 2.424426 2.817610 2.525705 1.484136 0.000000 16 H 2.184750 3.386403 3.965919 3.488306 2.141335 17 H 1.099678 2.139279 3.489848 3.959338 3.389875 18 H 2.136922 1.100692 2.198780 3.500503 3.917989 19 H 3.294965 2.136006 1.123983 2.160307 3.413386 20 H 3.404237 3.063824 2.167638 1.127943 2.120076 21 H 3.439796 3.913909 3.492406 2.201298 1.099968 22 H 3.836954 3.419800 2.166118 1.122626 2.141096 23 H 3.093519 2.119347 1.125527 2.175771 3.078797 16 17 18 19 20 16 H 0.000000 17 H 2.465620 0.000000 18 H 4.307881 2.502996 0.000000 19 H 4.916883 4.208231 2.449356 0.000000 20 H 4.003980 4.419731 3.935041 2.307250 0.000000 21 H 2.508904 4.315225 5.014323 4.323598 2.657686 22 H 4.234641 4.933859 4.326595 2.684565 1.805358 23 H 4.468613 4.041269 2.616627 1.805615 3.041855 21 22 23 21 H 0.000000 22 H 2.432717 0.000000 23 H 3.921103 2.329652 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.494439 -0.780174 0.129260 2 6 0 -2.431479 -0.346469 -1.302356 3 6 0 -1.878633 0.883095 -1.340638 4 6 0 -1.548737 1.285493 0.063137 5 8 0 -1.961701 0.252289 0.927605 6 1 0 -2.788933 -0.984666 -2.110908 7 1 0 -1.682758 1.538650 -2.187967 8 8 0 -1.020004 2.255461 0.573838 9 8 0 -2.889126 -1.775938 0.706228 10 6 0 2.501809 -0.679686 -1.366573 11 6 0 1.877782 -1.602915 -0.439616 12 6 0 1.785721 -1.300908 0.865576 13 6 0 2.285913 -0.021158 1.424546 14 6 0 2.524616 1.065598 0.387988 15 6 0 2.839937 0.558142 -0.970585 16 1 0 2.700285 -1.043649 -2.384826 17 1 0 1.515874 -2.559837 -0.842871 18 1 0 1.353932 -2.005547 1.592601 19 1 0 1.552306 0.362901 2.184583 20 1 0 1.599608 1.706244 0.309324 21 1 0 3.346402 1.264800 -1.644424 22 1 0 3.352064 1.736584 0.742100 23 1 0 3.242926 -0.236084 1.976582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1530514 0.4812164 0.4404921 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 430.8170266939 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 0.017932 0.005038 -0.000330 Ang= 2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.950415188448E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9980 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 0.000097443 -0.000005473 0.000099767 2 6 0.000157745 0.000152958 -0.000487459 3 6 0.000893541 -0.000670847 0.000594893 4 6 -0.000088781 0.000152437 -0.000127182 5 8 -0.000209002 0.000153534 -0.000283088 6 1 0.000196648 -0.000188082 0.000269265 7 1 -0.001188072 0.000670755 -0.000277860 8 8 0.000004291 -0.000101978 0.000052898 9 8 0.000016202 -0.000041200 0.000039811 10 6 -0.000044732 -0.000232476 -0.000000033 11 6 -0.000211816 0.000094496 -0.001312713 12 6 0.000259949 -0.000338108 0.000624693 13 6 -0.000032215 0.000159487 0.000082998 14 6 -0.000033632 -0.000221639 0.000119883 15 6 0.000491064 0.000553870 0.000120072 16 1 -0.000304365 0.000179654 -0.000066077 17 1 0.000041395 -0.000004002 -0.000015093 18 1 0.000076853 -0.000120218 0.000308629 19 1 0.000156395 0.000147191 -0.000164417 20 1 -0.000175357 0.000132873 0.000084250 21 1 0.000031714 -0.000534009 0.000649936 22 1 0.000116499 0.000051427 -0.000284505 23 1 -0.000251768 0.000009350 -0.000028664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312713 RMS 0.000351300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000925375 RMS 0.000245231 Search for a saddle point. Step number 62 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.18930 0.00055 0.00229 0.01349 0.01842 Eigenvalues --- 0.02002 0.02365 0.02845 0.03022 0.03461 Eigenvalues --- 0.03910 0.04181 0.04631 0.04749 0.05127 Eigenvalues --- 0.05630 0.06347 0.06844 0.07882 0.07892 Eigenvalues --- 0.08545 0.08933 0.09717 0.10887 0.11915 Eigenvalues --- 0.12073 0.13028 0.14395 0.14472 0.15625 Eigenvalues --- 0.17847 0.18271 0.21193 0.22961 0.24461 Eigenvalues --- 0.25398 0.29275 0.31476 0.31874 0.32350 Eigenvalues --- 0.32739 0.33042 0.35700 0.36153 0.36346 Eigenvalues --- 0.36614 0.37522 0.38309 0.39379 0.41126 Eigenvalues --- 0.41763 0.43590 0.45862 0.49193 0.56681 Eigenvalues --- 0.66466 0.74138 0.77898 0.84729 1.18543 Eigenvalues --- 1.20108 2.15571 8.73700 Eigenvectors required to have negative eigenvalues: D19 D20 D21 A15 A14 1 -0.51740 -0.46878 -0.41957 0.19486 -0.19265 D16 R10 A16 D29 D15 1 0.16904 0.16676 -0.14975 0.13366 0.12630 RFO step: Lambda0=1.320943478D-06 Lambda=-3.22438513D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02942985 RMS(Int)= 0.00021619 Iteration 2 RMS(Cart)= 0.00049750 RMS(Int)= 0.00001143 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82929 0.00003 0.00000 0.00004 0.00004 2.82933 R2 2.66387 -0.00002 0.00000 0.00001 0.00001 2.66388 R3 2.29912 0.00001 0.00000 0.00000 0.00000 2.29911 R4 2.54863 0.00033 0.00000 0.00008 0.00009 2.54872 R5 2.06043 0.00004 0.00000 -0.00001 -0.00001 2.06042 R6 2.82913 -0.00001 0.00000 -0.00007 -0.00007 2.82905 R7 2.05805 0.00091 0.00000 0.00012 0.00012 2.05817 R8 2.66267 -0.00008 0.00000 -0.00002 -0.00002 2.66265 R9 2.29989 -0.00007 0.00000 0.00000 0.00000 2.29989 R10 9.08373 -0.00017 0.00000 -0.12750 -0.12750 8.95623 R11 2.73913 0.00027 0.00000 -0.00024 -0.00024 2.73890 R12 2.53769 0.00033 0.00000 -0.00007 -0.00006 2.53763 R13 2.07758 0.00016 0.00000 0.00004 0.00004 2.07762 R14 2.53759 0.00033 0.00000 0.00011 0.00011 2.53771 R15 2.07809 0.00002 0.00000 0.00000 0.00000 2.07809 R16 2.80317 0.00023 0.00000 0.00027 0.00026 2.80344 R17 2.08001 0.00000 0.00000 0.00002 0.00002 2.08003 R18 2.87367 -0.00006 0.00000 0.00005 0.00005 2.87372 R19 2.12402 0.00003 0.00000 0.00005 0.00005 2.12407 R20 2.12694 0.00000 0.00000 0.00008 0.00008 2.12702 R21 2.80461 -0.00021 0.00000 -0.00024 -0.00024 2.80437 R22 2.13150 0.00001 0.00000 -0.00020 -0.00020 2.13130 R23 2.12146 0.00001 0.00000 0.00010 0.00010 2.12156 R24 2.07864 -0.00001 0.00000 0.00006 0.00006 2.07870 A1 1.88965 0.00000 0.00000 0.00009 0.00009 1.88974 A2 2.35208 -0.00002 0.00000 -0.00003 -0.00003 2.35205 A3 2.04146 0.00002 0.00000 -0.00006 -0.00006 2.04140 A4 1.88438 -0.00002 0.00000 -0.00011 -0.00011 1.88428 A5 2.12438 -0.00008 0.00000 -0.00016 -0.00016 2.12422 A6 2.27440 0.00010 0.00000 0.00027 0.00027 2.27466 A7 1.88468 -0.00012 0.00000 0.00008 0.00008 1.88476 A8 2.27128 0.00075 0.00000 0.00092 0.00092 2.27219 A9 2.12715 -0.00063 0.00000 -0.00093 -0.00094 2.12621 A10 1.88978 0.00010 0.00000 0.00007 0.00007 1.88984 A11 2.35098 -0.00009 0.00000 -0.00013 -0.00013 2.35084 A12 2.04237 -0.00001 0.00000 0.00008 0.00008 2.04244 A13 1.87587 0.00004 0.00000 -0.00002 -0.00002 1.87585 A14 1.31381 0.00035 0.00000 0.02739 0.02739 1.34121 A15 1.59924 0.00055 0.00000 0.00118 0.00119 1.60043 A16 1.41436 -0.00077 0.00000 -0.01799 -0.01799 1.39637 A17 1.72305 0.00016 0.00000 0.01797 0.01795 1.74101 A18 2.10241 -0.00007 0.00000 0.00078 0.00076 2.10317 A19 2.04785 0.00008 0.00000 0.00039 0.00036 2.04821 A20 2.13271 -0.00001 0.00000 -0.00119 -0.00114 2.13157 A21 2.10348 -0.00018 0.00000 -0.00033 -0.00032 2.10316 A22 2.05040 0.00014 0.00000 0.00008 0.00007 2.05047 A23 2.12889 0.00005 0.00000 0.00027 0.00027 2.12915 A24 2.13788 0.00005 0.00000 0.00030 0.00029 2.13817 A25 2.12341 0.00003 0.00000 0.00017 0.00017 2.12358 A26 2.02159 -0.00008 0.00000 -0.00047 -0.00047 2.02112 A27 1.99613 0.00002 0.00000 0.00093 0.00092 1.99704 A28 1.90658 -0.00002 0.00000 -0.00020 -0.00019 1.90639 A29 1.88261 0.00003 0.00000 -0.00068 -0.00068 1.88193 A30 1.89567 0.00003 0.00000 0.00048 0.00048 1.89615 A31 1.91487 -0.00006 0.00000 -0.00077 -0.00077 1.91410 A32 1.86352 -0.00001 0.00000 0.00020 0.00020 1.86372 A33 1.99651 0.00001 0.00000 0.00038 0.00038 1.99689 A34 1.90151 0.00007 0.00000 0.00004 0.00004 1.90154 A35 1.90480 -0.00009 0.00000 -0.00007 -0.00007 1.90473 A36 1.88031 0.00000 0.00000 0.00011 0.00011 1.88043 A37 1.91401 0.00000 0.00000 -0.00013 -0.00013 1.91387 A38 1.86187 0.00003 0.00000 -0.00038 -0.00038 1.86149 A39 2.13129 0.00017 0.00000 0.00042 0.00042 2.13171 A40 2.12641 -0.00011 0.00000 -0.00068 -0.00068 2.12573 A41 2.02521 -0.00006 0.00000 0.00023 0.00023 2.02543 D1 0.00598 -0.00011 0.00000 -0.00077 -0.00077 0.00521 D2 3.14108 0.00004 0.00000 -0.00177 -0.00178 3.13930 D3 -3.13928 -0.00007 0.00000 0.00015 0.00015 -3.13913 D4 -0.00418 0.00008 0.00000 -0.00085 -0.00085 -0.00503 D5 -0.02116 0.00014 0.00000 0.00286 0.00286 -0.01830 D6 3.12335 0.00012 0.00000 0.00212 0.00212 3.12547 D7 0.01090 0.00002 0.00000 -0.00153 -0.00153 0.00937 D8 -3.11773 -0.00016 0.00000 -0.00761 -0.00761 -3.12534 D9 -3.12345 -0.00014 0.00000 -0.00040 -0.00040 -3.12386 D10 0.03110 -0.00033 0.00000 -0.00648 -0.00649 0.02462 D11 -0.02437 0.00007 0.00000 0.00335 0.00335 -0.02102 D12 3.10415 -0.00004 0.00000 0.00438 0.00438 3.10853 D13 3.10555 0.00024 0.00000 0.00884 0.00883 3.11439 D14 -0.04912 0.00014 0.00000 0.00987 0.00987 -0.03925 D15 -1.69976 -0.00071 0.00000 0.02699 0.02699 -1.67277 D16 1.45635 -0.00093 0.00000 0.02017 0.02017 1.47653 D17 0.02764 -0.00013 0.00000 -0.00377 -0.00377 0.02387 D18 -3.10352 -0.00004 0.00000 -0.00459 -0.00459 -3.10811 D19 0.18000 0.00029 0.00000 -0.01075 -0.01076 0.16924 D20 -1.92472 0.00040 0.00000 -0.01243 -0.01250 -1.93722 D21 2.23905 0.00049 0.00000 -0.00808 -0.00801 2.23105 D22 -1.55706 0.00062 0.00000 0.02441 0.02441 -1.53265 D23 1.61513 0.00039 0.00000 0.02379 0.02379 1.63892 D24 -0.15110 0.00006 0.00000 0.00414 0.00414 -0.14696 D25 3.02109 -0.00017 0.00000 0.00352 0.00352 3.02461 D26 2.96874 0.00014 0.00000 0.00338 0.00338 2.97212 D27 -0.14226 -0.00010 0.00000 0.00276 0.00276 -0.13950 D28 1.44677 0.00032 0.00000 -0.01019 -0.01021 1.43657 D29 -1.66848 0.00042 0.00000 -0.00860 -0.00862 -1.67710 D30 -0.06463 0.00012 0.00000 -0.00065 -0.00065 -0.06528 D31 3.10330 0.00022 0.00000 0.00093 0.00094 3.10424 D32 3.09980 0.00004 0.00000 0.00013 0.00013 3.09993 D33 -0.01546 0.00014 0.00000 0.00171 0.00172 -0.01374 D34 0.01788 -0.00023 0.00000 -0.00241 -0.00241 0.01547 D35 -3.09612 -0.00016 0.00000 -0.00210 -0.00210 -3.09822 D36 3.12747 0.00002 0.00000 -0.00176 -0.00177 3.12571 D37 0.01347 0.00009 0.00000 -0.00146 -0.00146 0.01201 D38 0.29907 0.00022 0.00000 -0.00239 -0.00238 0.29669 D39 2.42756 0.00026 0.00000 -0.00127 -0.00127 2.42629 D40 -1.83634 0.00026 0.00000 -0.00150 -0.00150 -1.83784 D41 -2.86861 0.00016 0.00000 -0.00267 -0.00267 -2.87128 D42 -0.74013 0.00020 0.00000 -0.00155 -0.00155 -0.74168 D43 1.27916 0.00020 0.00000 -0.00179 -0.00178 1.27738 D44 -0.47255 -0.00006 0.00000 0.00545 0.00545 -0.46709 D45 1.63260 -0.00001 0.00000 0.00588 0.00588 1.63849 D46 -2.62385 0.00001 0.00000 0.00541 0.00541 -2.61844 D47 -2.60699 -0.00007 0.00000 0.00471 0.00471 -2.60228 D48 -0.50184 -0.00002 0.00000 0.00514 0.00514 -0.49670 D49 1.52489 0.00000 0.00000 0.00467 0.00467 1.52956 D50 1.64519 -0.00005 0.00000 0.00463 0.00463 1.64982 D51 -2.53284 0.00000 0.00000 0.00506 0.00506 -2.52778 D52 -0.50611 0.00002 0.00000 0.00459 0.00459 -0.50152 D53 0.37849 -0.00009 0.00000 -0.00414 -0.00414 0.37435 D54 -2.78800 -0.00018 0.00000 -0.00565 -0.00566 -2.79366 D55 -1.73837 -0.00018 0.00000 -0.00452 -0.00452 -1.74290 D56 1.37832 -0.00027 0.00000 -0.00603 -0.00604 1.37228 D57 2.52483 -0.00021 0.00000 -0.00407 -0.00407 2.52076 D58 -0.64167 -0.00030 0.00000 -0.00558 -0.00558 -0.64725 Item Value Threshold Converged? Maximum Force 0.000925 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.130182 0.001800 NO RMS Displacement 0.029197 0.001200 NO Predicted change in Energy=-1.581885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870711 -0.942193 6.528445 2 6 0 -0.507118 -1.435376 6.844692 3 6 0 -1.152875 -0.461775 7.518599 4 6 0 -0.222256 0.703227 7.652554 5 8 0 1.005400 0.359476 7.052540 6 1 0 -0.846667 -2.424441 6.536037 7 1 0 -2.160555 -0.442293 7.931423 8 8 0 -0.309741 1.817749 8.133587 9 8 0 1.835496 -1.406965 5.951049 10 6 0 -2.680566 1.662844 3.717138 11 6 0 -1.338005 1.290869 3.317369 12 6 0 -0.294876 2.083760 3.611608 13 6 0 -0.445623 3.352827 4.364973 14 6 0 -1.760974 3.485432 5.116517 15 6 0 -2.883695 2.713091 4.528916 16 1 0 -3.511405 1.067152 3.312659 17 1 0 -1.218535 0.359127 2.745642 18 1 0 0.726934 1.840365 3.282657 19 1 0 0.399374 3.449695 5.099811 20 1 0 -1.615100 3.127583 6.176082 21 1 0 -3.895008 3.035212 4.817859 22 1 0 -2.041194 4.570773 5.179141 23 1 0 -0.339637 4.202157 3.634006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497215 0.000000 3 C 2.303498 1.348722 0.000000 4 C 2.272797 2.303781 1.497071 0.000000 5 O 1.409667 2.356354 2.355804 1.409014 0.000000 6 H 2.268590 1.090326 2.216134 3.379172 3.383359 7 H 3.377398 2.213832 1.089139 2.268697 3.382091 8 O 3.404002 3.504715 2.507052 1.217048 2.241610 9 O 1.216639 2.507437 3.504420 3.403289 2.241129 10 C 5.225058 4.909627 4.615079 4.738318 5.139068 11 C 4.491770 4.534842 4.555915 4.514870 4.506722 12 C 4.361527 4.783534 4.741359 4.270877 4.062497 13 C 4.986035 5.392558 4.999675 4.228294 4.276522 14 C 5.340708 5.364056 4.660496 4.066916 4.601370 15 C 5.608456 5.312317 4.691877 4.569456 5.199349 16 H 5.794971 5.269123 5.058678 5.457622 5.906695 17 H 4.513090 4.530846 4.843481 5.018841 4.847190 18 H 4.277668 4.994142 5.174624 4.614114 4.059876 19 H 4.642395 5.265953 4.853824 3.800791 3.705384 20 H 4.781892 4.742916 3.859986 3.161880 3.911216 21 H 6.438783 5.964227 5.200212 5.192568 6.013930 22 H 6.379075 6.418822 5.620383 4.938038 5.525068 23 H 6.025534 6.489864 6.124025 5.329636 5.316173 6 7 8 9 10 6 H 0.000000 7 H 2.757230 0.000000 8 O 4.564716 2.928168 0.000000 9 O 2.927706 4.562992 4.445705 0.000000 10 C 5.292946 4.739432 5.014961 5.899907 0.000000 11 C 4.940117 4.996992 4.952866 4.928051 1.449362 12 C 5.401909 5.340646 4.529821 4.711329 2.424835 13 C 6.184754 5.483019 4.071533 5.511331 2.875883 14 C 6.146347 4.848751 3.740315 6.129159 2.475023 15 C 5.879817 4.696427 4.518907 6.424024 1.342857 16 H 5.448139 5.043432 5.835700 6.455363 1.099429 17 H 4.717375 5.331229 5.655390 4.766636 2.186553 18 H 5.590104 5.929515 4.960517 4.346766 3.439672 19 H 6.174207 5.451498 3.517086 5.135582 3.819772 20 H 5.616496 4.015315 2.692852 5.702576 3.054028 21 H 6.484776 4.979523 5.032932 7.338646 2.137721 22 H 7.225031 5.720151 4.393839 7.166444 3.316972 23 H 7.251942 6.584410 5.092399 6.446870 3.454703 11 12 13 14 15 11 C 0.000000 12 C 1.342897 0.000000 13 C 2.479010 1.483514 0.000000 14 C 2.869136 2.525644 1.520707 0.000000 15 C 2.424813 2.817711 2.525932 1.484010 0.000000 16 H 2.184888 3.386580 3.966194 3.487978 2.140658 17 H 1.099676 2.139486 3.490253 3.960943 3.390276 18 H 2.137083 1.100702 2.198599 3.501281 3.918093 19 H 3.294862 2.136003 1.124007 2.160708 3.412777 20 H 3.409185 3.067423 2.167609 1.127836 2.119974 21 H 3.439835 3.914238 3.493457 2.201362 1.100002 22 H 3.836462 3.419360 2.166127 1.122680 2.140930 23 H 3.093961 2.118988 1.125569 2.175255 3.080651 16 17 18 19 20 16 H 0.000000 17 H 2.465778 0.000000 18 H 4.308396 2.503458 0.000000 19 H 4.915752 4.208485 2.449344 0.000000 20 H 4.005064 4.426006 3.938776 2.306560 0.000000 21 H 2.507197 4.314976 5.014664 4.323542 2.655426 22 H 4.233277 4.933218 4.326004 2.686909 1.805061 23 H 4.471200 4.041105 2.615163 1.805802 3.040340 21 22 23 21 H 0.000000 22 H 2.434153 0.000000 23 H 3.924785 2.327792 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.496694 -0.773669 0.128616 2 6 0 -2.374155 -0.393081 -1.314224 3 6 0 -1.815070 0.832801 -1.374962 4 6 0 -1.542465 1.286525 0.025411 5 8 0 -1.991420 0.285540 0.909599 6 1 0 -2.700518 -1.060126 -2.112566 7 1 0 -1.576239 1.454407 -2.236813 8 8 0 -1.034879 2.275284 0.521313 9 8 0 -2.918395 -1.746544 0.725183 10 6 0 2.523145 -0.740708 -1.320991 11 6 0 1.885827 -1.625135 -0.365866 12 6 0 1.764012 -1.263801 0.921757 13 6 0 2.246127 0.043066 1.432128 14 6 0 2.506103 1.082376 0.352870 15 6 0 2.848926 0.515233 -0.974950 16 1 0 2.743029 -1.148191 -2.318164 17 1 0 1.538613 -2.602154 -0.732151 18 1 0 1.319908 -1.936523 1.671264 19 1 0 1.493558 0.457962 2.156623 20 1 0 1.583282 1.718440 0.227019 21 1 0 3.364169 1.193144 -1.671345 22 1 0 3.326324 1.769191 0.693362 23 1 0 3.190890 -0.142043 2.015278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1540195 0.4834411 0.4421272 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 431.1337137195 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 0.016871 0.005347 0.000339 Ang= 2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.950649037152E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -V/T= 0.9980 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 0.000087684 -0.000052992 0.000105812 2 6 0.000136732 0.000239865 -0.000430928 3 6 0.000731840 -0.000601433 0.000333722 4 6 -0.000038318 0.000097674 -0.000118366 5 8 -0.000164212 0.000149941 -0.000182055 6 1 0.000168311 -0.000187787 0.000278805 7 1 -0.001052013 0.000521920 -0.000129345 8 8 -0.000028946 -0.000056404 0.000010025 9 8 0.000022422 -0.000037569 0.000033854 10 6 -0.000215061 -0.000180479 -0.000152955 11 6 -0.000094417 0.000197650 -0.001170432 12 6 0.000185456 -0.000297420 0.000680551 13 6 -0.000049471 0.000085927 -0.000052959 14 6 0.000019945 -0.000199976 0.000083886 15 6 0.000503346 0.000431283 0.000253890 16 1 -0.000276808 0.000108852 -0.000101135 17 1 0.000058143 -0.000015135 0.000009961 18 1 0.000061678 -0.000115584 0.000255726 19 1 0.000123933 0.000170978 -0.000153742 20 1 -0.000146897 0.000134645 0.000128376 21 1 0.000047000 -0.000458976 0.000621634 22 1 0.000119621 0.000045640 -0.000289525 23 1 -0.000199969 0.000019379 -0.000014801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170432 RMS 0.000310767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000881521 RMS 0.000232775 Search for a saddle point. Step number 63 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 59 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.18927 0.00040 0.00221 0.01349 0.01842 Eigenvalues --- 0.02004 0.02366 0.02846 0.03023 0.03463 Eigenvalues --- 0.03912 0.04181 0.04631 0.04750 0.05128 Eigenvalues --- 0.05634 0.06347 0.06841 0.07882 0.07893 Eigenvalues --- 0.08543 0.08930 0.09713 0.10878 0.11914 Eigenvalues --- 0.12073 0.13029 0.14394 0.14468 0.15627 Eigenvalues --- 0.17846 0.18269 0.21197 0.22974 0.24456 Eigenvalues --- 0.25395 0.29275 0.31476 0.31875 0.32350 Eigenvalues --- 0.32740 0.33043 0.35703 0.36152 0.36347 Eigenvalues --- 0.36616 0.37522 0.38307 0.39389 0.41123 Eigenvalues --- 0.41764 0.43595 0.45864 0.49193 0.56671 Eigenvalues --- 0.66464 0.74147 0.77899 0.84722 1.18543 Eigenvalues --- 1.20108 2.15456 8.73523 Eigenvectors required to have negative eigenvalues: D19 D20 D21 A14 A15 1 -0.51751 -0.46640 -0.41666 -0.19670 0.19460 R10 D16 A16 D29 D15 1 0.18154 0.16631 -0.14730 0.13555 0.12242 RFO step: Lambda0=1.281066917D-06 Lambda=-3.67086914D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03768181 RMS(Int)= 0.00030057 Iteration 2 RMS(Cart)= 0.00066478 RMS(Int)= 0.00001509 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82933 0.00003 0.00000 -0.00016 -0.00016 2.82916 R2 2.66388 0.00000 0.00000 0.00017 0.00017 2.66405 R3 2.29911 0.00002 0.00000 0.00000 0.00000 2.29911 R4 2.54872 0.00022 0.00000 -0.00021 -0.00021 2.54850 R5 2.06042 0.00004 0.00000 0.00000 0.00000 2.06041 R6 2.82905 -0.00001 0.00000 -0.00004 -0.00004 2.82902 R7 2.05817 0.00084 0.00000 0.00032 0.00032 2.05850 R8 2.66265 -0.00008 0.00000 -0.00011 -0.00011 2.66254 R9 2.29989 -0.00005 0.00000 0.00005 0.00005 2.29994 R10 8.95623 -0.00014 0.00000 -0.19947 -0.19947 8.75676 R11 2.73890 0.00031 0.00000 -0.00007 -0.00007 2.73883 R12 2.53763 0.00039 0.00000 -0.00010 -0.00009 2.53754 R13 2.07762 0.00019 0.00000 0.00019 0.00019 2.07781 R14 2.53771 0.00025 0.00000 -0.00034 -0.00033 2.53738 R15 2.07809 0.00001 0.00000 0.00008 0.00008 2.07816 R16 2.80344 0.00010 0.00000 -0.00063 -0.00063 2.80280 R17 2.08003 0.00001 0.00000 0.00016 0.00016 2.08018 R18 2.87372 -0.00008 0.00000 0.00032 0.00031 2.87403 R19 2.12407 0.00001 0.00000 0.00050 0.00050 2.12456 R20 2.12702 0.00001 0.00000 0.00015 0.00015 2.12717 R21 2.80437 -0.00014 0.00000 -0.00011 -0.00012 2.80425 R22 2.13130 0.00006 0.00000 -0.00003 -0.00003 2.13127 R23 2.12156 0.00000 0.00000 0.00025 0.00025 2.12181 R24 2.07870 -0.00001 0.00000 0.00016 0.00016 2.07886 A1 1.88974 -0.00001 0.00000 -0.00013 -0.00013 1.88960 A2 2.35205 -0.00001 0.00000 0.00026 0.00026 2.35231 A3 2.04140 0.00002 0.00000 -0.00012 -0.00012 2.04127 A4 1.88428 0.00001 0.00000 0.00017 0.00017 1.88444 A5 2.12422 -0.00007 0.00000 0.00001 0.00001 2.12423 A6 2.27466 0.00006 0.00000 -0.00018 -0.00018 2.27448 A7 1.88476 -0.00011 0.00000 -0.00003 -0.00003 1.88473 A8 2.27219 0.00070 0.00000 0.00045 0.00045 2.27264 A9 2.12621 -0.00058 0.00000 -0.00041 -0.00041 2.12581 A10 1.88984 0.00010 0.00000 0.00001 0.00001 1.88985 A11 2.35084 -0.00010 0.00000 -0.00014 -0.00014 2.35071 A12 2.04244 0.00000 0.00000 0.00013 0.00013 2.04257 A13 1.87585 0.00002 0.00000 0.00003 0.00003 1.87588 A14 1.34121 0.00040 0.00000 0.02889 0.02889 1.37009 A15 1.60043 0.00054 0.00000 0.00744 0.00744 1.60787 A16 1.39637 -0.00072 0.00000 -0.02205 -0.02205 1.37432 A17 1.74101 0.00010 0.00000 0.01465 0.01463 1.75564 A18 2.10317 -0.00018 0.00000 0.00054 0.00053 2.10371 A19 2.04821 0.00008 0.00000 -0.00079 -0.00084 2.04737 A20 2.13157 0.00010 0.00000 0.00027 0.00032 2.13189 A21 2.10316 -0.00010 0.00000 0.00020 0.00018 2.10334 A22 2.05047 0.00011 0.00000 -0.00005 -0.00005 2.05043 A23 2.12915 0.00000 0.00000 -0.00011 -0.00010 2.12905 A24 2.13817 0.00008 0.00000 0.00112 0.00110 2.13927 A25 2.12358 -0.00001 0.00000 -0.00067 -0.00066 2.12292 A26 2.02112 -0.00007 0.00000 -0.00044 -0.00043 2.02070 A27 1.99704 0.00000 0.00000 0.00240 0.00236 1.99941 A28 1.90639 0.00001 0.00000 -0.00016 -0.00015 1.90624 A29 1.88193 0.00003 0.00000 -0.00096 -0.00094 1.88099 A30 1.89615 0.00000 0.00000 -0.00015 -0.00014 1.89601 A31 1.91410 -0.00002 0.00000 -0.00093 -0.00092 1.91318 A32 1.86372 -0.00002 0.00000 -0.00038 -0.00039 1.86333 A33 1.99689 0.00003 0.00000 0.00195 0.00190 1.99879 A34 1.90154 0.00006 0.00000 0.00012 0.00013 1.90167 A35 1.90473 -0.00011 0.00000 -0.00083 -0.00081 1.90392 A36 1.88043 0.00001 0.00000 0.00038 0.00039 1.88082 A37 1.91387 -0.00002 0.00000 -0.00112 -0.00111 1.91277 A38 1.86149 0.00003 0.00000 -0.00064 -0.00064 1.86085 A39 2.13171 0.00016 0.00000 0.00165 0.00162 2.13333 A40 2.12573 -0.00005 0.00000 0.00014 0.00016 2.12589 A41 2.02543 -0.00011 0.00000 -0.00177 -0.00175 2.02368 D1 0.00521 -0.00011 0.00000 -0.00020 -0.00020 0.00500 D2 3.13930 0.00007 0.00000 -0.00039 -0.00039 3.13891 D3 -3.13913 -0.00009 0.00000 -0.00007 -0.00007 -3.13920 D4 -0.00503 0.00009 0.00000 -0.00026 -0.00026 -0.00529 D5 -0.01830 0.00013 0.00000 0.00126 0.00126 -0.01704 D6 3.12547 0.00011 0.00000 0.00115 0.00115 3.12663 D7 0.00937 0.00005 0.00000 -0.00088 -0.00088 0.00849 D8 -3.12534 -0.00007 0.00000 -0.00341 -0.00341 -3.12875 D9 -3.12386 -0.00016 0.00000 -0.00067 -0.00067 -3.12453 D10 0.02462 -0.00027 0.00000 -0.00320 -0.00320 0.02142 D11 -0.02102 0.00003 0.00000 0.00169 0.00169 -0.01933 D12 3.10853 -0.00005 0.00000 0.00215 0.00215 3.11068 D13 3.11439 0.00014 0.00000 0.00396 0.00396 3.11835 D14 -0.03925 0.00006 0.00000 0.00443 0.00443 -0.03483 D15 -1.67277 -0.00075 0.00000 0.02944 0.02944 -1.64332 D16 1.47653 -0.00088 0.00000 0.02661 0.02661 1.50314 D17 0.02387 -0.00010 0.00000 -0.00178 -0.00178 0.02209 D18 -3.10811 -0.00003 0.00000 -0.00215 -0.00215 -3.11026 D19 0.16924 0.00023 0.00000 -0.00996 -0.01002 0.15921 D20 -1.93722 0.00047 0.00000 -0.01067 -0.01069 -1.94791 D21 2.23105 0.00044 0.00000 -0.00736 -0.00727 2.22377 D22 -1.53265 0.00053 0.00000 0.02822 0.02821 -1.50444 D23 1.63892 0.00032 0.00000 0.02688 0.02687 1.66579 D24 -0.14696 0.00003 0.00000 0.00693 0.00693 -0.14003 D25 3.02461 -0.00018 0.00000 0.00559 0.00559 3.03020 D26 2.97212 0.00011 0.00000 0.00773 0.00773 2.97984 D27 -0.13950 -0.00010 0.00000 0.00639 0.00639 -0.13311 D28 1.43657 0.00039 0.00000 -0.00147 -0.00148 1.43508 D29 -1.67710 0.00044 0.00000 -0.00257 -0.00258 -1.67968 D30 -0.06528 0.00015 0.00000 0.00315 0.00316 -0.06212 D31 3.10424 0.00020 0.00000 0.00206 0.00206 3.10630 D32 3.09993 0.00006 0.00000 0.00234 0.00234 3.10227 D33 -0.01374 0.00011 0.00000 0.00124 0.00124 -0.01250 D34 0.01547 -0.00022 0.00000 -0.00296 -0.00296 0.01251 D35 -3.09822 -0.00013 0.00000 -0.00332 -0.00332 -3.10154 D36 3.12571 0.00000 0.00000 -0.00156 -0.00156 3.12415 D37 0.01201 0.00009 0.00000 -0.00192 -0.00192 0.01009 D38 0.29669 0.00025 0.00000 -0.00983 -0.00984 0.28685 D39 2.42629 0.00026 0.00000 -0.00848 -0.00849 2.41780 D40 -1.83784 0.00025 0.00000 -0.00953 -0.00953 -1.84738 D41 -2.87128 0.00016 0.00000 -0.00950 -0.00950 -2.88078 D42 -0.74168 0.00017 0.00000 -0.00815 -0.00815 -0.74983 D43 1.27738 0.00016 0.00000 -0.00920 -0.00920 1.26818 D44 -0.46709 -0.00008 0.00000 0.01839 0.01839 -0.44870 D45 1.63849 0.00000 0.00000 0.02026 0.02026 1.65874 D46 -2.61844 0.00001 0.00000 0.01911 0.01911 -2.59933 D47 -2.60228 -0.00009 0.00000 0.01706 0.01706 -2.58522 D48 -0.49670 -0.00001 0.00000 0.01893 0.01893 -0.47777 D49 1.52956 -0.00001 0.00000 0.01778 0.01779 1.54735 D50 1.64982 -0.00005 0.00000 0.01812 0.01812 1.66794 D51 -2.52778 0.00003 0.00000 0.01999 0.01998 -2.50780 D52 -0.50152 0.00003 0.00000 0.01884 0.01884 -0.48268 D53 0.37435 -0.00010 0.00000 -0.01587 -0.01587 0.35848 D54 -2.79366 -0.00014 0.00000 -0.01480 -0.01481 -2.80847 D55 -1.74290 -0.00020 0.00000 -0.01756 -0.01756 -1.76045 D56 1.37228 -0.00024 0.00000 -0.01649 -0.01649 1.35579 D57 2.52076 -0.00023 0.00000 -0.01642 -0.01643 2.50433 D58 -0.64725 -0.00027 0.00000 -0.01536 -0.01536 -0.66261 Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.156864 0.001800 NO RMS Displacement 0.037422 0.001200 NO Predicted change in Energy=-1.864787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874997 -0.930626 6.524688 2 6 0 -0.521505 -1.389514 6.808584 3 6 0 -1.155846 -0.403892 7.475600 4 6 0 -0.197958 0.735026 7.638324 5 8 0 1.032259 0.363839 7.060447 6 1 0 -0.880220 -2.367247 6.485834 7 1 0 -2.172161 -0.359284 7.865101 8 8 0 -0.266076 1.847440 8.127375 9 8 0 1.839473 -1.416564 5.964458 10 6 0 -2.683078 1.645644 3.718772 11 6 0 -1.340246 1.278397 3.315683 12 6 0 -0.296633 2.064702 3.624720 13 6 0 -0.445771 3.323425 4.394910 14 6 0 -1.767714 3.458996 5.134597 15 6 0 -2.887691 2.687563 4.540761 16 1 0 -3.512913 1.052440 3.308339 17 1 0 -1.220772 0.355201 2.730183 18 1 0 0.725728 1.822875 3.296050 19 1 0 0.392496 3.403015 5.139864 20 1 0 -1.631230 3.105110 6.196723 21 1 0 -3.899425 3.004777 4.833945 22 1 0 -2.046978 4.545046 5.191354 23 1 0 -0.324651 4.181924 3.676996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497128 0.000000 3 C 2.303477 1.348610 0.000000 4 C 2.272844 2.303654 1.497052 0.000000 5 O 1.409756 2.356240 2.355752 1.408956 0.000000 6 H 2.268518 1.090324 2.215935 3.379026 3.383281 7 H 3.377619 2.214106 1.089310 2.268572 3.382112 8 O 3.404161 3.504615 2.506990 1.217076 2.241670 9 O 1.216638 2.507489 3.504425 3.403277 2.241121 10 C 5.212507 4.840612 4.543875 4.729475 5.158832 11 C 4.481607 4.470844 4.490993 4.503921 4.526418 12 C 4.330649 4.703102 4.654190 4.229278 4.057476 13 C 4.937341 5.295598 4.887511 4.157037 4.248389 14 C 5.308961 5.278572 4.558134 4.019054 4.596601 15 C 5.584361 5.231101 4.601051 4.543343 5.207161 16 H 5.790613 5.211849 5.004272 5.462458 5.933892 17 H 4.521490 4.490697 4.806186 5.027949 4.881333 18 H 4.245958 4.920664 5.095827 4.570772 4.048880 19 H 4.575041 5.156390 4.727111 3.702581 3.651647 20 H 4.761922 4.669851 3.764919 3.122463 3.918515 21 H 6.414134 5.883820 5.111223 5.168865 6.021077 22 H 6.348126 6.337310 5.523033 4.891093 5.518850 23 H 5.973832 6.394256 6.012486 5.252549 5.278893 6 7 8 9 10 6 H 0.000000 7 H 2.757427 0.000000 8 O 4.564583 2.927725 0.000000 9 O 2.927860 4.563277 4.445815 0.000000 10 C 5.197136 4.633877 5.031739 5.905395 0.000000 11 C 4.853061 4.906249 4.962865 4.938567 1.449327 12 C 5.307421 5.232030 4.507997 4.707073 2.424783 13 C 6.078196 5.346493 4.017726 5.491204 2.877092 14 C 6.046371 4.711527 3.716012 6.121402 2.476026 15 C 5.776189 4.565796 4.521335 6.420036 1.342807 16 H 5.359273 4.955265 5.864902 6.465213 1.099532 17 H 4.651087 5.270959 5.680484 4.792159 2.186524 18 H 5.505535 5.834021 4.932137 4.342211 3.439486 19 H 6.060311 5.306531 3.432019 5.099220 3.816676 20 H 5.531211 3.883054 2.678207 5.704845 3.062135 21 H 6.379889 4.846468 5.038584 7.332207 2.137838 22 H 7.128590 5.587221 4.366796 7.158421 3.313556 23 H 7.147718 6.447951 5.025845 6.423315 3.463617 11 12 13 14 15 11 C 0.000000 12 C 1.342724 0.000000 13 C 2.479306 1.483178 0.000000 14 C 2.871618 2.527423 1.520872 0.000000 15 C 2.425109 2.817919 2.527562 1.483947 0.000000 16 H 2.184397 3.386624 3.968043 3.488904 2.140886 17 H 1.099716 2.139304 3.490315 3.964076 3.390682 18 H 2.136607 1.100784 2.198079 3.503484 3.918391 19 H 3.293028 2.135800 1.124270 2.160942 3.410341 20 H 3.423733 3.078766 2.167835 1.127819 2.120201 21 H 3.440189 3.914852 3.495999 2.200204 1.100084 22 H 3.832572 3.416161 2.165767 1.122815 2.140166 23 H 3.097168 2.118053 1.125651 2.174777 3.090045 16 17 18 19 20 16 H 0.000000 17 H 2.464612 0.000000 18 H 4.308108 2.502625 0.000000 19 H 4.912423 4.206943 2.451027 0.000000 20 H 4.012100 4.443802 3.951364 2.302426 0.000000 21 H 2.507685 4.315234 5.015381 4.321199 2.648007 22 H 4.230012 4.928973 4.323226 2.694053 1.804724 23 H 4.482699 4.042684 2.610273 1.805818 3.035737 21 22 23 21 H 0.000000 22 H 2.435514 0.000000 23 H 3.937412 2.321971 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491041 -0.763851 0.126095 2 6 0 -2.296096 -0.444522 -1.323532 3 6 0 -1.727907 0.775627 -1.408063 4 6 0 -1.522509 1.287368 -0.016267 5 8 0 -2.018250 0.325404 0.885966 6 1 0 -2.586661 -1.143337 -2.108412 7 1 0 -1.441094 1.358835 -2.282251 8 8 0 -1.036235 2.295409 0.461924 9 8 0 -2.946798 -1.709190 0.741583 10 6 0 2.530983 -0.802186 -1.269625 11 6 0 1.883147 -1.647543 -0.286655 12 6 0 1.729456 -1.226734 0.979127 13 6 0 2.188372 0.106742 1.438534 14 6 0 2.477871 1.095567 0.319844 15 6 0 2.842602 0.470449 -0.975647 16 1 0 2.769783 -1.253000 -2.243643 17 1 0 1.553703 -2.644679 -0.613093 18 1 0 1.273870 -1.867750 1.749365 19 1 0 1.411541 0.551353 2.118854 20 1 0 1.563534 1.733308 0.148818 21 1 0 3.363640 1.120550 -1.694029 22 1 0 3.297294 1.790139 0.646692 23 1 0 3.115384 -0.043896 2.059055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1559963 0.4898905 0.4471713 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 431.9700614150 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 0.017792 0.006253 0.001041 Ang= 2.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.950892040272E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9980 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 0.000118306 -0.000046556 0.000146272 2 6 0.000143560 0.000068801 -0.000475097 3 6 0.000513609 -0.000465854 0.000387435 4 6 -0.000042083 0.000075926 -0.000093786 5 8 -0.000094619 0.000174548 -0.000158594 6 1 0.000154689 -0.000197641 0.000256154 7 1 -0.000899719 0.000467018 -0.000118590 8 8 -0.000038283 -0.000050625 -0.000014240 9 8 0.000003372 -0.000024683 0.000029652 10 6 -0.000214777 -0.000203314 -0.000218263 11 6 -0.000257695 0.000144053 -0.001073737 12 6 0.000331757 -0.000356730 0.000683166 13 6 -0.000075205 0.000290517 0.000017477 14 6 0.000097952 -0.000279840 0.000014968 15 6 0.000567825 0.000478403 0.000261005 16 1 -0.000295470 0.000172586 -0.000038659 17 1 0.000048549 -0.000021497 0.000027375 18 1 0.000072128 -0.000059214 0.000211577 19 1 0.000059527 0.000148723 -0.000226570 20 1 -0.000123607 0.000107786 0.000107011 21 1 0.000011689 -0.000494189 0.000531895 22 1 0.000085094 0.000035950 -0.000258324 23 1 -0.000166600 0.000035831 0.000001873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073737 RMS 0.000294296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836604 RMS 0.000229094 Search for a saddle point. Step number 64 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 60 61 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.18059 0.00038 0.00494 0.01330 0.01710 Eigenvalues --- 0.01982 0.02294 0.02819 0.02927 0.03451 Eigenvalues --- 0.03905 0.04180 0.04631 0.04742 0.05116 Eigenvalues --- 0.05562 0.06345 0.06832 0.07807 0.07892 Eigenvalues --- 0.08271 0.08769 0.09379 0.10603 0.11647 Eigenvalues --- 0.12074 0.12986 0.14276 0.14432 0.15616 Eigenvalues --- 0.17803 0.18256 0.21233 0.23030 0.24384 Eigenvalues --- 0.25328 0.29265 0.31476 0.31875 0.32303 Eigenvalues --- 0.32738 0.33044 0.35709 0.36151 0.36348 Eigenvalues --- 0.36597 0.37506 0.38272 0.39405 0.41098 Eigenvalues --- 0.41765 0.43594 0.45799 0.49189 0.56381 Eigenvalues --- 0.66170 0.74145 0.77896 0.84610 1.18535 Eigenvalues --- 1.20108 2.11904 8.73091 Eigenvectors required to have negative eigenvalues: D19 D20 D21 A14 A15 1 -0.48655 -0.42692 -0.38495 -0.24092 0.20548 R10 D29 D16 D28 A16 1 0.17375 0.16449 0.15600 0.12788 -0.10895 RFO step: Lambda0=1.554705349D-06 Lambda=-3.06351362D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02135786 RMS(Int)= 0.00011051 Iteration 2 RMS(Cart)= 0.00026787 RMS(Int)= 0.00001265 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82916 0.00007 0.00000 0.00006 0.00006 2.82923 R2 2.66405 0.00002 0.00000 -0.00012 -0.00012 2.66393 R3 2.29911 0.00000 0.00000 0.00000 0.00000 2.29911 R4 2.54850 0.00035 0.00000 0.00019 0.00020 2.54870 R5 2.06041 0.00005 0.00000 0.00001 0.00001 2.06042 R6 2.82902 -0.00001 0.00000 -0.00008 -0.00008 2.82894 R7 2.05850 0.00070 0.00000 0.00013 0.00013 2.05863 R8 2.66254 -0.00006 0.00000 -0.00012 -0.00012 2.66242 R9 2.29994 -0.00005 0.00000 0.00005 0.00005 2.29999 R10 8.75676 -0.00005 0.00000 -0.06425 -0.06425 8.69250 R11 2.73883 0.00025 0.00000 -0.00007 -0.00007 2.73877 R12 2.53754 0.00030 0.00000 0.00016 0.00016 2.53770 R13 2.07781 0.00014 0.00000 0.00003 0.00003 2.07784 R14 2.53738 0.00042 0.00000 0.00020 0.00020 2.53758 R15 2.07816 0.00001 0.00000 -0.00002 -0.00002 2.07814 R16 2.80280 0.00019 0.00000 0.00012 0.00012 2.80292 R17 2.08018 0.00002 0.00000 0.00000 0.00000 2.08018 R18 2.87403 -0.00014 0.00000 -0.00019 -0.00019 2.87384 R19 2.12456 -0.00010 0.00000 -0.00014 -0.00014 2.12443 R20 2.12717 0.00001 0.00000 0.00018 0.00018 2.12735 R21 2.80425 -0.00015 0.00000 -0.00027 -0.00027 2.80398 R22 2.13127 0.00005 0.00000 -0.00013 -0.00013 2.13114 R23 2.12181 0.00000 0.00000 0.00021 0.00021 2.12202 R24 2.07886 -0.00001 0.00000 0.00010 0.00010 2.07896 A1 1.88960 0.00003 0.00000 0.00014 0.00013 1.88974 A2 2.35231 -0.00003 0.00000 -0.00008 -0.00008 2.35222 A3 2.04127 0.00000 0.00000 -0.00005 -0.00005 2.04122 A4 1.88444 -0.00005 0.00000 -0.00012 -0.00012 1.88432 A5 2.12423 -0.00005 0.00000 -0.00024 -0.00024 2.12399 A6 2.27448 0.00010 0.00000 0.00036 0.00036 2.27484 A7 1.88473 -0.00010 0.00000 -0.00003 -0.00004 1.88469 A8 2.27264 0.00069 0.00000 0.00058 0.00057 2.27321 A9 2.12581 -0.00059 0.00000 -0.00052 -0.00053 2.12528 A10 1.88985 0.00012 0.00000 0.00017 0.00017 1.89003 A11 2.35071 -0.00011 0.00000 -0.00016 -0.00016 2.35055 A12 2.04257 -0.00001 0.00000 -0.00001 -0.00001 2.04256 A13 1.87588 0.00000 0.00000 -0.00003 -0.00004 1.87584 A14 1.37009 0.00062 0.00000 0.01757 0.01757 1.38766 A15 1.60787 0.00057 0.00000 0.00268 0.00269 1.61057 A16 1.37432 -0.00066 0.00000 -0.02029 -0.02029 1.35403 A17 1.75564 0.00001 0.00000 0.01722 0.01719 1.77283 A18 2.10371 -0.00019 0.00000 0.00009 0.00007 2.10378 A19 2.04737 0.00015 0.00000 0.00059 0.00055 2.04792 A20 2.13189 0.00004 0.00000 -0.00066 -0.00061 2.13128 A21 2.10334 -0.00010 0.00000 0.00001 0.00001 2.10335 A22 2.05043 0.00010 0.00000 0.00025 0.00025 2.05067 A23 2.12905 0.00001 0.00000 -0.00016 -0.00016 2.12889 A24 2.13927 0.00004 0.00000 -0.00018 -0.00018 2.13908 A25 2.12292 0.00005 0.00000 0.00044 0.00045 2.12336 A26 2.02070 -0.00009 0.00000 -0.00030 -0.00029 2.02040 A27 1.99941 -0.00006 0.00000 0.00034 0.00033 1.99974 A28 1.90624 0.00000 0.00000 0.00041 0.00041 1.90665 A29 1.88099 0.00007 0.00000 -0.00101 -0.00101 1.87998 A30 1.89601 0.00003 0.00000 0.00095 0.00095 1.89695 A31 1.91318 0.00000 0.00000 -0.00104 -0.00103 1.91214 A32 1.86333 -0.00004 0.00000 0.00035 0.00035 1.86368 A33 1.99879 0.00008 0.00000 0.00018 0.00018 1.99896 A34 1.90167 0.00005 0.00000 0.00053 0.00053 1.90220 A35 1.90392 -0.00011 0.00000 -0.00057 -0.00057 1.90335 A36 1.88082 0.00001 0.00000 0.00101 0.00101 1.88183 A37 1.91277 -0.00006 0.00000 -0.00055 -0.00055 1.91221 A38 1.86085 0.00004 0.00000 -0.00064 -0.00064 1.86021 A39 2.13333 0.00019 0.00000 0.00087 0.00087 2.13420 A40 2.12589 -0.00015 0.00000 -0.00122 -0.00122 2.12467 A41 2.02368 -0.00004 0.00000 0.00029 0.00029 2.02397 D1 0.00500 -0.00011 0.00000 -0.00147 -0.00147 0.00354 D2 3.13891 0.00008 0.00000 -0.00171 -0.00171 3.13720 D3 -3.13920 -0.00008 0.00000 -0.00032 -0.00032 -3.13952 D4 -0.00529 0.00010 0.00000 -0.00057 -0.00057 -0.00586 D5 -0.01704 0.00012 0.00000 0.00416 0.00416 -0.01289 D6 3.12663 0.00010 0.00000 0.00324 0.00324 3.12987 D7 0.00849 0.00006 0.00000 -0.00170 -0.00170 0.00679 D8 -3.12875 -0.00002 0.00000 -0.01031 -0.01031 -3.13906 D9 -3.12453 -0.00015 0.00000 -0.00142 -0.00142 -3.12595 D10 0.02142 -0.00023 0.00000 -0.01003 -0.01003 0.01138 D11 -0.01933 0.00002 0.00000 0.00433 0.00433 -0.01500 D12 3.11068 -0.00005 0.00000 0.00539 0.00539 3.11607 D13 3.11835 0.00009 0.00000 0.01207 0.01207 3.13042 D14 -0.03483 0.00002 0.00000 0.01313 0.01313 -0.02170 D15 -1.64332 -0.00075 0.00000 0.02110 0.02110 -1.62222 D16 1.50314 -0.00084 0.00000 0.01146 0.01146 1.51460 D17 0.02209 -0.00009 0.00000 -0.00516 -0.00516 0.01693 D18 -3.11026 -0.00003 0.00000 -0.00601 -0.00601 -3.11627 D19 0.15921 0.00017 0.00000 -0.01391 -0.01393 0.14528 D20 -1.94791 0.00043 0.00000 -0.01497 -0.01503 -1.96295 D21 2.22377 0.00046 0.00000 -0.01022 -0.01013 2.21364 D22 -1.50444 0.00042 0.00000 0.02540 0.02540 -1.47904 D23 1.66579 0.00025 0.00000 0.02145 0.02145 1.68724 D24 -0.14003 0.00001 0.00000 0.00337 0.00337 -0.13666 D25 3.03020 -0.00016 0.00000 -0.00059 -0.00059 3.02962 D26 2.97984 0.00008 0.00000 0.00429 0.00429 2.98413 D27 -0.13311 -0.00009 0.00000 0.00034 0.00034 -0.13277 D28 1.43508 0.00047 0.00000 -0.00515 -0.00516 1.42992 D29 -1.67968 0.00050 0.00000 -0.00261 -0.00263 -1.68231 D30 -0.06212 0.00015 0.00000 0.00399 0.00399 -0.05813 D31 3.10630 0.00019 0.00000 0.00653 0.00653 3.11283 D32 3.10227 0.00008 0.00000 0.00300 0.00301 3.10528 D33 -0.01250 0.00011 0.00000 0.00554 0.00555 -0.00696 D34 0.01251 -0.00021 0.00000 -0.00787 -0.00787 0.00464 D35 -3.10154 -0.00009 0.00000 -0.00634 -0.00634 -3.10789 D36 3.12415 -0.00003 0.00000 -0.00373 -0.00373 3.12041 D37 0.01009 0.00009 0.00000 -0.00220 -0.00220 0.00789 D38 0.28685 0.00025 0.00000 0.00497 0.00497 0.29182 D39 2.41780 0.00026 0.00000 0.00675 0.00675 2.42455 D40 -1.84738 0.00024 0.00000 0.00683 0.00683 -1.84054 D41 -2.88078 0.00014 0.00000 0.00354 0.00354 -2.87725 D42 -0.74983 0.00014 0.00000 0.00532 0.00532 -0.74451 D43 1.26818 0.00013 0.00000 0.00540 0.00540 1.27358 D44 -0.44870 -0.00011 0.00000 0.00208 0.00208 -0.44662 D45 1.65874 -0.00002 0.00000 0.00389 0.00389 1.66264 D46 -2.59933 -0.00001 0.00000 0.00312 0.00312 -2.59621 D47 -2.58522 -0.00010 0.00000 0.00060 0.00060 -2.58462 D48 -0.47777 0.00000 0.00000 0.00241 0.00241 -0.47536 D49 1.54735 0.00001 0.00000 0.00163 0.00163 1.54898 D50 1.66794 -0.00006 0.00000 0.00022 0.00022 1.66816 D51 -2.50780 0.00003 0.00000 0.00203 0.00203 -2.50577 D52 -0.48268 0.00004 0.00000 0.00125 0.00125 -0.48143 D53 0.35848 -0.00005 0.00000 -0.00645 -0.00645 0.35202 D54 -2.80847 -0.00008 0.00000 -0.00887 -0.00888 -2.81734 D55 -1.76045 -0.00017 0.00000 -0.00799 -0.00799 -1.76844 D56 1.35579 -0.00020 0.00000 -0.01041 -0.01041 1.34537 D57 2.50433 -0.00018 0.00000 -0.00750 -0.00750 2.49683 D58 -0.66261 -0.00022 0.00000 -0.00992 -0.00992 -0.67254 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.099777 0.001800 NO RMS Displacement 0.021238 0.001200 NO Predicted change in Energy=-1.469930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874246 -0.931769 6.523316 2 6 0 -0.530934 -1.367688 6.800694 3 6 0 -1.151913 -0.371771 7.465195 4 6 0 -0.175293 0.750073 7.634655 5 8 0 1.049942 0.360516 7.058444 6 1 0 -0.904050 -2.339262 6.475671 7 1 0 -2.171629 -0.306484 7.842905 8 8 0 -0.225694 1.861252 8.128702 9 8 0 1.833165 -1.433561 5.967544 10 6 0 -2.683909 1.640927 3.707205 11 6 0 -1.339486 1.277960 3.305669 12 6 0 -0.296462 2.058377 3.631605 13 6 0 -0.449537 3.310931 4.411147 14 6 0 -1.775340 3.441418 5.144606 15 6 0 -2.891888 2.673376 4.540366 16 1 0 -3.512485 1.052535 3.287373 17 1 0 -1.217413 0.361311 2.710515 18 1 0 0.728281 1.817338 3.309848 19 1 0 0.385391 3.385506 5.160250 20 1 0 -1.644427 3.082988 6.205838 21 1 0 -3.905176 2.982659 4.836838 22 1 0 -2.055394 4.527164 5.205304 23 1 0 -0.325907 4.174499 3.699620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497162 0.000000 3 C 2.303488 1.348713 0.000000 4 C 2.272708 2.303667 1.497009 0.000000 5 O 1.409692 2.356330 2.355813 1.408892 0.000000 6 H 2.268402 1.090327 2.216216 3.379101 3.383269 7 H 3.377817 2.214551 1.089379 2.268267 3.382127 8 O 3.404130 3.504687 2.506893 1.217104 2.241631 9 O 1.216636 2.507477 3.504433 3.403149 2.241029 10 C 5.216294 4.822524 4.529951 4.744644 5.178021 11 C 4.487401 4.457400 4.478666 4.513772 4.542509 12 C 4.321288 4.672903 4.618856 4.213164 4.054474 13 C 4.920789 5.254145 4.835580 4.126041 4.238109 14 C 5.295840 5.236285 4.507128 4.000479 4.597494 15 C 5.577896 5.197440 4.566734 4.544624 5.218051 16 H 5.801052 5.204858 5.005511 5.488824 5.959497 17 H 4.537020 4.493357 4.811308 5.048199 4.903610 18 H 4.231463 4.890401 5.059075 4.545268 4.034572 19 H 4.553658 5.111121 4.668319 3.658218 3.632538 20 H 4.750030 4.626255 3.709974 3.105216 3.924081 21 H 6.403892 5.845319 5.073551 5.169550 6.030287 22 H 6.334028 6.294325 5.470188 4.868567 5.517082 23 H 5.957148 6.354096 5.960740 5.218610 5.265086 6 7 8 9 10 6 H 0.000000 7 H 2.758309 0.000000 8 O 4.564756 2.927015 0.000000 9 O 2.927599 4.563513 4.445818 0.000000 10 C 5.164708 4.599875 5.063694 5.913169 0.000000 11 C 4.829370 4.877441 4.984216 4.950115 1.449292 12 C 5.272296 5.181106 4.501971 4.710154 2.424847 13 C 6.032705 5.275249 3.996485 5.490291 2.876954 14 C 5.995594 4.635152 3.715260 6.120780 2.476568 15 C 5.729175 4.506118 4.543599 6.421050 1.342893 16 H 5.336053 4.939402 5.907240 6.476107 1.099546 17 H 4.644103 5.262880 5.708772 4.809972 2.186645 18 H 5.473963 5.785214 4.912571 4.341942 3.439776 19 H 6.013815 5.231231 3.392416 5.096193 3.817787 20 H 5.479212 3.800848 2.683812 5.705229 3.066469 21 H 6.325770 4.781222 5.062855 7.328714 2.137243 22 H 7.077234 5.507686 4.359030 7.157663 3.312054 23 H 7.104210 6.375948 4.997792 6.423037 3.461101 11 12 13 14 15 11 C 0.000000 12 C 1.342828 0.000000 13 C 2.479327 1.483242 0.000000 14 C 2.872666 2.527658 1.520770 0.000000 15 C 2.425203 2.817854 2.527499 1.483804 0.000000 16 H 2.184737 3.387185 3.967981 3.489090 2.140621 17 H 1.099707 2.139297 3.490278 3.965242 3.390850 18 H 2.136963 1.100784 2.197939 3.503155 3.918239 19 H 3.294909 2.136106 1.124198 2.161510 3.410563 20 H 3.429591 3.081154 2.168095 1.127751 2.120787 21 H 3.439948 3.915316 3.497201 2.200314 1.100139 22 H 3.831249 3.415447 2.165337 1.122924 2.139719 23 H 3.093943 2.117420 1.125747 2.173994 3.089415 16 17 18 19 20 16 H 0.000000 17 H 2.465342 0.000000 18 H 4.309238 2.502986 0.000000 19 H 4.913640 4.209030 2.449635 0.000000 20 H 4.016194 4.450522 3.952009 2.303244 0.000000 21 H 2.506078 4.314717 5.015835 4.321556 2.644846 22 H 4.227839 4.927526 4.322587 2.694966 1.804330 23 H 4.480055 4.038999 2.611407 1.806072 3.034967 21 22 23 21 H 0.000000 22 H 2.437819 0.000000 23 H 3.940167 2.320039 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.488839 -0.765099 0.122457 2 6 0 -2.260573 -0.472854 -1.328054 3 6 0 -1.691823 0.746442 -1.422232 4 6 0 -1.521677 1.285433 -0.036023 5 8 0 -2.033285 0.338041 0.872647 6 1 0 -2.531951 -1.187037 -2.105940 7 1 0 -1.377351 1.310497 -2.299555 8 8 0 -1.052724 2.305512 0.433937 9 8 0 -2.958048 -1.699283 0.744829 10 6 0 2.547046 -0.840241 -1.235462 11 6 0 1.894375 -1.658368 -0.232896 12 6 0 1.717279 -1.195494 1.015130 13 6 0 2.163162 0.154945 1.436448 14 6 0 2.461566 1.108745 0.290165 15 6 0 2.843454 0.444476 -0.980498 16 1 0 2.801754 -1.320294 -2.191326 17 1 0 1.577530 -2.668739 -0.529736 18 1 0 1.252335 -1.812160 1.799526 19 1 0 1.376535 0.616579 2.093663 20 1 0 1.547762 1.738408 0.089390 21 1 0 3.362440 1.075760 -1.717003 22 1 0 3.275381 1.815926 0.604104 23 1 0 3.084203 0.028984 2.071369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1563634 0.4917401 0.4480786 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 432.1983492217 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.010547 0.003257 -0.000804 Ang= 1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.951092219075E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9980 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 0.000103694 -0.000126001 0.000113455 2 6 0.000126057 0.000155217 -0.000322371 3 6 0.000379157 -0.000391559 -0.000086839 4 6 -0.000055782 0.000141343 -0.000050993 5 8 -0.000020319 0.000143647 0.000011225 6 1 0.000114568 -0.000169129 0.000237709 7 1 -0.000745123 0.000287796 0.000141397 8 8 -0.000064360 -0.000046469 -0.000082436 9 8 0.000016516 -0.000032041 0.000015985 10 6 -0.000188692 0.000003613 -0.000279082 11 6 -0.000087398 0.000129005 -0.000843093 12 6 0.000189834 -0.000307079 0.000575200 13 6 -0.000065796 0.000222446 -0.000093667 14 6 0.000095132 -0.000175896 0.000062548 15 6 0.000464677 0.000171361 0.000343377 16 1 -0.000254246 0.000109499 -0.000020317 17 1 0.000028699 -0.000032846 0.000027378 18 1 0.000035727 -0.000054119 0.000124312 19 1 0.000026341 0.000161262 -0.000181863 20 1 -0.000114990 0.000056822 0.000080688 21 1 0.000043682 -0.000323874 0.000438368 22 1 0.000064121 0.000031155 -0.000243847 23 1 -0.000091500 0.000045848 0.000032865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843093 RMS 0.000229758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804307 RMS 0.000213381 Search for a saddle point. Step number 65 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.17992 0.00061 0.00449 0.01329 0.01706 Eigenvalues --- 0.01986 0.02293 0.02819 0.02922 0.03452 Eigenvalues --- 0.03906 0.04180 0.04631 0.04743 0.05112 Eigenvalues --- 0.05561 0.06339 0.06822 0.07786 0.07892 Eigenvalues --- 0.08236 0.08761 0.09360 0.10584 0.11642 Eigenvalues --- 0.12072 0.12986 0.14264 0.14431 0.15619 Eigenvalues --- 0.17800 0.18250 0.21220 0.23033 0.24375 Eigenvalues --- 0.25321 0.29265 0.31476 0.31874 0.32300 Eigenvalues --- 0.32739 0.33044 0.35711 0.36150 0.36347 Eigenvalues --- 0.36596 0.37504 0.38268 0.39408 0.41093 Eigenvalues --- 0.41767 0.43594 0.45793 0.49186 0.56353 Eigenvalues --- 0.66151 0.74143 0.77895 0.84589 1.18534 Eigenvalues --- 1.20108 2.11556 8.72864 Eigenvectors required to have negative eigenvalues: D19 D20 D21 A14 A15 1 0.48618 0.42330 0.38225 0.24511 -0.20399 R10 D29 D16 D28 D14 1 -0.19640 -0.16481 -0.15255 -0.12847 0.11089 RFO step: Lambda0=1.194511348D-06 Lambda=-2.35327437D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02462911 RMS(Int)= 0.00012148 Iteration 2 RMS(Cart)= 0.00025168 RMS(Int)= 0.00001014 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82923 0.00007 0.00000 -0.00006 -0.00006 2.82917 R2 2.66393 0.00009 0.00000 0.00029 0.00029 2.66422 R3 2.29911 0.00002 0.00000 -0.00001 -0.00001 2.29909 R4 2.54870 0.00019 0.00000 -0.00019 -0.00019 2.54851 R5 2.06042 0.00004 0.00000 0.00000 0.00000 2.06042 R6 2.82894 0.00000 0.00000 0.00012 0.00012 2.82905 R7 2.05863 0.00064 0.00000 0.00071 0.00071 2.05933 R8 2.66242 -0.00003 0.00000 -0.00002 -0.00002 2.66240 R9 2.29999 -0.00007 0.00000 0.00000 0.00000 2.29999 R10 8.69250 -0.00002 0.00000 -0.11891 -0.11891 8.57360 R11 2.73877 0.00023 0.00000 0.00004 0.00004 2.73881 R12 2.53770 0.00023 0.00000 -0.00006 -0.00006 2.53764 R13 2.07784 0.00014 0.00000 0.00016 0.00016 2.07800 R14 2.53758 0.00026 0.00000 -0.00021 -0.00020 2.53738 R15 2.07814 0.00002 0.00000 0.00005 0.00005 2.07820 R16 2.80292 0.00015 0.00000 -0.00026 -0.00026 2.80266 R17 2.08018 0.00001 0.00000 0.00005 0.00005 2.08023 R18 2.87384 -0.00008 0.00000 0.00020 0.00020 2.87404 R19 2.12443 -0.00009 0.00000 0.00014 0.00014 2.12457 R20 2.12735 0.00000 0.00000 0.00015 0.00015 2.12750 R21 2.80398 -0.00011 0.00000 0.00006 0.00006 2.80404 R22 2.13114 0.00004 0.00000 -0.00019 -0.00019 2.13095 R23 2.12202 0.00000 0.00000 0.00029 0.00029 2.12230 R24 2.07896 -0.00001 0.00000 0.00012 0.00012 2.07908 A1 1.88974 -0.00001 0.00000 -0.00009 -0.00009 1.88965 A2 2.35222 -0.00001 0.00000 0.00018 0.00018 2.35240 A3 2.04122 0.00002 0.00000 -0.00009 -0.00009 2.04114 A4 1.88432 0.00000 0.00000 0.00014 0.00014 1.88446 A5 2.12399 -0.00004 0.00000 0.00006 0.00006 2.12405 A6 2.27484 0.00005 0.00000 -0.00019 -0.00019 2.27465 A7 1.88469 -0.00007 0.00000 -0.00002 -0.00002 1.88468 A8 2.27321 0.00063 0.00000 0.00062 0.00062 2.27383 A9 2.12528 -0.00057 0.00000 -0.00060 -0.00060 2.12468 A10 1.89003 0.00009 0.00000 0.00001 0.00001 1.89004 A11 2.35055 -0.00010 0.00000 -0.00010 -0.00010 2.35046 A12 2.04256 0.00001 0.00000 0.00009 0.00009 2.04265 A13 1.87584 -0.00001 0.00000 -0.00004 -0.00004 1.87581 A14 1.38766 0.00071 0.00000 0.01514 0.01514 1.40280 A15 1.61057 0.00058 0.00000 0.00583 0.00583 1.61640 A16 1.35403 -0.00062 0.00000 -0.02036 -0.02035 1.33367 A17 1.77283 -0.00004 0.00000 0.01223 0.01220 1.78504 A18 2.10378 -0.00016 0.00000 0.00023 0.00021 2.10399 A19 2.04792 0.00010 0.00000 0.00006 0.00002 2.04795 A20 2.13128 0.00007 0.00000 -0.00022 -0.00018 2.13110 A21 2.10335 -0.00007 0.00000 0.00014 0.00013 2.10348 A22 2.05067 0.00006 0.00000 -0.00003 -0.00002 2.05065 A23 2.12889 0.00001 0.00000 -0.00003 -0.00003 2.12886 A24 2.13908 0.00006 0.00000 0.00023 0.00023 2.13931 A25 2.12336 -0.00001 0.00000 -0.00028 -0.00028 2.12308 A26 2.02040 -0.00005 0.00000 0.00001 0.00002 2.02042 A27 1.99974 -0.00007 0.00000 0.00112 0.00110 2.00084 A28 1.90665 0.00003 0.00000 0.00048 0.00048 1.90714 A29 1.87998 0.00008 0.00000 -0.00055 -0.00054 1.87944 A30 1.89695 0.00001 0.00000 0.00028 0.00029 1.89724 A31 1.91214 0.00002 0.00000 -0.00077 -0.00076 1.91138 A32 1.86368 -0.00006 0.00000 -0.00069 -0.00069 1.86299 A33 1.99896 0.00007 0.00000 0.00106 0.00104 2.00000 A34 1.90220 0.00006 0.00000 0.00096 0.00096 1.90316 A35 1.90335 -0.00011 0.00000 -0.00113 -0.00113 1.90222 A36 1.88183 -0.00001 0.00000 0.00067 0.00067 1.88250 A37 1.91221 -0.00006 0.00000 -0.00155 -0.00154 1.91068 A38 1.86021 0.00005 0.00000 -0.00003 -0.00003 1.86018 A39 2.13420 0.00014 0.00000 0.00136 0.00134 2.13554 A40 2.12467 -0.00004 0.00000 0.00033 0.00034 2.12501 A41 2.02397 -0.00010 0.00000 -0.00166 -0.00165 2.02233 D1 0.00354 -0.00010 0.00000 -0.00036 -0.00036 0.00317 D2 3.13720 0.00011 0.00000 0.00094 0.00094 3.13814 D3 -3.13952 -0.00010 0.00000 -0.00057 -0.00057 -3.14008 D4 -0.00586 0.00011 0.00000 0.00074 0.00074 -0.00512 D5 -0.01289 0.00008 0.00000 0.00043 0.00043 -0.01246 D6 3.12987 0.00008 0.00000 0.00058 0.00058 3.13046 D7 0.00679 0.00008 0.00000 0.00015 0.00015 0.00694 D8 -3.13906 0.00012 0.00000 0.00048 0.00048 -3.13859 D9 -3.12595 -0.00016 0.00000 -0.00130 -0.00130 -3.12725 D10 0.01138 -0.00012 0.00000 -0.00098 -0.00098 0.01040 D11 -0.01500 -0.00004 0.00000 0.00011 0.00011 -0.01489 D12 3.11607 -0.00005 0.00000 0.00033 0.00033 3.11640 D13 3.13042 -0.00008 0.00000 -0.00019 -0.00019 3.13023 D14 -0.02170 -0.00009 0.00000 0.00004 0.00004 -0.02166 D15 -1.62222 -0.00080 0.00000 0.01785 0.01785 -1.60436 D16 1.51460 -0.00076 0.00000 0.01822 0.01822 1.53282 D17 0.01693 -0.00003 0.00000 -0.00033 -0.00033 0.01659 D18 -3.11627 -0.00002 0.00000 -0.00051 -0.00051 -3.11678 D19 0.14528 0.00017 0.00000 -0.00974 -0.00978 0.13551 D20 -1.96295 0.00042 0.00000 -0.01034 -0.01037 -1.97331 D21 2.21364 0.00041 0.00000 -0.00628 -0.00621 2.20743 D22 -1.47904 0.00033 0.00000 0.02279 0.02279 -1.45625 D23 1.68724 0.00021 0.00000 0.01922 0.01922 1.70646 D24 -0.13666 -0.00003 0.00000 0.00253 0.00253 -0.13413 D25 3.02962 -0.00015 0.00000 -0.00104 -0.00104 3.02858 D26 2.98413 0.00004 0.00000 0.00569 0.00569 2.98982 D27 -0.13277 -0.00008 0.00000 0.00212 0.00212 -0.13066 D28 1.42992 0.00051 0.00000 0.00326 0.00325 1.43317 D29 -1.68231 0.00049 0.00000 0.00170 0.00169 -1.68062 D30 -0.05813 0.00015 0.00000 0.00879 0.00880 -0.04933 D31 3.11283 0.00013 0.00000 0.00723 0.00724 3.12006 D32 3.10528 0.00007 0.00000 0.00548 0.00549 3.11076 D33 -0.00696 0.00005 0.00000 0.00392 0.00393 -0.00303 D34 0.00464 -0.00015 0.00000 -0.00715 -0.00715 -0.00251 D35 -3.10789 -0.00004 0.00000 -0.00561 -0.00562 -3.11350 D36 3.12041 -0.00003 0.00000 -0.00342 -0.00342 3.11700 D37 0.00789 0.00008 0.00000 -0.00188 -0.00188 0.00601 D38 0.29182 0.00022 0.00000 0.00077 0.00077 0.29259 D39 2.42455 0.00020 0.00000 0.00228 0.00228 2.42683 D40 -1.84054 0.00018 0.00000 0.00142 0.00142 -1.83912 D41 -2.87725 0.00012 0.00000 -0.00069 -0.00069 -2.87793 D42 -0.74451 0.00010 0.00000 0.00082 0.00082 -0.74369 D43 1.27358 0.00008 0.00000 -0.00004 -0.00003 1.27354 D44 -0.44662 -0.00011 0.00000 0.00952 0.00952 -0.43710 D45 1.66264 -0.00003 0.00000 0.01180 0.01180 1.67443 D46 -2.59621 0.00000 0.00000 0.01166 0.01166 -2.58455 D47 -2.58462 -0.00011 0.00000 0.00791 0.00792 -2.57670 D48 -0.47536 -0.00002 0.00000 0.01020 0.01019 -0.46516 D49 1.54898 0.00001 0.00000 0.01006 0.01006 1.55904 D50 1.66816 -0.00005 0.00000 0.00900 0.00900 1.67716 D51 -2.50577 0.00003 0.00000 0.01128 0.01128 -2.49449 D52 -0.48143 0.00007 0.00000 0.01115 0.01115 -0.47028 D53 0.35202 -0.00003 0.00000 -0.01460 -0.01460 0.33742 D54 -2.81734 -0.00002 0.00000 -0.01310 -0.01310 -2.83044 D55 -1.76844 -0.00015 0.00000 -0.01701 -0.01701 -1.78545 D56 1.34537 -0.00013 0.00000 -0.01551 -0.01551 1.32987 D57 2.49683 -0.00018 0.00000 -0.01652 -0.01653 2.48030 D58 -0.67254 -0.00016 0.00000 -0.01502 -0.01502 -0.68756 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.105257 0.001800 NO RMS Displacement 0.024526 0.001200 NO Predicted change in Energy=-1.141678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873623 -0.924450 6.519601 2 6 0 -0.542240 -1.336871 6.777759 3 6 0 -1.154321 -0.332797 7.438022 4 6 0 -0.160794 0.771580 7.623703 5 8 0 1.064666 0.363086 7.061280 6 1 0 -0.927711 -2.301187 6.445614 7 1 0 -2.177562 -0.250784 7.803824 8 8 0 -0.198381 1.881646 8.121383 9 8 0 1.830883 -1.440907 5.974522 10 6 0 -2.683732 1.630189 3.706305 11 6 0 -1.338836 1.271557 3.302381 12 6 0 -0.295724 2.046268 3.640967 13 6 0 -0.449683 3.292721 4.429797 14 6 0 -1.778599 3.422169 5.158009 15 6 0 -2.892871 2.652997 4.550938 16 1 0 -3.511776 1.044816 3.281017 17 1 0 -1.216081 0.361189 2.697750 18 1 0 0.730002 1.805526 3.322033 19 1 0 0.382243 3.360299 5.183003 20 1 0 -1.651915 3.067030 6.220750 21 1 0 -3.906211 2.954922 4.854960 22 1 0 -2.060191 4.507908 5.214349 23 1 0 -0.320704 4.161390 3.725338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497132 0.000000 3 C 2.303499 1.348612 0.000000 4 C 2.272791 2.303625 1.497071 0.000000 5 O 1.409845 2.356350 2.355862 1.408879 0.000000 6 H 2.268411 1.090328 2.216029 3.379047 3.383336 7 H 3.378281 2.215101 1.089752 2.268264 3.382343 8 O 3.404273 3.504628 2.506903 1.217105 2.241680 9 O 1.216629 2.507534 3.504451 3.403186 2.241098 10 C 5.205343 4.777370 4.485323 4.737978 5.187667 11 C 4.479723 4.417773 4.439765 4.506837 4.553181 12 C 4.298729 4.620159 4.562320 4.183925 4.047506 13 C 4.889064 5.191784 4.763434 4.079295 4.219089 14 C 5.270797 5.176933 4.437110 3.965168 4.589616 15 C 5.555199 5.138409 4.502529 4.521709 5.216090 16 H 5.796392 5.168925 4.973540 5.492054 5.974861 17 H 4.541616 4.470341 4.791201 5.054410 4.923637 18 H 4.206879 4.841002 5.006441 4.512973 4.021765 19 H 4.515199 5.045922 4.591851 3.599079 3.602348 20 H 4.732818 4.575586 3.645294 3.075843 3.923980 21 H 6.377097 5.782123 5.005417 5.144032 6.024539 22 H 6.310425 6.237778 5.403493 4.834547 5.509576 23 H 5.924533 6.292633 5.888689 5.168524 5.241648 6 7 8 9 10 6 H 0.000000 7 H 2.758806 0.000000 8 O 4.564671 2.926646 0.000000 9 O 2.927773 4.564030 4.445928 0.000000 10 C 5.103248 4.536952 5.072782 5.912545 0.000000 11 C 4.776342 4.825346 4.989551 4.954283 1.449316 12 C 5.212084 5.113428 4.484496 4.704076 2.424866 13 C 5.965219 5.189032 3.960062 5.476714 2.877225 14 C 5.927794 4.544237 3.694845 6.111019 2.477479 15 C 5.656464 4.418696 4.539089 6.410966 1.342862 16 H 5.280890 4.890244 5.925201 6.479027 1.099631 17 H 4.606288 5.231725 5.723923 4.823772 2.186674 18 H 5.419397 5.724403 4.888910 4.334393 3.439765 19 H 5.946646 5.144047 3.340301 5.077070 3.817607 20 H 5.421512 3.713532 2.670263 5.701930 3.074344 21 H 6.247265 4.686211 5.056624 7.313753 2.137470 22 H 7.011584 5.418884 4.337561 7.148897 3.308212 23 H 7.037988 6.288820 4.953525 6.408892 3.462837 11 12 13 14 15 11 C 0.000000 12 C 1.342721 0.000000 13 C 2.479266 1.483105 0.000000 14 C 2.874348 2.528525 1.520877 0.000000 15 C 2.425344 2.818038 2.528455 1.483834 0.000000 16 H 2.184842 3.387545 3.968524 3.489815 2.140558 17 H 1.099735 2.139207 3.490162 3.967228 3.390916 18 H 2.136726 1.100812 2.197850 3.503914 3.918369 19 H 3.295709 2.136397 1.124272 2.161872 3.409714 20 H 3.440730 3.088122 2.168827 1.127648 2.121242 21 H 3.440295 3.915999 3.498922 2.199294 1.100203 22 H 3.827524 3.412997 2.164703 1.123075 2.138730 23 H 3.092995 2.116952 1.125826 2.173581 3.094012 16 17 18 19 20 16 H 0.000000 17 H 2.465312 0.000000 18 H 4.309645 2.502614 0.000000 19 H 4.913491 4.210200 2.449789 0.000000 20 H 4.023737 4.463525 3.958217 2.302330 0.000000 21 H 2.506268 4.314835 5.016517 4.320044 2.638144 22 H 4.223491 4.923522 4.320753 2.698791 1.804345 23 H 4.482565 4.037222 2.610887 1.805732 3.032628 21 22 23 21 H 0.000000 22 H 2.438999 0.000000 23 H 3.948097 2.315825 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482776 -0.761245 0.118236 2 6 0 -2.209735 -0.503213 -1.330995 3 6 0 -1.636774 0.713081 -1.436353 4 6 0 -1.508239 1.284384 -0.058561 5 8 0 -2.048457 0.358867 0.856055 6 1 0 -2.459145 -1.234727 -2.100084 7 1 0 -1.294871 1.256979 -2.316601 8 8 0 -1.052684 2.315080 0.401307 9 8 0 -2.972510 -1.679984 0.747733 10 6 0 2.551365 -0.875052 -1.200878 11 6 0 1.893674 -1.669131 -0.182350 12 6 0 1.694198 -1.170165 1.048155 13 6 0 2.127274 0.194123 1.436438 14 6 0 2.439865 1.116617 0.268381 15 6 0 2.833038 0.419403 -0.981047 16 1 0 2.819591 -1.380165 -2.140082 17 1 0 1.588817 -2.690496 -0.453076 18 1 0 1.220289 -1.766103 1.843174 19 1 0 1.329242 0.670839 2.068794 20 1 0 1.531231 1.745061 0.042474 21 1 0 3.349486 1.035271 -1.732335 22 1 0 3.254049 1.827992 0.572269 23 1 0 3.039173 0.090824 2.088555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1580907 0.4966219 0.4516539 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 432.8177836054 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.010262 0.003889 0.000278 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.951232702539E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9980 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 0.000093367 -0.000040470 0.000137738 2 6 0.000159470 0.000002285 -0.000266275 3 6 0.000157725 -0.000234113 0.000107156 4 6 -0.000044868 0.000046890 -0.000078164 5 8 -0.000036632 0.000088220 -0.000008573 6 1 0.000103429 -0.000157788 0.000183734 7 1 -0.000510130 0.000235887 0.000007851 8 8 -0.000065351 -0.000014144 -0.000071547 9 8 0.000003347 -0.000018948 0.000015968 10 6 -0.000187195 -0.000052718 -0.000190014 11 6 -0.000218995 0.000047907 -0.000744513 12 6 0.000244951 -0.000190598 0.000445541 13 6 -0.000068074 0.000267935 0.000027577 14 6 0.000084359 -0.000209133 -0.000052291 15 6 0.000532392 0.000292807 0.000290294 16 1 -0.000215175 0.000108045 0.000027178 17 1 0.000016246 -0.000029440 0.000033094 18 1 0.000041605 -0.000007494 0.000087222 19 1 -0.000010455 0.000106953 -0.000171150 20 1 -0.000046783 0.000028540 0.000067067 21 1 0.000007475 -0.000318908 0.000292828 22 1 0.000041426 0.000018679 -0.000158797 23 1 -0.000082135 0.000029604 0.000018076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744513 RMS 0.000191516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000918483 RMS 0.000206120 Search for a saddle point. Step number 66 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.17972 0.00072 0.00444 0.01329 0.01705 Eigenvalues --- 0.01983 0.02293 0.02818 0.02920 0.03447 Eigenvalues --- 0.03906 0.04181 0.04631 0.04744 0.05104 Eigenvalues --- 0.05562 0.06325 0.06811 0.07778 0.07894 Eigenvalues --- 0.08228 0.08761 0.09354 0.10575 0.11641 Eigenvalues --- 0.12071 0.12983 0.14258 0.14435 0.15619 Eigenvalues --- 0.17800 0.18253 0.21227 0.23072 0.24371 Eigenvalues --- 0.25317 0.29265 0.31476 0.31874 0.32301 Eigenvalues --- 0.32740 0.33045 0.35715 0.36149 0.36348 Eigenvalues --- 0.36600 0.37504 0.38265 0.39423 0.41092 Eigenvalues --- 0.41770 0.43598 0.45797 0.49188 0.56344 Eigenvalues --- 0.66175 0.74150 0.77897 0.84577 1.18534 Eigenvalues --- 1.20108 2.11412 8.72689 Eigenvectors required to have negative eigenvalues: D19 D20 D21 A14 R10 1 0.48631 0.42024 0.38057 0.24751 -0.21135 A15 D29 D16 D28 D14 1 -0.20254 -0.16500 -0.15014 -0.12860 0.11158 RFO step: Lambda0=1.194411866D-06 Lambda=-7.56633330D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00741246 RMS(Int)= 0.00001022 Iteration 2 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82917 0.00006 0.00000 0.00004 0.00004 2.82921 R2 2.66422 0.00002 0.00000 0.00000 0.00000 2.66422 R3 2.29909 0.00000 0.00000 0.00000 0.00000 2.29909 R4 2.54851 0.00028 0.00000 0.00012 0.00012 2.54863 R5 2.06042 0.00005 0.00000 0.00001 0.00001 2.06043 R6 2.82905 -0.00005 0.00000 -0.00008 -0.00008 2.82898 R7 2.05933 0.00037 0.00000 0.00000 0.00000 2.05934 R8 2.66240 -0.00005 0.00000 -0.00007 -0.00007 2.66233 R9 2.29999 -0.00004 0.00000 0.00003 0.00003 2.30002 R10 8.57360 0.00005 0.00000 -0.03492 -0.03492 8.53867 R11 2.73881 0.00015 0.00000 0.00004 0.00004 2.73885 R12 2.53764 0.00017 0.00000 0.00016 0.00016 2.53780 R13 2.07800 0.00009 0.00000 -0.00001 -0.00001 2.07799 R14 2.53738 0.00036 0.00000 0.00011 0.00011 2.53748 R15 2.07820 0.00001 0.00000 0.00000 0.00000 2.07820 R16 2.80266 0.00014 0.00000 0.00002 0.00002 2.80268 R17 2.08023 0.00002 0.00000 0.00001 0.00001 2.08024 R18 2.87404 -0.00014 0.00000 -0.00016 -0.00016 2.87388 R19 2.12457 -0.00012 0.00000 -0.00022 -0.00022 2.12434 R20 2.12750 0.00000 0.00000 0.00002 0.00002 2.12753 R21 2.80404 -0.00013 0.00000 -0.00037 -0.00037 2.80367 R22 2.13095 0.00005 0.00000 0.00002 0.00002 2.13097 R23 2.12230 0.00000 0.00000 0.00015 0.00015 2.12246 R24 2.07908 -0.00001 0.00000 0.00010 0.00010 2.07918 A1 1.88965 0.00002 0.00000 0.00009 0.00009 1.88973 A2 2.35240 -0.00002 0.00000 -0.00005 -0.00005 2.35236 A3 2.04114 0.00000 0.00000 -0.00004 -0.00004 2.04110 A4 1.88446 -0.00005 0.00000 -0.00011 -0.00011 1.88435 A5 2.12405 -0.00003 0.00000 0.00009 0.00009 2.12414 A6 2.27465 0.00008 0.00000 0.00002 0.00002 2.27468 A7 1.88468 -0.00007 0.00000 0.00000 0.00000 1.88468 A8 2.27383 0.00059 0.00000 0.00057 0.00057 2.27440 A9 2.12468 -0.00052 0.00000 -0.00058 -0.00058 2.12410 A10 1.89004 0.00010 0.00000 0.00008 0.00008 1.89012 A11 2.35046 -0.00011 0.00000 -0.00014 -0.00014 2.35032 A12 2.04265 0.00001 0.00000 0.00005 0.00005 2.04270 A13 1.87581 0.00000 0.00000 -0.00007 -0.00007 1.87573 A14 1.40280 0.00092 0.00000 0.00283 0.00283 1.40563 A15 1.61640 0.00063 0.00000 0.00259 0.00259 1.61899 A16 1.33367 -0.00056 0.00000 -0.00665 -0.00664 1.32703 A17 1.78504 -0.00011 0.00000 0.00318 0.00317 1.78821 A18 2.10399 -0.00014 0.00000 -0.00045 -0.00045 2.10354 A19 2.04795 0.00009 0.00000 0.00059 0.00058 2.04853 A20 2.13110 0.00005 0.00000 -0.00012 -0.00012 2.13099 A21 2.10348 -0.00008 0.00000 0.00020 0.00020 2.10367 A22 2.05065 0.00005 0.00000 -0.00007 -0.00007 2.05058 A23 2.12886 0.00003 0.00000 -0.00010 -0.00010 2.12876 A24 2.13931 0.00003 0.00000 0.00005 0.00004 2.13936 A25 2.12308 0.00003 0.00000 0.00015 0.00015 2.12323 A26 2.02042 -0.00006 0.00000 -0.00022 -0.00022 2.02020 A27 2.00084 -0.00006 0.00000 0.00015 0.00015 2.00099 A28 1.90714 0.00001 0.00000 -0.00023 -0.00023 1.90690 A29 1.87944 0.00007 0.00000 -0.00001 -0.00001 1.87943 A30 1.89724 0.00003 0.00000 0.00033 0.00033 1.89757 A31 1.91138 0.00000 0.00000 -0.00022 -0.00022 1.91116 A32 1.86299 -0.00004 0.00000 -0.00004 -0.00004 1.86295 A33 2.00000 0.00007 0.00000 0.00035 0.00035 2.00035 A34 1.90316 0.00004 0.00000 0.00008 0.00008 1.90324 A35 1.90222 -0.00010 0.00000 -0.00023 -0.00022 1.90200 A36 1.88250 0.00001 0.00000 0.00071 0.00071 1.88321 A37 1.91068 -0.00006 0.00000 -0.00078 -0.00078 1.90989 A38 1.86018 0.00004 0.00000 -0.00015 -0.00016 1.86002 A39 2.13554 0.00015 0.00000 0.00087 0.00087 2.13641 A40 2.12501 -0.00014 0.00000 -0.00123 -0.00123 2.12378 A41 2.02233 -0.00001 0.00000 0.00034 0.00034 2.02267 D1 0.00317 -0.00009 0.00000 -0.00048 -0.00048 0.00269 D2 3.13814 0.00009 0.00000 0.00016 0.00016 3.13829 D3 -3.14008 -0.00008 0.00000 -0.00058 -0.00058 -3.14066 D4 -0.00512 0.00010 0.00000 0.00005 0.00005 -0.00507 D5 -0.01246 0.00007 0.00000 0.00007 0.00007 -0.01239 D6 3.13046 0.00007 0.00000 0.00015 0.00015 3.13061 D7 0.00694 0.00006 0.00000 0.00066 0.00066 0.00760 D8 -3.13859 0.00011 0.00000 0.00181 0.00181 -3.13678 D9 -3.12725 -0.00014 0.00000 -0.00005 -0.00005 -3.12730 D10 0.01040 -0.00009 0.00000 0.00110 0.00110 0.01150 D11 -0.01489 -0.00002 0.00000 -0.00063 -0.00063 -0.01553 D12 3.11640 -0.00004 0.00000 -0.00055 -0.00055 3.11585 D13 3.13023 -0.00007 0.00000 -0.00167 -0.00167 3.12856 D14 -0.02166 -0.00009 0.00000 -0.00159 -0.00159 -0.02324 D15 -1.60436 -0.00078 0.00000 0.00450 0.00450 -1.59986 D16 1.53282 -0.00073 0.00000 0.00579 0.00579 1.53861 D17 0.01659 -0.00003 0.00000 0.00032 0.00032 0.01691 D18 -3.11678 -0.00001 0.00000 0.00026 0.00026 -3.11653 D19 0.13551 0.00014 0.00000 -0.00352 -0.00353 0.13198 D20 -1.97331 0.00040 0.00000 -0.00300 -0.00300 -1.97631 D21 2.20743 0.00039 0.00000 -0.00166 -0.00165 2.20578 D22 -1.45625 0.00025 0.00000 0.00710 0.00710 -1.44915 D23 1.70646 0.00016 0.00000 0.00546 0.00546 1.71192 D24 -0.13413 -0.00002 0.00000 0.00095 0.00095 -0.13318 D25 3.02858 -0.00010 0.00000 -0.00070 -0.00070 3.02788 D26 2.98982 0.00001 0.00000 0.00194 0.00194 2.99176 D27 -0.13066 -0.00007 0.00000 0.00030 0.00030 -0.13036 D28 1.43317 0.00053 0.00000 0.00241 0.00241 1.43559 D29 -1.68062 0.00052 0.00000 0.00315 0.00315 -1.67747 D30 -0.04933 0.00008 0.00000 0.00325 0.00325 -0.04608 D31 3.12006 0.00007 0.00000 0.00399 0.00399 3.12405 D32 3.11076 0.00005 0.00000 0.00220 0.00221 3.11297 D33 -0.00303 0.00004 0.00000 0.00294 0.00294 -0.00009 D34 -0.00251 -0.00010 0.00000 -0.00313 -0.00313 -0.00564 D35 -3.11350 -0.00002 0.00000 -0.00204 -0.00204 -3.11554 D36 3.11700 -0.00001 0.00000 -0.00141 -0.00141 3.11559 D37 0.00601 0.00007 0.00000 -0.00032 -0.00032 0.00569 D38 0.29259 0.00015 0.00000 0.00116 0.00116 0.29375 D39 2.42683 0.00015 0.00000 0.00152 0.00152 2.42835 D40 -1.83912 0.00014 0.00000 0.00135 0.00135 -1.83777 D41 -2.87793 0.00008 0.00000 0.00014 0.00014 -2.87779 D42 -0.74369 0.00007 0.00000 0.00050 0.00050 -0.74319 D43 1.27354 0.00006 0.00000 0.00032 0.00032 1.27386 D44 -0.43710 -0.00011 0.00000 0.00274 0.00274 -0.43437 D45 1.67443 -0.00002 0.00000 0.00395 0.00395 1.67838 D46 -2.58455 0.00000 0.00000 0.00368 0.00368 -2.58086 D47 -2.57670 -0.00009 0.00000 0.00268 0.00268 -2.57402 D48 -0.46516 0.00000 0.00000 0.00389 0.00389 -0.46127 D49 1.55904 0.00001 0.00000 0.00363 0.00363 1.56267 D50 1.67716 -0.00006 0.00000 0.00267 0.00267 1.67983 D51 -2.49449 0.00003 0.00000 0.00388 0.00388 -2.49061 D52 -0.47028 0.00004 0.00000 0.00362 0.00362 -0.46667 D53 0.33742 0.00003 0.00000 -0.00494 -0.00494 0.33248 D54 -2.83044 0.00003 0.00000 -0.00566 -0.00566 -2.83610 D55 -1.78545 -0.00007 0.00000 -0.00580 -0.00580 -1.79125 D56 1.32987 -0.00007 0.00000 -0.00652 -0.00652 1.32335 D57 2.48030 -0.00010 0.00000 -0.00559 -0.00559 2.47471 D58 -0.68756 -0.00009 0.00000 -0.00631 -0.00631 -0.69387 Item Value Threshold Converged? Maximum Force 0.000918 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.030510 0.001800 NO RMS Displacement 0.007406 0.001200 NO Predicted change in Energy=-3.194278D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872413 -0.921650 6.518013 2 6 0 -0.546422 -1.327506 6.770304 3 6 0 -1.155969 -0.321224 7.429682 4 6 0 -0.157946 0.778294 7.619704 5 8 0 1.067646 0.364461 7.061581 6 1 0 -0.935279 -2.289697 6.435941 7 1 0 -2.179599 -0.234639 7.793342 8 8 0 -0.192254 1.888185 8.118045 9 8 0 1.829283 -1.442284 5.976237 10 6 0 -2.683102 1.626308 3.706787 11 6 0 -1.338063 1.269695 3.301471 12 6 0 -0.294907 2.042844 3.643692 13 6 0 -0.449258 3.287756 4.434893 14 6 0 -1.778648 3.416273 5.162229 15 6 0 -2.892015 2.646061 4.555296 16 1 0 -3.511295 1.041925 3.280446 17 1 0 -1.214980 0.361240 2.694031 18 1 0 0.731145 1.802613 3.325410 19 1 0 0.382240 3.353568 5.188553 20 1 0 -1.652025 3.062938 6.225592 21 1 0 -3.905664 2.943497 4.862886 22 1 0 -2.061587 4.501830 5.216927 23 1 0 -0.319626 4.157809 3.732244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497151 0.000000 3 C 2.303472 1.348677 0.000000 4 C 2.272702 2.303646 1.497029 0.000000 5 O 1.409845 2.356440 2.355870 1.408842 0.000000 6 H 2.268488 1.090330 2.216103 3.379069 3.383443 7 H 3.378346 2.215453 1.089754 2.267876 3.382158 8 O 3.404231 3.504641 2.506806 1.217119 2.241696 9 O 1.216627 2.507527 3.504427 3.403092 2.241069 10 C 5.199690 4.761886 4.470454 4.733547 5.187969 11 C 4.475973 4.405105 4.427900 4.503475 4.554702 12 C 4.290989 4.604153 4.545763 4.174508 4.044192 13 C 4.879068 5.173416 4.742671 4.065130 4.212617 14 C 5.261545 5.158268 4.415649 3.952821 4.585029 15 C 5.545425 5.118330 4.481152 4.511572 5.212109 16 H 5.792613 5.155947 4.962045 5.490320 5.976842 17 H 4.541569 4.462604 4.784937 5.055048 4.928071 18 H 4.199319 4.826709 4.991686 4.503407 4.017523 19 H 4.503912 5.027604 4.570868 3.582504 3.593435 20 H 4.726018 4.560161 3.626080 3.065195 3.921386 21 H 6.364654 5.758838 4.980729 5.131621 6.018264 22 H 6.302009 6.220118 5.383147 4.823060 5.505695 23 H 5.914590 6.274546 5.867900 5.153602 5.234358 6 7 8 9 10 6 H 0.000000 7 H 2.759372 0.000000 8 O 4.564675 2.925978 0.000000 9 O 2.927839 4.564144 4.445895 0.000000 10 C 5.083136 4.518470 5.072682 5.910015 0.000000 11 C 4.759875 4.811248 4.989468 4.953916 1.449339 12 C 5.194001 5.094957 4.478201 4.700964 2.425070 13 C 5.945452 5.165320 3.948475 5.471816 2.877605 14 C 5.906921 4.518039 3.686264 6.106174 2.477968 15 C 5.632703 4.392141 4.533901 6.405021 1.342948 16 H 5.262387 4.875373 5.927440 6.477681 1.099624 17 H 4.594300 5.223843 5.726906 4.826293 2.186654 18 H 5.403645 5.708349 4.881530 4.331530 3.440002 19 H 5.927754 5.120857 3.325555 5.070954 3.817772 20 H 5.404505 3.689199 2.663147 5.699010 3.077565 21 H 6.219647 4.654828 5.049669 7.305083 2.136869 22 H 6.991381 5.393142 4.329206 7.144782 3.306877 23 H 7.018500 6.264632 4.939905 6.404245 3.463404 11 12 13 14 15 11 C 0.000000 12 C 1.342777 0.000000 13 C 2.479353 1.483114 0.000000 14 C 2.874776 2.528586 1.520793 0.000000 15 C 2.425124 2.817776 2.528504 1.483638 0.000000 16 H 2.185236 3.388058 3.968952 3.490087 2.140561 17 H 1.099738 2.139202 3.490190 3.967739 3.390746 18 H 2.136866 1.100816 2.197715 3.503835 3.918075 19 H 3.295913 2.136145 1.124154 2.161958 3.409153 20 H 3.444529 3.090076 2.168824 1.127661 2.121615 21 H 3.439797 3.916015 3.499777 2.199391 1.100256 22 H 3.826115 3.412160 2.164523 1.123156 2.138047 23 H 3.092568 2.116961 1.125839 2.173356 3.095155 16 17 18 19 20 16 H 0.000000 17 H 2.465822 0.000000 18 H 4.310332 2.502718 0.000000 19 H 4.913672 4.210436 2.449182 0.000000 20 H 4.026818 4.467897 3.959669 2.301771 0.000000 21 H 2.505118 4.314135 5.016517 4.319761 2.636309 22 H 4.221677 4.922015 4.320065 2.700297 1.804316 23 H 4.483258 4.036518 2.610857 1.805618 3.031636 21 22 23 21 H 0.000000 22 H 2.440157 0.000000 23 H 3.951275 2.314533 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.480090 -0.760042 0.116936 2 6 0 -2.194595 -0.511220 -1.331526 3 6 0 -1.620718 0.704480 -1.439547 4 6 0 -1.503250 1.284005 -0.064248 5 8 0 -2.051576 0.364443 0.851492 6 1 0 -2.437887 -1.247320 -2.098198 7 1 0 -1.272398 1.243980 -2.319989 8 8 0 -1.050886 2.317288 0.392997 9 8 0 -2.975686 -1.674598 0.747930 10 6 0 2.550618 -0.884119 -1.192015 11 6 0 1.892660 -1.672030 -0.168848 12 6 0 1.687200 -1.163585 1.056844 13 6 0 2.117162 0.204160 1.436364 14 6 0 2.432545 1.118422 0.262707 15 6 0 2.827406 0.412998 -0.981336 16 1 0 2.822344 -1.395169 -2.126983 17 1 0 1.591164 -2.696268 -0.432398 18 1 0 1.211278 -1.753959 1.854813 19 1 0 1.316461 0.684121 2.062652 20 1 0 1.525262 1.746975 0.031668 21 1 0 3.340725 1.024700 -1.738230 22 1 0 3.247499 1.830504 0.563152 23 1 0 3.027097 0.106965 2.092172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1585749 0.4984120 0.4530132 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 433.0418712469 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002648 0.001014 0.000116 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.951280826452E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9980 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 0.000077750 -0.000055469 0.000082829 2 6 0.000128994 0.000066334 -0.000155437 3 6 0.000195682 -0.000308347 0.000127709 4 6 -0.000027884 0.000073738 -0.000040945 5 8 -0.000035327 0.000087830 -0.000017737 6 1 0.000104309 -0.000146005 0.000175055 7 1 -0.000533125 0.000207691 -0.000065051 8 8 -0.000056394 -0.000012509 -0.000072118 9 8 0.000010756 -0.000023874 0.000012948 10 6 -0.000033572 0.000078321 -0.000096163 11 6 -0.000178377 0.000026002 -0.000708614 12 6 0.000140893 -0.000143713 0.000318062 13 6 -0.000060544 0.000193639 -0.000026591 14 6 0.000074340 -0.000110516 0.000005597 15 6 0.000335854 0.000063821 0.000225967 16 1 -0.000177333 0.000080035 0.000037172 17 1 0.000017937 -0.000031164 0.000028222 18 1 0.000030076 -0.000024587 0.000072286 19 1 0.000032594 0.000129817 -0.000094804 20 1 -0.000065680 0.000002527 0.000044891 21 1 0.000037508 -0.000193099 0.000270719 22 1 0.000052041 0.000020063 -0.000128749 23 1 -0.000070497 0.000019466 0.000004752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708614 RMS 0.000160189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001002067 RMS 0.000198671 Search for a saddle point. Step number 67 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 63 64 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.17925 0.00122 0.00437 0.01329 0.01701 Eigenvalues --- 0.01980 0.02292 0.02822 0.02917 0.03449 Eigenvalues --- 0.03905 0.04181 0.04631 0.04745 0.05089 Eigenvalues --- 0.05562 0.06293 0.06785 0.07765 0.07894 Eigenvalues --- 0.08216 0.08759 0.09349 0.10562 0.11636 Eigenvalues --- 0.12070 0.12972 0.14245 0.14438 0.15617 Eigenvalues --- 0.17799 0.18241 0.21213 0.23083 0.24362 Eigenvalues --- 0.25315 0.29265 0.31476 0.31875 0.32298 Eigenvalues --- 0.32740 0.33045 0.35717 0.36149 0.36347 Eigenvalues --- 0.36601 0.37501 0.38265 0.39426 0.41090 Eigenvalues --- 0.41772 0.43597 0.45794 0.49184 0.56334 Eigenvalues --- 0.66173 0.74152 0.77898 0.84564 1.18534 Eigenvalues --- 1.20108 2.11222 8.72602 Eigenvectors required to have negative eigenvalues: D19 D20 D21 R10 A14 1 0.48219 0.41513 0.37790 -0.26021 0.25278 A15 D29 D16 D28 D14 1 -0.19941 -0.16223 -0.14209 -0.12653 0.11048 RFO step: Lambda0=1.204656017D-06 Lambda=-7.94580376D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00909386 RMS(Int)= 0.00001482 Iteration 2 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82921 0.00005 0.00000 -0.00004 -0.00004 2.82916 R2 2.66422 0.00003 0.00000 0.00015 0.00015 2.66437 R3 2.29909 0.00001 0.00000 -0.00001 -0.00001 2.29909 R4 2.54863 0.00018 0.00000 -0.00014 -0.00014 2.54849 R5 2.06043 0.00004 0.00000 0.00000 0.00000 2.06043 R6 2.82898 -0.00001 0.00000 0.00008 0.00008 2.82906 R7 2.05934 0.00036 0.00000 0.00038 0.00038 2.05971 R8 2.66233 -0.00004 0.00000 -0.00008 -0.00008 2.66225 R9 2.30002 -0.00004 0.00000 0.00001 0.00001 2.30003 R10 8.53867 0.00007 0.00000 -0.04004 -0.04004 8.49863 R11 2.73885 0.00011 0.00000 0.00008 0.00008 2.73893 R12 2.53780 0.00012 0.00000 -0.00001 -0.00001 2.53779 R13 2.07799 0.00008 0.00000 0.00008 0.00008 2.07806 R14 2.53748 0.00025 0.00000 -0.00018 -0.00018 2.53730 R15 2.07820 0.00001 0.00000 0.00003 0.00003 2.07823 R16 2.80268 0.00014 0.00000 -0.00020 -0.00020 2.80248 R17 2.08024 0.00001 0.00000 0.00002 0.00002 2.08026 R18 2.87388 -0.00007 0.00000 0.00012 0.00012 2.87400 R19 2.12434 -0.00003 0.00000 0.00007 0.00007 2.12441 R20 2.12753 0.00000 0.00000 0.00009 0.00009 2.12761 R21 2.80367 -0.00007 0.00000 0.00015 0.00015 2.80382 R22 2.13097 0.00003 0.00000 -0.00010 -0.00010 2.13088 R23 2.12246 0.00000 0.00000 0.00014 0.00014 2.12260 R24 2.07918 -0.00001 0.00000 0.00005 0.00005 2.07923 A1 1.88973 0.00000 0.00000 -0.00009 -0.00009 1.88965 A2 2.35236 -0.00001 0.00000 0.00012 0.00012 2.35247 A3 2.04110 0.00001 0.00000 -0.00003 -0.00003 2.04106 A4 1.88435 -0.00001 0.00000 0.00013 0.00013 1.88448 A5 2.12414 -0.00005 0.00000 0.00011 0.00011 2.12425 A6 2.27468 0.00007 0.00000 -0.00023 -0.00023 2.27444 A7 1.88468 -0.00006 0.00000 -0.00008 -0.00008 1.88460 A8 2.27440 0.00053 0.00000 0.00036 0.00036 2.27476 A9 2.12410 -0.00046 0.00000 -0.00027 -0.00028 2.12383 A10 1.89012 0.00008 0.00000 0.00004 0.00004 1.89017 A11 2.35032 -0.00009 0.00000 -0.00015 -0.00015 2.35017 A12 2.04270 0.00001 0.00000 0.00011 0.00011 2.04281 A13 1.87573 0.00000 0.00000 -0.00002 -0.00002 1.87571 A14 1.40563 0.00100 0.00000 0.00205 0.00205 1.40768 A15 1.61899 0.00068 0.00000 0.00430 0.00429 1.62328 A16 1.32703 -0.00054 0.00000 -0.00957 -0.00957 1.31746 A17 1.78821 -0.00014 0.00000 0.00350 0.00350 1.79171 A18 2.10354 -0.00005 0.00000 -0.00004 -0.00004 2.10350 A19 2.04853 0.00002 0.00000 -0.00018 -0.00018 2.04835 A20 2.13099 0.00003 0.00000 0.00025 0.00025 2.13124 A21 2.10367 -0.00010 0.00000 0.00011 0.00011 2.10378 A22 2.05058 0.00006 0.00000 -0.00002 -0.00002 2.05056 A23 2.12876 0.00004 0.00000 -0.00005 -0.00005 2.12871 A24 2.13936 0.00004 0.00000 0.00003 0.00002 2.13938 A25 2.12323 0.00000 0.00000 -0.00016 -0.00016 2.12307 A26 2.02020 -0.00004 0.00000 0.00011 0.00011 2.02031 A27 2.00099 -0.00005 0.00000 0.00042 0.00041 2.00140 A28 1.90690 0.00003 0.00000 0.00043 0.00043 1.90734 A29 1.87943 0.00005 0.00000 -0.00028 -0.00028 1.87915 A30 1.89757 0.00001 0.00000 0.00014 0.00014 1.89771 A31 1.91116 0.00000 0.00000 -0.00034 -0.00034 1.91082 A32 1.86295 -0.00004 0.00000 -0.00043 -0.00043 1.86251 A33 2.00035 0.00004 0.00000 0.00044 0.00043 2.00078 A34 1.90324 0.00006 0.00000 0.00059 0.00059 1.90383 A35 1.90200 -0.00010 0.00000 -0.00070 -0.00070 1.90130 A36 1.88321 -0.00001 0.00000 0.00045 0.00045 1.88366 A37 1.90989 -0.00003 0.00000 -0.00090 -0.00089 1.90900 A38 1.86002 0.00003 0.00000 0.00013 0.00013 1.86015 A39 2.13641 0.00008 0.00000 0.00073 0.00072 2.13713 A40 2.12378 -0.00001 0.00000 0.00043 0.00043 2.12421 A41 2.02267 -0.00007 0.00000 -0.00113 -0.00112 2.02155 D1 0.00269 -0.00006 0.00000 -0.00015 -0.00015 0.00254 D2 3.13829 0.00009 0.00000 0.00105 0.00105 3.13934 D3 -3.14066 -0.00007 0.00000 -0.00058 -0.00058 -3.14124 D4 -0.00507 0.00008 0.00000 0.00063 0.00063 -0.00444 D5 -0.01239 0.00006 0.00000 -0.00030 -0.00030 -0.01269 D6 3.13061 0.00007 0.00000 0.00004 0.00004 3.13065 D7 0.00760 0.00004 0.00000 0.00052 0.00052 0.00812 D8 -3.13678 0.00008 0.00000 0.00227 0.00227 -3.13451 D9 -3.12730 -0.00013 0.00000 -0.00083 -0.00083 -3.12813 D10 0.01150 -0.00009 0.00000 0.00092 0.00092 0.01243 D11 -0.01553 0.00000 0.00000 -0.00072 -0.00072 -0.01625 D12 3.11585 -0.00004 0.00000 -0.00066 -0.00066 3.11519 D13 3.12856 -0.00004 0.00000 -0.00230 -0.00229 3.12627 D14 -0.02324 -0.00008 0.00000 -0.00223 -0.00223 -0.02548 D15 -1.59986 -0.00076 0.00000 0.00474 0.00474 -1.59512 D16 1.53861 -0.00072 0.00000 0.00670 0.00670 1.54531 D17 0.01691 -0.00004 0.00000 0.00061 0.00061 0.01752 D18 -3.11653 0.00000 0.00000 0.00056 0.00056 -3.11596 D19 0.13198 0.00018 0.00000 -0.00478 -0.00479 0.12719 D20 -1.97631 0.00036 0.00000 -0.00450 -0.00449 -1.98081 D21 2.20578 0.00036 0.00000 -0.00315 -0.00314 2.20264 D22 -1.44915 0.00021 0.00000 0.00903 0.00903 -1.44012 D23 1.71192 0.00014 0.00000 0.00673 0.00673 1.71865 D24 -0.13318 -0.00001 0.00000 0.00044 0.00044 -0.13274 D25 3.02788 -0.00008 0.00000 -0.00186 -0.00186 3.02603 D26 2.99176 0.00000 0.00000 0.00270 0.00270 2.99446 D27 -0.13036 -0.00007 0.00000 0.00040 0.00040 -0.12996 D28 1.43559 0.00054 0.00000 0.00540 0.00540 1.44099 D29 -1.67747 0.00051 0.00000 0.00396 0.00396 -1.67352 D30 -0.04608 0.00005 0.00000 0.00612 0.00612 -0.03996 D31 3.12405 0.00002 0.00000 0.00467 0.00467 3.12872 D32 3.11297 0.00004 0.00000 0.00375 0.00375 3.11672 D33 -0.00009 0.00001 0.00000 0.00231 0.00231 0.00222 D34 -0.00564 -0.00007 0.00000 -0.00447 -0.00447 -0.01011 D35 -3.11554 -0.00002 0.00000 -0.00340 -0.00340 -3.11894 D36 3.11559 0.00001 0.00000 -0.00207 -0.00207 3.11353 D37 0.00569 0.00006 0.00000 -0.00100 -0.00100 0.00469 D38 0.29375 0.00011 0.00000 0.00200 0.00199 0.29575 D39 2.42835 0.00011 0.00000 0.00280 0.00280 2.43115 D40 -1.83777 0.00011 0.00000 0.00236 0.00236 -1.83541 D41 -2.87779 0.00006 0.00000 0.00098 0.00098 -2.87681 D42 -0.74319 0.00006 0.00000 0.00179 0.00179 -0.74140 D43 1.27386 0.00006 0.00000 0.00135 0.00135 1.27522 D44 -0.43437 -0.00009 0.00000 0.00405 0.00405 -0.43031 D45 1.67838 -0.00002 0.00000 0.00537 0.00537 1.68375 D46 -2.58086 0.00000 0.00000 0.00546 0.00546 -2.57540 D47 -2.57402 -0.00009 0.00000 0.00310 0.00310 -2.57093 D48 -0.46127 -0.00003 0.00000 0.00441 0.00441 -0.45686 D49 1.56267 -0.00001 0.00000 0.00450 0.00450 1.56717 D50 1.67983 -0.00006 0.00000 0.00372 0.00372 1.68355 D51 -2.49061 0.00001 0.00000 0.00503 0.00503 -2.48557 D52 -0.46667 0.00003 0.00000 0.00513 0.00513 -0.46154 D53 0.33248 0.00003 0.00000 -0.00821 -0.00821 0.32427 D54 -2.83610 0.00006 0.00000 -0.00682 -0.00682 -2.84292 D55 -1.79125 -0.00007 0.00000 -0.00958 -0.00958 -1.80083 D56 1.32335 -0.00005 0.00000 -0.00819 -0.00819 1.31516 D57 2.47471 -0.00009 0.00000 -0.00951 -0.00951 2.46521 D58 -0.69387 -0.00007 0.00000 -0.00812 -0.00812 -0.70199 Item Value Threshold Converged? Maximum Force 0.001002 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.036265 0.001800 NO RMS Displacement 0.009084 0.001200 NO Predicted change in Energy=-3.384396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869518 -0.918583 6.515097 2 6 0 -0.552524 -1.316297 6.762105 3 6 0 -1.158528 -0.307201 7.420293 4 6 0 -0.154935 0.786613 7.614196 5 8 0 1.070285 0.366010 7.060438 6 1 0 -0.945690 -2.276309 6.426511 7 1 0 -2.182503 -0.215448 7.782305 8 8 0 -0.184899 1.896531 8.112770 9 8 0 1.825380 -1.444436 5.976600 10 6 0 -2.681150 1.621136 3.707524 11 6 0 -1.335880 1.267981 3.299805 12 6 0 -0.293201 2.039585 3.646573 13 6 0 -0.448721 3.282343 4.440727 14 6 0 -1.778549 3.408921 5.167732 15 6 0 -2.890638 2.635790 4.561975 16 1 0 -3.508732 1.036990 3.279571 17 1 0 -1.212020 0.362155 2.688580 18 1 0 0.733297 1.800066 3.329156 19 1 0 0.382554 3.347537 5.194740 20 1 0 -1.651653 3.058579 6.231999 21 1 0 -3.904051 2.928199 4.875204 22 1 0 -2.063881 4.494078 5.219401 23 1 0 -0.319392 4.154053 3.740006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497128 0.000000 3 C 2.303505 1.348602 0.000000 4 C 2.272711 2.303556 1.497072 0.000000 5 O 1.409923 2.356410 2.355910 1.408800 0.000000 6 H 2.268534 1.090333 2.215917 3.378961 3.383470 7 H 3.378616 2.215741 1.089953 2.267911 3.382280 8 O 3.404294 3.504527 2.506773 1.217124 2.241736 9 O 1.216624 2.507561 3.504463 3.403079 2.241114 10 C 5.190364 4.742365 4.452136 4.726550 5.185618 11 C 4.470229 4.390861 4.414870 4.498924 4.554727 12 C 4.281483 4.586472 4.527378 4.163062 4.039111 13 C 4.867088 5.152384 4.718735 4.047948 4.204196 14 C 5.249280 5.135450 4.389535 3.936725 4.577936 15 C 5.530554 5.091792 4.453244 4.496618 5.204145 16 H 5.784632 5.138596 4.947311 5.486312 5.975999 17 H 4.540410 4.454856 4.779122 5.055619 4.931742 18 H 4.190444 4.811464 4.975638 4.491949 4.011551 19 H 4.492244 5.008229 4.548091 3.563845 3.583756 20 H 4.717443 4.541876 3.603289 3.051633 3.917293 21 H 6.346175 5.727903 4.948049 5.113153 6.007002 22 H 6.291308 6.198758 5.358719 4.808785 5.500305 23 H 5.903073 6.253972 5.843924 5.135762 5.225490 6 7 8 9 10 6 H 0.000000 7 H 2.759534 0.000000 8 O 4.564522 2.925763 0.000000 9 O 2.928014 4.564440 4.445954 0.000000 10 C 5.059129 4.497280 5.070829 5.903834 0.000000 11 C 4.742418 4.796889 4.988433 4.951364 1.449381 12 C 5.175010 5.075324 4.469799 4.696362 2.425101 13 C 5.923591 5.138744 3.933697 5.465610 2.877662 14 C 5.882178 4.487229 3.674274 6.098988 2.478522 15 C 5.602502 4.359076 4.525005 6.394548 1.342943 16 H 5.239309 4.858199 5.928447 6.471800 1.099664 17 H 4.583072 5.217422 5.729845 4.827075 2.186692 18 H 5.387897 5.691636 4.871894 4.327632 3.440004 19 H 5.908396 5.096065 3.307918 5.065182 3.818188 20 H 5.384909 3.661216 2.653116 5.694922 3.082058 21 H 6.184282 4.614919 5.037685 7.291049 2.137142 22 H 6.967467 5.363039 4.318496 7.139024 3.304632 23 H 6.997079 6.237300 4.922963 6.398866 3.463326 11 12 13 14 15 11 C 0.000000 12 C 1.342684 0.000000 13 C 2.479196 1.483009 0.000000 14 C 2.875540 2.528886 1.520855 0.000000 15 C 2.425128 2.817818 2.528970 1.483716 0.000000 16 H 2.185190 3.388145 3.969076 3.490665 2.140739 17 H 1.099754 2.139101 3.490007 3.968619 3.390691 18 H 2.136695 1.100827 2.197704 3.504019 3.918058 19 H 3.296718 2.136400 1.124190 2.162144 3.408924 20 H 3.450177 3.093246 2.169279 1.127611 2.121983 21 H 3.440016 3.916300 3.500499 2.198733 1.100283 22 H 3.823943 3.410811 2.164111 1.123232 2.137515 23 H 3.091349 2.116694 1.125884 2.173192 3.097105 16 17 18 19 20 16 H 0.000000 17 H 2.465676 0.000000 18 H 4.310401 2.502436 0.000000 19 H 4.914124 4.211415 2.449100 0.000000 20 H 4.031426 4.474350 3.962113 2.301609 0.000000 21 H 2.505791 4.314271 5.016766 4.318904 2.632715 22 H 4.219241 4.919707 4.319135 2.701890 1.804424 23 H 4.483299 4.034944 2.611170 1.805394 3.030679 21 22 23 21 H 0.000000 22 H 2.440630 0.000000 23 H 3.954892 2.312459 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476012 -0.758949 0.115074 2 6 0 -2.177328 -0.518697 -1.332150 3 6 0 -1.602377 0.696222 -1.442288 4 6 0 -1.496659 1.283618 -0.069329 5 8 0 -2.053826 0.369855 0.846815 6 1 0 -2.414687 -1.258764 -2.096864 7 1 0 -1.247572 1.231571 -2.322920 8 8 0 -1.047527 2.319260 0.385770 9 8 0 -2.977861 -1.669454 0.746977 10 6 0 2.547749 -0.894501 -1.182359 11 6 0 1.890988 -1.675627 -0.153179 12 6 0 1.679410 -1.156248 1.066772 13 6 0 2.106056 0.215318 1.435683 14 6 0 2.423256 1.120523 0.255434 15 6 0 2.817660 0.405938 -0.983608 16 1 0 2.822328 -1.412989 -2.112434 17 1 0 1.593548 -2.703256 -0.408066 18 1 0 1.201415 -1.740315 1.868150 19 1 0 1.303481 0.699402 2.056441 20 1 0 1.517815 1.749943 0.019819 21 1 0 3.326056 1.014233 -1.746585 22 1 0 3.240239 1.832342 0.551242 23 1 0 3.014629 0.124963 2.094429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1588977 0.5008318 0.4548617 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 433.3321258311 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002773 0.001006 0.000147 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.951321437064E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9980 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 0.000073141 -0.000008770 0.000084110 2 6 0.000136600 -0.000067551 -0.000124467 3 6 0.000108321 -0.000228503 0.000305223 4 6 -0.000053443 0.000051749 -0.000032753 5 8 -0.000032041 0.000068570 -0.000055111 6 1 0.000107446 -0.000139618 0.000133437 7 1 -0.000423230 0.000203927 -0.000189333 8 8 -0.000042638 0.000000288 -0.000059565 9 8 -0.000001440 -0.000014388 0.000012958 10 6 0.000002633 0.000030847 -0.000002948 11 6 -0.000290446 -0.000056973 -0.000674547 12 6 0.000215772 -0.000056290 0.000223924 13 6 -0.000057141 0.000235471 0.000080798 14 6 0.000057510 -0.000162505 -0.000074270 15 6 0.000382227 0.000184307 0.000164102 16 1 -0.000171611 0.000095809 0.000084334 17 1 0.000006745 -0.000027804 0.000027682 18 1 0.000036777 0.000001220 0.000057369 19 1 0.000009502 0.000088208 -0.000092933 20 1 -0.000031805 -0.000012545 0.000029639 21 1 0.000006101 -0.000208396 0.000179243 22 1 0.000033288 0.000012498 -0.000072662 23 1 -0.000072267 0.000010448 -0.000004229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674547 RMS 0.000154346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001120846 RMS 0.000199979 Search for a saddle point. Step number 68 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 63 64 65 66 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17798 0.00157 0.00436 0.01329 0.01696 Eigenvalues --- 0.01961 0.02292 0.02818 0.02912 0.03430 Eigenvalues --- 0.03898 0.04181 0.04630 0.04745 0.05059 Eigenvalues --- 0.05560 0.06220 0.06750 0.07746 0.07895 Eigenvalues --- 0.08200 0.08758 0.09338 0.10539 0.11629 Eigenvalues --- 0.12069 0.12952 0.14220 0.14439 0.15614 Eigenvalues --- 0.17798 0.18223 0.21189 0.23100 0.24352 Eigenvalues --- 0.25313 0.29265 0.31476 0.31874 0.32294 Eigenvalues --- 0.32740 0.33045 0.35718 0.36148 0.36346 Eigenvalues --- 0.36602 0.37495 0.38264 0.39430 0.41087 Eigenvalues --- 0.41774 0.43597 0.45780 0.49177 0.56316 Eigenvalues --- 0.66155 0.74152 0.77898 0.84543 1.18534 Eigenvalues --- 1.20107 2.10780 8.72434 Eigenvectors required to have negative eigenvalues: D19 D20 D21 R10 A14 1 0.47950 0.41071 0.37566 -0.29593 0.25438 A15 D29 D16 D28 D14 1 -0.19619 -0.15867 -0.13567 -0.12194 0.10733 RFO step: Lambda0=1.210145144D-06 Lambda=-3.63259905D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00264513 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82916 0.00005 0.00000 0.00005 0.00005 2.82921 R2 2.66437 0.00000 0.00000 -0.00001 -0.00001 2.66436 R3 2.29909 0.00000 0.00000 0.00000 0.00000 2.29908 R4 2.54849 0.00026 0.00000 0.00010 0.00010 2.54859 R5 2.06043 0.00004 0.00000 0.00001 0.00001 2.06044 R6 2.82906 -0.00002 0.00000 -0.00003 -0.00003 2.82903 R7 2.05971 0.00022 0.00000 -0.00001 -0.00001 2.05970 R8 2.66225 -0.00003 0.00000 -0.00001 -0.00001 2.66223 R9 2.30003 -0.00002 0.00000 0.00001 0.00001 2.30004 R10 8.49863 0.00011 0.00000 -0.00852 -0.00852 8.49011 R11 2.73893 0.00006 0.00000 0.00000 0.00000 2.73894 R12 2.53779 0.00005 0.00000 0.00008 0.00008 2.53788 R13 2.07806 0.00005 0.00000 -0.00001 -0.00001 2.07805 R14 2.53730 0.00035 0.00000 0.00013 0.00013 2.53743 R15 2.07823 0.00001 0.00000 -0.00001 -0.00001 2.07823 R16 2.80248 0.00016 0.00000 0.00007 0.00007 2.80256 R17 2.08026 0.00002 0.00000 0.00000 0.00000 2.08026 R18 2.87400 -0.00011 0.00000 -0.00012 -0.00012 2.87388 R19 2.12441 -0.00005 0.00000 -0.00016 -0.00016 2.12425 R20 2.12761 0.00000 0.00000 0.00001 0.00001 2.12762 R21 2.80382 -0.00011 0.00000 -0.00028 -0.00028 2.80353 R22 2.13088 0.00003 0.00000 0.00002 0.00002 2.13089 R23 2.12260 0.00000 0.00000 0.00008 0.00008 2.12268 R24 2.07923 -0.00001 0.00000 0.00006 0.00006 2.07929 A1 1.88965 0.00002 0.00000 0.00008 0.00008 1.88972 A2 2.35247 -0.00002 0.00000 -0.00007 -0.00007 2.35240 A3 2.04106 0.00000 0.00000 -0.00001 -0.00001 2.04106 A4 1.88448 -0.00005 0.00000 -0.00010 -0.00010 1.88439 A5 2.12425 -0.00005 0.00000 0.00000 0.00000 2.12425 A6 2.27444 0.00011 0.00000 0.00010 0.00010 2.27454 A7 1.88460 -0.00005 0.00000 0.00002 0.00002 1.88462 A8 2.27476 0.00049 0.00000 0.00037 0.00037 2.27513 A9 2.12383 -0.00044 0.00000 -0.00039 -0.00039 2.12343 A10 1.89017 0.00007 0.00000 0.00004 0.00004 1.89021 A11 2.35017 -0.00007 0.00000 -0.00005 -0.00005 2.35012 A12 2.04281 0.00000 0.00000 0.00001 0.00001 2.04282 A13 1.87571 0.00001 0.00000 -0.00004 -0.00004 1.87567 A14 1.40768 0.00112 0.00000 -0.00072 -0.00072 1.40697 A15 1.62328 0.00071 0.00000 0.00215 0.00215 1.62543 A16 1.31746 -0.00051 0.00000 -0.00280 -0.00280 1.31466 A17 1.79171 -0.00017 0.00000 0.00019 0.00019 1.79190 A18 2.10350 -0.00001 0.00000 -0.00022 -0.00022 2.10328 A19 2.04835 0.00002 0.00000 0.00050 0.00050 2.04885 A20 2.13124 -0.00001 0.00000 -0.00027 -0.00027 2.13097 A21 2.10378 -0.00012 0.00000 0.00006 0.00006 2.10384 A22 2.05056 0.00006 0.00000 -0.00004 -0.00004 2.05052 A23 2.12871 0.00006 0.00000 0.00000 0.00000 2.12871 A24 2.13938 0.00001 0.00000 0.00001 0.00001 2.13939 A25 2.12307 0.00004 0.00000 0.00013 0.00013 2.12320 A26 2.02031 -0.00004 0.00000 -0.00015 -0.00015 2.02016 A27 2.00140 -0.00004 0.00000 0.00006 0.00006 2.00146 A28 1.90734 0.00001 0.00000 -0.00024 -0.00024 1.90710 A29 1.87915 0.00004 0.00000 0.00003 0.00003 1.87918 A30 1.89771 0.00003 0.00000 0.00023 0.00023 1.89794 A31 1.91082 -0.00002 0.00000 -0.00012 -0.00012 1.91071 A32 1.86251 -0.00002 0.00000 0.00002 0.00002 1.86254 A33 2.00078 0.00005 0.00000 0.00017 0.00017 2.00094 A34 1.90383 0.00005 0.00000 0.00002 0.00002 1.90385 A35 1.90130 -0.00009 0.00000 -0.00004 -0.00004 1.90126 A36 1.88366 0.00000 0.00000 0.00036 0.00036 1.88403 A37 1.90900 -0.00003 0.00000 -0.00042 -0.00042 1.90858 A38 1.86015 0.00003 0.00000 -0.00011 -0.00011 1.86004 A39 2.13713 0.00008 0.00000 0.00045 0.00045 2.13758 A40 2.12421 -0.00009 0.00000 -0.00089 -0.00089 2.12332 A41 2.02155 0.00001 0.00000 0.00042 0.00042 2.02198 D1 0.00254 -0.00005 0.00000 -0.00028 -0.00028 0.00226 D2 3.13934 0.00007 0.00000 0.00002 0.00002 3.13936 D3 -3.14124 -0.00005 0.00000 -0.00031 -0.00031 -3.14155 D4 -0.00444 0.00007 0.00000 -0.00001 -0.00001 -0.00445 D5 -0.01269 0.00006 0.00000 0.00009 0.00009 -0.01260 D6 3.13065 0.00006 0.00000 0.00012 0.00012 3.13076 D7 0.00812 0.00002 0.00000 0.00033 0.00033 0.00845 D8 -3.13451 0.00004 0.00000 0.00100 0.00100 -3.13350 D9 -3.12813 -0.00011 0.00000 0.00000 0.00000 -3.12813 D10 0.01243 -0.00009 0.00000 0.00067 0.00067 0.01310 D11 -0.01625 0.00002 0.00000 -0.00028 -0.00028 -0.01653 D12 3.11519 -0.00004 0.00000 -0.00026 -0.00026 3.11493 D13 3.12627 -0.00001 0.00000 -0.00088 -0.00088 3.12539 D14 -0.02548 -0.00006 0.00000 -0.00086 -0.00086 -0.02633 D15 -1.59512 -0.00073 0.00000 0.00088 0.00088 -1.59425 D16 1.54531 -0.00071 0.00000 0.00162 0.00162 1.54694 D17 0.01752 -0.00005 0.00000 0.00010 0.00010 0.01762 D18 -3.11596 0.00000 0.00000 0.00008 0.00008 -3.11588 D19 0.12719 0.00017 0.00000 -0.00198 -0.00198 0.12521 D20 -1.98081 0.00033 0.00000 -0.00143 -0.00143 -1.98223 D21 2.20264 0.00037 0.00000 -0.00081 -0.00081 2.20183 D22 -1.44012 0.00018 0.00000 0.00246 0.00247 -1.43765 D23 1.71865 0.00013 0.00000 0.00155 0.00155 1.72020 D24 -0.13274 0.00001 0.00000 0.00051 0.00051 -0.13223 D25 3.02603 -0.00005 0.00000 -0.00040 -0.00040 3.02563 D26 2.99446 -0.00002 0.00000 0.00096 0.00096 2.99542 D27 -0.12996 -0.00007 0.00000 0.00005 0.00005 -0.12991 D28 1.44099 0.00053 0.00000 0.00246 0.00246 1.44345 D29 -1.67352 0.00052 0.00000 0.00316 0.00316 -1.67036 D30 -0.03996 -0.00001 0.00000 0.00153 0.00153 -0.03843 D31 3.12872 -0.00001 0.00000 0.00223 0.00223 3.13095 D32 3.11672 0.00001 0.00000 0.00105 0.00105 3.11777 D33 0.00222 0.00001 0.00000 0.00175 0.00175 0.00397 D34 -0.01011 -0.00003 0.00000 -0.00156 -0.00156 -0.01167 D35 -3.11894 -0.00001 0.00000 -0.00105 -0.00105 -3.11999 D36 3.11353 0.00003 0.00000 -0.00061 -0.00061 3.11292 D37 0.00469 0.00005 0.00000 -0.00010 -0.00010 0.00460 D38 0.29575 0.00006 0.00000 0.00061 0.00061 0.29636 D39 2.43115 0.00007 0.00000 0.00077 0.00077 2.43193 D40 -1.83541 0.00008 0.00000 0.00069 0.00069 -1.83472 D41 -2.87681 0.00004 0.00000 0.00013 0.00013 -2.87669 D42 -0.74140 0.00005 0.00000 0.00029 0.00029 -0.74111 D43 1.27522 0.00005 0.00000 0.00021 0.00021 1.27543 D44 -0.43031 -0.00008 0.00000 0.00128 0.00128 -0.42903 D45 1.68375 -0.00001 0.00000 0.00188 0.00188 1.68563 D46 -2.57540 0.00000 0.00000 0.00174 0.00174 -2.57367 D47 -2.57093 -0.00008 0.00000 0.00137 0.00137 -2.56955 D48 -0.45686 -0.00001 0.00000 0.00197 0.00197 -0.45489 D49 1.56717 0.00000 0.00000 0.00183 0.00183 1.56900 D50 1.68355 -0.00006 0.00000 0.00128 0.00128 1.68483 D51 -2.48557 0.00001 0.00000 0.00187 0.00187 -2.48370 D52 -0.46154 0.00002 0.00000 0.00174 0.00174 -0.45981 D53 0.32427 0.00008 0.00000 -0.00234 -0.00234 0.32193 D54 -2.84292 0.00008 0.00000 -0.00302 -0.00302 -2.84594 D55 -1.80083 -0.00002 0.00000 -0.00274 -0.00274 -1.80357 D56 1.31516 -0.00002 0.00000 -0.00342 -0.00342 1.31174 D57 2.46521 -0.00003 0.00000 -0.00259 -0.00259 2.46261 D58 -0.70199 -0.00003 0.00000 -0.00327 -0.00327 -0.70526 Item Value Threshold Converged? Maximum Force 0.001121 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.012366 0.001800 NO RMS Displacement 0.002645 0.001200 NO Predicted change in Energy=-1.211252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867655 -0.917627 6.513825 2 6 0 -0.554968 -1.313680 6.760310 3 6 0 -1.159850 -0.303907 7.418602 4 6 0 -0.155046 0.788753 7.612620 5 8 0 1.069828 0.366724 7.059200 6 1 0 -0.949133 -2.273241 6.424589 7 1 0 -2.183484 -0.210876 7.781239 8 8 0 -0.183888 1.898744 8.111109 9 8 0 1.823060 -1.444680 5.975691 10 6 0 -2.679865 1.619147 3.708201 11 6 0 -1.334553 1.267772 3.299077 12 6 0 -0.292157 2.039463 3.646755 13 6 0 -0.448286 3.281646 4.441764 14 6 0 -1.777977 3.407022 5.169098 15 6 0 -2.889392 2.632450 4.564314 16 1 0 -3.507540 1.034916 3.280564 17 1 0 -1.210307 0.362728 2.686777 18 1 0 0.734500 1.800841 3.329176 19 1 0 0.383224 3.346703 5.195405 20 1 0 -1.650199 3.057948 6.233685 21 1 0 -3.903051 2.921655 4.879828 22 1 0 -2.064775 4.491880 5.219880 23 1 0 -0.319709 4.153914 3.741594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497154 0.000000 3 C 2.303487 1.348656 0.000000 4 C 2.272665 2.303605 1.497057 0.000000 5 O 1.409918 2.356492 2.355925 1.408794 0.000000 6 H 2.268561 1.090336 2.216019 3.379023 3.383541 7 H 3.378652 2.215973 1.089948 2.267653 3.382160 8 O 3.404264 3.504573 2.506740 1.217129 2.241741 9 O 1.216622 2.507549 3.504441 3.403038 2.241102 10 C 5.185715 4.736246 4.446983 4.723214 5.182465 11 C 4.467695 4.387685 4.412616 4.497482 4.553181 12 C 4.278976 4.583324 4.524501 4.160668 4.037058 13 C 4.864055 5.148209 4.714243 4.044111 4.201477 14 C 5.245022 5.129594 4.383303 3.931925 4.574482 15 C 5.524405 5.083687 4.445275 4.490884 5.199364 16 H 5.780030 5.132468 4.942414 5.483295 5.973012 17 H 4.539111 4.453480 4.778820 5.055591 4.931239 18 H 4.189247 4.809953 4.974127 4.490380 4.010264 19 H 4.489701 5.004827 4.544297 3.560305 3.581261 20 H 4.714156 4.537400 3.598131 3.047325 3.914423 21 H 6.337955 5.716987 4.937082 5.105386 6.000572 22 H 6.287783 6.193300 5.352835 4.804729 5.497794 23 H 5.900477 6.250006 5.839383 5.131887 5.223038 6 7 8 9 10 6 H 0.000000 7 H 2.759977 0.000000 8 O 4.564582 2.925354 0.000000 9 O 2.927981 4.564501 4.445935 0.000000 10 C 5.052215 4.492774 5.068893 5.899566 0.000000 11 C 4.738792 4.795504 4.987766 4.948957 1.449382 12 C 5.171788 5.072978 4.467883 4.694394 2.425199 13 C 5.919393 5.134269 3.930193 5.463525 2.877839 14 C 5.876107 4.480726 3.670348 6.095660 2.478733 15 C 5.593839 4.351025 4.520822 6.389223 1.342987 16 H 5.232040 4.853988 5.926806 6.467411 1.099657 17 H 4.581242 5.218203 5.730293 4.825453 2.186662 18 H 5.386497 5.690563 4.870309 4.326941 3.440139 19 H 5.905068 5.092239 3.304471 5.063529 3.818211 20 H 5.380476 3.655753 2.649253 5.692429 3.083574 21 H 6.172428 4.603026 5.031869 7.283828 2.136685 22 H 6.961526 5.356358 4.315240 7.136474 3.303953 23 H 6.993065 6.232478 4.919035 6.397414 3.463595 11 12 13 14 15 11 C 0.000000 12 C 1.342750 0.000000 13 C 2.479292 1.483048 0.000000 14 C 2.875760 2.528914 1.520794 0.000000 15 C 2.425014 2.817655 2.528927 1.483566 0.000000 16 H 2.185506 3.388496 3.969284 3.490679 2.140616 17 H 1.099751 2.139158 3.490090 3.968865 3.390590 18 H 2.136832 1.100827 2.197638 3.503951 3.917873 19 H 3.296781 2.136195 1.124107 2.162203 3.408584 20 H 3.451997 3.094155 2.169243 1.127619 2.122133 21 H 3.439663 3.916285 3.500985 2.198908 1.100315 22 H 3.823294 3.410461 2.164063 1.123276 2.137110 23 H 3.091204 2.116756 1.125887 2.173054 3.097578 16 17 18 19 20 16 H 0.000000 17 H 2.466110 0.000000 18 H 4.310906 2.502622 0.000000 19 H 4.914165 4.211491 2.448651 0.000000 20 H 4.032778 4.476412 3.962736 2.301350 0.000000 21 H 2.504767 4.313751 5.016734 4.318843 2.631891 22 H 4.218189 4.919006 4.318841 2.702726 1.804393 23 H 4.483633 4.034711 2.611205 1.805345 3.030159 21 22 23 21 H 0.000000 22 H 2.441414 0.000000 23 H 3.956562 2.311884 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.474136 -0.758943 0.114666 2 6 0 -2.173719 -0.519368 -1.332339 3 6 0 -1.598985 0.695731 -1.442282 4 6 0 -1.494777 1.283597 -0.069426 5 8 0 -2.052905 0.370174 0.846463 6 1 0 -2.410148 -1.259803 -2.096988 7 1 0 -1.243854 1.231452 -2.322550 8 8 0 -1.046167 2.319438 0.385753 9 8 0 -2.976745 -1.669195 0.746327 10 6 0 2.545104 -0.896177 -1.181496 11 6 0 1.890272 -1.676508 -0.150483 12 6 0 1.678279 -1.155190 1.068641 13 6 0 2.104280 0.217202 1.435376 14 6 0 2.420464 1.120895 0.253775 15 6 0 2.813130 0.405025 -0.984898 16 1 0 2.819562 -1.415282 -2.111253 17 1 0 1.593829 -2.704871 -0.403553 18 1 0 1.200868 -1.738192 1.871141 19 1 0 1.301663 0.701402 2.055838 20 1 0 1.515215 1.750872 0.018875 21 1 0 3.318256 1.012696 -1.750585 22 1 0 3.238441 1.832414 0.547717 23 1 0 3.013237 0.128390 2.093807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1586867 0.5016418 0.4555052 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 433.4209748818 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000333 0.000053 0.000008 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.951341175891E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9980 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 0.000058577 -0.000015628 0.000051878 2 6 0.000121515 0.000001703 -0.000054798 3 6 0.000143509 -0.000280793 0.000308405 4 6 -0.000034601 0.000056646 -0.000027264 5 8 -0.000042747 0.000061563 -0.000052883 6 1 0.000104665 -0.000129264 0.000133806 7 1 -0.000440949 0.000182521 -0.000229665 8 8 -0.000040025 0.000000648 -0.000058113 9 8 0.000006268 -0.000018092 0.000011140 10 6 0.000076450 0.000104587 0.000038274 11 6 -0.000234809 -0.000044635 -0.000642422 12 6 0.000120220 -0.000038356 0.000151713 13 6 -0.000049717 0.000171551 0.000024816 14 6 0.000054731 -0.000088706 -0.000021537 15 6 0.000249401 0.000028467 0.000133288 16 1 -0.000139225 0.000065979 0.000077240 17 1 0.000012875 -0.000025815 0.000023273 18 1 0.000026484 -0.000012924 0.000049164 19 1 0.000037030 0.000107935 -0.000041974 20 1 -0.000043151 -0.000028395 0.000022561 21 1 0.000032018 -0.000117603 0.000176272 22 1 0.000045588 0.000015195 -0.000060525 23 1 -0.000064108 0.000003415 -0.000012649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642422 RMS 0.000138519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158961 RMS 0.000196352 Search for a saddle point. Step number 69 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 63 64 65 66 67 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17209 0.00199 0.00435 0.01328 0.01696 Eigenvalues --- 0.01950 0.02296 0.02831 0.02878 0.03433 Eigenvalues --- 0.03891 0.04182 0.04627 0.04746 0.04970 Eigenvalues --- 0.05550 0.06045 0.06692 0.07668 0.07902 Eigenvalues --- 0.08137 0.08739 0.09321 0.10487 0.11623 Eigenvalues --- 0.12069 0.12920 0.14159 0.14453 0.15610 Eigenvalues --- 0.17785 0.18136 0.21135 0.23102 0.24346 Eigenvalues --- 0.25305 0.29267 0.31476 0.31872 0.32289 Eigenvalues --- 0.32738 0.33045 0.35719 0.36146 0.36341 Eigenvalues --- 0.36600 0.37478 0.38264 0.39417 0.41088 Eigenvalues --- 0.41774 0.43592 0.45759 0.49162 0.56281 Eigenvalues --- 0.66061 0.74157 0.77898 0.84513 1.18533 Eigenvalues --- 1.20107 2.09417 8.72076 Eigenvectors required to have negative eigenvalues: D19 R10 D20 D21 A14 1 0.46328 -0.40616 0.39640 0.36778 0.25014 A15 D29 D16 D38 R7 1 -0.17883 -0.13007 -0.11481 0.11290 -0.10514 RFO step: Lambda0=1.269509691D-06 Lambda=-8.30394079D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00948597 RMS(Int)= 0.00002057 Iteration 2 RMS(Cart)= 0.00003494 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82921 0.00004 0.00000 -0.00007 -0.00007 2.82914 R2 2.66436 0.00000 0.00000 0.00017 0.00017 2.66453 R3 2.29908 0.00001 0.00000 -0.00001 -0.00001 2.29908 R4 2.54859 0.00018 0.00000 -0.00019 -0.00019 2.54840 R5 2.06044 0.00003 0.00000 0.00000 0.00000 2.06043 R6 2.82903 -0.00001 0.00000 0.00013 0.00013 2.82916 R7 2.05970 0.00022 0.00000 0.00035 0.00035 2.06005 R8 2.66223 -0.00003 0.00000 -0.00011 -0.00011 2.66212 R9 2.30004 -0.00002 0.00000 0.00001 0.00001 2.30005 R10 8.49011 0.00012 0.00000 -0.02613 -0.02613 8.46399 R11 2.73894 0.00005 0.00000 0.00003 0.00002 2.73896 R12 2.53788 0.00004 0.00000 -0.00004 -0.00005 2.53783 R13 2.07805 0.00004 0.00000 0.00010 0.00010 2.07815 R14 2.53743 0.00024 0.00000 -0.00026 -0.00026 2.53717 R15 2.07823 0.00001 0.00000 0.00003 0.00003 2.07826 R16 2.80256 0.00014 0.00000 -0.00030 -0.00029 2.80226 R17 2.08026 0.00001 0.00000 0.00003 0.00003 2.08029 R18 2.87388 -0.00006 0.00000 0.00019 0.00019 2.87408 R19 2.12425 0.00001 0.00000 0.00011 0.00011 2.12437 R20 2.12762 0.00000 0.00000 0.00011 0.00011 2.12773 R21 2.80353 -0.00005 0.00000 0.00023 0.00023 2.80376 R22 2.13089 0.00003 0.00000 -0.00009 -0.00009 2.13080 R23 2.12268 0.00000 0.00000 0.00017 0.00017 2.12285 R24 2.07929 -0.00001 0.00000 0.00005 0.00005 2.07935 A1 1.88972 0.00001 0.00000 -0.00012 -0.00012 1.88960 A2 2.35240 -0.00001 0.00000 0.00014 0.00014 2.35255 A3 2.04106 0.00001 0.00000 -0.00002 -0.00002 2.04103 A4 1.88439 -0.00002 0.00000 0.00017 0.00017 1.88456 A5 2.12425 -0.00007 0.00000 0.00010 0.00010 2.12435 A6 2.27454 0.00008 0.00000 -0.00027 -0.00027 2.27427 A7 1.88462 -0.00006 0.00000 -0.00009 -0.00009 1.88453 A8 2.27513 0.00045 0.00000 0.00032 0.00031 2.27544 A9 2.12343 -0.00039 0.00000 -0.00022 -0.00022 2.12321 A10 1.89021 0.00006 0.00000 0.00002 0.00002 1.89023 A11 2.35012 -0.00006 0.00000 -0.00013 -0.00013 2.34999 A12 2.04282 0.00000 0.00000 0.00011 0.00011 2.04293 A13 1.87567 0.00001 0.00000 0.00000 0.00000 1.87567 A14 1.40697 0.00116 0.00000 -0.00415 -0.00415 1.40282 A15 1.62543 0.00073 0.00000 0.00890 0.00889 1.63432 A16 1.31466 -0.00051 0.00000 -0.01021 -0.01021 1.30446 A17 1.79190 -0.00018 0.00000 -0.00096 -0.00096 1.79094 A18 2.10328 0.00003 0.00000 0.00006 0.00006 2.10334 A19 2.04885 -0.00003 0.00000 -0.00043 -0.00043 2.04842 A20 2.13097 0.00000 0.00000 0.00041 0.00040 2.13137 A21 2.10384 -0.00011 0.00000 0.00013 0.00012 2.10396 A22 2.05052 0.00007 0.00000 0.00002 0.00003 2.05055 A23 2.12871 0.00005 0.00000 -0.00011 -0.00011 2.12860 A24 2.13939 0.00002 0.00000 0.00012 0.00011 2.13950 A25 2.12320 0.00001 0.00000 -0.00028 -0.00028 2.12292 A26 2.02016 -0.00003 0.00000 0.00015 0.00015 2.02031 A27 2.00146 -0.00003 0.00000 0.00066 0.00066 2.00212 A28 1.90710 0.00002 0.00000 0.00048 0.00048 1.90758 A29 1.87918 0.00003 0.00000 -0.00039 -0.00039 1.87880 A30 1.89794 0.00001 0.00000 0.00010 0.00010 1.89804 A31 1.91071 -0.00001 0.00000 -0.00046 -0.00046 1.91025 A32 1.86254 -0.00002 0.00000 -0.00048 -0.00048 1.86206 A33 2.00094 0.00003 0.00000 0.00064 0.00062 2.00157 A34 1.90385 0.00007 0.00000 0.00071 0.00072 1.90456 A35 1.90126 -0.00010 0.00000 -0.00086 -0.00086 1.90040 A36 1.88403 -0.00001 0.00000 0.00040 0.00040 1.88443 A37 1.90858 -0.00001 0.00000 -0.00105 -0.00105 1.90754 A38 1.86004 0.00002 0.00000 0.00016 0.00016 1.86020 A39 2.13758 0.00004 0.00000 0.00085 0.00083 2.13841 A40 2.12332 0.00001 0.00000 0.00067 0.00068 2.12400 A41 2.02198 -0.00005 0.00000 -0.00148 -0.00147 2.02051 D1 0.00226 -0.00004 0.00000 -0.00005 -0.00005 0.00222 D2 3.13936 0.00007 0.00000 0.00135 0.00135 3.14071 D3 -3.14155 -0.00004 0.00000 -0.00070 -0.00070 3.14094 D4 -0.00445 0.00006 0.00000 0.00070 0.00070 -0.00375 D5 -0.01260 0.00005 0.00000 -0.00042 -0.00042 -0.01301 D6 3.13076 0.00006 0.00000 0.00010 0.00010 3.13086 D7 0.00845 0.00001 0.00000 0.00046 0.00046 0.00891 D8 -3.13350 0.00003 0.00000 0.00290 0.00290 -3.13061 D9 -3.12813 -0.00011 0.00000 -0.00110 -0.00110 -3.12922 D10 0.01310 -0.00009 0.00000 0.00134 0.00134 0.01444 D11 -0.01653 0.00002 0.00000 -0.00073 -0.00073 -0.01727 D12 3.11493 -0.00004 0.00000 -0.00055 -0.00055 3.11439 D13 3.12539 0.00001 0.00000 -0.00292 -0.00292 3.12247 D14 -0.02633 -0.00006 0.00000 -0.00273 -0.00273 -0.02906 D15 -1.59425 -0.00072 0.00000 0.00149 0.00149 -1.59275 D16 1.54694 -0.00070 0.00000 0.00422 0.00422 1.55116 D17 0.01762 -0.00005 0.00000 0.00069 0.00069 0.01832 D18 -3.11588 0.00000 0.00000 0.00054 0.00054 -3.11534 D19 0.12521 0.00020 0.00000 -0.00630 -0.00632 0.11889 D20 -1.98223 0.00032 0.00000 -0.00488 -0.00485 -1.98708 D21 2.20183 0.00034 0.00000 -0.00437 -0.00438 2.19745 D22 -1.43765 0.00017 0.00000 0.00757 0.00757 -1.43008 D23 1.72020 0.00012 0.00000 0.00480 0.00480 1.72501 D24 -0.13223 0.00001 0.00000 0.00096 0.00096 -0.13127 D25 3.02563 -0.00004 0.00000 -0.00181 -0.00181 3.02382 D26 2.99542 -0.00002 0.00000 0.00382 0.00382 2.99924 D27 -0.12991 -0.00007 0.00000 0.00105 0.00105 -0.12886 D28 1.44345 0.00053 0.00000 0.01170 0.01171 1.45516 D29 -1.67036 0.00051 0.00000 0.00985 0.00986 -1.66050 D30 -0.03843 -0.00002 0.00000 0.00730 0.00730 -0.03113 D31 3.13095 -0.00005 0.00000 0.00545 0.00545 3.13640 D32 3.11777 0.00001 0.00000 0.00432 0.00432 3.12209 D33 0.00397 -0.00001 0.00000 0.00246 0.00246 0.00643 D34 -0.01167 -0.00002 0.00000 -0.00516 -0.00516 -0.01683 D35 -3.11999 -0.00001 0.00000 -0.00435 -0.00435 -3.12434 D36 3.11292 0.00003 0.00000 -0.00227 -0.00226 3.11065 D37 0.00460 0.00004 0.00000 -0.00145 -0.00145 0.00315 D38 0.29636 0.00004 0.00000 0.00128 0.00128 0.29763 D39 2.43193 0.00005 0.00000 0.00224 0.00224 2.43417 D40 -1.83472 0.00006 0.00000 0.00171 0.00171 -1.83300 D41 -2.87669 0.00003 0.00000 0.00050 0.00050 -2.87618 D42 -0.74111 0.00005 0.00000 0.00147 0.00147 -0.73965 D43 1.27543 0.00005 0.00000 0.00094 0.00094 1.27637 D44 -0.42903 -0.00007 0.00000 0.00625 0.00625 -0.42278 D45 1.68563 -0.00001 0.00000 0.00773 0.00773 1.69336 D46 -2.57367 0.00000 0.00000 0.00784 0.00784 -2.56583 D47 -2.56955 -0.00009 0.00000 0.00509 0.00509 -2.56446 D48 -0.45489 -0.00003 0.00000 0.00657 0.00657 -0.44832 D49 1.56900 -0.00002 0.00000 0.00668 0.00668 1.57568 D50 1.68483 -0.00006 0.00000 0.00586 0.00586 1.69069 D51 -2.48370 0.00000 0.00000 0.00734 0.00734 -2.47636 D52 -0.45981 0.00001 0.00000 0.00745 0.00745 -0.45236 D53 0.32193 0.00008 0.00000 -0.01074 -0.01074 0.31119 D54 -2.84594 0.00010 0.00000 -0.00896 -0.00896 -2.85490 D55 -1.80357 -0.00002 0.00000 -0.01237 -0.01237 -1.81594 D56 1.31174 0.00000 0.00000 -0.01059 -0.01059 1.30115 D57 2.46261 -0.00004 0.00000 -0.01222 -0.01223 2.45039 D58 -0.70526 -0.00002 0.00000 -0.01044 -0.01045 -0.71570 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.041007 0.001800 NO RMS Displacement 0.009480 0.001200 NO Predicted change in Energy=-3.529255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.859675 -0.914730 6.508156 2 6 0 -0.564095 -1.305784 6.755788 3 6 0 -1.165186 -0.293896 7.414097 4 6 0 -0.156705 0.795752 7.606500 5 8 0 1.066488 0.369225 7.052956 6 1 0 -0.961555 -2.264612 6.421863 7 1 0 -2.187721 -0.198031 7.779642 8 8 0 -0.181820 1.906272 8.104030 9 8 0 1.813131 -1.445367 5.970098 10 6 0 -2.674030 1.611679 3.711543 11 6 0 -1.328618 1.267753 3.296419 12 6 0 -0.287974 2.040573 3.646308 13 6 0 -0.446610 3.280201 4.444509 14 6 0 -1.775739 3.401119 5.173838 15 6 0 -2.884894 2.619181 4.574111 16 1 0 -3.500312 1.024722 3.284813 17 1 0 -1.202560 0.365764 2.679966 18 1 0 0.739038 1.805070 3.327495 19 1 0 0.385859 3.346537 5.197068 20 1 0 -1.644729 3.057758 6.239837 21 1 0 -3.898125 2.899955 4.898585 22 1 0 -2.068034 4.484819 5.219718 23 1 0 -0.321397 4.154335 3.745967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497119 0.000000 3 C 2.303524 1.348554 0.000000 4 C 2.272693 2.303504 1.497126 0.000000 5 O 1.410007 2.356431 2.355954 1.408736 0.000000 6 H 2.268591 1.090335 2.215787 3.378901 3.383538 7 H 3.378898 2.216203 1.090134 2.267732 3.382266 8 O 3.404347 3.504454 2.506742 1.217137 2.241772 9 O 1.216619 2.507588 3.504481 3.403040 2.241161 10 C 5.166320 4.714960 4.429079 4.708860 5.167225 11 C 4.457254 4.378907 4.406896 4.491432 4.544827 12 C 4.270959 4.576375 4.518349 4.153304 4.029048 13 C 4.854119 5.136835 4.702019 4.031714 4.191330 14 C 5.229949 5.111319 4.364021 3.914979 4.560890 15 C 5.500078 5.054817 4.416893 4.468031 5.178841 16 H 5.758550 5.108845 4.923673 5.468923 5.956865 17 H 4.532937 4.451296 4.780015 5.054646 4.926625 18 H 4.186702 4.809237 4.973132 4.486754 4.005988 19 H 4.483508 4.997610 4.535825 3.550527 3.573788 20 H 4.703689 4.524873 3.583634 3.032929 3.903853 21 H 6.307076 5.679190 4.898719 5.075304 5.974387 22 H 6.275881 6.176766 5.335406 4.791568 5.488543 23 H 5.892371 6.239457 5.826999 5.119660 5.214351 6 7 8 9 10 6 H 0.000000 7 H 2.760037 0.000000 8 O 4.564421 2.925228 0.000000 9 O 2.928162 4.564769 4.446008 0.000000 10 C 5.030312 4.478949 5.058838 5.880580 0.000000 11 C 4.730828 4.794358 4.983570 4.937628 1.449395 12 C 5.166433 5.069994 4.461008 4.686835 2.425174 13 C 5.909318 5.123737 3.917893 5.455717 2.877952 14 C 5.858410 4.462491 3.655294 6.082964 2.479380 15 C 5.564607 4.324138 4.502797 6.367164 1.342962 16 H 5.206350 4.839577 5.917294 6.445523 1.099708 17 H 4.580257 5.224471 5.730231 4.816592 2.186705 18 H 5.387897 5.692095 4.865543 4.324624 3.440047 19 H 5.899206 5.084974 3.293486 5.059350 3.818303 20 H 5.369123 3.642253 2.634623 5.683985 3.089155 21 H 6.133235 4.563277 5.007315 7.255923 2.137085 22 H 6.944369 5.338223 4.304180 7.126965 3.301024 23 H 6.983774 6.220675 4.905709 6.392154 3.464270 11 12 13 14 15 11 C 0.000000 12 C 1.342614 0.000000 13 C 2.479112 1.482893 0.000000 14 C 2.876780 2.529403 1.520896 0.000000 15 C 2.425046 2.817729 2.529619 1.483686 0.000000 16 H 2.185281 3.388472 3.969531 3.491393 2.140870 17 H 1.099768 2.138987 3.489845 3.970051 3.390563 18 H 2.136557 1.100843 2.197611 3.504348 3.917870 19 H 3.297459 2.136457 1.124166 2.162412 3.408071 20 H 3.459444 3.098684 2.169832 1.127570 2.122499 21 H 3.439969 3.916622 3.501961 2.198056 1.100343 22 H 3.820383 3.408603 2.163578 1.123365 2.136510 23 H 3.090136 2.116375 1.125944 2.172846 3.100651 16 17 18 19 20 16 H 0.000000 17 H 2.465711 0.000000 18 H 4.310783 2.502138 0.000000 19 H 4.914251 4.212348 2.448705 0.000000 20 H 4.038389 4.484978 3.966523 2.300879 0.000000 21 H 2.505796 4.313985 5.017009 4.317528 2.627100 22 H 4.215157 4.915893 4.317548 2.705142 1.804532 23 H 4.484712 4.033122 2.611261 1.805116 3.028708 21 22 23 21 H 0.000000 22 H 2.442162 0.000000 23 H 3.961690 2.309092 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.466852 -0.759191 0.113213 2 6 0 -2.164344 -0.517647 -1.332992 3 6 0 -1.590045 0.697741 -1.440744 4 6 0 -1.487564 1.283771 -0.066897 5 8 0 -2.047140 0.369319 0.846989 6 1 0 -2.400380 -1.256624 -2.099171 7 1 0 -1.235892 1.235956 -2.320114 8 8 0 -1.039420 2.319014 0.390115 9 8 0 -2.970511 -1.670137 0.743027 10 6 0 2.532638 -0.900065 -1.181437 11 6 0 1.886762 -1.679493 -0.144093 12 6 0 1.676073 -1.153749 1.073205 13 6 0 2.100241 0.220662 1.433828 14 6 0 2.411306 1.121658 0.248683 15 6 0 2.794117 0.403486 -0.991885 16 1 0 2.803343 -1.421556 -2.111020 17 1 0 1.593502 -2.710088 -0.391806 18 1 0 1.201769 -1.734878 1.878922 19 1 0 1.299137 0.705485 2.055865 20 1 0 1.507269 1.755203 0.019000 21 1 0 3.287857 1.012347 -1.764067 22 1 0 3.234373 1.829921 0.536557 23 1 0 3.011614 0.135630 2.089509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1575509 0.5046469 0.4579362 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 433.7376430240 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000256 -0.000235 0.000101 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.951374352310E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9980 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 0.000064422 0.000044279 0.000062998 2 6 0.000131917 -0.000165625 -0.000044922 3 6 0.000071167 -0.000179099 0.000533374 4 6 -0.000071460 0.000027270 -0.000025267 5 8 -0.000028613 0.000036872 -0.000096510 6 1 0.000107439 -0.000124268 0.000083493 7 1 -0.000344872 0.000191809 -0.000366025 8 8 -0.000026483 0.000010913 -0.000043909 9 8 -0.000012002 -0.000004640 0.000010148 10 6 0.000083484 0.000013285 0.000135779 11 6 -0.000364642 -0.000155438 -0.000606403 12 6 0.000241682 0.000059215 0.000061954 13 6 -0.000058363 0.000245774 0.000166638 14 6 0.000037124 -0.000177864 -0.000122941 15 6 0.000333941 0.000217795 0.000068272 16 1 -0.000148030 0.000097994 0.000136182 17 1 -0.000004630 -0.000024000 0.000021476 18 1 0.000037858 0.000026061 0.000030209 19 1 0.000006010 0.000054653 -0.000053683 20 1 0.000000949 -0.000046448 0.000002781 21 1 -0.000010558 -0.000147662 0.000062865 22 1 0.000016759 0.000004158 0.000003342 23 1 -0.000063098 -0.000005035 -0.000019853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606403 RMS 0.000158595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001305138 RMS 0.000204318 Search for a saddle point. Step number 70 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 63 64 65 66 67 68 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16025 0.00213 0.00440 0.01330 0.01689 Eigenvalues --- 0.01842 0.02296 0.02703 0.02863 0.03343 Eigenvalues --- 0.03871 0.04182 0.04611 0.04704 0.04806 Eigenvalues --- 0.05498 0.05830 0.06658 0.07584 0.07902 Eigenvalues --- 0.08089 0.08731 0.09279 0.10420 0.11622 Eigenvalues --- 0.12069 0.12876 0.14066 0.14448 0.15607 Eigenvalues --- 0.17761 0.18055 0.21089 0.23123 0.24352 Eigenvalues --- 0.25290 0.29265 0.31476 0.31863 0.32286 Eigenvalues --- 0.32733 0.33045 0.35722 0.36145 0.36335 Eigenvalues --- 0.36593 0.37450 0.38253 0.39402 0.41091 Eigenvalues --- 0.41777 0.43591 0.45707 0.49149 0.56233 Eigenvalues --- 0.65897 0.74156 0.77900 0.84482 1.18531 Eigenvalues --- 1.20106 2.07137 8.71435 Eigenvectors required to have negative eigenvalues: D19 R10 D20 D21 A14 1 0.46765 -0.40550 0.39765 0.36915 0.23502 A15 D38 D29 R7 D16 1 -0.17686 0.12006 -0.11720 -0.11471 -0.11254 RFO step: Lambda0=1.161029813D-06 Lambda=-3.61026930D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00190713 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82914 0.00005 0.00000 0.00009 0.00009 2.82924 R2 2.66453 -0.00003 0.00000 -0.00006 -0.00006 2.66446 R3 2.29908 -0.00001 0.00000 0.00000 0.00000 2.29908 R4 2.54840 0.00030 0.00000 0.00018 0.00018 2.54858 R5 2.06043 0.00004 0.00000 0.00001 0.00001 2.06044 R6 2.82916 -0.00003 0.00000 -0.00006 -0.00006 2.82909 R7 2.06005 0.00009 0.00000 -0.00021 -0.00021 2.05985 R8 2.66212 -0.00002 0.00000 0.00002 0.00002 2.66214 R9 2.30005 -0.00001 0.00000 0.00001 0.00001 2.30007 R10 8.46399 0.00016 0.00000 0.00093 0.00093 8.46492 R11 2.73896 0.00002 0.00000 -0.00009 -0.00009 2.73887 R12 2.53783 -0.00003 0.00000 0.00006 0.00006 2.53789 R13 2.07815 0.00001 0.00000 -0.00005 -0.00005 2.07809 R14 2.53717 0.00039 0.00000 0.00023 0.00023 2.53740 R15 2.07826 0.00001 0.00000 -0.00002 -0.00002 2.07824 R16 2.80226 0.00017 0.00000 0.00017 0.00017 2.80243 R17 2.08029 0.00002 0.00000 0.00000 0.00000 2.08029 R18 2.87408 -0.00011 0.00000 -0.00020 -0.00020 2.87388 R19 2.12437 -0.00003 0.00000 -0.00019 -0.00019 2.12417 R20 2.12773 0.00000 0.00000 -0.00003 -0.00003 2.12769 R21 2.80376 -0.00013 0.00000 -0.00040 -0.00040 2.80336 R22 2.13080 0.00002 0.00000 0.00006 0.00006 2.13086 R23 2.12285 0.00000 0.00000 0.00005 0.00005 2.12290 R24 2.07935 -0.00001 0.00000 0.00006 0.00006 2.07941 A1 1.88960 0.00004 0.00000 0.00014 0.00014 1.88974 A2 2.35255 -0.00003 0.00000 -0.00014 -0.00014 2.35241 A3 2.04103 -0.00001 0.00000 0.00000 0.00000 2.04103 A4 1.88456 -0.00007 0.00000 -0.00018 -0.00018 1.88438 A5 2.12435 -0.00006 0.00000 -0.00004 -0.00004 2.12431 A6 2.27427 0.00013 0.00000 0.00021 0.00021 2.27448 A7 1.88453 -0.00005 0.00000 0.00005 0.00005 1.88458 A8 2.27544 0.00042 0.00000 0.00027 0.00027 2.27572 A9 2.12321 -0.00037 0.00000 -0.00033 -0.00033 2.12288 A10 1.89023 0.00006 0.00000 0.00005 0.00005 1.89027 A11 2.34999 -0.00005 0.00000 -0.00003 -0.00003 2.34996 A12 2.04293 -0.00001 0.00000 -0.00002 -0.00002 2.04291 A13 1.87567 0.00002 0.00000 -0.00006 -0.00006 1.87561 A14 1.40282 0.00131 0.00000 -0.00197 -0.00197 1.40085 A15 1.63432 0.00075 0.00000 0.00173 0.00173 1.63605 A16 1.30446 -0.00047 0.00000 0.00045 0.00045 1.30491 A17 1.79094 -0.00022 0.00000 -0.00215 -0.00216 1.78878 A18 2.10334 0.00006 0.00000 -0.00017 -0.00017 2.10317 A19 2.04842 0.00000 0.00000 0.00067 0.00067 2.04909 A20 2.13137 -0.00006 0.00000 -0.00050 -0.00050 2.13087 A21 2.10396 -0.00015 0.00000 0.00002 0.00002 2.10398 A22 2.05055 0.00006 0.00000 -0.00004 -0.00004 2.05051 A23 2.12860 0.00008 0.00000 0.00001 0.00001 2.12862 A24 2.13950 -0.00002 0.00000 0.00008 0.00008 2.13958 A25 2.12292 0.00006 0.00000 0.00021 0.00021 2.12313 A26 2.02031 -0.00004 0.00000 -0.00029 -0.00029 2.02002 A27 2.00212 -0.00003 0.00000 0.00004 0.00004 2.00216 A28 1.90758 0.00000 0.00000 -0.00059 -0.00059 1.90699 A29 1.87880 0.00003 0.00000 0.00019 0.00019 1.87899 A30 1.89804 0.00004 0.00000 0.00020 0.00020 1.89825 A31 1.91025 -0.00003 0.00000 0.00003 0.00003 1.91028 A32 1.86206 -0.00001 0.00000 0.00013 0.00013 1.86218 A33 2.00157 0.00005 0.00000 0.00018 0.00018 2.00175 A34 1.90456 0.00005 0.00000 -0.00025 -0.00025 1.90431 A35 1.90040 -0.00009 0.00000 0.00026 0.00026 1.90066 A36 1.88443 -0.00001 0.00000 0.00023 0.00023 1.88465 A37 1.90754 -0.00002 0.00000 -0.00027 -0.00027 1.90726 A38 1.86020 0.00002 0.00000 -0.00018 -0.00018 1.86003 A39 2.13841 0.00006 0.00000 0.00030 0.00030 2.13871 A40 2.12400 -0.00011 0.00000 -0.00121 -0.00121 2.12279 A41 2.02051 0.00005 0.00000 0.00089 0.00089 2.02139 D1 0.00222 -0.00002 0.00000 -0.00029 -0.00029 0.00192 D2 3.14071 0.00004 0.00000 -0.00044 -0.00044 3.14027 D3 3.14094 -0.00002 0.00000 -0.00017 -0.00017 3.14077 D4 -0.00375 0.00004 0.00000 -0.00032 -0.00032 -0.00407 D5 -0.01301 0.00005 0.00000 0.00020 0.00020 -0.01281 D6 3.13086 0.00005 0.00000 0.00011 0.00011 3.13097 D7 0.00891 -0.00001 0.00000 0.00025 0.00025 0.00917 D8 -3.13061 -0.00001 0.00000 0.00065 0.00065 -3.12996 D9 -3.12922 -0.00008 0.00000 0.00042 0.00042 -3.12880 D10 0.01444 -0.00008 0.00000 0.00082 0.00082 0.01526 D11 -0.01727 0.00004 0.00000 -0.00014 -0.00014 -0.01740 D12 3.11439 -0.00004 0.00000 -0.00014 -0.00014 3.11425 D13 3.12247 0.00004 0.00000 -0.00049 -0.00049 3.12198 D14 -0.02906 -0.00004 0.00000 -0.00049 -0.00049 -0.02955 D15 -1.59275 -0.00067 0.00000 -0.00090 -0.00090 -1.59365 D16 1.55116 -0.00067 0.00000 -0.00046 -0.00046 1.55070 D17 0.01832 -0.00006 0.00000 -0.00005 -0.00005 0.01826 D18 -3.11534 0.00001 0.00000 -0.00005 -0.00005 -3.11539 D19 0.11889 0.00018 0.00000 -0.00025 -0.00025 0.11863 D20 -1.98708 0.00029 0.00000 0.00045 0.00045 -1.98664 D21 2.19745 0.00036 0.00000 0.00052 0.00052 2.19797 D22 -1.43008 0.00013 0.00000 -0.00088 -0.00088 -1.43096 D23 1.72501 0.00010 0.00000 -0.00086 -0.00086 1.72414 D24 -0.13127 0.00003 0.00000 0.00070 0.00070 -0.13057 D25 3.02382 0.00000 0.00000 0.00071 0.00071 3.02453 D26 2.99924 -0.00004 0.00000 0.00048 0.00048 2.99972 D27 -0.12886 -0.00007 0.00000 0.00050 0.00050 -0.12836 D28 1.45516 0.00052 0.00000 0.00192 0.00192 1.45707 D29 -1.66050 0.00052 0.00000 0.00317 0.00317 -1.65733 D30 -0.03113 -0.00009 0.00000 -0.00051 -0.00051 -0.03163 D31 3.13640 -0.00008 0.00000 0.00075 0.00075 3.13715 D32 3.12209 -0.00002 0.00000 -0.00029 -0.00029 3.12180 D33 0.00643 -0.00001 0.00000 0.00097 0.00097 0.00740 D34 -0.01683 0.00003 0.00000 0.00015 0.00015 -0.01668 D35 -3.12434 0.00001 0.00000 0.00023 0.00023 -3.12411 D36 3.11065 0.00005 0.00000 0.00014 0.00014 3.11079 D37 0.00315 0.00004 0.00000 0.00021 0.00021 0.00336 D38 0.29763 -0.00001 0.00000 -0.00109 -0.00109 0.29654 D39 2.43417 0.00001 0.00000 -0.00125 -0.00125 2.43292 D40 -1.83300 0.00002 0.00000 -0.00130 -0.00130 -1.83430 D41 -2.87618 0.00000 0.00000 -0.00115 -0.00115 -2.87733 D42 -0.73965 0.00003 0.00000 -0.00131 -0.00131 -0.74095 D43 1.27637 0.00004 0.00000 -0.00136 -0.00136 1.27501 D44 -0.42278 -0.00007 0.00000 0.00119 0.00119 -0.42159 D45 1.69336 0.00000 0.00000 0.00142 0.00142 1.69478 D46 -2.56583 0.00000 0.00000 0.00121 0.00121 -2.56461 D47 -2.56446 -0.00007 0.00000 0.00177 0.00177 -2.56269 D48 -0.44832 -0.00001 0.00000 0.00200 0.00200 -0.44632 D49 1.57568 -0.00001 0.00000 0.00180 0.00180 1.57748 D50 1.69069 -0.00007 0.00000 0.00149 0.00149 1.69218 D51 -2.47636 -0.00001 0.00000 0.00172 0.00172 -2.47464 D52 -0.45236 -0.00001 0.00000 0.00151 0.00151 -0.45084 D53 0.31119 0.00013 0.00000 -0.00041 -0.00041 0.31078 D54 -2.85490 0.00013 0.00000 -0.00163 -0.00163 -2.85653 D55 -1.81594 0.00004 0.00000 -0.00038 -0.00038 -1.81632 D56 1.30115 0.00003 0.00000 -0.00159 -0.00159 1.29955 D57 2.45039 0.00004 0.00000 -0.00015 -0.00015 2.45024 D58 -0.71570 0.00003 0.00000 -0.00137 -0.00137 -0.71707 Item Value Threshold Converged? Maximum Force 0.001305 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.006578 0.001800 NO RMS Displacement 0.001908 0.001200 NO Predicted change in Energy=-1.224329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858143 -0.914001 6.507296 2 6 0 -0.565110 -1.306466 6.755957 3 6 0 -1.166521 -0.295036 7.414869 4 6 0 -0.158942 0.795583 7.606233 5 8 0 1.064203 0.370220 7.051668 6 1 0 -0.961899 -2.265594 6.422084 7 1 0 -2.188519 -0.199977 7.781798 8 8 0 -0.184717 1.906143 8.103654 9 8 0 1.811653 -1.443853 5.968560 10 6 0 -2.672813 1.610448 3.713232 11 6 0 -1.327618 1.267747 3.296567 12 6 0 -0.287169 2.041625 3.645160 13 6 0 -0.445856 3.281182 4.443624 14 6 0 -1.774611 3.401652 5.173492 15 6 0 -2.883434 2.618421 4.575359 16 1 0 -3.499477 1.022783 3.288294 17 1 0 -1.201490 0.365818 2.680054 18 1 0 0.739726 1.807331 3.325080 19 1 0 0.386983 3.347019 5.195665 20 1 0 -1.642413 3.059563 6.239788 21 1 0 -3.896964 2.897023 4.900885 22 1 0 -2.068057 4.485101 5.218636 23 1 0 -0.321010 4.155562 3.745351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497167 0.000000 3 C 2.303491 1.348648 0.000000 4 C 2.272620 2.303595 1.497092 0.000000 5 O 1.409974 2.356561 2.355973 1.408744 0.000000 6 H 2.268616 1.090339 2.215985 3.379016 3.383634 7 H 3.378807 2.216332 1.090024 2.267409 3.382073 8 O 3.404281 3.504546 2.506702 1.217143 2.241770 9 O 1.216618 2.507562 3.504441 3.402982 2.241130 10 C 5.162101 4.712640 4.427404 4.705211 5.162229 11 C 4.454925 4.378969 4.407795 4.490207 4.541712 12 C 4.270748 4.578648 4.521499 4.154414 4.027915 13 C 4.853732 5.138834 4.704997 4.032693 4.189973 14 C 5.228316 5.112089 4.365667 3.914104 4.558069 15 C 5.496343 5.053155 4.415749 4.464503 5.174008 16 H 5.753430 5.104958 4.920158 5.464008 5.951134 17 H 4.530762 4.451347 4.780839 5.053597 4.923860 18 H 4.188814 4.813443 4.977961 4.489933 4.007247 19 H 4.483152 4.999591 4.539031 3.552280 3.572773 20 H 4.702504 4.526501 3.586171 3.032072 3.900959 21 H 6.302023 5.675549 4.895373 5.070282 5.968566 22 H 6.274838 6.177738 5.337220 4.791438 5.486648 23 H 5.892300 6.241560 5.829929 5.120754 5.213383 6 7 8 9 10 6 H 0.000000 7 H 2.760470 0.000000 8 O 4.564546 2.924817 0.000000 9 O 2.928059 4.564694 4.445963 0.000000 10 C 5.028798 4.479443 5.055084 5.875857 0.000000 11 C 4.731501 4.797152 4.982155 4.934302 1.449346 12 C 5.169013 5.074611 4.461729 4.685274 2.425251 13 C 5.911627 5.128230 3.918514 5.454149 2.878222 14 C 5.859792 4.466129 3.653788 6.080488 2.479423 15 C 5.563838 4.325220 4.498809 6.362934 1.342995 16 H 5.203207 4.837905 5.912331 6.440203 1.099679 17 H 4.580887 5.227059 5.729037 4.813337 2.186630 18 H 5.392186 5.697915 4.868175 4.325183 3.440181 19 H 5.901272 5.089447 3.295355 5.057618 3.817806 20 H 5.371557 3.647002 2.632348 5.681979 3.089522 21 H 6.130356 4.561781 5.002035 7.250616 2.136432 22 H 6.945773 5.341748 4.303641 7.125099 3.300849 23 H 6.986192 6.225047 4.906452 6.390959 3.465489 11 12 13 14 15 11 C 0.000000 12 C 1.342735 0.000000 13 C 2.479348 1.482980 0.000000 14 C 2.876839 2.529418 1.520792 0.000000 15 C 2.424912 2.817545 2.529504 1.483476 0.000000 16 H 2.185646 3.388851 3.969856 3.491153 2.140585 17 H 1.099760 2.139098 3.490059 3.970136 3.390478 18 H 2.136790 1.100844 2.197495 3.504336 3.917698 19 H 3.296938 2.136024 1.124065 2.162398 3.407531 20 H 3.460094 3.099190 2.169578 1.127603 2.122513 21 H 3.439465 3.916525 3.502401 2.198487 1.100376 22 H 3.820206 3.408514 2.163700 1.123393 2.136151 23 H 3.090977 2.116581 1.125927 2.172768 3.101247 16 17 18 19 20 16 H 0.000000 17 H 2.466232 0.000000 18 H 4.311347 2.502466 0.000000 19 H 4.913726 4.211781 2.448296 0.000000 20 H 4.038375 4.485797 3.967139 2.300277 0.000000 21 H 2.504241 4.313313 5.016920 4.317591 2.627181 22 H 4.214597 4.915672 4.317366 2.706101 1.804463 23 H 4.486185 4.033889 2.610743 1.805105 3.028124 21 22 23 21 H 0.000000 22 H 2.442920 0.000000 23 H 3.963159 2.308969 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.465492 -0.759339 0.113510 2 6 0 -2.166039 -0.515186 -1.332943 3 6 0 -1.592301 0.700672 -1.439543 4 6 0 -1.486903 1.284032 -0.064818 5 8 0 -2.044310 0.367746 0.848569 6 1 0 -2.403333 -1.252987 -2.099873 7 1 0 -1.240510 1.241064 -2.318391 8 8 0 -1.037916 2.318474 0.393195 9 8 0 -2.967731 -1.671551 0.742624 10 6 0 2.528734 -0.897495 -1.184913 11 6 0 1.885564 -1.679336 -0.147772 12 6 0 1.677510 -1.156252 1.071258 13 6 0 2.101856 0.217657 1.433938 14 6 0 2.411094 1.120956 0.250202 15 6 0 2.790854 0.405566 -0.992658 16 1 0 2.797289 -1.416156 -2.116666 17 1 0 1.592101 -2.709489 -0.397040 18 1 0 1.205490 -1.739174 1.877022 19 1 0 1.301112 0.700569 2.057737 20 1 0 1.506941 1.755683 0.024108 21 1 0 3.282040 1.015516 -1.765655 22 1 0 3.235261 1.828151 0.537667 23 1 0 3.013998 0.131812 2.088413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1570809 0.5049910 0.4582662 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 433.7654637671 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000831 -0.000373 0.000018 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.951394527930E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9980 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 0.000044750 0.000017231 0.000018071 2 6 0.000118910 -0.000025936 0.000023301 3 6 0.000170474 -0.000286378 0.000475027 4 6 -0.000041597 0.000043580 -0.000018178 5 8 -0.000051902 0.000032053 -0.000079211 6 1 0.000104580 -0.000114372 0.000102841 7 1 -0.000428437 0.000177330 -0.000368913 8 8 -0.000025565 0.000007513 -0.000046440 9 8 0.000002836 -0.000013395 0.000008549 10 6 0.000131188 0.000094574 0.000153107 11 6 -0.000228299 -0.000091685 -0.000595352 12 6 0.000092211 0.000043306 0.000014839 13 6 -0.000041849 0.000147137 0.000052133 14 6 0.000027945 -0.000068049 -0.000025266 15 6 0.000172129 0.000010286 0.000065349 16 1 -0.000115364 0.000054254 0.000098865 17 1 0.000008602 -0.000024760 0.000019885 18 1 0.000020968 -0.000003294 0.000027258 19 1 0.000047625 0.000096394 0.000007913 20 1 -0.000026995 -0.000059146 0.000002113 21 1 0.000032310 -0.000036834 0.000095265 22 1 0.000043632 0.000012140 -0.000001728 23 1 -0.000058150 -0.000011950 -0.000029429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595352 RMS 0.000140439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001316630 RMS 0.000199317 Search for a saddle point. Step number 71 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 63 64 65 66 67 68 69 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13805 -0.00109 0.00336 0.01235 0.01631 Eigenvalues --- 0.01789 0.02303 0.02330 0.02911 0.03386 Eigenvalues --- 0.03853 0.04163 0.04273 0.04664 0.04780 Eigenvalues --- 0.05393 0.05743 0.06611 0.07294 0.07939 Eigenvalues --- 0.08010 0.08691 0.09296 0.10376 0.11597 Eigenvalues --- 0.12077 0.12850 0.13982 0.14538 0.15610 Eigenvalues --- 0.17635 0.17948 0.21050 0.23125 0.24356 Eigenvalues --- 0.25238 0.29282 0.31476 0.31856 0.32299 Eigenvalues --- 0.32732 0.33047 0.35722 0.36144 0.36328 Eigenvalues --- 0.36574 0.37418 0.38235 0.39347 0.41073 Eigenvalues --- 0.41768 0.43586 0.45712 0.49139 0.56190 Eigenvalues --- 0.65642 0.74189 0.77901 0.84463 1.18522 Eigenvalues --- 1.20105 2.03484 8.70329 Eigenvectors required to have negative eigenvalues: D19 D20 D21 R10 A14 1 0.48173 0.42604 0.39143 -0.38961 0.16153 A15 R7 D30 D16 D31 1 -0.14138 -0.13503 0.12377 -0.12305 0.11099 RFO step: Lambda0=1.370518791D-06 Lambda=-1.12322014D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.926 Iteration 1 RMS(Cart)= 0.16027186 RMS(Int)= 0.00621240 Iteration 2 RMS(Cart)= 0.01131051 RMS(Int)= 0.00095320 Iteration 3 RMS(Cart)= 0.00006285 RMS(Int)= 0.00095259 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00095259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82924 0.00003 0.00000 -0.00124 -0.00125 2.82799 R2 2.66446 -0.00003 0.00000 0.00270 0.00267 2.66713 R3 2.29908 0.00000 0.00000 -0.00009 -0.00009 2.29899 R4 2.54858 0.00017 0.00000 -0.00415 -0.00412 2.54446 R5 2.06044 0.00003 0.00000 -0.00028 -0.00028 2.06016 R6 2.82909 -0.00001 0.00000 0.00183 0.00186 2.83095 R7 2.05985 0.00017 0.00000 0.00112 0.00112 2.06097 R8 2.66214 -0.00003 0.00000 -0.00155 -0.00156 2.66058 R9 2.30007 -0.00001 0.00000 0.00010 0.00010 2.30016 R10 8.46492 0.00016 0.00000 0.04281 0.04281 8.50773 R11 2.73887 0.00003 0.00000 -0.00138 -0.00063 2.73824 R12 2.53789 0.00001 0.00000 -0.00214 -0.00170 2.53619 R13 2.07809 0.00002 0.00000 0.00073 0.00073 2.07883 R14 2.53740 0.00021 0.00000 -0.00594 -0.00561 2.53179 R15 2.07824 0.00001 0.00000 0.00048 0.00048 2.07873 R16 2.80243 0.00013 0.00000 -0.00528 -0.00566 2.79676 R17 2.08029 0.00001 0.00000 0.00091 0.00091 2.08120 R18 2.87388 -0.00003 0.00000 0.00441 0.00366 2.87754 R19 2.12417 0.00005 0.00000 0.00455 0.00455 2.12873 R20 2.12769 0.00000 0.00000 -0.00009 -0.00009 2.12761 R21 2.80336 -0.00004 0.00000 0.00498 0.00470 2.80806 R22 2.13086 0.00002 0.00000 0.00049 0.00049 2.13135 R23 2.12290 0.00000 0.00000 0.00072 0.00072 2.12362 R24 2.07941 -0.00001 0.00000 0.00009 0.00009 2.07950 A1 1.88974 0.00001 0.00000 -0.00253 -0.00255 1.88719 A2 2.35241 -0.00001 0.00000 0.00289 0.00286 2.35528 A3 2.04103 0.00001 0.00000 -0.00038 -0.00040 2.04063 A4 1.88438 -0.00001 0.00000 0.00287 0.00292 1.88731 A5 2.12431 -0.00008 0.00000 0.00154 0.00150 2.12581 A6 2.27448 0.00009 0.00000 -0.00438 -0.00443 2.27006 A7 1.88458 -0.00005 0.00000 -0.00062 -0.00073 1.88385 A8 2.27572 0.00039 0.00000 -0.00436 -0.00460 2.27112 A9 2.12288 -0.00033 0.00000 0.00490 0.00464 2.12752 A10 1.89027 0.00005 0.00000 -0.00071 -0.00068 1.88960 A11 2.34996 -0.00004 0.00000 -0.00049 -0.00051 2.34945 A12 2.04291 -0.00001 0.00000 0.00124 0.00122 2.04413 A13 1.87561 0.00002 0.00000 0.00078 0.00076 1.87636 A14 1.40085 0.00132 0.00000 -0.16947 -0.16947 1.23137 A15 1.63605 0.00077 0.00000 0.15502 0.15594 1.79199 A16 1.30491 -0.00047 0.00000 0.00321 0.00421 1.30912 A17 1.78878 -0.00021 0.00000 -0.17162 -0.17046 1.61832 A18 2.10317 0.00009 0.00000 0.00362 0.00198 2.10515 A19 2.04909 -0.00006 0.00000 -0.01067 -0.00700 2.04209 A20 2.13087 -0.00002 0.00000 0.00722 0.00506 2.13594 A21 2.10398 -0.00013 0.00000 0.00215 0.00233 2.10631 A22 2.05051 0.00007 0.00000 0.00036 0.00027 2.05078 A23 2.12862 0.00006 0.00000 -0.00254 -0.00262 2.12600 A24 2.13958 0.00001 0.00000 0.00921 0.00824 2.14782 A25 2.12313 0.00001 0.00000 -0.00743 -0.00696 2.11616 A26 2.02002 -0.00002 0.00000 -0.00151 -0.00104 2.01898 A27 2.00216 -0.00001 0.00000 0.01372 0.01136 2.01352 A28 1.90699 0.00002 0.00000 -0.00240 -0.00169 1.90529 A29 1.87899 0.00001 0.00000 0.00014 0.00085 1.87983 A30 1.89825 0.00001 0.00000 -0.00776 -0.00702 1.89122 A31 1.91028 -0.00003 0.00000 0.00186 0.00237 1.91266 A32 1.86218 -0.00001 0.00000 -0.00689 -0.00719 1.85499 A33 2.00175 0.00002 0.00000 0.01288 0.01066 2.01241 A34 1.90431 0.00008 0.00000 0.00303 0.00358 1.90789 A35 1.90066 -0.00010 0.00000 -0.00521 -0.00448 1.89618 A36 1.88465 -0.00002 0.00000 -0.00615 -0.00547 1.87919 A37 1.90726 0.00001 0.00000 -0.00732 -0.00666 1.90060 A38 1.86003 0.00002 0.00000 0.00217 0.00188 1.86190 A39 2.13871 0.00000 0.00000 0.00648 0.00562 2.14433 A40 2.12279 0.00004 0.00000 0.01620 0.01648 2.13927 A41 2.02139 -0.00004 0.00000 -0.02210 -0.02181 1.99958 D1 0.00192 -0.00001 0.00000 0.00021 0.00019 0.00211 D2 3.14027 0.00005 0.00000 0.00726 0.00724 -3.13568 D3 3.14077 -0.00002 0.00000 -0.01279 -0.01280 3.12797 D4 -0.00407 0.00004 0.00000 -0.00574 -0.00575 -0.00982 D5 -0.01281 0.00004 0.00000 -0.00671 -0.00670 -0.01951 D6 3.13097 0.00005 0.00000 0.00363 0.00361 3.13458 D7 0.00917 -0.00002 0.00000 0.00600 0.00600 0.01517 D8 -3.12996 -0.00002 0.00000 0.04384 0.04372 -3.08623 D9 -3.12880 -0.00009 0.00000 -0.00189 -0.00184 -3.13064 D10 0.01526 -0.00009 0.00000 0.03595 0.03588 0.05114 D11 -0.01740 0.00005 0.00000 -0.01034 -0.01033 -0.02773 D12 3.11425 -0.00004 0.00000 -0.00625 -0.00620 3.10805 D13 3.12198 0.00005 0.00000 -0.04420 -0.04432 3.07767 D14 -0.02955 -0.00003 0.00000 -0.04011 -0.04019 -0.06974 D15 -1.59365 -0.00067 0.00000 -0.09358 -0.09358 -1.68723 D16 1.55070 -0.00067 0.00000 -0.05130 -0.05130 1.49940 D17 0.01826 -0.00005 0.00000 0.01027 0.01026 0.02852 D18 -3.11539 0.00001 0.00000 0.00701 0.00697 -3.10842 D19 0.11863 0.00021 0.00000 -0.00371 0.00212 0.12076 D20 -1.98664 0.00029 0.00000 0.03586 0.03575 -1.95089 D21 2.19797 0.00032 0.00000 -0.00391 -0.00963 2.18834 D22 -1.43096 0.00013 0.00000 -0.06848 -0.06772 -1.49868 D23 1.72414 0.00010 0.00000 -0.06675 -0.06605 1.65809 D24 -0.13057 0.00003 0.00000 0.02687 0.02675 -0.10382 D25 3.02453 0.00000 0.00000 0.02860 0.02842 3.05294 D26 2.99972 -0.00005 0.00000 0.04415 0.04392 3.04365 D27 -0.12836 -0.00007 0.00000 0.04588 0.04559 -0.08277 D28 1.45707 0.00052 0.00000 0.21815 0.21854 1.67562 D29 -1.65733 0.00050 0.00000 0.19177 0.19179 -1.46554 D30 -0.03163 -0.00009 0.00000 0.03064 0.03082 -0.00081 D31 3.13715 -0.00011 0.00000 0.00427 0.00407 3.14122 D32 3.12180 -0.00001 0.00000 0.01265 0.01279 3.13459 D33 0.00740 -0.00003 0.00000 -0.01372 -0.01397 -0.00657 D34 -0.01668 0.00003 0.00000 0.00450 0.00459 -0.01208 D35 -3.12411 0.00000 0.00000 -0.00564 -0.00567 -3.12978 D36 3.11079 0.00005 0.00000 0.00271 0.00288 3.11367 D37 0.00336 0.00003 0.00000 -0.00743 -0.00738 -0.00402 D38 0.29654 -0.00002 0.00000 -0.08477 -0.08494 0.21160 D39 2.43292 0.00001 0.00000 -0.08707 -0.08742 2.34550 D40 -1.83430 0.00002 0.00000 -0.09638 -0.09632 -1.93062 D41 -2.87733 0.00001 0.00000 -0.07531 -0.07533 -2.95266 D42 -0.74095 0.00003 0.00000 -0.07762 -0.07780 -0.81876 D43 1.27501 0.00004 0.00000 -0.08692 -0.08670 1.18831 D44 -0.42159 -0.00005 0.00000 0.13102 0.13096 -0.29063 D45 1.69478 -0.00001 0.00000 0.13414 0.13393 1.82871 D46 -2.56461 0.00000 0.00000 0.13552 0.13565 -2.42896 D47 -2.56269 -0.00008 0.00000 0.13050 0.13065 -2.43204 D48 -0.44632 -0.00004 0.00000 0.13362 0.13362 -0.31270 D49 1.57748 -0.00003 0.00000 0.13500 0.13534 1.71281 D50 1.69218 -0.00006 0.00000 0.14207 0.14185 1.83402 D51 -2.47464 -0.00002 0.00000 0.14519 0.14482 -2.32982 D52 -0.45084 -0.00001 0.00000 0.14657 0.14653 -0.30431 D53 0.31078 0.00012 0.00000 -0.11046 -0.11048 0.20030 D54 -2.85653 0.00014 0.00000 -0.08498 -0.08516 -2.94169 D55 -1.81632 0.00002 0.00000 -0.11840 -0.11815 -1.93447 D56 1.29955 0.00004 0.00000 -0.09292 -0.09284 1.20671 D57 2.45024 0.00000 0.00000 -0.11378 -0.11397 2.33627 D58 -0.71707 0.00002 0.00000 -0.08830 -0.08865 -0.80573 Item Value Threshold Converged? Maximum Force 0.001317 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.489031 0.001800 NO RMS Displacement 0.164568 0.001200 NO Predicted change in Energy=-3.854906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714623 -0.857277 6.413443 2 6 0 -0.650056 -1.352226 6.777048 3 6 0 -1.278766 -0.380457 7.465062 4 6 0 -0.352475 0.793366 7.556467 5 8 0 0.857673 0.450867 6.923644 6 1 0 -0.994146 -2.347550 6.495186 7 1 0 -2.261886 -0.376907 7.937195 8 8 0 -0.433125 1.910996 8.031820 9 8 0 1.668496 -1.324482 5.820239 10 6 0 -2.550865 1.507686 3.858752 11 6 0 -1.231097 1.275985 3.307242 12 6 0 -0.227655 2.128729 3.554030 13 6 0 -0.389020 3.349505 4.375015 14 6 0 -1.688447 3.438056 5.163909 15 6 0 -2.764152 2.513156 4.721745 16 1 0 -3.351854 0.823555 3.541687 17 1 0 -1.094522 0.387956 2.672588 18 1 0 0.776185 1.967590 3.130641 19 1 0 0.471126 3.425006 5.098475 20 1 0 -1.479704 3.225262 6.251668 21 1 0 -3.752607 2.718358 5.159669 22 1 0 -2.070658 4.493421 5.109287 23 1 0 -0.302982 4.237703 3.688495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496507 0.000000 3 C 2.303662 1.346468 0.000000 4 C 2.273725 2.302089 1.498075 0.000000 5 O 1.411385 2.354969 2.355547 1.407917 0.000000 6 H 2.268807 1.090190 2.211589 3.376894 3.382890 7 H 3.378192 2.212506 1.090617 2.271638 3.382919 8 O 3.405848 3.502874 2.507404 1.217194 2.241916 9 O 1.216570 2.508373 3.504708 3.403540 2.242052 10 C 4.773145 4.506509 4.264831 4.360765 4.704100 11 C 4.240886 4.391429 4.475883 4.365869 4.257010 12 C 4.240326 4.762701 4.764139 4.221171 3.917583 13 C 4.803149 5.286225 4.924698 4.081277 4.056089 14 C 5.077989 5.160163 4.477073 3.808352 4.301476 15 C 5.130646 4.861568 4.255014 4.099940 4.713704 16 H 5.254371 4.743553 4.597848 5.011551 5.412637 17 H 4.337927 4.480221 4.857182 4.956538 4.678301 18 H 4.331335 5.133384 5.340726 4.715996 4.085825 19 H 4.486244 5.186193 4.810863 3.693992 3.510863 20 H 4.637711 4.681638 3.809712 2.981152 3.689465 21 H 5.857752 5.367624 4.586651 4.583790 5.432108 22 H 6.171595 6.242685 5.470964 4.757231 5.311238 23 H 5.866829 6.395852 6.044998 5.179490 5.114043 6 7 8 9 10 6 H 0.000000 7 H 2.751361 0.000000 8 O 4.561929 2.930498 0.000000 9 O 2.931191 4.563693 4.447045 0.000000 10 C 4.923109 4.502099 4.697018 5.447165 0.000000 11 C 4.832094 5.023050 4.833387 4.635215 1.449012 12 C 5.410636 5.443202 4.487787 4.544860 2.424017 13 C 6.108825 5.484788 3.929819 5.307372 2.886590 14 C 5.977257 4.751199 3.483197 5.863582 2.484658 15 C 5.468498 4.352453 4.093028 5.965107 1.342094 16 H 4.933341 4.685043 5.464687 5.916905 1.100067 17 H 4.701630 5.446453 5.610567 4.524866 2.186714 18 H 5.751059 6.150569 5.048484 4.343719 3.436702 19 H 6.117208 5.475603 3.422632 4.950986 3.787540 20 H 5.599223 4.053200 2.447767 5.549545 3.134246 21 H 5.920822 4.417869 4.463187 6.794796 2.145296 22 H 7.062470 5.635044 4.229850 6.952317 3.272468 23 H 7.191716 6.571406 4.928993 6.274468 3.540474 11 12 13 14 15 11 C 0.000000 12 C 1.339766 0.000000 13 C 2.479662 1.479983 0.000000 14 C 2.886335 2.537708 1.522730 0.000000 15 C 2.425215 2.818716 2.541841 1.485964 0.000000 16 H 2.181116 3.385890 3.981614 3.497734 2.143054 17 H 1.100016 2.135109 3.488089 3.982780 3.391634 18 H 2.130420 1.101325 2.194506 3.517223 3.919596 19 H 3.274809 2.133996 1.126475 2.160604 3.382369 20 H 3.539933 3.169742 2.174133 1.127863 2.120746 21 H 3.445277 3.918039 3.511089 2.186032 1.100422 22 H 3.782079 3.377463 2.162315 1.123772 2.133676 23 H 3.127064 2.114598 1.125880 2.176188 3.177896 16 17 18 19 20 16 H 0.000000 17 H 2.457769 0.000000 18 H 4.303310 2.490904 0.000000 19 H 4.879172 4.190448 2.467690 0.000000 20 H 4.076413 4.583501 4.051121 2.274970 0.000000 21 H 2.523638 4.322241 5.019020 4.282875 2.572061 22 H 4.191271 4.872903 4.289449 2.757226 1.806236 23 H 4.579692 4.059453 2.574726 1.802155 2.996592 21 22 23 21 H 0.000000 22 H 2.445882 0.000000 23 H 4.046316 2.282262 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336120 -0.791473 0.131709 2 6 0 -2.324481 -0.274753 -1.272712 3 6 0 -1.787783 0.960067 -1.260517 4 6 0 -1.409854 1.284926 0.152233 5 8 0 -1.782934 0.200732 0.969278 6 1 0 -2.709471 -0.864350 -2.104981 7 1 0 -1.651454 1.675244 -2.072541 8 8 0 -0.875739 2.232855 0.697866 9 8 0 -2.712381 -1.817085 0.667052 10 6 0 2.164366 -0.631553 -1.450366 11 6 0 1.775242 -1.633613 -0.478721 12 6 0 1.806646 -1.362529 0.832958 13 6 0 2.244270 -0.057803 1.377501 14 6 0 2.386531 1.061310 0.354733 15 6 0 2.449156 0.621556 -1.063287 16 1 0 2.207063 -0.946941 -2.503388 17 1 0 1.470782 -2.619526 -0.859923 18 1 0 1.523463 -2.120644 1.579943 19 1 0 1.515644 0.275633 2.169252 20 1 0 1.515772 1.771114 0.454894 21 1 0 2.748118 1.407390 -1.773228 22 1 0 3.312634 1.651140 0.594101 23 1 0 3.228041 -0.217889 1.901117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1304925 0.5415207 0.4889060 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 436.9343552935 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996160 -0.079173 -0.037364 -0.000356 Ang= -10.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.948218698881E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9980 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 0.000417588 0.001118580 0.000565811 2 6 0.000887085 -0.002774897 -0.001589169 3 6 -0.000175086 0.001340359 0.003720831 4 6 -0.000544055 -0.000565471 0.000263579 5 8 0.000239874 -0.000435434 -0.000753098 6 1 0.000305027 -0.000395979 -0.000199325 7 1 -0.000611961 0.001156149 -0.001558011 8 8 0.000212581 0.000052945 0.000257326 9 8 -0.000401473 0.000149381 -0.000048753 10 6 -0.000228166 -0.001484892 0.001150603 11 6 -0.003136849 -0.001835341 -0.001623079 12 6 0.003107462 0.001058534 -0.000132955 13 6 0.000025905 0.001749411 0.002827342 14 6 -0.000172748 -0.001808075 -0.001570252 15 6 0.002001762 0.004046180 -0.000346846 16 1 -0.000510615 0.000719543 0.000337335 17 1 -0.000201340 -0.000156490 0.000156530 18 1 0.000343979 0.000298143 0.000238979 19 1 -0.000315723 -0.000499854 -0.000937983 20 1 0.000335877 0.000074186 -0.000315870 21 1 -0.000661038 -0.001663331 -0.000654733 22 1 -0.000316756 -0.000111179 0.000289776 23 1 -0.000601331 -0.000032472 -0.000078038 ------------------------------------------------------------------- Cartesian Forces: Max 0.004046180 RMS 0.001257359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004209182 RMS 0.000766479 Search for a saddle point. Step number 72 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13823 0.00128 0.00339 0.01234 0.01638 Eigenvalues --- 0.01785 0.02295 0.02330 0.02905 0.03369 Eigenvalues --- 0.03857 0.04170 0.04255 0.04662 0.04780 Eigenvalues --- 0.05348 0.05743 0.06605 0.07302 0.07959 Eigenvalues --- 0.08004 0.08697 0.09280 0.10363 0.11596 Eigenvalues --- 0.12091 0.12846 0.13979 0.14613 0.15614 Eigenvalues --- 0.17675 0.17982 0.21370 0.23605 0.24554 Eigenvalues --- 0.25291 0.29296 0.31478 0.31896 0.32342 Eigenvalues --- 0.32754 0.33063 0.35772 0.36154 0.36354 Eigenvalues --- 0.36646 0.37432 0.38268 0.39541 0.41171 Eigenvalues --- 0.41809 0.43685 0.45831 0.49243 0.56238 Eigenvalues --- 0.66200 0.74403 0.77951 0.84580 1.18525 Eigenvalues --- 1.20106 2.04567 8.72311 Eigenvectors required to have negative eigenvalues: D19 D20 D21 R10 A14 1 -0.47796 -0.42299 -0.39941 0.38875 -0.16125 A15 R7 D16 D30 D31 1 0.14135 0.13494 0.12382 -0.12304 -0.11030 RFO step: Lambda0=4.428232045D-07 Lambda=-5.86775178D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09087299 RMS(Int)= 0.00192974 Iteration 2 RMS(Cart)= 0.00307025 RMS(Int)= 0.00028279 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00028278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82799 0.00028 0.00000 0.00169 0.00169 2.82967 R2 2.66713 -0.00066 0.00000 -0.00244 -0.00246 2.66467 R3 2.29899 -0.00035 0.00000 0.00006 0.00006 2.29905 R4 2.54446 0.00323 0.00000 0.00428 0.00430 2.54875 R5 2.06016 0.00032 0.00000 0.00028 0.00028 2.06044 R6 2.83095 -0.00039 0.00000 -0.00184 -0.00182 2.82913 R7 2.06097 -0.00011 0.00000 -0.00139 -0.00139 2.05958 R8 2.66058 0.00027 0.00000 0.00121 0.00119 2.66177 R9 2.30016 0.00014 0.00000 0.00001 0.00001 2.30018 R10 8.50773 0.00077 0.00000 -0.01817 -0.01817 8.48957 R11 2.73824 -0.00007 0.00000 -0.00112 -0.00090 2.73734 R12 2.53619 -0.00049 0.00000 0.00122 0.00134 2.53753 R13 2.07883 -0.00017 0.00000 -0.00072 -0.00072 2.07810 R14 2.53179 0.00391 0.00000 0.00566 0.00578 2.53757 R15 2.07873 0.00001 0.00000 -0.00053 -0.00053 2.07820 R16 2.79676 0.00123 0.00000 0.00573 0.00564 2.80240 R17 2.08120 0.00018 0.00000 -0.00056 -0.00056 2.08065 R18 2.87754 -0.00099 0.00000 -0.00364 -0.00387 2.87367 R19 2.12873 -0.00088 0.00000 -0.00449 -0.00449 2.12424 R20 2.12761 -0.00002 0.00000 -0.00018 -0.00018 2.12742 R21 2.80806 -0.00161 0.00000 -0.00601 -0.00610 2.80197 R22 2.13135 -0.00026 0.00000 -0.00003 -0.00003 2.13132 R23 2.12362 -0.00001 0.00000 -0.00002 -0.00002 2.12360 R24 2.07950 0.00002 0.00000 0.00044 0.00044 2.07994 A1 1.88719 0.00058 0.00000 0.00268 0.00266 1.88985 A2 2.35528 -0.00039 0.00000 -0.00318 -0.00319 2.35209 A3 2.04063 -0.00019 0.00000 0.00062 0.00061 2.04124 A4 1.88731 -0.00086 0.00000 -0.00323 -0.00320 1.88411 A5 2.12581 -0.00001 0.00000 -0.00110 -0.00112 2.12469 A6 2.27006 0.00087 0.00000 0.00435 0.00432 2.27438 A7 1.88385 -0.00027 0.00000 0.00080 0.00074 1.88459 A8 2.27112 0.00083 0.00000 0.00629 0.00616 2.27727 A9 2.12752 -0.00056 0.00000 -0.00613 -0.00626 2.12126 A10 1.88960 0.00028 0.00000 0.00093 0.00094 1.89054 A11 2.34945 0.00001 0.00000 0.00010 0.00009 2.34953 A12 2.04413 -0.00029 0.00000 -0.00103 -0.00104 2.04309 A13 1.87636 0.00028 0.00000 -0.00087 -0.00089 1.87547 A14 1.23137 0.00421 0.00000 0.09565 0.09565 1.32702 A15 1.79199 0.00060 0.00000 -0.08372 -0.08336 1.70863 A16 1.30912 0.00013 0.00000 -0.00268 -0.00254 1.30658 A17 1.61832 -0.00046 0.00000 0.09154 0.09210 1.71042 A18 2.10515 0.00013 0.00000 -0.00083 -0.00132 2.10383 A19 2.04209 0.00056 0.00000 0.00639 0.00748 2.04957 A20 2.13594 -0.00069 0.00000 -0.00549 -0.00616 2.12977 A21 2.10631 -0.00072 0.00000 -0.00203 -0.00196 2.10435 A22 2.05078 0.00010 0.00000 -0.00005 -0.00008 2.05070 A23 2.12600 0.00062 0.00000 0.00210 0.00206 2.12806 A24 2.14782 -0.00077 0.00000 -0.00405 -0.00430 2.14352 A25 2.11616 0.00087 0.00000 0.00567 0.00579 2.12195 A26 2.01898 -0.00010 0.00000 -0.00175 -0.00164 2.01734 A27 2.01352 -0.00004 0.00000 -0.00547 -0.00615 2.00737 A28 1.90529 -0.00045 0.00000 -0.00426 -0.00405 1.90125 A29 1.87983 0.00015 0.00000 0.00083 0.00103 1.88086 A30 1.89122 0.00062 0.00000 0.00626 0.00646 1.89769 A31 1.91266 -0.00044 0.00000 -0.00213 -0.00198 1.91068 A32 1.85499 0.00017 0.00000 0.00561 0.00553 1.86052 A33 2.01241 0.00064 0.00000 -0.00397 -0.00460 2.00781 A34 1.90789 -0.00035 0.00000 -0.00455 -0.00442 1.90347 A35 1.89618 0.00002 0.00000 0.00448 0.00471 1.90089 A36 1.87919 0.00002 0.00000 0.00438 0.00458 1.88377 A37 1.90060 -0.00041 0.00000 0.00144 0.00163 1.90223 A38 1.86190 0.00004 0.00000 -0.00171 -0.00179 1.86011 A39 2.14433 0.00078 0.00000 -0.00091 -0.00121 2.14311 A40 2.13927 -0.00233 0.00000 -0.01910 -0.01906 2.12021 A41 1.99958 0.00155 0.00000 0.02000 0.02002 2.01960 D1 0.00211 0.00013 0.00000 -0.00296 -0.00297 -0.00086 D2 -3.13568 -0.00007 0.00000 -0.00755 -0.00758 3.13992 D3 3.12797 0.00027 0.00000 0.00763 0.00762 3.13560 D4 -0.00982 0.00008 0.00000 0.00303 0.00302 -0.00680 D5 -0.01951 0.00005 0.00000 0.00800 0.00801 -0.01149 D6 3.13458 -0.00006 0.00000 -0.00036 -0.00039 3.13419 D7 0.01517 -0.00024 0.00000 -0.00302 -0.00302 0.01215 D8 -3.08623 -0.00032 0.00000 -0.03073 -0.03084 -3.11708 D9 -3.13064 -0.00003 0.00000 0.00207 0.00210 -3.12854 D10 0.05114 -0.00010 0.00000 -0.02565 -0.02572 0.02542 D11 -0.02773 0.00028 0.00000 0.00806 0.00807 -0.01965 D12 3.10805 0.00015 0.00000 0.00648 0.00653 3.11457 D13 3.07767 0.00039 0.00000 0.03335 0.03323 3.11090 D14 -0.06974 0.00025 0.00000 0.03177 0.03169 -0.03806 D15 -1.68723 0.00055 0.00000 0.05874 0.05873 -1.62850 D16 1.49940 0.00046 0.00000 0.02749 0.02749 1.52690 D17 0.02852 -0.00018 0.00000 -0.00979 -0.00980 0.01872 D18 -3.10842 -0.00008 0.00000 -0.00852 -0.00857 -3.11699 D19 0.12076 -0.00008 0.00000 -0.00771 -0.00605 0.11471 D20 -1.95089 -0.00012 0.00000 -0.02180 -0.02180 -1.97269 D21 2.18834 0.00048 0.00000 0.00997 0.00831 2.19664 D22 -1.49868 -0.00010 0.00000 0.04022 0.04025 -1.45842 D23 1.65809 -0.00021 0.00000 0.03845 0.03849 1.69658 D24 -0.10382 0.00040 0.00000 -0.00999 -0.01001 -0.11383 D25 3.05294 0.00028 0.00000 -0.01176 -0.01177 3.04117 D26 3.04365 -0.00008 0.00000 -0.02201 -0.02207 3.02158 D27 -0.08277 -0.00019 0.00000 -0.02378 -0.02383 -0.10660 D28 1.67562 0.00031 0.00000 -0.12365 -0.12341 1.55220 D29 -1.46554 0.00068 0.00000 -0.09820 -0.09823 -1.56377 D30 -0.00081 -0.00044 0.00000 -0.02349 -0.02344 -0.02424 D31 3.14122 -0.00008 0.00000 0.00195 0.00174 -3.14022 D32 3.13459 0.00007 0.00000 -0.01077 -0.01076 3.12382 D33 -0.00657 0.00043 0.00000 0.01467 0.01442 0.00785 D34 -0.01208 -0.00003 0.00000 -0.00208 -0.00209 -0.01417 D35 -3.12978 -0.00003 0.00000 0.00483 0.00482 -3.12496 D36 3.11367 0.00008 0.00000 -0.00026 -0.00027 3.11340 D37 -0.00402 0.00008 0.00000 0.00665 0.00664 0.00262 D38 0.21160 -0.00023 0.00000 0.04334 0.04329 0.25489 D39 2.34550 0.00020 0.00000 0.04437 0.04429 2.38979 D40 -1.93062 0.00025 0.00000 0.04923 0.04925 -1.88136 D41 -2.95266 -0.00022 0.00000 0.03689 0.03686 -2.91580 D42 -0.81876 0.00022 0.00000 0.03791 0.03786 -0.78090 D43 1.18831 0.00027 0.00000 0.04277 0.04283 1.23113 D44 -0.29063 -0.00004 0.00000 -0.07041 -0.07041 -0.36103 D45 1.82871 0.00017 0.00000 -0.07094 -0.07100 1.75771 D46 -2.42896 0.00003 0.00000 -0.07298 -0.07296 -2.50192 D47 -2.43204 0.00010 0.00000 -0.06587 -0.06581 -2.49785 D48 -0.31270 0.00030 0.00000 -0.06641 -0.06641 -0.37911 D49 1.71281 0.00016 0.00000 -0.06845 -0.06836 1.64445 D50 1.83402 -0.00022 0.00000 -0.07487 -0.07492 1.75910 D51 -2.32982 -0.00001 0.00000 -0.07541 -0.07552 -2.40534 D52 -0.30431 -0.00015 0.00000 -0.07745 -0.07747 -0.38178 D53 0.20030 0.00041 0.00000 0.06429 0.06432 0.26463 D54 -2.94169 0.00008 0.00000 0.04070 0.04048 -2.90121 D55 -1.93447 0.00042 0.00000 0.06953 0.06969 -1.86478 D56 1.20671 0.00009 0.00000 0.04595 0.04585 1.25256 D57 2.33627 0.00057 0.00000 0.06849 0.06852 2.40479 D58 -0.80573 0.00024 0.00000 0.04490 0.04468 -0.76105 Item Value Threshold Converged? Maximum Force 0.004209 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.278701 0.001800 NO RMS Displacement 0.090506 0.001200 NO Predicted change in Energy=-3.343488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792840 -0.886706 6.464900 2 6 0 -0.605902 -1.327385 6.767430 3 6 0 -1.217798 -0.333595 7.443501 4 6 0 -0.243977 0.794160 7.589036 5 8 0 0.972324 0.408619 6.992397 6 1 0 -0.980286 -2.302526 6.454742 7 1 0 -2.224415 -0.274567 7.857117 8 8 0 -0.291313 1.906485 8.081043 9 8 0 1.745252 -1.388010 5.897687 10 6 0 -2.619358 1.562513 3.776481 11 6 0 -1.283691 1.271757 3.297192 12 6 0 -0.257453 2.082737 3.601036 13 6 0 -0.418455 3.312659 4.413785 14 6 0 -1.734997 3.417503 5.167574 15 6 0 -2.830924 2.571265 4.637165 16 1 0 -3.439767 0.932246 3.403653 17 1 0 -1.152375 0.377010 2.671412 18 1 0 0.761393 1.886099 3.232862 19 1 0 0.426435 3.374793 5.152633 20 1 0 -1.566072 3.131587 6.245421 21 1 0 -3.838990 2.804948 5.012187 22 1 0 -2.069413 4.490351 5.169099 23 1 0 -0.308973 4.196353 3.724953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497398 0.000000 3 C 2.303531 1.348743 0.000000 4 C 2.272440 2.303688 1.497110 0.000000 5 O 1.410083 2.356929 2.356058 1.408549 0.000000 6 H 2.269059 1.090339 2.216020 3.379089 3.384090 7 H 3.378877 2.217076 1.089881 2.266313 3.381364 8 O 3.404294 3.504633 2.506550 1.217201 2.241769 9 O 1.216604 2.507599 3.504425 3.402875 2.241357 10 C 4.986919 4.620745 4.359659 4.557233 4.957194 11 C 4.359509 4.388335 4.446726 4.441737 4.414652 12 C 4.257044 4.666519 4.639554 4.191033 3.976979 13 C 4.827936 5.206226 4.807629 4.056538 4.125162 14 C 5.157443 5.133064 4.417926 3.868921 4.439927 15 C 5.331964 4.968724 4.349242 4.308589 4.968788 16 H 5.531255 4.944868 4.781200 5.267786 5.711377 17 H 4.446502 4.470006 4.825150 5.018190 4.815211 18 H 4.258580 4.968817 5.154970 4.602103 4.044941 19 H 4.473999 5.077771 4.658725 3.611811 3.532834 20 H 4.664688 4.590953 3.682958 3.002799 3.796839 21 H 6.098568 5.532622 4.757351 4.858759 5.728208 22 H 6.227706 6.208266 5.400797 4.780182 5.407136 23 H 5.878672 6.313201 5.930766 5.148814 5.163802 6 7 8 9 10 6 H 0.000000 7 H 2.761726 0.000000 8 O 4.564571 2.923014 0.000000 9 O 2.928346 4.564798 4.446159 0.000000 10 C 4.979775 4.492485 4.905850 5.679341 0.000000 11 C 4.778879 4.906016 4.926756 4.797023 1.448538 12 C 5.281729 5.247861 4.483600 4.618606 2.424873 13 C 6.000956 5.290200 3.929665 5.383297 2.883252 14 C 5.911440 4.593968 3.585484 5.978139 2.481577 15 C 5.521077 4.339896 4.330341 6.181113 1.342802 16 H 5.081530 4.771458 5.721877 6.203888 1.099686 17 H 4.639301 5.335293 5.687251 4.681921 2.186008 18 H 5.564040 5.913312 4.961195 4.334635 3.439434 19 H 5.992187 5.259188 3.353606 4.997867 3.801974 20 H 5.469602 3.825293 2.548607 5.613603 3.109191 21 H 6.028221 4.492648 4.776099 7.039088 2.134975 22 H 6.998733 5.473016 4.279886 7.045398 3.288474 23 H 7.080808 6.382226 4.921314 6.334487 3.503947 11 12 13 14 15 11 C 0.000000 12 C 1.342823 0.000000 13 C 2.482074 1.482967 0.000000 14 C 2.882053 2.533530 1.520681 0.000000 15 C 2.424495 2.816908 2.533687 1.482737 0.000000 16 H 2.185238 3.389648 3.976815 3.492014 2.139772 17 H 1.099735 2.138830 3.491782 3.976792 3.390644 18 H 2.136334 1.101030 2.195836 3.510024 3.917431 19 H 3.284806 2.131798 1.124098 2.161905 3.394371 20 H 3.497250 3.131347 2.169032 1.127846 2.121390 21 H 3.438231 3.916674 3.509403 2.196851 1.100657 22 H 3.805357 3.396855 2.164051 1.123761 2.132075 23 H 3.112284 2.117871 1.125784 2.172857 3.135806 16 17 18 19 20 16 H 0.000000 17 H 2.465082 0.000000 18 H 4.311468 2.501017 0.000000 19 H 4.896170 4.199500 2.452330 0.000000 20 H 4.052589 4.531267 4.005476 2.285480 0.000000 21 H 2.500754 4.311845 5.017350 4.305612 2.606475 22 H 4.201759 4.898875 4.306345 2.733862 1.805009 23 H 4.534258 4.050760 2.593282 1.803900 3.011109 21 22 23 21 H 0.000000 22 H 2.448797 0.000000 23 H 4.006743 2.295897 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405708 -0.772791 0.120710 2 6 0 -2.234498 -0.406113 -1.320968 3 6 0 -1.680664 0.822508 -1.374479 4 6 0 -1.456839 1.290073 0.030023 5 8 0 -1.926893 0.294294 0.908364 6 1 0 -2.534155 -1.080362 -2.123734 7 1 0 -1.419319 1.444083 -2.230740 8 8 0 -0.975807 2.289132 0.532084 9 8 0 -2.849233 -1.739043 0.712121 10 6 0 2.370505 -0.787132 -1.313494 11 6 0 1.840799 -1.668028 -0.292859 12 6 0 1.735936 -1.253255 0.979988 13 6 0 2.161261 0.096569 1.423006 14 6 0 2.397656 1.096455 0.301927 15 6 0 2.642858 0.497276 -1.032003 16 1 0 2.542112 -1.214347 -2.312166 17 1 0 1.544964 -2.681551 -0.600548 18 1 0 1.350238 -1.913974 1.771792 19 1 0 1.384301 0.513215 2.120382 20 1 0 1.500578 1.774900 0.218265 21 1 0 3.044452 1.180411 -1.795872 22 1 0 3.269817 1.750377 0.574984 23 1 0 3.104633 -0.021199 2.025974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1401592 0.5208063 0.4721729 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 435.0584894203 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998789 0.044158 0.021676 0.000297 Ang= 5.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.951452664989E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9980 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 -0.000106309 0.000098012 -0.000152453 2 6 0.000149822 0.000137726 0.000233452 3 6 0.000515304 -0.000442230 0.000795756 4 6 0.000026422 -0.000016274 0.000138529 5 8 -0.000043462 -0.000153608 -0.000079820 6 1 0.000151220 -0.000088833 0.000079772 7 1 -0.000681571 0.000187093 -0.000716338 8 8 0.000037302 0.000063975 -0.000041862 9 8 -0.000010420 0.000019705 0.000000578 10 6 -0.000049127 -0.000116196 0.000491984 11 6 0.000280545 0.000217857 -0.000708627 12 6 -0.000166221 0.000264363 -0.000231230 13 6 0.000057810 -0.000297819 -0.000135766 14 6 -0.000117826 0.000059866 0.000120675 15 6 -0.000182937 -0.000086095 -0.000040208 16 1 -0.000127838 0.000087173 -0.000033721 17 1 0.000041383 -0.000063963 0.000024777 18 1 0.000011805 -0.000096228 0.000110042 19 1 0.000245458 0.000210297 0.000179566 20 1 -0.000073769 -0.000071808 0.000005013 21 1 0.000069099 0.000158946 0.000014665 22 1 0.000141581 0.000038040 0.000113771 23 1 -0.000168273 -0.000110000 -0.000168556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795756 RMS 0.000237745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002147265 RMS 0.000248632 Search for a saddle point. Step number 73 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 71 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13330 0.00125 0.00276 0.01198 0.01607 Eigenvalues --- 0.01738 0.02235 0.02326 0.02911 0.03376 Eigenvalues --- 0.03852 0.04154 0.04226 0.04663 0.04781 Eigenvalues --- 0.05358 0.05741 0.06610 0.07269 0.07958 Eigenvalues --- 0.08004 0.08693 0.09294 0.10365 0.11595 Eigenvalues --- 0.12086 0.12844 0.13966 0.14585 0.15619 Eigenvalues --- 0.17637 0.17956 0.21204 0.23350 0.24462 Eigenvalues --- 0.25260 0.29294 0.31478 0.31874 0.32324 Eigenvalues --- 0.32743 0.33060 0.35747 0.36150 0.36341 Eigenvalues --- 0.36603 0.37420 0.38249 0.39436 0.41119 Eigenvalues --- 0.41788 0.43645 0.45771 0.49185 0.56207 Eigenvalues --- 0.65866 0.74323 0.77928 0.84528 1.18523 Eigenvalues --- 1.20106 2.03442 8.71230 Eigenvectors required to have negative eigenvalues: D19 D20 D21 R10 A14 1 -0.49681 -0.43816 -0.40612 0.33494 -0.15381 A15 R7 D16 D30 D15 1 0.15276 0.13989 0.13294 -0.12050 0.11124 RFO step: Lambda0=3.690259238D-07 Lambda=-4.62669625D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03760928 RMS(Int)= 0.00033706 Iteration 2 RMS(Cart)= 0.00052434 RMS(Int)= 0.00005440 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82967 -0.00011 0.00000 -0.00067 -0.00067 2.82901 R2 2.66467 -0.00017 0.00000 -0.00013 -0.00013 2.66454 R3 2.29905 -0.00002 0.00000 0.00002 0.00002 2.29907 R4 2.54875 0.00000 0.00000 -0.00061 -0.00060 2.54815 R5 2.06044 0.00000 0.00000 -0.00003 -0.00003 2.06041 R6 2.82913 0.00008 0.00000 0.00032 0.00032 2.82945 R7 2.05958 0.00032 0.00000 0.00005 0.00005 2.05962 R8 2.66177 0.00000 0.00000 0.00021 0.00021 2.66198 R9 2.30018 0.00004 0.00000 -0.00007 -0.00007 2.30011 R10 8.48957 0.00032 0.00000 0.00680 0.00680 8.49637 R11 2.73734 0.00037 0.00000 0.00151 0.00154 2.73888 R12 2.53753 0.00010 0.00000 0.00007 0.00008 2.53761 R13 2.07810 0.00006 0.00000 0.00001 0.00001 2.07812 R14 2.53757 -0.00016 0.00000 -0.00107 -0.00105 2.53652 R15 2.07820 0.00004 0.00000 0.00012 0.00012 2.07832 R16 2.80240 -0.00014 0.00000 -0.00101 -0.00103 2.80138 R17 2.08065 -0.00001 0.00000 -0.00015 -0.00015 2.08050 R18 2.87367 0.00022 0.00000 0.00102 0.00099 2.87466 R19 2.12424 0.00031 0.00000 0.00099 0.00099 2.12523 R20 2.12742 0.00000 0.00000 0.00023 0.00023 2.12765 R21 2.80197 0.00011 0.00000 0.00158 0.00157 2.80353 R22 2.13132 0.00001 0.00000 -0.00027 -0.00027 2.13105 R23 2.12360 -0.00001 0.00000 -0.00051 -0.00051 2.12309 R24 2.07994 -0.00002 0.00000 -0.00043 -0.00043 2.07951 A1 1.88985 -0.00001 0.00000 -0.00040 -0.00040 1.88945 A2 2.35209 0.00002 0.00000 0.00061 0.00061 2.35270 A3 2.04124 -0.00001 0.00000 -0.00021 -0.00020 2.04104 A4 1.88411 0.00009 0.00000 0.00066 0.00066 1.88477 A5 2.12469 -0.00017 0.00000 -0.00052 -0.00052 2.12417 A6 2.27438 0.00008 0.00000 -0.00014 -0.00014 2.27424 A7 1.88459 -0.00011 0.00000 -0.00014 -0.00014 1.88445 A8 2.27727 0.00018 0.00000 -0.00262 -0.00263 2.27464 A9 2.12126 -0.00007 0.00000 0.00284 0.00283 2.12409 A10 1.89054 -0.00002 0.00000 -0.00045 -0.00044 1.89010 A11 2.34953 0.00008 0.00000 0.00067 0.00067 2.35020 A12 2.04309 -0.00006 0.00000 -0.00023 -0.00023 2.04286 A13 1.87547 0.00005 0.00000 0.00036 0.00036 1.87583 A14 1.32702 0.00215 0.00000 0.03766 0.03766 1.36468 A15 1.70863 0.00077 0.00000 -0.03800 -0.03795 1.67068 A16 1.30658 -0.00035 0.00000 0.00326 0.00332 1.30989 A17 1.71042 -0.00018 0.00000 0.03855 0.03857 1.74899 A18 2.10383 0.00012 0.00000 -0.00013 -0.00020 2.10363 A19 2.04957 -0.00009 0.00000 -0.00121 -0.00100 2.04857 A20 2.12977 -0.00002 0.00000 0.00131 0.00116 2.13093 A21 2.10435 -0.00007 0.00000 0.00003 0.00003 2.10438 A22 2.05070 0.00006 0.00000 -0.00050 -0.00050 2.05019 A23 2.12806 0.00001 0.00000 0.00046 0.00047 2.12853 A24 2.14352 0.00001 0.00000 -0.00175 -0.00180 2.14172 A25 2.12195 -0.00003 0.00000 -0.00009 -0.00006 2.12189 A26 2.01734 0.00002 0.00000 0.00184 0.00186 2.01920 A27 2.00737 0.00015 0.00000 -0.00179 -0.00191 2.00547 A28 1.90125 0.00003 0.00000 0.00420 0.00423 1.90548 A29 1.88086 -0.00012 0.00000 -0.00212 -0.00208 1.87878 A30 1.89769 -0.00003 0.00000 -0.00071 -0.00067 1.89701 A31 1.91068 -0.00008 0.00000 -0.00032 -0.00030 1.91038 A32 1.86052 0.00004 0.00000 0.00097 0.00095 1.86147 A33 2.00781 -0.00006 0.00000 -0.00336 -0.00348 2.00433 A34 1.90347 0.00014 0.00000 0.00086 0.00089 1.90436 A35 1.90089 -0.00013 0.00000 -0.00071 -0.00067 1.90022 A36 1.88377 -0.00002 0.00000 0.00000 0.00004 1.88380 A37 1.90223 0.00010 0.00000 0.00378 0.00382 1.90605 A38 1.86011 -0.00003 0.00000 -0.00038 -0.00040 1.85971 A39 2.14311 -0.00015 0.00000 -0.00255 -0.00261 2.14050 A40 2.12021 0.00023 0.00000 0.00318 0.00321 2.12342 A41 2.01960 -0.00008 0.00000 -0.00061 -0.00059 2.01902 D1 -0.00086 0.00011 0.00000 0.00314 0.00314 0.00228 D2 3.13992 0.00007 0.00000 0.00104 0.00104 3.14097 D3 3.13560 0.00004 0.00000 0.00400 0.00400 3.13959 D4 -0.00680 0.00000 0.00000 0.00189 0.00189 -0.00491 D5 -0.01149 -0.00003 0.00000 -0.00157 -0.00157 -0.01306 D6 3.13419 0.00002 0.00000 -0.00225 -0.00225 3.13194 D7 0.01215 -0.00014 0.00000 -0.00329 -0.00329 0.00885 D8 -3.11708 -0.00014 0.00000 -0.01074 -0.01072 -3.12780 D9 -3.12854 -0.00009 0.00000 -0.00095 -0.00095 -3.12949 D10 0.02542 -0.00009 0.00000 -0.00839 -0.00838 0.01704 D11 -0.01965 0.00012 0.00000 0.00242 0.00242 -0.01723 D12 3.11457 -0.00002 0.00000 0.00064 0.00063 3.11521 D13 3.11090 0.00012 0.00000 0.00902 0.00904 3.11994 D14 -0.03806 -0.00001 0.00000 0.00724 0.00725 -0.03081 D15 -1.62850 -0.00036 0.00000 0.01513 0.01513 -1.61337 D16 1.52690 -0.00037 0.00000 0.00685 0.00685 1.53375 D17 0.01872 -0.00005 0.00000 -0.00040 -0.00040 0.01832 D18 -3.11699 0.00006 0.00000 0.00102 0.00103 -3.11596 D19 0.11471 0.00022 0.00000 0.00458 0.00486 0.11957 D20 -1.97269 0.00028 0.00000 -0.00413 -0.00404 -1.97673 D21 2.19664 0.00026 0.00000 0.00342 0.00305 2.19969 D22 -1.45842 0.00008 0.00000 0.01005 0.01011 -1.44831 D23 1.69658 0.00004 0.00000 0.01056 0.01062 1.70720 D24 -0.11383 0.00012 0.00000 -0.00796 -0.00797 -0.12180 D25 3.04117 0.00008 0.00000 -0.00745 -0.00746 3.03371 D26 3.02158 -0.00012 0.00000 -0.01274 -0.01275 3.00882 D27 -0.10660 -0.00016 0.00000 -0.01223 -0.01225 -0.11885 D28 1.55220 0.00046 0.00000 -0.05004 -0.05001 1.50219 D29 -1.56377 0.00041 0.00000 -0.05058 -0.05057 -1.61434 D30 -0.02424 -0.00022 0.00000 -0.00672 -0.00672 -0.03097 D31 -3.14022 -0.00027 0.00000 -0.00726 -0.00728 3.13569 D32 3.12382 0.00003 0.00000 -0.00171 -0.00170 3.12212 D33 0.00785 -0.00002 0.00000 -0.00225 -0.00226 0.00559 D34 -0.01417 0.00004 0.00000 0.00103 0.00105 -0.01312 D35 -3.12496 -0.00005 0.00000 0.00109 0.00109 -3.12387 D36 3.11340 0.00008 0.00000 0.00049 0.00051 3.11392 D37 0.00262 -0.00001 0.00000 0.00055 0.00056 0.00317 D38 0.25489 -0.00008 0.00000 0.01860 0.01859 0.27348 D39 2.38979 0.00001 0.00000 0.01964 0.01962 2.40941 D40 -1.88136 0.00001 0.00000 0.02182 0.02182 -1.85954 D41 -2.91580 0.00001 0.00000 0.01851 0.01852 -2.89728 D42 -0.78090 0.00009 0.00000 0.01956 0.01955 -0.76135 D43 1.23113 0.00010 0.00000 0.02174 0.02175 1.25288 D44 -0.36103 -0.00002 0.00000 -0.03041 -0.03042 -0.39145 D45 1.75771 0.00003 0.00000 -0.03208 -0.03209 1.72562 D46 -2.50192 0.00000 0.00000 -0.03245 -0.03245 -2.53436 D47 -2.49785 -0.00014 0.00000 -0.03410 -0.03409 -2.53194 D48 -0.37911 -0.00009 0.00000 -0.03576 -0.03577 -0.41488 D49 1.64445 -0.00012 0.00000 -0.03614 -0.03612 1.60833 D50 1.75910 -0.00013 0.00000 -0.03468 -0.03469 1.72441 D51 -2.40534 -0.00008 0.00000 -0.03634 -0.03637 -2.44171 D52 -0.38178 -0.00011 0.00000 -0.03672 -0.03672 -0.41850 D53 0.26463 0.00013 0.00000 0.02570 0.02569 0.29031 D54 -2.90121 0.00018 0.00000 0.02627 0.02626 -2.87495 D55 -1.86478 0.00000 0.00000 0.02684 0.02684 -1.83794 D56 1.25256 0.00005 0.00000 0.02741 0.02742 1.27998 D57 2.40479 -0.00001 0.00000 0.02532 0.02530 2.43009 D58 -0.76105 0.00004 0.00000 0.02589 0.02588 -0.73517 Item Value Threshold Converged? Maximum Force 0.002147 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.117479 0.001800 NO RMS Displacement 0.037583 0.001200 NO Predicted change in Energy=-2.345833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826810 -0.903124 6.487717 2 6 0 -0.582437 -1.323208 6.768250 3 6 0 -1.190858 -0.321221 7.434649 4 6 0 -0.202085 0.790919 7.599953 5 8 0 1.017598 0.387764 7.021888 6 1 0 -0.966140 -2.292153 6.447742 7 1 0 -2.206331 -0.247275 7.823547 8 8 0 -0.239928 1.902993 8.093254 9 8 0 1.779962 -1.416379 5.932534 10 6 0 -2.647571 1.589190 3.743416 11 6 0 -1.305915 1.271947 3.296273 12 6 0 -0.272667 2.064742 3.621172 13 6 0 -0.432225 3.298924 4.426724 14 6 0 -1.755502 3.413266 5.168295 15 6 0 -2.859278 2.599223 4.602628 16 1 0 -3.471134 0.979992 3.343488 17 1 0 -1.177160 0.372677 2.676356 18 1 0 0.750428 1.848512 3.276761 19 1 0 0.406169 3.363589 5.173513 20 1 0 -1.606137 3.098327 6.240777 21 1 0 -3.870413 2.859740 4.950020 22 1 0 -2.066776 4.492513 5.191995 23 1 0 -0.314324 4.177338 3.732354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497046 0.000000 3 C 2.303536 1.348423 0.000000 4 C 2.272769 2.303461 1.497281 0.000000 5 O 1.410011 2.356241 2.355909 1.408659 0.000000 6 H 2.268407 1.090324 2.215640 3.378861 3.383314 7 H 3.378539 2.215472 1.089905 2.268224 3.382255 8 O 3.404405 3.504472 2.507021 1.217164 2.241677 9 O 1.216616 2.507594 3.504496 3.403081 2.241165 10 C 5.080762 4.679366 4.404189 4.635787 5.062141 11 C 4.411889 4.394641 4.435942 4.468947 4.478917 12 C 4.270148 4.634465 4.591133 4.178314 4.005235 13 C 4.846656 5.183571 4.767450 4.051226 4.160735 14 C 5.200042 5.135185 4.404722 3.899073 4.503282 15 C 5.422845 5.025872 4.396926 4.394838 5.076765 16 H 5.648418 5.037688 4.861112 5.370282 5.833531 17 H 4.491107 4.469152 4.808642 5.036616 4.868351 18 H 4.229370 4.901717 5.075861 4.551458 4.028789 19 H 4.484296 5.048425 4.608802 3.588345 3.556103 20 H 4.689544 4.569044 3.645695 3.023715 3.852437 21 H 6.211890 5.622616 4.844782 4.975822 5.856275 22 H 6.258166 6.205680 5.382264 4.793447 5.450765 23 H 5.891121 6.288446 5.891717 5.141863 5.191909 6 7 8 9 10 6 H 0.000000 7 H 2.759064 0.000000 8 O 4.564466 2.926284 0.000000 9 O 2.928053 4.564346 4.445998 0.000000 10 C 5.020499 4.496083 4.981597 5.781758 0.000000 11 C 4.769697 4.859526 4.954349 4.868224 1.449352 12 C 5.239555 5.171502 4.475126 4.655522 2.425131 13 C 5.969064 5.221243 3.927981 5.421745 2.880601 14 C 5.900160 4.544576 3.623985 6.033990 2.480589 15 C 5.560034 4.347782 4.419299 6.278237 1.342845 16 H 5.159295 4.814233 5.818325 6.326117 1.099691 17 H 4.622684 5.285556 5.706405 4.748472 2.186465 18 H 5.490613 5.814465 4.917557 4.332734 3.439682 19 H 5.957710 5.185188 3.328012 5.031054 3.810381 20 H 5.432283 3.749459 2.593650 5.651836 3.098208 21 H 6.100818 4.547513 4.896500 7.153829 2.136711 22 H 6.987131 5.423111 4.296544 7.089485 3.296208 23 H 7.046454 6.316229 4.918905 6.365257 3.484634 11 12 13 14 15 11 C 0.000000 12 C 1.342268 0.000000 13 C 2.479898 1.482424 0.000000 14 C 2.879556 2.531977 1.521204 0.000000 15 C 2.425111 2.817709 2.532017 1.483566 0.000000 16 H 2.185324 3.388803 3.973137 3.492011 2.140494 17 H 1.099800 2.138660 3.490221 3.973591 3.390804 18 H 2.135733 1.100953 2.196538 3.507996 3.918095 19 H 3.290931 2.134850 1.124624 2.162248 3.401957 20 H 3.477916 3.115890 2.170045 1.127703 2.122027 21 H 3.439857 3.916840 3.505404 2.197018 1.100429 22 H 3.813754 3.402997 2.163805 1.123489 2.135406 23 H 3.100761 2.115930 1.125905 2.173183 3.118431 16 17 18 19 20 16 H 0.000000 17 H 2.464998 0.000000 18 H 4.310495 2.500834 0.000000 19 H 4.905508 4.205743 2.451864 0.000000 20 H 4.044730 4.507580 3.987583 2.293206 0.000000 21 H 2.504760 4.313774 5.017424 4.311957 2.617236 22 H 4.210345 4.908452 4.312250 2.718506 1.804408 23 H 4.509955 4.041666 2.600902 1.805059 3.020799 21 22 23 21 H 0.000000 22 H 2.444914 0.000000 23 H 3.983032 2.302384 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.438799 -0.765683 0.117215 2 6 0 -2.210214 -0.454956 -1.329279 3 6 0 -1.644928 0.766689 -1.408526 4 6 0 -1.474588 1.288143 -0.015357 5 8 0 -1.985214 0.329144 0.881249 6 1 0 -2.483128 -1.158202 -2.116534 7 1 0 -1.339358 1.347373 -2.278771 8 8 0 -1.007019 2.303134 0.466991 9 8 0 -2.908964 -1.707029 0.727925 10 6 0 2.452644 -0.840526 -1.254765 11 6 0 1.864971 -1.674100 -0.225001 12 6 0 1.710293 -1.208594 1.024424 13 6 0 2.135292 0.152261 1.430663 14 6 0 2.409156 1.108203 0.279474 15 6 0 2.722967 0.452576 -1.013833 16 1 0 2.672746 -1.312848 -2.223160 17 1 0 1.568492 -2.695045 -0.506661 18 1 0 1.281147 -1.832960 1.823234 19 1 0 1.346600 0.603070 2.093622 20 1 0 1.507571 1.767681 0.124723 21 1 0 3.174007 1.100916 -1.780098 22 1 0 3.257334 1.787397 0.564983 23 1 0 3.063387 0.046563 2.059257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1479840 0.5113845 0.4641964 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 434.2369013960 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.016392 0.007608 0.000225 Ang= 2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.951649746806E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9980 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 0.000126677 0.000085999 0.000103198 2 6 0.000178149 -0.000327220 -0.000206805 3 6 0.000232909 -0.000089589 0.000692438 4 6 -0.000138769 -0.000036512 -0.000021291 5 8 0.000022488 0.000040844 -0.000080371 6 1 0.000103169 -0.000137183 0.000077754 7 1 -0.000507047 0.000313698 -0.000353385 8 8 -0.000032462 -0.000006720 -0.000044619 9 8 -0.000034451 0.000001561 -0.000012552 10 6 0.000215217 0.000010334 0.000134504 11 6 -0.000803766 -0.000348326 -0.000672817 12 6 0.000494271 0.000055617 0.000102361 13 6 -0.000054688 0.000456709 0.000431575 14 6 0.000098989 -0.000297594 -0.000245449 15 6 0.000364558 0.000335999 0.000116796 16 1 -0.000144450 0.000096969 0.000091260 17 1 0.000009054 -0.000009286 0.000010474 18 1 0.000071013 0.000017379 0.000068052 19 1 -0.000066781 0.000059431 -0.000203195 20 1 0.000006411 -0.000092397 -0.000023264 21 1 -0.000027272 -0.000137066 0.000044970 22 1 -0.000000044 -0.000003220 0.000005375 23 1 -0.000113174 0.000010574 -0.000015009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803766 RMS 0.000234914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001580249 RMS 0.000231685 Search for a saddle point. Step number 74 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 71 72 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12990 0.00133 0.00201 0.01170 0.01562 Eigenvalues --- 0.01707 0.02192 0.02323 0.02915 0.03370 Eigenvalues --- 0.03847 0.04127 0.04213 0.04662 0.04782 Eigenvalues --- 0.05355 0.05737 0.06604 0.07218 0.07958 Eigenvalues --- 0.08001 0.08688 0.09296 0.10362 0.11574 Eigenvalues --- 0.12086 0.12830 0.13955 0.14580 0.15615 Eigenvalues --- 0.17611 0.17943 0.21120 0.23235 0.24404 Eigenvalues --- 0.25241 0.29293 0.31478 0.31863 0.32311 Eigenvalues --- 0.32736 0.33057 0.35735 0.36147 0.36333 Eigenvalues --- 0.36581 0.37411 0.38236 0.39383 0.41088 Eigenvalues --- 0.41776 0.43625 0.45743 0.49160 0.56180 Eigenvalues --- 0.65664 0.74282 0.77916 0.84495 1.18521 Eigenvalues --- 1.20105 2.02682 8.70528 Eigenvectors required to have negative eigenvalues: D19 D20 D21 R10 A15 1 -0.51267 -0.45259 -0.41429 0.26771 0.16401 A14 D16 R7 D15 D30 1 -0.14588 0.14411 0.14374 0.12545 -0.11603 RFO step: Lambda0=1.876616727D-06 Lambda=-1.13797219D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00939002 RMS(Int)= 0.00002062 Iteration 2 RMS(Cart)= 0.00004702 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82901 0.00010 0.00000 0.00042 0.00042 2.82943 R2 2.66454 -0.00003 0.00000 -0.00018 -0.00018 2.66436 R3 2.29907 -0.00002 0.00000 0.00000 0.00000 2.29908 R4 2.54815 0.00050 0.00000 0.00060 0.00060 2.54875 R5 2.06041 0.00006 0.00000 0.00000 0.00000 2.06042 R6 2.82945 -0.00010 0.00000 -0.00032 -0.00032 2.82913 R7 2.05962 0.00028 0.00000 -0.00041 -0.00041 2.05921 R8 2.66198 0.00001 0.00000 0.00005 0.00005 2.66203 R9 2.30011 -0.00002 0.00000 0.00002 0.00002 2.30013 R10 8.49637 0.00020 0.00000 0.03953 0.03953 8.53590 R11 2.73888 -0.00013 0.00000 -0.00104 -0.00104 2.73783 R12 2.53761 -0.00002 0.00000 -0.00002 -0.00002 2.53759 R13 2.07812 0.00002 0.00000 -0.00009 -0.00009 2.07802 R14 2.53652 0.00070 0.00000 0.00094 0.00094 2.53746 R15 2.07832 0.00000 0.00000 -0.00011 -0.00011 2.07821 R16 2.80138 0.00032 0.00000 0.00100 0.00100 2.80237 R17 2.08050 0.00004 0.00000 -0.00001 -0.00001 2.08049 R18 2.87466 -0.00024 0.00000 -0.00079 -0.00079 2.87387 R19 2.12523 -0.00018 0.00000 -0.00077 -0.00077 2.12446 R20 2.12765 0.00001 0.00000 -0.00016 -0.00016 2.12749 R21 2.80353 -0.00023 0.00000 -0.00067 -0.00067 2.80287 R22 2.13105 0.00000 0.00000 0.00016 0.00016 2.13121 R23 2.12309 0.00000 0.00000 -0.00001 -0.00001 2.12308 R24 2.07951 0.00001 0.00000 0.00009 0.00009 2.07960 A1 1.88945 0.00006 0.00000 0.00037 0.00037 1.88982 A2 2.35270 -0.00005 0.00000 -0.00050 -0.00050 2.35219 A3 2.04104 -0.00001 0.00000 0.00013 0.00013 2.04117 A4 1.88477 -0.00012 0.00000 -0.00054 -0.00054 1.88423 A5 2.12417 -0.00003 0.00000 0.00007 0.00006 2.12424 A6 2.27424 0.00015 0.00000 0.00047 0.00047 2.27471 A7 1.88445 -0.00006 0.00000 0.00015 0.00015 1.88459 A8 2.27464 0.00048 0.00000 0.00067 0.00067 2.27531 A9 2.12409 -0.00042 0.00000 -0.00082 -0.00082 2.12327 A10 1.89010 0.00011 0.00000 0.00023 0.00023 1.89032 A11 2.35020 -0.00008 0.00000 -0.00018 -0.00018 2.35002 A12 2.04286 -0.00003 0.00000 -0.00005 -0.00005 2.04280 A13 1.87583 0.00002 0.00000 -0.00020 -0.00020 1.87563 A14 1.36468 0.00158 0.00000 -0.00663 -0.00663 1.35806 A15 1.67068 0.00071 0.00000 -0.00083 -0.00083 1.66985 A16 1.30989 -0.00046 0.00000 0.00849 0.00849 1.31838 A17 1.74899 -0.00018 0.00000 -0.00738 -0.00738 1.74161 A18 2.10363 0.00010 0.00000 0.00035 0.00035 2.10398 A19 2.04857 -0.00003 0.00000 0.00024 0.00024 2.04880 A20 2.13093 -0.00006 0.00000 -0.00060 -0.00059 2.13034 A21 2.10438 -0.00019 0.00000 -0.00028 -0.00028 2.10410 A22 2.05019 0.00010 0.00000 0.00052 0.00052 2.05071 A23 2.12853 0.00009 0.00000 -0.00027 -0.00027 2.12825 A24 2.14172 -0.00007 0.00000 -0.00001 -0.00001 2.14171 A25 2.12189 0.00011 0.00000 0.00058 0.00058 2.12246 A26 2.01920 -0.00004 0.00000 -0.00056 -0.00056 2.01864 A27 2.00547 -0.00008 0.00000 -0.00057 -0.00058 2.00489 A28 1.90548 -0.00002 0.00000 -0.00180 -0.00180 1.90368 A29 1.87878 0.00008 0.00000 0.00110 0.00110 1.87988 A30 1.89701 0.00010 0.00000 0.00052 0.00052 1.89753 A31 1.91038 -0.00005 0.00000 0.00034 0.00034 1.91072 A32 1.86147 -0.00002 0.00000 0.00048 0.00048 1.86196 A33 2.00433 0.00015 0.00000 0.00039 0.00038 2.00471 A34 1.90436 0.00002 0.00000 -0.00108 -0.00108 1.90328 A35 1.90022 -0.00011 0.00000 0.00117 0.00117 1.90139 A36 1.88380 -0.00004 0.00000 -0.00023 -0.00023 1.88358 A37 1.90605 -0.00007 0.00000 -0.00034 -0.00034 1.90571 A38 1.85971 0.00005 0.00000 0.00005 0.00005 1.85976 A39 2.14050 0.00006 0.00000 -0.00046 -0.00046 2.14004 A40 2.12342 -0.00013 0.00000 -0.00159 -0.00159 2.12183 A41 2.01902 0.00006 0.00000 0.00201 0.00201 2.02102 D1 0.00228 -0.00002 0.00000 -0.00086 -0.00086 0.00143 D2 3.14097 0.00004 0.00000 -0.00188 -0.00188 3.13908 D3 3.13959 0.00000 0.00000 0.00003 0.00003 3.13962 D4 -0.00491 0.00006 0.00000 -0.00100 -0.00100 -0.00591 D5 -0.01306 0.00004 0.00000 0.00077 0.00077 -0.01229 D6 3.13194 0.00003 0.00000 0.00007 0.00007 3.13201 D7 0.00885 -0.00001 0.00000 0.00057 0.00057 0.00943 D8 -3.12780 0.00000 0.00000 0.00061 0.00061 -3.12719 D9 -3.12949 -0.00008 0.00000 0.00172 0.00172 -3.12777 D10 0.01704 -0.00007 0.00000 0.00176 0.00176 0.01880 D11 -0.01723 0.00003 0.00000 -0.00011 -0.00011 -0.01735 D12 3.11521 -0.00003 0.00000 -0.00029 -0.00029 3.11491 D13 3.11994 0.00003 0.00000 -0.00014 -0.00014 3.11979 D14 -0.03081 -0.00003 0.00000 -0.00032 -0.00032 -0.03113 D15 -1.61337 -0.00057 0.00000 -0.00650 -0.00650 -1.61987 D16 1.53375 -0.00056 0.00000 -0.00646 -0.00646 1.52728 D17 0.01832 -0.00004 0.00000 -0.00043 -0.00043 0.01790 D18 -3.11596 0.00001 0.00000 -0.00029 -0.00029 -3.11624 D19 0.11957 0.00023 0.00000 0.00498 0.00497 0.12454 D20 -1.97673 0.00029 0.00000 0.00473 0.00472 -1.97200 D21 2.19969 0.00034 0.00000 0.00342 0.00344 2.20313 D22 -1.44831 0.00015 0.00000 -0.00981 -0.00982 -1.45813 D23 1.70720 0.00012 0.00000 -0.00747 -0.00747 1.69973 D24 -0.12180 0.00003 0.00000 -0.00045 -0.00045 -0.12225 D25 3.03371 0.00000 0.00000 0.00189 0.00189 3.03560 D26 3.00882 -0.00004 0.00000 -0.00092 -0.00092 3.00791 D27 -0.11885 -0.00007 0.00000 0.00143 0.00143 -0.11742 D28 1.50219 0.00048 0.00000 0.00039 0.00039 1.50259 D29 -1.61434 0.00049 0.00000 0.00253 0.00253 -1.61181 D30 -0.03097 -0.00007 0.00000 -0.00361 -0.00361 -0.03458 D31 3.13569 -0.00006 0.00000 -0.00147 -0.00147 3.13422 D32 3.12212 0.00000 0.00000 -0.00313 -0.00313 3.11899 D33 0.00559 0.00001 0.00000 -0.00099 -0.00099 0.00460 D34 -0.01312 0.00001 0.00000 0.00346 0.00346 -0.00966 D35 -3.12387 0.00000 0.00000 0.00305 0.00305 -3.12082 D36 3.11392 0.00004 0.00000 0.00101 0.00102 3.11493 D37 0.00317 0.00003 0.00000 0.00060 0.00060 0.00377 D38 0.27348 0.00000 0.00000 -0.00239 -0.00239 0.27108 D39 2.40941 0.00005 0.00000 -0.00350 -0.00350 2.40591 D40 -1.85954 0.00006 0.00000 -0.00327 -0.00327 -1.86282 D41 -2.89728 0.00001 0.00000 -0.00198 -0.00198 -2.89926 D42 -0.76135 0.00006 0.00000 -0.00309 -0.00309 -0.76444 D43 1.25288 0.00007 0.00000 -0.00286 -0.00286 1.25002 D44 -0.39145 -0.00009 0.00000 -0.00156 -0.00156 -0.39301 D45 1.72562 -0.00002 0.00000 -0.00240 -0.00240 1.72321 D46 -2.53436 -0.00002 0.00000 -0.00229 -0.00229 -2.53666 D47 -2.53194 -0.00008 0.00000 0.00079 0.00079 -2.53115 D48 -0.41488 -0.00001 0.00000 -0.00005 -0.00005 -0.41492 D49 1.60833 -0.00001 0.00000 0.00006 0.00006 1.60839 D50 1.72441 -0.00008 0.00000 -0.00027 -0.00027 1.72414 D51 -2.44171 -0.00002 0.00000 -0.00111 -0.00111 -2.44281 D52 -0.41850 -0.00001 0.00000 -0.00100 -0.00100 -0.41950 D53 0.29031 0.00016 0.00000 0.00465 0.00465 0.29497 D54 -2.87495 0.00015 0.00000 0.00259 0.00258 -2.87236 D55 -1.83794 0.00006 0.00000 0.00595 0.00596 -1.83198 D56 1.27998 0.00004 0.00000 0.00389 0.00388 1.28387 D57 2.43009 0.00006 0.00000 0.00620 0.00620 2.43629 D58 -0.73517 0.00005 0.00000 0.00413 0.00413 -0.73104 Item Value Threshold Converged? Maximum Force 0.001580 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.041443 0.001800 NO RMS Displacement 0.009418 0.001200 NO Predicted change in Energy=-4.767465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826395 -0.902985 6.488582 2 6 0 -0.578641 -1.334022 6.774764 3 6 0 -1.191576 -0.336255 7.443994 4 6 0 -0.210678 0.783303 7.604547 5 8 0 1.009554 0.389593 7.021087 6 1 0 -0.956523 -2.305426 6.454784 7 1 0 -2.205385 -0.269206 7.837844 8 8 0 -0.255003 1.895214 8.097707 9 8 0 1.780870 -1.409269 5.929282 10 6 0 -2.646806 1.592258 3.745974 11 6 0 -1.306501 1.273018 3.297990 12 6 0 -0.272663 2.068434 3.616596 13 6 0 -0.430758 3.305167 4.419495 14 6 0 -1.752457 3.420577 5.162856 15 6 0 -2.857422 2.606601 4.600345 16 1 0 -3.471246 0.981330 3.350651 17 1 0 -1.178553 0.371722 2.680960 18 1 0 0.749618 1.852893 3.269360 19 1 0 0.408910 3.369484 5.164263 20 1 0 -1.600469 3.105638 6.235056 21 1 0 -3.868902 2.868064 4.946161 22 1 0 -2.064130 4.499689 5.187262 23 1 0 -0.313548 4.182475 3.723748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497271 0.000000 3 C 2.303520 1.348739 0.000000 4 C 2.272547 2.303693 1.497113 0.000000 5 O 1.409918 2.356669 2.355988 1.408687 0.000000 6 H 2.268652 1.090325 2.216172 3.379126 3.383680 7 H 3.378443 2.215913 1.089689 2.267390 3.381855 8 O 3.404207 3.504695 2.506784 1.217176 2.241675 9 O 1.216619 2.507547 3.504447 3.402962 2.241176 10 C 5.080478 4.691907 4.417262 4.634405 5.053883 11 C 4.411815 4.406177 4.448855 4.470691 4.472807 12 C 4.276162 4.652350 4.612582 4.190365 4.006638 13 C 4.854904 5.204924 4.794412 4.068512 4.164535 14 C 5.205883 5.155803 4.430797 3.910773 4.502065 15 C 5.427075 5.044745 4.418346 4.399420 5.072338 16 H 5.645084 5.045054 4.867071 5.363408 5.822355 17 H 4.488060 4.475343 4.815381 5.034669 4.860539 18 H 4.238413 4.920219 5.097859 4.567279 4.035377 19 H 4.492450 5.068722 4.635864 3.609322 3.562067 20 H 4.692867 4.587591 3.670879 3.033193 3.847981 21 H 6.216566 5.641554 4.865686 4.979542 5.852133 22 H 6.263981 6.225675 5.407453 4.805213 5.450076 23 H 5.899634 6.309573 5.918622 5.159995 5.197018 6 7 8 9 10 6 H 0.000000 7 H 2.760200 0.000000 8 O 4.564724 2.925104 0.000000 9 O 2.927896 4.564273 4.445948 0.000000 10 C 5.038517 4.517001 4.974946 5.777570 0.000000 11 C 4.784673 4.878188 4.952783 4.863149 1.448800 12 C 5.258672 5.197972 4.484493 4.654023 2.424879 13 C 5.991459 5.254574 3.943108 5.421869 2.880721 14 C 5.923656 4.579869 3.630765 6.033177 2.479952 15 C 5.583939 4.379134 4.417035 6.277502 1.342833 16 H 5.173224 4.827126 5.806371 6.320524 1.099643 17 H 4.632297 5.297040 5.702204 4.741488 2.186259 18 H 5.509035 5.840067 4.931935 4.333632 3.439591 19 H 5.977831 5.217532 3.349530 5.030309 3.808868 20 H 5.453674 3.784762 2.597090 5.649012 3.095266 21 H 6.125594 4.579474 4.892744 7.154162 2.135802 22 H 7.010207 5.457829 4.304291 7.088752 3.296965 23 H 7.068581 6.349984 4.936245 6.365420 3.486232 11 12 13 14 15 11 C 0.000000 12 C 1.342765 0.000000 13 C 2.480792 1.482952 0.000000 14 C 2.878995 2.531601 1.520787 0.000000 15 C 2.424856 2.817510 2.531678 1.483213 0.000000 16 H 2.184943 3.388725 3.973312 3.491167 2.140098 17 H 1.099741 2.138898 3.490960 3.972995 3.390770 18 H 2.136516 1.100949 2.196633 3.507611 3.917949 19 H 3.289495 2.133669 1.124215 2.161972 3.401311 20 H 3.474373 3.113710 2.168939 1.127785 2.121614 21 H 3.438974 3.916643 3.505605 2.198082 1.100475 22 H 3.815070 3.404019 2.164314 1.123485 2.134846 23 H 3.103573 2.117150 1.125821 2.173012 3.118188 16 17 18 19 20 16 H 0.000000 17 H 2.465066 0.000000 18 H 4.310675 2.501585 0.000000 19 H 4.903884 4.203976 2.450874 0.000000 20 H 4.041322 4.503766 3.985928 2.292121 0.000000 21 H 2.502708 4.312869 5.017266 4.312617 2.619824 22 H 4.210934 4.909777 4.312894 2.719158 1.804503 23 H 4.511938 4.044438 2.600720 1.804989 3.020333 21 22 23 21 H 0.000000 22 H 2.444899 0.000000 23 H 3.982777 2.303700 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.438660 -0.767863 0.118987 2 6 0 -2.228238 -0.443181 -1.327431 3 6 0 -1.666126 0.780605 -1.401422 4 6 0 -1.479343 1.288511 -0.005537 5 8 0 -1.976989 0.319901 0.888075 6 1 0 -2.508502 -1.139955 -2.117853 7 1 0 -1.372358 1.371034 -2.268898 8 8 0 -1.007377 2.299570 0.480801 9 8 0 -2.899687 -1.716085 0.726022 10 6 0 2.447980 -0.822220 -1.269920 11 6 0 1.864395 -1.669023 -0.249442 12 6 0 1.719364 -1.221427 1.008191 13 6 0 2.147828 0.133897 1.430877 14 6 0 2.415815 1.104476 0.291160 15 6 0 2.723786 0.466404 -1.011890 16 1 0 2.661211 -1.280563 -2.246480 17 1 0 1.564672 -2.685472 -0.543429 18 1 0 1.296015 -1.856639 1.801519 19 1 0 1.361795 0.574740 2.102940 20 1 0 1.512277 1.764362 0.149489 21 1 0 3.173328 1.122837 -1.772187 22 1 0 3.264450 1.781438 0.580572 23 1 0 3.078740 0.020070 2.053708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1469185 0.5101101 0.4632601 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 434.0566970783 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004801 -0.001661 -0.000287 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.951705694229E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9980 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 0.000007792 -0.000008168 -0.000029103 2 6 0.000141216 0.000155478 -0.000010087 3 6 0.000465831 -0.000441282 0.000436878 4 6 -0.000058348 0.000068768 0.000009090 5 8 -0.000037484 -0.000018423 -0.000030322 6 1 0.000116242 -0.000122499 0.000143517 7 1 -0.000670288 0.000250005 -0.000337996 8 8 -0.000020441 -0.000007936 -0.000058778 9 8 0.000002092 -0.000006825 0.000007841 10 6 -0.000132281 -0.000040478 0.000180163 11 6 0.000121872 0.000095622 -0.000728527 12 6 0.000022199 0.000021749 0.000073416 13 6 -0.000021390 -0.000007806 -0.000069872 14 6 -0.000038647 -0.000065135 0.000091288 15 6 0.000145955 0.000037934 0.000120405 16 1 -0.000179995 0.000072285 0.000013698 17 1 0.000020999 -0.000049435 0.000022055 18 1 0.000014882 -0.000050949 0.000087672 19 1 0.000106554 0.000191978 0.000003965 20 1 -0.000076272 -0.000073092 0.000021886 21 1 0.000072398 0.000005417 0.000132957 22 1 0.000097808 0.000028064 -0.000015103 23 1 -0.000100693 -0.000035271 -0.000065042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728527 RMS 0.000177256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001492704 RMS 0.000208901 Search for a saddle point. Step number 75 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 63 64 65 66 67 68 69 70 71 72 73 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12811 0.00073 0.00145 0.01137 0.01511 Eigenvalues --- 0.01686 0.02154 0.02322 0.02917 0.03361 Eigenvalues --- 0.03843 0.04087 0.04206 0.04663 0.04781 Eigenvalues --- 0.05350 0.05734 0.06587 0.07168 0.07965 Eigenvalues --- 0.08001 0.08685 0.09307 0.10359 0.11552 Eigenvalues --- 0.12089 0.12813 0.13947 0.14594 0.15617 Eigenvalues --- 0.17604 0.17940 0.21114 0.23224 0.24399 Eigenvalues --- 0.25241 0.29298 0.31478 0.31863 0.32316 Eigenvalues --- 0.32736 0.33060 0.35734 0.36147 0.36332 Eigenvalues --- 0.36577 0.37407 0.38236 0.39380 0.41081 Eigenvalues --- 0.41775 0.43626 0.45745 0.49153 0.56160 Eigenvalues --- 0.65615 0.74293 0.77916 0.84493 1.18520 Eigenvalues --- 1.20105 2.02405 8.70363 Eigenvectors required to have negative eigenvalues: D19 D20 D21 R10 A15 1 -0.51944 -0.45945 -0.41981 0.21299 0.16676 D16 R7 D15 A14 A16 1 0.15305 0.14669 0.13622 -0.13572 -0.12225 RFO step: Lambda0=1.236671309D-06 Lambda=-1.55198423D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02300675 RMS(Int)= 0.00012556 Iteration 2 RMS(Cart)= 0.00030536 RMS(Int)= 0.00000962 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82943 -0.00002 0.00000 -0.00026 -0.00026 2.82917 R2 2.66436 -0.00004 0.00000 0.00011 0.00011 2.66447 R3 2.29908 0.00000 0.00000 -0.00001 -0.00001 2.29907 R4 2.54875 0.00008 0.00000 -0.00057 -0.00057 2.54818 R5 2.06042 0.00003 0.00000 -0.00001 -0.00001 2.06041 R6 2.82913 -0.00001 0.00000 0.00017 0.00017 2.82930 R7 2.05921 0.00043 0.00000 -0.00107 -0.00107 2.05814 R8 2.66203 -0.00001 0.00000 -0.00001 -0.00001 2.66202 R9 2.30013 -0.00003 0.00000 -0.00006 -0.00006 2.30006 R10 8.53590 0.00017 0.00000 0.10131 0.10131 8.63721 R11 2.73783 0.00031 0.00000 0.00067 0.00067 2.73850 R12 2.53759 0.00014 0.00000 -0.00020 -0.00020 2.53739 R13 2.07802 0.00009 0.00000 -0.00010 -0.00010 2.07792 R14 2.53746 0.00007 0.00000 -0.00082 -0.00081 2.53664 R15 2.07821 0.00003 0.00000 0.00001 0.00001 2.07822 R16 2.80237 0.00004 0.00000 -0.00056 -0.00056 2.80182 R17 2.08049 0.00000 0.00000 -0.00004 -0.00004 2.08045 R18 2.87387 0.00006 0.00000 0.00066 0.00065 2.87452 R19 2.12446 0.00009 0.00000 0.00068 0.00068 2.12514 R20 2.12749 0.00000 0.00000 -0.00009 -0.00009 2.12741 R21 2.80287 -0.00004 0.00000 0.00070 0.00070 2.80357 R22 2.13121 0.00003 0.00000 0.00002 0.00002 2.13123 R23 2.12308 0.00000 0.00000 -0.00024 -0.00024 2.12284 R24 2.07960 -0.00002 0.00000 -0.00017 -0.00017 2.07942 A1 1.88982 -0.00002 0.00000 -0.00029 -0.00029 1.88953 A2 2.35219 0.00001 0.00000 0.00034 0.00034 2.35253 A3 2.04117 0.00001 0.00000 -0.00005 -0.00005 2.04112 A4 1.88423 0.00004 0.00000 0.00028 0.00028 1.88451 A5 2.12424 -0.00010 0.00000 -0.00002 -0.00002 2.12422 A6 2.27471 0.00005 0.00000 -0.00026 -0.00026 2.27445 A7 1.88459 -0.00007 0.00000 0.00011 0.00011 1.88471 A8 2.27531 0.00040 0.00000 -0.00167 -0.00167 2.27364 A9 2.12327 -0.00033 0.00000 0.00156 0.00156 2.12483 A10 1.89032 0.00003 0.00000 -0.00035 -0.00035 1.88998 A11 2.35002 -0.00002 0.00000 0.00026 0.00026 2.35029 A12 2.04280 -0.00001 0.00000 0.00009 0.00009 2.04289 A13 1.87563 0.00002 0.00000 0.00023 0.00023 1.87586 A14 1.35806 0.00149 0.00000 -0.01748 -0.01748 1.34058 A15 1.66985 0.00072 0.00000 -0.00146 -0.00145 1.66840 A16 1.31838 -0.00048 0.00000 0.01789 0.01789 1.33627 A17 1.74161 -0.00014 0.00000 -0.01522 -0.01525 1.72636 A18 2.10398 0.00000 0.00000 -0.00010 -0.00012 2.10386 A19 2.04880 -0.00001 0.00000 -0.00039 -0.00041 2.04839 A20 2.13034 0.00001 0.00000 0.00048 0.00052 2.13086 A21 2.10410 -0.00010 0.00000 0.00001 0.00001 2.10411 A22 2.05071 0.00006 0.00000 -0.00054 -0.00055 2.05017 A23 2.12825 0.00004 0.00000 0.00050 0.00050 2.12875 A24 2.14171 0.00003 0.00000 0.00023 0.00022 2.14193 A25 2.12246 -0.00001 0.00000 -0.00055 -0.00055 2.12192 A26 2.01864 -0.00002 0.00000 0.00038 0.00038 2.01902 A27 2.00489 0.00004 0.00000 -0.00011 -0.00012 2.00477 A28 1.90368 0.00003 0.00000 0.00059 0.00060 1.90427 A29 1.87988 -0.00001 0.00000 0.00006 0.00007 1.87995 A30 1.89753 -0.00001 0.00000 -0.00112 -0.00111 1.89642 A31 1.91072 -0.00003 0.00000 0.00083 0.00084 1.91156 A32 1.86196 -0.00001 0.00000 -0.00026 -0.00027 1.86169 A33 2.00471 0.00001 0.00000 -0.00086 -0.00086 2.00385 A34 1.90328 0.00011 0.00000 0.00027 0.00027 1.90355 A35 1.90139 -0.00013 0.00000 -0.00004 -0.00004 1.90135 A36 1.88358 -0.00003 0.00000 -0.00110 -0.00110 1.88248 A37 1.90571 0.00002 0.00000 0.00143 0.00143 1.90714 A38 1.85976 0.00002 0.00000 0.00038 0.00038 1.86014 A39 2.14004 -0.00001 0.00000 -0.00064 -0.00065 2.13939 A40 2.12183 0.00011 0.00000 0.00140 0.00140 2.12323 A41 2.02102 -0.00010 0.00000 -0.00076 -0.00076 2.02027 D1 0.00143 0.00000 0.00000 0.00034 0.00034 0.00176 D2 3.13908 0.00008 0.00000 -0.00081 -0.00081 3.13827 D3 3.13962 -0.00003 0.00000 -0.00081 -0.00081 3.13881 D4 -0.00591 0.00005 0.00000 -0.00196 -0.00196 -0.00787 D5 -0.01229 0.00002 0.00000 -0.00072 -0.00072 -0.01301 D6 3.13201 0.00004 0.00000 0.00019 0.00019 3.13220 D7 0.00943 -0.00002 0.00000 0.00017 0.00017 0.00960 D8 -3.12719 -0.00002 0.00000 0.00172 0.00172 -3.12547 D9 -3.12777 -0.00011 0.00000 0.00145 0.00145 -3.12632 D10 0.01880 -0.00010 0.00000 0.00300 0.00300 0.02180 D11 -0.01735 0.00003 0.00000 -0.00062 -0.00062 -0.01796 D12 3.11491 -0.00003 0.00000 -0.00041 -0.00041 3.11451 D13 3.11979 0.00003 0.00000 -0.00202 -0.00202 3.11777 D14 -0.03113 -0.00004 0.00000 -0.00181 -0.00181 -0.03294 D15 -1.61987 -0.00059 0.00000 -0.01985 -0.01985 -1.63972 D16 1.52728 -0.00059 0.00000 -0.01811 -0.01811 1.50917 D17 0.01790 -0.00003 0.00000 0.00082 0.00082 0.01871 D18 -3.11624 0.00002 0.00000 0.00065 0.00065 -3.11559 D19 0.12454 0.00020 0.00000 0.01176 0.01176 0.13630 D20 -1.97200 0.00036 0.00000 0.01214 0.01208 -1.95992 D21 2.20313 0.00034 0.00000 0.00780 0.00786 2.21099 D22 -1.45813 0.00019 0.00000 -0.02188 -0.02188 -1.48001 D23 1.69973 0.00013 0.00000 -0.01922 -0.01922 1.68051 D24 -0.12225 0.00004 0.00000 -0.00194 -0.00194 -0.12420 D25 3.03560 -0.00002 0.00000 0.00072 0.00072 3.03632 D26 3.00791 -0.00005 0.00000 -0.00347 -0.00347 3.00444 D27 -0.11742 -0.00011 0.00000 -0.00080 -0.00081 -0.11823 D28 1.50259 0.00048 0.00000 0.00388 0.00387 1.50646 D29 -1.61181 0.00045 0.00000 0.00399 0.00398 -1.60782 D30 -0.03458 -0.00009 0.00000 -0.00512 -0.00512 -0.03970 D31 3.13422 -0.00012 0.00000 -0.00501 -0.00501 3.12921 D32 3.11899 0.00001 0.00000 -0.00352 -0.00352 3.11548 D33 0.00460 -0.00002 0.00000 -0.00341 -0.00340 0.00120 D34 -0.00966 -0.00001 0.00000 0.00573 0.00573 -0.00393 D35 -3.12082 -0.00003 0.00000 0.00344 0.00344 -3.11738 D36 3.11493 0.00005 0.00000 0.00294 0.00294 3.11787 D37 0.00377 0.00003 0.00000 0.00065 0.00065 0.00442 D38 0.27108 0.00002 0.00000 -0.00253 -0.00253 0.26856 D39 2.40591 0.00006 0.00000 -0.00361 -0.00361 2.40230 D40 -1.86282 0.00005 0.00000 -0.00358 -0.00358 -1.86640 D41 -2.89926 0.00004 0.00000 -0.00037 -0.00037 -2.89964 D42 -0.76444 0.00008 0.00000 -0.00146 -0.00146 -0.76589 D43 1.25002 0.00007 0.00000 -0.00143 -0.00142 1.24859 D44 -0.39301 -0.00007 0.00000 -0.00388 -0.00388 -0.39690 D45 1.72321 -0.00002 0.00000 -0.00569 -0.00569 1.71752 D46 -2.53666 -0.00001 0.00000 -0.00512 -0.00512 -2.54177 D47 -2.53115 -0.00013 0.00000 -0.00372 -0.00372 -2.53487 D48 -0.41492 -0.00008 0.00000 -0.00553 -0.00553 -0.42046 D49 1.60839 -0.00007 0.00000 -0.00496 -0.00496 1.60343 D50 1.72414 -0.00009 0.00000 -0.00324 -0.00324 1.72090 D51 -2.44281 -0.00004 0.00000 -0.00505 -0.00505 -2.44787 D52 -0.41950 -0.00003 0.00000 -0.00448 -0.00448 -0.42398 D53 0.29497 0.00010 0.00000 0.00772 0.00772 0.30268 D54 -2.87236 0.00013 0.00000 0.00764 0.00764 -2.86472 D55 -1.83198 -0.00003 0.00000 0.00876 0.00876 -1.82322 D56 1.28387 0.00001 0.00000 0.00869 0.00869 1.29256 D57 2.43629 -0.00005 0.00000 0.00816 0.00816 2.44445 D58 -0.73104 -0.00001 0.00000 0.00808 0.00808 -0.72296 Item Value Threshold Converged? Maximum Force 0.001493 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.105739 0.001800 NO RMS Displacement 0.023190 0.001200 NO Predicted change in Energy=-7.267495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823494 -0.906092 6.489573 2 6 0 -0.569773 -1.361475 6.794269 3 6 0 -1.192970 -0.372775 7.466864 4 6 0 -0.231282 0.765592 7.611389 5 8 0 0.989110 0.391633 7.015423 6 1 0 -0.933949 -2.340482 6.481664 7 1 0 -2.202442 -0.325161 7.872930 8 8 0 -0.290308 1.878605 8.100421 9 8 0 1.780745 -1.397075 5.921454 10 6 0 -2.644429 1.599761 3.751059 11 6 0 -1.304973 1.278533 3.300820 12 6 0 -0.271971 2.079539 3.606036 13 6 0 -0.428075 3.320877 4.401637 14 6 0 -1.746125 3.438251 5.151843 15 6 0 -2.853346 2.621628 4.596672 16 1 0 -3.469145 0.984504 3.363250 17 1 0 -1.178531 0.371997 2.691186 18 1 0 0.748549 1.863707 3.253910 19 1 0 0.415061 3.391784 5.142424 20 1 0 -1.589058 3.124870 6.223779 21 1 0 -3.863703 2.888745 4.941154 22 1 0 -2.057232 4.517408 5.175702 23 1 0 -0.315560 4.193921 3.699849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497132 0.000000 3 C 2.303400 1.348439 0.000000 4 C 2.272784 2.303623 1.497201 0.000000 5 O 1.409977 2.356356 2.355758 1.408680 0.000000 6 H 2.268511 1.090322 2.215758 3.379011 3.383417 7 H 3.377490 2.214287 1.089123 2.267954 3.381585 8 O 3.404397 3.504604 2.506971 1.217141 2.241700 9 O 1.216616 2.507590 3.504350 3.403126 2.241189 10 C 5.079886 4.725911 4.450262 4.628311 5.031725 11 C 4.412608 4.440084 4.482777 4.471793 4.455074 12 C 4.292880 4.700435 4.665628 4.215563 4.007901 13 C 4.877824 5.260151 4.860427 4.107399 4.173819 14 C 5.221664 5.207565 4.493242 3.935381 4.498480 15 C 5.435718 5.090113 4.467808 4.405521 5.058429 16 H 5.636932 5.067728 4.884959 5.345874 5.793609 17 H 4.479884 4.495642 4.833425 5.025992 4.837156 18 H 4.259920 4.967284 5.149790 4.599299 4.046461 19 H 4.522539 5.127568 4.707514 3.662026 3.583094 20 H 4.705285 4.635913 3.733051 3.055358 3.839823 21 H 6.226412 5.687564 4.914218 4.983214 5.838490 22 H 6.280063 6.276429 5.469028 4.831438 5.448559 23 H 5.923693 6.364156 5.984560 5.201989 5.210815 6 7 8 9 10 6 H 0.000000 7 H 2.757937 0.000000 8 O 4.564574 2.926532 0.000000 9 O 2.928040 4.563227 4.446036 0.000000 10 C 5.089937 4.570612 4.953442 5.768345 0.000000 11 C 4.832463 4.927624 4.942246 4.852655 1.449153 12 C 5.314512 5.264569 4.498912 4.654207 2.424826 13 C 6.052554 5.337776 3.972422 5.426583 2.880576 14 C 5.985132 4.666456 3.639507 6.034194 2.479757 15 C 5.644450 4.454337 4.404260 6.275334 1.342728 16 H 5.216057 4.863844 5.774531 6.306954 1.099588 17 H 4.667450 5.327748 5.684947 4.724570 2.186228 18 H 5.560972 5.902105 4.956623 4.337501 3.439350 19 H 6.039227 5.303080 3.396616 5.040352 3.808900 20 H 5.510512 3.872810 2.600329 5.647562 3.090972 21 H 6.188816 4.656640 4.875500 7.154652 2.136454 22 H 7.070924 5.544962 4.317324 7.089945 3.299556 23 H 7.128767 6.434052 4.972561 6.370970 3.486534 11 12 13 14 15 11 C 0.000000 12 C 1.342335 0.000000 13 C 2.480306 1.482657 0.000000 14 C 2.878417 2.531552 1.521132 0.000000 15 C 2.424994 2.817573 2.531586 1.483585 0.000000 16 H 2.184946 3.388211 3.973034 3.491237 2.140260 17 H 1.099749 2.138808 3.490662 3.972268 3.390682 18 H 2.135787 1.100925 2.196603 3.507811 3.918048 19 H 3.288747 2.134125 1.124576 2.161706 3.401980 20 H 3.468913 3.111272 2.169447 1.127796 2.121121 21 H 3.439561 3.916363 3.504477 2.197836 1.100382 22 H 3.817249 3.405028 2.164490 1.123359 2.136131 23 H 3.104456 2.116911 1.125776 2.173900 3.117170 16 17 18 19 20 16 H 0.000000 17 H 2.464498 0.000000 18 H 4.309745 2.501099 0.000000 19 H 4.903826 4.203238 2.452084 0.000000 20 H 4.037142 4.497339 3.984352 2.292829 0.000000 21 H 2.504314 4.313528 5.017008 4.312932 2.622002 22 H 4.214249 4.912165 4.313678 2.716684 1.804665 23 H 4.512068 4.045889 2.600209 1.805064 3.022398 21 22 23 21 H 0.000000 22 H 2.443541 0.000000 23 H 3.979150 2.305690 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.439954 -0.772331 0.121932 2 6 0 -2.276552 -0.408722 -1.321153 3 6 0 -1.718534 0.817392 -1.380728 4 6 0 -1.486999 1.288572 0.021411 5 8 0 -1.955213 0.295800 0.904337 6 1 0 -2.580412 -1.085095 -2.120521 7 1 0 -1.455611 1.430119 -2.241905 8 8 0 -1.000282 2.287005 0.519075 9 8 0 -2.880755 -1.736849 0.718217 10 6 0 2.434789 -0.779266 -1.307081 11 6 0 1.861877 -1.656710 -0.306127 12 6 0 1.741352 -1.251662 0.967950 13 6 0 2.180373 0.087650 1.428143 14 6 0 2.432518 1.094992 0.316600 15 6 0 2.722449 0.498289 -1.010393 16 1 0 2.631105 -1.206588 -2.301038 17 1 0 1.552158 -2.661158 -0.629556 18 1 0 1.329471 -1.912289 1.746386 19 1 0 1.406209 0.508919 2.126623 20 1 0 1.526420 1.757547 0.207367 21 1 0 3.168355 1.177180 -1.752765 22 1 0 3.284067 1.763432 0.616584 23 1 0 3.120324 -0.048934 2.032466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1453670 0.5070030 0.4610253 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 433.6442310687 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.012075 -0.004348 -0.000267 Ang= -1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.951779646416E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9980 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 0.000117859 0.000083207 0.000077227 2 6 0.000265267 -0.000171018 -0.000383865 3 6 0.000608012 -0.000235065 0.000538519 4 6 -0.000093269 -0.000027948 0.000000355 5 8 0.000013886 0.000011487 -0.000079496 6 1 0.000143181 -0.000172458 0.000180045 7 1 -0.001053717 0.000428835 -0.000166255 8 8 -0.000025554 0.000006538 -0.000062658 9 8 -0.000031023 -0.000000773 -0.000014255 10 6 0.000067167 -0.000139955 0.000079556 11 6 -0.000633278 -0.000149122 -0.000887971 12 6 0.000500270 0.000003627 0.000296501 13 6 -0.000041877 0.000298386 0.000326775 14 6 0.000046021 -0.000281009 -0.000204254 15 6 0.000365726 0.000365803 0.000285104 16 1 -0.000218718 0.000103930 -0.000003232 17 1 0.000048011 -0.000035351 0.000019452 18 1 0.000081829 -0.000020345 0.000112312 19 1 -0.000008662 0.000120222 -0.000202457 20 1 -0.000035060 -0.000051070 0.000019804 21 1 0.000011385 -0.000138272 0.000157500 22 1 0.000046676 0.000002050 -0.000049942 23 1 -0.000174132 -0.000001699 -0.000038764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053717 RMS 0.000266141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001339853 RMS 0.000234869 Search for a saddle point. Step number 76 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11562 0.00061 0.00133 0.00598 0.01472 Eigenvalues --- 0.01554 0.02037 0.02317 0.02913 0.03347 Eigenvalues --- 0.03839 0.03966 0.04200 0.04661 0.04778 Eigenvalues --- 0.05298 0.05729 0.06534 0.07028 0.07964 Eigenvalues --- 0.07981 0.08675 0.09291 0.10343 0.11506 Eigenvalues --- 0.12092 0.12797 0.13908 0.14585 0.15611 Eigenvalues --- 0.17547 0.17927 0.21107 0.23209 0.24362 Eigenvalues --- 0.25207 0.29296 0.31478 0.31855 0.32307 Eigenvalues --- 0.32730 0.33061 0.35732 0.36147 0.36325 Eigenvalues --- 0.36550 0.37392 0.38211 0.39350 0.41051 Eigenvalues --- 0.41771 0.43619 0.45723 0.49143 0.56088 Eigenvalues --- 0.65354 0.74292 0.77914 0.84489 1.18516 Eigenvalues --- 1.20104 2.00838 8.69847 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 R7 1 -0.49003 -0.43046 -0.39594 0.16872 0.16155 A15 A14 D30 D31 D18 1 0.15964 -0.14094 -0.13792 -0.13391 0.12368 RFO step: Lambda0=2.187544434D-06 Lambda=-2.87636636D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02036228 RMS(Int)= 0.00012529 Iteration 2 RMS(Cart)= 0.00019613 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82917 0.00007 0.00000 0.00027 0.00027 2.82944 R2 2.66447 -0.00006 0.00000 -0.00043 -0.00044 2.66404 R3 2.29907 -0.00002 0.00000 0.00002 0.00002 2.29909 R4 2.54818 0.00054 0.00000 0.00056 0.00056 2.54875 R5 2.06041 0.00006 0.00000 -0.00004 -0.00004 2.06037 R6 2.82930 -0.00004 0.00000 -0.00010 -0.00010 2.82920 R7 2.05814 0.00085 0.00000 0.00068 0.00068 2.05883 R8 2.66202 0.00002 0.00000 -0.00003 -0.00003 2.66198 R9 2.30006 -0.00002 0.00000 0.00006 0.00006 2.30012 R10 8.63721 0.00011 0.00000 0.10906 0.10906 8.74627 R11 2.73850 0.00008 0.00000 -0.00090 -0.00090 2.73760 R12 2.53739 0.00019 0.00000 0.00002 0.00002 2.53741 R13 2.07792 0.00011 0.00000 0.00005 0.00005 2.07797 R14 2.53664 0.00064 0.00000 0.00073 0.00073 2.53738 R15 2.07822 0.00002 0.00000 -0.00013 -0.00013 2.07809 R16 2.80182 0.00021 0.00000 0.00069 0.00069 2.80250 R17 2.08045 0.00004 0.00000 0.00001 0.00001 2.08045 R18 2.87452 -0.00019 0.00000 -0.00054 -0.00054 2.87398 R19 2.12514 -0.00013 0.00000 -0.00045 -0.00045 2.12469 R20 2.12741 0.00001 0.00000 0.00011 0.00011 2.12752 R21 2.80357 -0.00024 0.00000 -0.00035 -0.00035 2.80322 R22 2.13123 0.00003 0.00000 0.00007 0.00007 2.13129 R23 2.12284 -0.00001 0.00000 0.00008 0.00008 2.12292 R24 2.07942 0.00001 0.00000 0.00005 0.00005 2.07947 A1 1.88953 0.00004 0.00000 0.00013 0.00013 1.88966 A2 2.35253 -0.00004 0.00000 -0.00039 -0.00039 2.35214 A3 2.04112 0.00000 0.00000 0.00026 0.00026 2.04138 A4 1.88451 -0.00005 0.00000 -0.00021 -0.00021 1.88430 A5 2.12422 -0.00007 0.00000 -0.00016 -0.00017 2.12405 A6 2.27445 0.00011 0.00000 0.00037 0.00037 2.27482 A7 1.88471 -0.00015 0.00000 -0.00008 -0.00009 1.88462 A8 2.27364 0.00060 0.00000 -0.00010 -0.00012 2.27352 A9 2.12483 -0.00045 0.00000 0.00023 0.00022 2.12505 A10 1.88998 0.00013 0.00000 0.00013 0.00013 1.89011 A11 2.35029 -0.00007 0.00000 0.00012 0.00011 2.35040 A12 2.04289 -0.00006 0.00000 -0.00024 -0.00024 2.04265 A13 1.87586 0.00003 0.00000 0.00012 0.00011 1.87598 A14 1.34058 0.00134 0.00000 -0.01528 -0.01528 1.32529 A15 1.66840 0.00067 0.00000 0.00779 0.00779 1.67619 A16 1.33627 -0.00055 0.00000 -0.00093 -0.00093 1.33534 A17 1.72636 -0.00007 0.00000 -0.00776 -0.00775 1.71861 A18 2.10386 0.00000 0.00000 0.00095 0.00094 2.10480 A19 2.04839 0.00001 0.00000 -0.00044 -0.00043 2.04796 A20 2.13086 -0.00001 0.00000 -0.00049 -0.00050 2.13036 A21 2.10411 -0.00016 0.00000 -0.00051 -0.00052 2.10359 A22 2.05017 0.00012 0.00000 0.00079 0.00079 2.05095 A23 2.12875 0.00004 0.00000 -0.00024 -0.00024 2.12851 A24 2.14193 -0.00006 0.00000 -0.00036 -0.00036 2.14157 A25 2.12192 0.00009 0.00000 0.00048 0.00048 2.12240 A26 2.01902 -0.00003 0.00000 -0.00011 -0.00011 2.01891 A27 2.00477 -0.00002 0.00000 -0.00021 -0.00021 2.00456 A28 1.90427 -0.00002 0.00000 -0.00028 -0.00028 1.90399 A29 1.87995 0.00005 0.00000 -0.00063 -0.00063 1.87931 A30 1.89642 0.00007 0.00000 0.00109 0.00109 1.89751 A31 1.91156 -0.00007 0.00000 -0.00106 -0.00106 1.91050 A32 1.86169 -0.00001 0.00000 0.00120 0.00120 1.86289 A33 2.00385 0.00015 0.00000 0.00020 0.00020 2.00406 A34 1.90355 0.00003 0.00000 -0.00022 -0.00021 1.90333 A35 1.90135 -0.00013 0.00000 0.00027 0.00027 1.90162 A36 1.88248 -0.00004 0.00000 0.00056 0.00056 1.88304 A37 1.90714 -0.00007 0.00000 -0.00038 -0.00038 1.90676 A38 1.86014 0.00004 0.00000 -0.00049 -0.00049 1.85965 A39 2.13939 0.00006 0.00000 -0.00044 -0.00044 2.13895 A40 2.12323 -0.00004 0.00000 -0.00030 -0.00030 2.12293 A41 2.02027 -0.00002 0.00000 0.00068 0.00068 2.02095 D1 0.00176 -0.00002 0.00000 -0.00128 -0.00128 0.00048 D2 3.13827 0.00008 0.00000 -0.00223 -0.00223 3.13604 D3 3.13881 -0.00002 0.00000 0.00008 0.00008 3.13889 D4 -0.00787 0.00009 0.00000 -0.00087 -0.00087 -0.00873 D5 -0.01301 0.00004 0.00000 0.00359 0.00359 -0.00942 D6 3.13220 0.00004 0.00000 0.00251 0.00251 3.13471 D7 0.00960 -0.00001 0.00000 -0.00145 -0.00145 0.00815 D8 -3.12547 -0.00003 0.00000 -0.01006 -0.01006 -3.13552 D9 -3.12632 -0.00012 0.00000 -0.00038 -0.00038 -3.12671 D10 0.02180 -0.00015 0.00000 -0.00899 -0.00899 0.01280 D11 -0.01796 0.00003 0.00000 0.00372 0.00372 -0.01424 D12 3.11451 -0.00006 0.00000 0.00396 0.00396 3.11847 D13 3.11777 0.00006 0.00000 0.01145 0.01145 3.12922 D14 -0.03294 -0.00003 0.00000 0.01169 0.01169 -0.02125 D15 -1.63972 -0.00060 0.00000 -0.00756 -0.00756 -1.64728 D16 1.50917 -0.00063 0.00000 -0.01719 -0.01719 1.49199 D17 0.01871 -0.00004 0.00000 -0.00445 -0.00445 0.01426 D18 -3.11559 0.00003 0.00000 -0.00464 -0.00464 -3.12024 D19 0.13630 0.00024 0.00000 -0.00276 -0.00275 0.13355 D20 -1.95992 0.00037 0.00000 -0.00204 -0.00204 -1.96196 D21 2.21099 0.00038 0.00000 -0.00293 -0.00295 2.20804 D22 -1.48001 0.00028 0.00000 -0.00245 -0.00245 -1.48246 D23 1.68051 0.00019 0.00000 -0.00449 -0.00449 1.67602 D24 -0.12420 0.00004 0.00000 0.00098 0.00098 -0.12322 D25 3.03632 -0.00005 0.00000 -0.00106 -0.00106 3.03526 D26 3.00444 -0.00001 0.00000 0.00223 0.00223 3.00667 D27 -0.11823 -0.00010 0.00000 0.00019 0.00019 -0.11804 D28 1.50646 0.00045 0.00000 0.00999 0.00999 1.51644 D29 -1.60782 0.00045 0.00000 0.01251 0.01251 -1.59531 D30 -0.03970 -0.00002 0.00000 0.00153 0.00152 -0.03817 D31 3.12921 -0.00003 0.00000 0.00405 0.00405 3.13326 D32 3.11548 0.00003 0.00000 0.00021 0.00021 3.11569 D33 0.00120 0.00002 0.00000 0.00274 0.00274 0.00393 D34 -0.00393 -0.00005 0.00000 -0.00379 -0.00379 -0.00772 D35 -3.11738 -0.00003 0.00000 -0.00429 -0.00429 -3.12167 D36 3.11787 0.00004 0.00000 -0.00165 -0.00165 3.11622 D37 0.00442 0.00006 0.00000 -0.00214 -0.00214 0.00228 D38 0.26856 0.00006 0.00000 0.00391 0.00391 0.27247 D39 2.40230 0.00012 0.00000 0.00496 0.00496 2.40726 D40 -1.86640 0.00013 0.00000 0.00589 0.00589 -1.86051 D41 -2.89964 0.00004 0.00000 0.00438 0.00438 -2.89525 D42 -0.76589 0.00010 0.00000 0.00544 0.00544 -0.76046 D43 1.24859 0.00011 0.00000 0.00636 0.00636 1.25496 D44 -0.39690 -0.00010 0.00000 -0.00152 -0.00152 -0.39841 D45 1.71752 -0.00002 0.00000 -0.00082 -0.00082 1.71671 D46 -2.54177 -0.00002 0.00000 -0.00137 -0.00137 -2.54314 D47 -2.53487 -0.00011 0.00000 -0.00183 -0.00183 -2.53671 D48 -0.42046 -0.00003 0.00000 -0.00113 -0.00113 -0.42159 D49 1.60343 -0.00003 0.00000 -0.00169 -0.00169 1.60175 D50 1.72090 -0.00010 0.00000 -0.00329 -0.00329 1.71761 D51 -2.44787 -0.00002 0.00000 -0.00259 -0.00259 -2.45046 D52 -0.42398 -0.00002 0.00000 -0.00315 -0.00314 -0.42712 D53 0.30268 0.00009 0.00000 -0.00104 -0.00104 0.30164 D54 -2.86472 0.00010 0.00000 -0.00344 -0.00344 -2.86817 D55 -1.82322 -0.00002 0.00000 -0.00132 -0.00132 -1.82454 D56 1.29256 -0.00001 0.00000 -0.00372 -0.00372 1.28884 D57 2.44445 -0.00002 0.00000 -0.00084 -0.00084 2.44361 D58 -0.72296 -0.00001 0.00000 -0.00324 -0.00324 -0.72620 Item Value Threshold Converged? Maximum Force 0.001340 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.084189 0.001800 NO RMS Displacement 0.020438 0.001200 NO Predicted change in Energy=-1.348524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809987 -0.911272 6.485641 2 6 0 -0.571409 -1.381847 6.820516 3 6 0 -1.193545 -0.396119 7.499030 4 6 0 -0.242509 0.753922 7.618978 5 8 0 0.969206 0.392286 6.998256 6 1 0 -0.929512 -2.366996 6.520514 7 1 0 -2.198626 -0.355067 7.917481 8 8 0 -0.303962 1.867926 8.105526 9 8 0 1.761751 -1.394513 5.901853 10 6 0 -2.635703 1.603359 3.746758 11 6 0 -1.297252 1.289428 3.289962 12 6 0 -0.266649 2.094922 3.593178 13 6 0 -0.426887 3.336007 4.389030 14 6 0 -1.741797 3.445006 5.145405 15 6 0 -2.846857 2.622538 4.595073 16 1 0 -3.458809 0.983771 3.362366 17 1 0 -1.168276 0.384204 2.679039 18 1 0 0.754346 1.883345 3.239840 19 1 0 0.419960 3.413076 5.124588 20 1 0 -1.577426 3.132346 6.216492 21 1 0 -3.857015 2.880843 4.946863 22 1 0 -2.059460 4.522240 5.171653 23 1 0 -0.325466 4.208891 3.685264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497277 0.000000 3 C 2.303580 1.348738 0.000000 4 C 2.272679 2.303741 1.497148 0.000000 5 O 1.409747 2.356402 2.355811 1.408662 0.000000 6 H 2.268526 1.090302 2.216205 3.379161 3.383342 7 H 3.378060 2.214824 1.089484 2.268338 3.382110 8 O 3.404240 3.504825 2.507009 1.217173 2.241544 9 O 1.216628 2.507536 3.504503 3.403138 2.241178 10 C 5.069283 4.756128 4.489686 4.630660 5.003429 11 C 4.415417 4.486354 4.535205 4.487720 4.437695 12 C 4.308444 4.753579 4.724415 4.243339 4.002607 13 C 4.895407 5.309535 4.918194 4.139290 4.174043 14 C 5.223504 5.241594 4.538102 3.950742 4.483491 15 C 5.425364 5.115209 4.503188 4.406627 5.031069 16 H 5.618600 5.088421 4.914011 5.340053 5.759936 17 H 4.481295 4.541698 4.882813 5.039517 4.819184 18 H 4.283480 5.023977 5.208737 4.631001 4.049088 19 H 4.550227 5.181724 4.769836 3.705664 3.596870 20 H 4.703513 4.664210 3.773902 3.066900 3.821573 21 H 6.207164 5.698799 4.934178 4.972791 5.804614 22 H 6.283577 6.308033 5.509695 4.846744 5.437446 23 H 5.945371 6.414565 6.041894 5.236200 5.217142 6 7 8 9 10 6 H 0.000000 7 H 2.758628 0.000000 8 O 4.564881 2.926912 0.000000 9 O 2.927689 4.563748 4.445993 0.000000 10 C 5.135029 4.628326 4.950341 5.741888 0.000000 11 C 4.892968 4.993073 4.950853 4.835599 1.448678 12 C 5.377490 5.332409 4.518208 4.649790 2.424383 13 C 6.109018 5.404911 3.997839 5.427393 2.879835 14 C 6.027445 4.725850 3.649229 6.022293 2.479303 15 C 5.681460 4.508297 4.399891 6.251692 1.342740 16 H 5.253464 4.912192 5.764752 6.273713 1.099614 17 H 4.731072 5.389752 5.691681 4.704830 2.186253 18 H 5.627042 5.967484 4.979474 4.341144 3.439155 19 H 6.097451 5.371792 3.434755 5.051481 3.809273 20 H 5.545718 3.929543 2.605555 5.633965 3.091495 21 H 6.211801 4.695311 4.860796 7.124690 2.136311 22 H 7.110399 5.598845 4.328368 7.081159 3.298825 23 H 7.186502 6.500008 5.001929 6.377138 3.482782 11 12 13 14 15 11 C 0.000000 12 C 1.342722 0.000000 13 C 2.480720 1.483020 0.000000 14 C 2.878682 2.531441 1.520846 0.000000 15 C 2.425237 2.817737 2.531353 1.483400 0.000000 16 H 2.184262 3.387893 3.972355 3.490707 2.140002 17 H 1.099678 2.138957 3.490970 3.972455 3.391012 18 H 2.136423 1.100929 2.196857 3.507235 3.918128 19 H 3.290068 2.134051 1.124337 2.162093 3.402562 20 H 3.469788 3.110653 2.169063 1.127831 2.121406 21 H 3.439523 3.916741 3.504872 2.198146 1.100408 22 H 3.817433 3.405528 2.164472 1.123402 2.135721 23 H 3.102240 2.116791 1.125832 2.172907 3.114752 16 17 18 19 20 16 H 0.000000 17 H 2.464338 0.000000 18 H 4.309864 2.501678 0.000000 19 H 4.904263 4.204434 2.450340 0.000000 20 H 4.037576 4.498140 3.982164 2.293603 0.000000 21 H 2.503614 4.313416 5.017329 4.313626 2.621400 22 H 4.213367 4.912298 4.314299 2.716612 1.804397 23 H 4.508159 4.043643 2.602415 1.805723 3.022163 21 22 23 21 H 0.000000 22 H 2.444569 0.000000 23 H 3.978339 2.305271 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.432617 -0.785338 0.122428 2 6 0 -2.319389 -0.379829 -1.314437 3 6 0 -1.772504 0.852322 -1.357033 4 6 0 -1.500529 1.286138 0.049838 5 8 0 -1.928828 0.263325 0.918598 6 1 0 -2.643622 -1.036363 -2.122272 7 1 0 -1.534791 1.488110 -2.209231 8 8 0 -1.008930 2.275756 0.560227 9 8 0 -2.846546 -1.770125 0.704702 10 6 0 2.422472 -0.747356 -1.335069 11 6 0 1.872818 -1.647566 -0.342008 12 6 0 1.769825 -1.266483 0.941375 13 6 0 2.210409 0.066522 1.419215 14 6 0 2.436183 1.096049 0.322825 15 6 0 2.706238 0.526695 -1.020076 16 1 0 2.603987 -1.154419 -2.340307 17 1 0 1.563815 -2.647782 -0.678721 18 1 0 1.372149 -1.942629 1.713855 19 1 0 1.447803 0.469062 2.140691 20 1 0 1.524203 1.754760 0.242862 21 1 0 3.131319 1.222907 -1.758650 22 1 0 3.288730 1.764563 0.619952 23 1 0 3.163394 -0.076778 2.001266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1412370 0.5054674 0.4593808 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 433.3211784867 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.009458 -0.004461 -0.002239 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.951959174686E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9979 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 0.000023842 -0.000064518 0.000022247 2 6 0.000172161 0.000177284 -0.000173640 3 6 0.000414093 -0.000338465 -0.000042990 4 6 -0.000142192 0.000097220 0.000005330 5 8 0.000118359 0.000004461 0.000120186 6 1 0.000124337 -0.000157457 0.000192794 7 1 -0.000685714 0.000279948 0.000051225 8 8 -0.000055479 -0.000043335 -0.000123792 9 8 -0.000020037 0.000004226 0.000000610 10 6 -0.000403867 -0.000198574 0.000041813 11 6 0.000160608 0.000186640 -0.000714760 12 6 0.000187244 -0.000074188 0.000291646 13 6 -0.000059146 0.000033106 -0.000086133 14 6 0.000007625 -0.000131058 0.000105351 15 6 0.000384908 0.000140572 0.000346722 16 1 -0.000259697 0.000095275 -0.000006717 17 1 0.000026716 -0.000064576 0.000016883 18 1 0.000008791 -0.000009923 0.000056345 19 1 0.000007864 0.000186697 -0.000130767 20 1 -0.000089509 -0.000106504 0.000019135 21 1 0.000051950 -0.000038509 0.000086534 22 1 0.000077226 0.000022354 -0.000070955 23 1 -0.000050083 -0.000000677 -0.000007067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714760 RMS 0.000190509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001260422 RMS 0.000213751 Search for a saddle point. Step number 77 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11438 0.00043 0.00124 0.00557 0.01476 Eigenvalues --- 0.01549 0.02030 0.02316 0.02911 0.03348 Eigenvalues --- 0.03834 0.03948 0.04203 0.04662 0.04776 Eigenvalues --- 0.05294 0.05725 0.06523 0.07016 0.07965 Eigenvalues --- 0.07980 0.08676 0.09292 0.10342 0.11499 Eigenvalues --- 0.12093 0.12790 0.13905 0.14584 0.15614 Eigenvalues --- 0.17543 0.17924 0.21099 0.23201 0.24363 Eigenvalues --- 0.25205 0.29296 0.31478 0.31854 0.32306 Eigenvalues --- 0.32730 0.33062 0.35731 0.36147 0.36324 Eigenvalues --- 0.36547 0.37391 0.38208 0.39346 0.41044 Eigenvalues --- 0.41768 0.43617 0.45722 0.49130 0.56055 Eigenvalues --- 0.65318 0.74289 0.77914 0.84479 1.18516 Eigenvalues --- 1.20104 2.00807 8.69749 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 R7 1 -0.48319 -0.42403 -0.39000 0.17240 0.16186 A15 D30 A14 D31 D14 1 0.15400 -0.14239 -0.13857 -0.13772 -0.13082 RFO step: Lambda0=1.537916010D-06 Lambda=-1.81162199D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02248786 RMS(Int)= 0.00013750 Iteration 2 RMS(Cart)= 0.00025297 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82944 0.00000 0.00000 -0.00010 -0.00010 2.82934 R2 2.66404 0.00002 0.00000 -0.00017 -0.00017 2.66386 R3 2.29909 -0.00002 0.00000 -0.00001 -0.00001 2.29908 R4 2.54875 0.00014 0.00000 -0.00020 -0.00020 2.54855 R5 2.06037 0.00005 0.00000 0.00005 0.00005 2.06042 R6 2.82920 -0.00003 0.00000 0.00006 0.00006 2.82926 R7 2.05883 0.00060 0.00000 0.00053 0.00053 2.05936 R8 2.66198 0.00004 0.00000 0.00015 0.00015 2.66213 R9 2.30012 -0.00009 0.00000 -0.00006 -0.00006 2.30006 R10 8.74627 0.00006 0.00000 0.11925 0.11925 8.86552 R11 2.73760 0.00044 0.00000 0.00090 0.00090 2.73851 R12 2.53741 0.00019 0.00000 0.00027 0.00028 2.53769 R13 2.07797 0.00014 0.00000 0.00003 0.00003 2.07800 R14 2.53738 0.00017 0.00000 -0.00031 -0.00031 2.53707 R15 2.07809 0.00005 0.00000 -0.00002 -0.00002 2.07807 R16 2.80250 0.00001 0.00000 -0.00019 -0.00019 2.80231 R17 2.08045 -0.00001 0.00000 -0.00012 -0.00012 2.08034 R18 2.87398 0.00000 0.00000 0.00027 0.00027 2.87425 R19 2.12469 -0.00007 0.00000 0.00017 0.00017 2.12486 R20 2.12752 0.00000 0.00000 0.00017 0.00017 2.12769 R21 2.80322 -0.00012 0.00000 0.00008 0.00008 2.80330 R22 2.13129 0.00003 0.00000 -0.00019 -0.00019 2.13111 R23 2.12292 0.00000 0.00000 0.00002 0.00002 2.12295 R24 2.07947 -0.00003 0.00000 -0.00007 -0.00007 2.07940 A1 1.88966 0.00001 0.00000 -0.00017 -0.00017 1.88949 A2 2.35214 -0.00001 0.00000 -0.00002 -0.00002 2.35212 A3 2.04138 0.00000 0.00000 0.00019 0.00019 2.04157 A4 1.88430 0.00003 0.00000 0.00021 0.00021 1.88451 A5 2.12405 -0.00007 0.00000 -0.00024 -0.00024 2.12381 A6 2.27482 0.00005 0.00000 0.00003 0.00003 2.27485 A7 1.88462 -0.00008 0.00000 -0.00003 -0.00003 1.88459 A8 2.27352 0.00056 0.00000 -0.00025 -0.00025 2.27327 A9 2.12505 -0.00048 0.00000 0.00027 0.00027 2.12532 A10 1.89011 0.00008 0.00000 -0.00019 -0.00019 1.88992 A11 2.35040 -0.00007 0.00000 0.00045 0.00045 2.35085 A12 2.04265 -0.00001 0.00000 -0.00026 -0.00026 2.04239 A13 1.87598 -0.00004 0.00000 0.00018 0.00018 1.87616 A14 1.32529 0.00126 0.00000 -0.01983 -0.01983 1.30546 A15 1.67619 0.00064 0.00000 0.00718 0.00718 1.68337 A16 1.33534 -0.00058 0.00000 0.00168 0.00169 1.33703 A17 1.71861 -0.00003 0.00000 -0.00876 -0.00877 1.70984 A18 2.10480 -0.00015 0.00000 -0.00047 -0.00048 2.10433 A19 2.04796 0.00009 0.00000 0.00095 0.00096 2.04891 A20 2.13036 0.00006 0.00000 -0.00048 -0.00048 2.12988 A21 2.10359 -0.00004 0.00000 0.00009 0.00009 2.10368 A22 2.05095 0.00003 0.00000 -0.00043 -0.00043 2.05052 A23 2.12851 0.00001 0.00000 0.00040 0.00040 2.12891 A24 2.14157 0.00001 0.00000 -0.00038 -0.00038 2.14119 A25 2.12240 0.00001 0.00000 0.00003 0.00003 2.12243 A26 2.01891 -0.00002 0.00000 0.00036 0.00036 2.01927 A27 2.00456 0.00001 0.00000 0.00002 0.00001 2.00457 A28 1.90399 0.00000 0.00000 0.00110 0.00110 1.90509 A29 1.87931 0.00004 0.00000 -0.00085 -0.00085 1.87846 A30 1.89751 0.00001 0.00000 0.00049 0.00049 1.89800 A31 1.91050 -0.00001 0.00000 -0.00069 -0.00069 1.90981 A32 1.86289 -0.00005 0.00000 -0.00009 -0.00009 1.86280 A33 2.00406 0.00007 0.00000 -0.00080 -0.00080 2.00325 A34 1.90333 0.00010 0.00000 0.00147 0.00147 1.90480 A35 1.90162 -0.00014 0.00000 -0.00108 -0.00108 1.90054 A36 1.88304 -0.00006 0.00000 -0.00034 -0.00034 1.88270 A37 1.90676 -0.00002 0.00000 0.00061 0.00061 1.90737 A38 1.85965 0.00005 0.00000 0.00024 0.00024 1.85989 A39 2.13895 0.00007 0.00000 0.00045 0.00045 2.13940 A40 2.12293 0.00000 0.00000 -0.00012 -0.00013 2.12280 A41 2.02095 -0.00007 0.00000 -0.00036 -0.00037 2.02058 D1 0.00048 -0.00002 0.00000 0.00090 0.00090 0.00138 D2 3.13604 0.00015 0.00000 0.00152 0.00152 3.13756 D3 3.13889 -0.00006 0.00000 0.00103 0.00103 3.13992 D4 -0.00873 0.00010 0.00000 0.00165 0.00165 -0.00709 D5 -0.00942 -0.00001 0.00000 -0.00060 -0.00060 -0.01002 D6 3.13471 0.00003 0.00000 -0.00070 -0.00070 3.13401 D7 0.00815 0.00004 0.00000 -0.00080 -0.00080 0.00735 D8 -3.13552 0.00013 0.00000 -0.00434 -0.00434 -3.13986 D9 -3.12671 -0.00015 0.00000 -0.00149 -0.00149 -3.12820 D10 0.01280 -0.00005 0.00000 -0.00503 -0.00503 0.00777 D11 -0.01424 -0.00004 0.00000 0.00045 0.00045 -0.01379 D12 3.11847 -0.00004 0.00000 0.00051 0.00051 3.11898 D13 3.12922 -0.00013 0.00000 0.00363 0.00363 3.13285 D14 -0.02125 -0.00012 0.00000 0.00369 0.00369 -0.01756 D15 -1.64728 -0.00067 0.00000 -0.01359 -0.01359 -1.66087 D16 1.49199 -0.00057 0.00000 -0.01756 -0.01756 1.47443 D17 0.01426 0.00003 0.00000 0.00013 0.00013 0.01439 D18 -3.12024 0.00003 0.00000 0.00007 0.00007 -3.12017 D19 0.13355 0.00017 0.00000 -0.00102 -0.00100 0.13255 D20 -1.96196 0.00046 0.00000 0.00104 0.00104 -1.96093 D21 2.20804 0.00041 0.00000 -0.00018 -0.00019 2.20785 D22 -1.48246 0.00031 0.00000 -0.00545 -0.00545 -1.48791 D23 1.67602 0.00023 0.00000 -0.00930 -0.00929 1.66673 D24 -0.12322 0.00001 0.00000 0.00069 0.00069 -0.12253 D25 3.03526 -0.00007 0.00000 -0.00315 -0.00315 3.03211 D26 3.00667 -0.00004 0.00000 0.00042 0.00042 3.00709 D27 -0.11804 -0.00011 0.00000 -0.00342 -0.00342 -0.12146 D28 1.51644 0.00042 0.00000 0.01106 0.01106 1.52751 D29 -1.59531 0.00038 0.00000 0.01275 0.01275 -1.58256 D30 -0.03817 -0.00004 0.00000 0.00142 0.00142 -0.03676 D31 3.13326 -0.00008 0.00000 0.00310 0.00310 3.13636 D32 3.11569 0.00001 0.00000 0.00169 0.00169 3.11738 D33 0.00393 -0.00003 0.00000 0.00338 0.00338 0.00731 D34 -0.00772 -0.00002 0.00000 -0.00456 -0.00456 -0.01229 D35 -3.12167 -0.00001 0.00000 -0.00498 -0.00498 -3.12665 D36 3.11622 0.00006 0.00000 -0.00055 -0.00055 3.11567 D37 0.00228 0.00007 0.00000 -0.00097 -0.00097 0.00131 D38 0.27247 0.00007 0.00000 0.00601 0.00601 0.27848 D39 2.40726 0.00009 0.00000 0.00752 0.00752 2.41478 D40 -1.86051 0.00005 0.00000 0.00753 0.00753 -1.85298 D41 -2.89525 0.00005 0.00000 0.00640 0.00640 -2.88885 D42 -0.76046 0.00008 0.00000 0.00791 0.00791 -0.75255 D43 1.25496 0.00004 0.00000 0.00792 0.00792 1.26288 D44 -0.39841 -0.00011 0.00000 -0.00356 -0.00356 -0.40197 D45 1.71671 -0.00007 0.00000 -0.00345 -0.00345 1.71326 D46 -2.54314 -0.00003 0.00000 -0.00296 -0.00296 -2.54610 D47 -2.53671 -0.00013 0.00000 -0.00539 -0.00539 -2.54210 D48 -0.42159 -0.00008 0.00000 -0.00528 -0.00528 -0.42686 D49 1.60175 -0.00005 0.00000 -0.00478 -0.00478 1.59697 D50 1.71761 -0.00007 0.00000 -0.00518 -0.00518 1.71243 D51 -2.45046 -0.00002 0.00000 -0.00507 -0.00507 -2.45553 D52 -0.42712 0.00001 0.00000 -0.00457 -0.00457 -0.43170 D53 0.30164 0.00009 0.00000 0.00009 0.00009 0.30173 D54 -2.86817 0.00013 0.00000 -0.00150 -0.00150 -2.86967 D55 -1.82454 -0.00004 0.00000 -0.00101 -0.00101 -1.82555 D56 1.28884 0.00000 0.00000 -0.00260 -0.00260 1.28624 D57 2.44361 -0.00006 0.00000 -0.00143 -0.00143 2.44218 D58 -0.72620 -0.00002 0.00000 -0.00302 -0.00302 -0.72922 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.090278 0.001800 NO RMS Displacement 0.022594 0.001200 NO Predicted change in Energy=-8.439182D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796274 -0.916553 6.482188 2 6 0 -0.571204 -1.405076 6.846914 3 6 0 -1.194882 -0.424188 7.530798 4 6 0 -0.258652 0.740286 7.625743 5 8 0 0.946172 0.392186 6.984046 6 1 0 -0.919926 -2.397732 6.560829 7 1 0 -2.193848 -0.394190 7.965255 8 8 0 -0.326612 1.856328 8.106642 9 8 0 1.743326 -1.389447 5.882492 10 6 0 -2.627322 1.607457 3.744467 11 6 0 -1.289082 1.300797 3.280654 12 6 0 -0.261164 2.110935 3.579869 13 6 0 -0.425178 3.352938 4.373326 14 6 0 -1.735697 3.454236 5.138625 15 6 0 -2.839024 2.625187 4.594614 16 1 0 -3.449781 0.984505 3.364106 17 1 0 -1.158336 0.394942 2.671063 18 1 0 0.759934 1.902453 3.225180 19 1 0 0.426603 3.440308 5.102139 20 1 0 -1.563931 3.142664 6.208765 21 1 0 -3.848238 2.876399 4.954045 22 1 0 -2.058667 4.529872 5.166137 23 1 0 -0.336678 4.223987 3.665411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497223 0.000000 3 C 2.303629 1.348634 0.000000 4 C 2.272818 2.303659 1.497178 0.000000 5 O 1.409655 2.356138 2.355741 1.408740 0.000000 6 H 2.268352 1.090329 2.216149 3.379125 3.383057 7 H 3.378340 2.214848 1.089765 2.268764 3.382438 8 O 3.404202 3.504782 2.507238 1.217141 2.241409 9 O 1.216623 2.507469 3.504526 3.403322 2.241225 10 C 5.058335 4.788336 4.529434 4.628919 4.974095 11 C 4.417598 4.533796 4.587828 4.500639 4.420073 12 C 4.325195 4.809578 4.786284 4.271741 4.000022 13 C 4.916075 5.364575 4.982846 4.175152 4.178817 14 C 5.226837 5.280834 4.588806 3.966477 4.469245 15 C 5.415002 5.143820 4.541262 4.404420 5.002338 16 H 5.600485 5.111385 4.942702 5.329587 5.725313 17 H 4.479419 4.585032 4.928421 5.047529 4.799040 18 H 4.307692 5.082188 5.270000 4.664022 4.055202 19 H 4.585131 5.245722 4.843751 3.758758 3.619748 20 H 4.703464 4.698370 3.821832 3.079448 3.803526 21 H 6.188150 5.714275 4.957199 4.958435 5.768760 22 H 6.288578 6.345168 5.557018 4.863196 5.427181 23 H 5.970173 6.470187 6.106002 5.275082 5.228933 6 7 8 9 10 6 H 0.000000 7 H 2.758527 0.000000 8 O 4.564930 2.927694 0.000000 9 O 2.927404 4.563965 4.445958 0.000000 10 C 5.185425 4.691433 4.937993 5.714468 0.000000 11 C 4.957312 5.063306 4.952284 4.816894 1.449155 12 C 5.445013 5.407636 4.534399 4.644644 2.424725 13 C 6.172532 5.483714 4.023333 5.428647 2.879516 14 C 6.077308 4.796886 3.653485 6.009841 2.479771 15 C 5.725265 4.571007 4.386080 6.226865 1.342886 16 H 5.297049 4.964749 5.745076 6.240695 1.099628 17 H 4.794387 5.451924 5.689721 4.681555 2.186391 18 H 5.695619 6.038850 5.001138 4.343382 3.439504 19 H 6.166330 5.455966 3.478989 5.066482 3.811703 20 H 5.588800 3.998924 2.605294 5.620003 3.091995 21 H 6.242854 4.743536 4.835417 7.094014 2.136336 22 H 7.157764 5.665661 4.335253 7.071538 3.299246 23 H 7.250572 6.577636 5.032936 6.383769 3.478438 11 12 13 14 15 11 C 0.000000 12 C 1.342560 0.000000 13 C 2.480231 1.482918 0.000000 14 C 2.879030 2.531486 1.520987 0.000000 15 C 2.425453 2.817716 2.530858 1.483442 0.000000 16 H 2.185321 3.388610 3.971930 3.490927 2.139863 17 H 1.099668 2.139037 3.490696 3.972591 3.390981 18 H 2.136242 1.100868 2.196961 3.506775 3.917932 19 H 3.292247 2.134844 1.124426 2.162652 3.403869 20 H 3.470137 3.110106 2.170209 1.127732 2.121115 21 H 3.439773 3.916810 3.504521 2.197908 1.100369 22 H 3.817621 3.405660 2.163795 1.123414 2.136216 23 H 3.098411 2.116131 1.125923 2.172585 3.111481 16 17 18 19 20 16 H 0.000000 17 H 2.465485 0.000000 18 H 4.310873 2.501878 0.000000 19 H 4.906942 4.206710 2.449303 0.000000 20 H 4.038089 4.497757 3.979981 2.296832 0.000000 21 H 2.503185 4.313376 5.017250 4.314417 2.619786 22 H 4.213328 4.912599 4.314529 2.714372 1.804489 23 H 4.502937 4.040475 2.604973 1.805807 3.023914 21 22 23 21 H 0.000000 22 H 2.445714 0.000000 23 H 3.975881 2.304559 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.426002 -0.797784 0.123327 2 6 0 -2.367274 -0.348386 -1.303652 3 6 0 -1.830929 0.888757 -1.328629 4 6 0 -1.512569 1.282957 0.080198 5 8 0 -1.902351 0.231037 0.932304 6 1 0 -2.716331 -0.982902 -2.118739 7 1 0 -1.625241 1.550154 -2.169958 8 8 0 -1.010707 2.260904 0.602870 9 8 0 -2.811084 -1.803285 0.689763 10 6 0 2.407013 -0.709414 -1.366948 11 6 0 1.881540 -1.635941 -0.384362 12 6 0 1.799312 -1.284651 0.908814 13 6 0 2.244713 0.038394 1.409030 14 6 0 2.441386 1.095444 0.333220 15 6 0 2.688338 0.559076 -1.027634 16 1 0 2.572926 -1.091443 -2.384645 17 1 0 1.569967 -2.629134 -0.738987 18 1 0 1.416092 -1.979234 1.672101 19 1 0 1.498194 0.419912 2.158353 20 1 0 1.524284 1.750027 0.286041 21 1 0 3.092426 1.275779 -1.758292 22 1 0 3.295651 1.761944 0.629984 23 1 0 3.212003 -0.115067 1.964459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1380775 0.5037735 0.4576207 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 432.9963248039 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.010734 -0.004939 -0.002063 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.952068090873E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9979 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 0.000056075 -0.000047312 0.000103701 2 6 0.000173081 -0.000018508 -0.000222131 3 6 0.000110080 -0.000115310 -0.000125462 4 6 -0.000085584 0.000040866 -0.000058644 5 8 0.000148452 0.000054745 0.000138083 6 1 0.000104043 -0.000131195 0.000160548 7 1 -0.000445318 0.000234872 0.000127207 8 8 -0.000092053 -0.000022494 -0.000100758 9 8 -0.000010148 -0.000000402 0.000000234 10 6 -0.000079391 0.000095278 -0.000033454 11 6 -0.000393353 -0.000065353 -0.000463013 12 6 0.000266169 -0.000045285 0.000349750 13 6 -0.000046499 0.000200589 0.000059074 14 6 0.000107214 -0.000206844 -0.000078582 15 6 0.000390693 -0.000012204 0.000316549 16 1 -0.000149878 0.000039647 0.000012177 17 1 0.000035507 -0.000023092 -0.000026055 18 1 0.000028108 0.000028104 -0.000009574 19 1 -0.000111484 0.000105554 -0.000188593 20 1 0.000017852 -0.000124523 0.000024280 21 1 0.000006156 0.000004260 0.000029481 22 1 -0.000006915 -0.000010562 -0.000035913 23 1 -0.000022804 0.000019170 0.000021096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463013 RMS 0.000151715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001210174 RMS 0.000208541 Search for a saddle point. Step number 78 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11432 0.00040 0.00128 0.00529 0.01470 Eigenvalues --- 0.01544 0.02031 0.02316 0.02909 0.03342 Eigenvalues --- 0.03830 0.03944 0.04202 0.04662 0.04775 Eigenvalues --- 0.05293 0.05723 0.06523 0.07015 0.07966 Eigenvalues --- 0.07980 0.08676 0.09291 0.10341 0.11497 Eigenvalues --- 0.12094 0.12790 0.13906 0.14583 0.15616 Eigenvalues --- 0.17541 0.17922 0.21086 0.23189 0.24368 Eigenvalues --- 0.25206 0.29296 0.31478 0.31852 0.32305 Eigenvalues --- 0.32729 0.33062 0.35730 0.36147 0.36322 Eigenvalues --- 0.36543 0.37391 0.38206 0.39339 0.41038 Eigenvalues --- 0.41766 0.43615 0.45716 0.49121 0.56040 Eigenvalues --- 0.65281 0.74281 0.77911 0.84469 1.18516 Eigenvalues --- 1.20104 2.00795 8.69632 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 R7 1 -0.48728 -0.42728 -0.39338 0.17643 0.16168 A15 D30 A14 D31 D14 1 0.16070 -0.14017 -0.13634 -0.13535 -0.12820 RFO step: Lambda0=2.482103833D-06 Lambda=-9.92695349D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01349880 RMS(Int)= 0.00004494 Iteration 2 RMS(Cart)= 0.00009287 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82934 0.00006 0.00000 0.00009 0.00009 2.82943 R2 2.66386 0.00005 0.00000 -0.00023 -0.00023 2.66363 R3 2.29908 -0.00001 0.00000 0.00000 0.00000 2.29909 R4 2.54855 0.00026 0.00000 0.00017 0.00017 2.54872 R5 2.06042 0.00004 0.00000 -0.00001 -0.00001 2.06042 R6 2.82926 -0.00003 0.00000 0.00002 0.00002 2.82928 R7 2.05936 0.00042 0.00000 0.00170 0.00170 2.06106 R8 2.66213 0.00002 0.00000 0.00011 0.00011 2.66224 R9 2.30006 -0.00006 0.00000 0.00000 0.00000 2.30006 R10 8.86552 0.00002 0.00000 0.06076 0.06076 8.92628 R11 2.73851 0.00001 0.00000 -0.00012 -0.00012 2.73838 R12 2.53769 0.00000 0.00000 0.00019 0.00019 2.53787 R13 2.07800 0.00009 0.00000 0.00013 0.00013 2.07813 R14 2.53707 0.00033 0.00000 0.00027 0.00027 2.53734 R15 2.07807 0.00004 0.00000 0.00002 0.00002 2.07809 R16 2.80231 0.00004 0.00000 0.00012 0.00012 2.80243 R17 2.08034 0.00002 0.00000 -0.00002 -0.00002 2.08032 R18 2.87425 -0.00015 0.00000 -0.00012 -0.00012 2.87413 R19 2.12486 -0.00020 0.00000 -0.00027 -0.00027 2.12459 R20 2.12769 0.00000 0.00000 0.00009 0.00009 2.12777 R21 2.80330 -0.00015 0.00000 -0.00027 -0.00027 2.80303 R22 2.13111 0.00006 0.00000 0.00003 0.00003 2.13114 R23 2.12295 -0.00001 0.00000 0.00011 0.00011 2.12306 R24 2.07940 0.00000 0.00000 0.00005 0.00005 2.07944 A1 1.88949 0.00005 0.00000 0.00005 0.00005 1.88954 A2 2.35212 -0.00003 0.00000 -0.00021 -0.00021 2.35191 A3 2.04157 -0.00002 0.00000 0.00016 0.00016 2.04173 A4 1.88451 -0.00004 0.00000 0.00003 0.00003 1.88454 A5 2.12381 -0.00003 0.00000 -0.00019 -0.00019 2.12362 A6 2.27485 0.00006 0.00000 0.00017 0.00017 2.27502 A7 1.88459 -0.00008 0.00000 -0.00017 -0.00017 1.88442 A8 2.27327 0.00057 0.00000 0.00084 0.00084 2.27410 A9 2.12532 -0.00049 0.00000 -0.00066 -0.00066 2.12466 A10 1.88992 0.00013 0.00000 0.00010 0.00010 1.89002 A11 2.35085 -0.00013 0.00000 0.00004 0.00005 2.35089 A12 2.04239 0.00001 0.00000 -0.00015 -0.00015 2.04224 A13 1.87616 -0.00006 0.00000 -0.00005 -0.00005 1.87611 A14 1.30546 0.00121 0.00000 -0.01442 -0.01442 1.29104 A15 1.68337 0.00061 0.00000 0.00830 0.00830 1.69167 A16 1.33703 -0.00063 0.00000 -0.00268 -0.00268 1.33435 A17 1.70984 0.00001 0.00000 -0.00634 -0.00634 1.70350 A18 2.10433 -0.00005 0.00000 0.00013 0.00013 2.10446 A19 2.04891 -0.00003 0.00000 -0.00019 -0.00018 2.04874 A20 2.12988 0.00008 0.00000 0.00007 0.00006 2.12994 A21 2.10368 -0.00006 0.00000 -0.00001 -0.00001 2.10367 A22 2.05052 0.00006 0.00000 0.00036 0.00036 2.05088 A23 2.12891 0.00000 0.00000 -0.00032 -0.00032 2.12859 A24 2.14119 -0.00001 0.00000 -0.00027 -0.00027 2.14092 A25 2.12243 0.00003 0.00000 0.00018 0.00018 2.12261 A26 2.01927 -0.00002 0.00000 0.00007 0.00007 2.01934 A27 2.00457 -0.00009 0.00000 -0.00011 -0.00011 2.00446 A28 1.90509 0.00001 0.00000 0.00021 0.00021 1.90530 A29 1.87846 0.00009 0.00000 -0.00026 -0.00026 1.87821 A30 1.89800 0.00004 0.00000 0.00066 0.00066 1.89866 A31 1.90981 0.00001 0.00000 -0.00072 -0.00072 1.90909 A32 1.86280 -0.00005 0.00000 0.00023 0.00023 1.86303 A33 2.00325 0.00013 0.00000 0.00033 0.00033 2.00358 A34 1.90480 0.00001 0.00000 0.00024 0.00024 1.90504 A35 1.90054 -0.00009 0.00000 -0.00034 -0.00034 1.90020 A36 1.88270 -0.00002 0.00000 0.00053 0.00054 1.88324 A37 1.90737 -0.00009 0.00000 -0.00074 -0.00074 1.90663 A38 1.85989 0.00006 0.00000 -0.00004 -0.00004 1.85985 A39 2.13940 0.00003 0.00000 0.00006 0.00006 2.13946 A40 2.12280 0.00000 0.00000 -0.00002 -0.00002 2.12278 A41 2.02058 -0.00004 0.00000 -0.00005 -0.00005 2.02053 D1 0.00138 -0.00005 0.00000 0.00144 0.00144 0.00282 D2 3.13756 0.00014 0.00000 0.00259 0.00259 3.14016 D3 3.13992 -0.00008 0.00000 0.00175 0.00175 -3.14152 D4 -0.00709 0.00011 0.00000 0.00290 0.00290 -0.00419 D5 -0.01002 0.00001 0.00000 -0.00241 -0.00241 -0.01243 D6 3.13401 0.00003 0.00000 -0.00265 -0.00265 3.13136 D7 0.00735 0.00007 0.00000 0.00009 0.00009 0.00744 D8 -3.13986 0.00021 0.00000 0.00071 0.00071 -3.13916 D9 -3.12820 -0.00014 0.00000 -0.00120 -0.00120 -3.12940 D10 0.00777 0.00001 0.00000 -0.00058 -0.00058 0.00719 D11 -0.01379 -0.00007 0.00000 -0.00159 -0.00159 -0.01538 D12 3.11898 -0.00002 0.00000 -0.00260 -0.00260 3.11638 D13 3.13285 -0.00020 0.00000 -0.00215 -0.00215 3.13070 D14 -0.01756 -0.00016 0.00000 -0.00316 -0.00316 -0.02072 D15 -1.66087 -0.00070 0.00000 -0.00791 -0.00791 -1.66878 D16 1.47443 -0.00054 0.00000 -0.00722 -0.00722 1.46721 D17 0.01439 0.00004 0.00000 0.00246 0.00246 0.01685 D18 -3.12017 0.00000 0.00000 0.00327 0.00327 -3.11690 D19 0.13255 0.00027 0.00000 -0.00296 -0.00295 0.12960 D20 -1.96093 0.00044 0.00000 -0.00137 -0.00136 -1.96229 D21 2.20785 0.00037 0.00000 -0.00261 -0.00263 2.20522 D22 -1.48791 0.00032 0.00000 -0.00104 -0.00104 -1.48894 D23 1.66673 0.00029 0.00000 -0.00400 -0.00400 1.66273 D24 -0.12253 -0.00006 0.00000 0.00066 0.00066 -0.12187 D25 3.03211 -0.00009 0.00000 -0.00230 -0.00231 3.02980 D26 3.00709 -0.00002 0.00000 0.00168 0.00168 3.00877 D27 -0.12146 -0.00005 0.00000 -0.00128 -0.00128 -0.12274 D28 1.52751 0.00038 0.00000 0.01139 0.01139 1.53890 D29 -1.58256 0.00034 0.00000 0.01177 0.01177 -1.57079 D30 -0.03676 0.00002 0.00000 0.00316 0.00316 -0.03360 D31 3.13636 -0.00002 0.00000 0.00354 0.00354 3.13990 D32 3.11738 -0.00002 0.00000 0.00209 0.00209 3.11947 D33 0.00731 -0.00006 0.00000 0.00247 0.00247 0.00978 D34 -0.01229 0.00001 0.00000 -0.00406 -0.00406 -0.01634 D35 -3.12665 0.00004 0.00000 -0.00334 -0.00334 -3.12999 D36 3.11567 0.00005 0.00000 -0.00095 -0.00095 3.11472 D37 0.00131 0.00008 0.00000 -0.00023 -0.00023 0.00107 D38 0.27848 0.00006 0.00000 0.00349 0.00349 0.28197 D39 2.41478 0.00005 0.00000 0.00443 0.00443 2.41922 D40 -1.85298 0.00004 0.00000 0.00468 0.00468 -1.84830 D41 -2.88885 0.00004 0.00000 0.00281 0.00281 -2.88604 D42 -0.75255 0.00003 0.00000 0.00376 0.00376 -0.74879 D43 1.26288 0.00002 0.00000 0.00400 0.00400 1.26688 D44 -0.40197 -0.00013 0.00000 0.00010 0.00010 -0.40188 D45 1.71326 -0.00006 0.00000 0.00120 0.00120 1.71445 D46 -2.54610 -0.00003 0.00000 0.00110 0.00110 -2.54500 D47 -2.54210 -0.00011 0.00000 -0.00061 -0.00061 -2.54270 D48 -0.42686 -0.00004 0.00000 0.00049 0.00049 -0.42637 D49 1.59697 -0.00001 0.00000 0.00039 0.00039 1.59736 D50 1.71243 -0.00007 0.00000 -0.00085 -0.00085 1.71157 D51 -2.45553 0.00000 0.00000 0.00025 0.00025 -2.45528 D52 -0.43170 0.00003 0.00000 0.00014 0.00014 -0.43155 D53 0.30173 0.00011 0.00000 -0.00335 -0.00335 0.29838 D54 -2.86967 0.00014 0.00000 -0.00372 -0.00372 -2.87338 D55 -1.82555 0.00002 0.00000 -0.00428 -0.00428 -1.82983 D56 1.28624 0.00006 0.00000 -0.00464 -0.00464 1.28159 D57 2.44218 0.00001 0.00000 -0.00413 -0.00413 2.43804 D58 -0.72922 0.00004 0.00000 -0.00450 -0.00450 -0.73372 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.054124 0.001800 NO RMS Displacement 0.013536 0.001200 NO Predicted change in Energy=-3.743848D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785161 -0.917794 6.478682 2 6 0 -0.574628 -1.415421 6.859671 3 6 0 -1.198236 -0.437150 7.547533 4 6 0 -0.269657 0.734485 7.628734 5 8 0 0.931482 0.392684 6.976698 6 1 0 -0.918421 -2.411910 6.581059 7 1 0 -2.193080 -0.412684 7.993896 8 8 0 -0.341361 1.852245 8.105078 9 8 0 1.728465 -1.385063 5.868753 10 6 0 -2.619820 1.606813 3.745156 11 6 0 -1.282571 1.307165 3.274160 12 6 0 -0.256585 2.120918 3.570827 13 6 0 -0.423345 3.362574 4.364377 14 6 0 -1.730491 3.457075 5.136159 15 6 0 -2.832082 2.621753 4.598647 16 1 0 -3.441143 0.980259 3.368066 17 1 0 -1.149996 0.402114 2.663753 18 1 0 0.764326 1.916287 3.213400 19 1 0 0.431958 3.455748 5.088106 20 1 0 -1.551626 3.148344 6.205977 21 1 0 -3.840293 2.865480 4.966038 22 1 0 -2.059573 4.530923 5.163496 23 1 0 -0.344398 4.233447 3.655041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497268 0.000000 3 C 2.303763 1.348724 0.000000 4 C 2.272727 2.303597 1.497191 0.000000 5 O 1.409533 2.356121 2.355881 1.408799 0.000000 6 H 2.268271 1.090325 2.216314 3.379101 3.382960 7 H 3.379486 2.216153 1.090666 2.269117 3.383222 8 O 3.404017 3.504724 2.507273 1.217141 2.241358 9 O 1.216625 2.507405 3.504628 3.403309 2.241229 10 C 5.043778 4.797594 4.544970 4.622380 4.952647 11 C 4.415305 4.557362 4.616434 4.507357 4.409886 12 C 4.332970 4.839766 4.821266 4.288236 3.999782 13 C 4.924665 5.392460 5.017055 4.193626 4.180912 14 C 5.222103 5.296011 4.611183 3.969819 4.456925 15 C 5.398830 5.148505 4.552172 4.394226 4.978784 16 H 5.580339 5.113463 4.950518 5.317144 5.699765 17 H 4.476681 4.608710 4.955603 5.053365 4.788960 18 H 4.323716 5.117458 5.308016 4.686251 4.063462 19 H 4.602860 5.280146 4.884769 3.788446 3.632997 20 H 4.697704 4.712726 3.844531 3.081298 3.788601 21 H 6.164096 5.707585 4.954992 4.937664 5.738232 22 H 6.285757 6.359330 5.577390 4.867662 5.418407 23 H 5.981984 6.498643 6.139625 5.295144 5.235717 6 7 8 9 10 6 H 0.000000 7 H 2.760031 0.000000 8 O 4.564937 2.927649 0.000000 9 O 2.927080 4.565114 4.445840 0.000000 10 C 5.204540 4.723586 4.925498 5.689338 0.000000 11 C 4.989961 5.105175 4.951844 4.800661 1.449090 12 C 5.481428 5.452768 4.542995 4.638188 2.424783 13 C 6.205115 5.527924 4.034930 5.425265 2.879346 14 C 6.098540 4.832772 3.649609 5.995613 2.479771 15 C 5.738451 4.598244 4.369312 6.202123 1.342984 16 H 5.309828 4.989615 5.727853 6.210719 1.099699 17 H 4.828835 5.492025 5.689006 4.663857 2.186576 18 H 5.736381 6.084694 5.015492 4.345041 3.439620 19 H 6.203374 5.504471 3.503050 5.071863 3.812535 20 H 5.608749 4.035968 2.598307 5.605756 3.094026 21 H 6.244716 4.756847 4.808612 7.063503 2.136434 22 H 7.177371 5.698090 4.333644 7.060136 3.297876 23 H 7.283670 6.620408 5.047074 6.384742 3.476330 11 12 13 14 15 11 C 0.000000 12 C 1.342704 0.000000 13 C 2.480232 1.482984 0.000000 14 C 2.879199 2.531398 1.520923 0.000000 15 C 2.425571 2.817877 2.530950 1.483302 0.000000 16 H 2.185204 3.388749 3.971796 3.491003 2.140044 17 H 1.099677 2.138985 3.490626 3.972727 3.391170 18 H 2.136472 1.100858 2.197057 3.506443 3.918002 19 H 3.293391 2.134947 1.124282 2.162983 3.404273 20 H 3.472447 3.110748 2.170347 1.127749 2.121408 21 H 3.439875 3.917135 3.504943 2.197769 1.100395 22 H 3.816536 3.405215 2.163533 1.123473 2.135592 23 H 3.096508 2.116029 1.125970 2.172030 3.110710 16 17 18 19 20 16 H 0.000000 17 H 2.465698 0.000000 18 H 4.311153 2.501892 0.000000 19 H 4.907901 4.207702 2.448455 0.000000 20 H 4.040372 4.500049 3.979588 2.297551 0.000000 21 H 2.503376 4.313513 5.017492 4.314562 2.618292 22 H 4.211831 4.911529 4.314349 2.714666 1.804522 23 H 4.500601 4.038657 2.606443 1.805885 3.023594 21 22 23 21 H 0.000000 22 H 2.446150 0.000000 23 H 3.976345 2.303422 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418740 -0.805927 0.123912 2 6 0 -2.391143 -0.331815 -1.296041 3 6 0 -1.862523 0.908914 -1.310405 4 6 0 -1.518296 1.280659 0.098457 5 8 0 -1.886787 0.212704 0.940123 6 1 0 -2.753783 -0.954151 -2.114576 7 1 0 -1.677575 1.587240 -2.144204 8 8 0 -1.009673 2.251524 0.627756 9 8 0 -2.785306 -1.823998 0.680092 10 6 0 2.392470 -0.686760 -1.385311 11 6 0 1.886384 -1.629327 -0.407913 12 6 0 1.817765 -1.294645 0.890598 13 6 0 2.264237 0.023817 1.402029 14 6 0 2.440001 1.095987 0.337715 15 6 0 2.669274 0.579483 -1.033723 16 1 0 2.546863 -1.054670 -2.410076 17 1 0 1.575075 -2.619541 -0.771030 18 1 0 1.446517 -2.000312 1.649609 19 1 0 1.527778 0.391271 2.167938 20 1 0 1.519831 1.747535 0.313424 21 1 0 3.055665 1.309028 -1.761276 22 1 0 3.296214 1.761831 0.630534 23 1 0 3.240974 -0.132384 1.939982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358640 0.5039440 0.4574497 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 432.9212746181 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006121 -0.003073 -0.001462 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.952112266419E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9979 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 0.000029112 -0.000102831 0.000102076 2 6 0.000077677 0.000049935 -0.000080117 3 6 -0.000280422 -0.000129428 0.000058884 4 6 -0.000080554 0.000074971 -0.000107507 5 8 0.000090405 0.000118567 0.000115282 6 1 0.000073965 -0.000108164 0.000127693 7 1 0.000126950 0.000157915 -0.000175292 8 8 -0.000078054 -0.000040582 -0.000045903 9 8 0.000011463 -0.000012477 0.000021543 10 6 -0.000174802 0.000149118 -0.000018127 11 6 -0.000146051 -0.000030067 -0.000290465 12 6 0.000106665 -0.000038747 0.000252027 13 6 -0.000100284 0.000131570 -0.000053653 14 6 0.000135209 -0.000097821 0.000050976 15 6 0.000381690 -0.000210877 0.000197848 16 1 -0.000124603 0.000060560 0.000061898 17 1 -0.000004025 0.000001037 -0.000043115 18 1 0.000003812 0.000027130 -0.000029822 19 1 -0.000105246 0.000104821 -0.000132510 20 1 0.000004732 -0.000158250 0.000004594 21 1 0.000013706 0.000038125 -0.000031289 22 1 0.000004857 0.000002664 -0.000002228 23 1 0.000033800 0.000012831 0.000017208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381690 RMS 0.000116240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001232542 RMS 0.000197627 Search for a saddle point. Step number 79 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11248 0.00052 0.00141 0.00475 0.01445 Eigenvalues --- 0.01537 0.02032 0.02315 0.02909 0.03325 Eigenvalues --- 0.03825 0.03940 0.04202 0.04662 0.04772 Eigenvalues --- 0.05291 0.05720 0.06521 0.07016 0.07966 Eigenvalues --- 0.07976 0.08676 0.09290 0.10341 0.11493 Eigenvalues --- 0.12093 0.12778 0.13897 0.14577 0.15616 Eigenvalues --- 0.17487 0.17895 0.21079 0.23183 0.24366 Eigenvalues --- 0.25198 0.29295 0.31478 0.31845 0.32302 Eigenvalues --- 0.32728 0.33063 0.35730 0.36147 0.36322 Eigenvalues --- 0.36536 0.37389 0.38196 0.39327 0.41024 Eigenvalues --- 0.41755 0.43615 0.45710 0.49107 0.56009 Eigenvalues --- 0.65269 0.74275 0.77905 0.84451 1.18515 Eigenvalues --- 1.20104 2.00582 8.68979 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 R7 1 -0.46244 -0.40499 -0.37428 0.18192 0.15989 D14 D31 D30 A15 D38 1 -0.15315 -0.14930 -0.14927 0.14464 -0.14235 RFO step: Lambda0=3.438383470D-06 Lambda=-5.30552601D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00531622 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82943 0.00005 0.00000 -0.00009 -0.00009 2.82934 R2 2.66363 0.00011 0.00000 -0.00008 -0.00008 2.66355 R3 2.29909 0.00000 0.00000 -0.00001 -0.00001 2.29908 R4 2.54872 0.00007 0.00000 -0.00007 -0.00007 2.54865 R5 2.06042 0.00004 0.00000 0.00003 0.00003 2.06045 R6 2.82928 -0.00004 0.00000 0.00000 0.00000 2.82928 R7 2.06106 -0.00022 0.00000 0.00031 0.00031 2.06137 R8 2.66224 -0.00002 0.00000 0.00009 0.00009 2.66233 R9 2.30006 -0.00005 0.00000 -0.00003 -0.00003 2.30004 R10 8.92628 0.00001 0.00000 0.02605 0.02605 8.95233 R11 2.73838 0.00002 0.00000 0.00053 0.00053 2.73891 R12 2.53787 -0.00015 0.00000 0.00019 0.00019 2.53806 R13 2.07813 0.00004 0.00000 0.00002 0.00002 2.07815 R14 2.53734 0.00014 0.00000 -0.00010 -0.00010 2.53724 R15 2.07809 0.00002 0.00000 0.00004 0.00004 2.07813 R16 2.80243 0.00000 0.00000 -0.00012 -0.00012 2.80232 R17 2.08032 0.00001 0.00000 -0.00007 -0.00007 2.08025 R18 2.87413 -0.00011 0.00000 0.00006 0.00006 2.87419 R19 2.12459 -0.00016 0.00000 -0.00009 -0.00009 2.12450 R20 2.12777 0.00000 0.00000 0.00008 0.00008 2.12785 R21 2.80303 -0.00006 0.00000 0.00007 0.00007 2.80311 R22 2.13114 0.00005 0.00000 -0.00011 -0.00011 2.13103 R23 2.12306 0.00000 0.00000 -0.00003 -0.00003 2.12303 R24 2.07944 -0.00001 0.00000 -0.00006 -0.00006 2.07938 A1 1.88954 0.00004 0.00000 -0.00002 -0.00002 1.88952 A2 2.35191 -0.00002 0.00000 -0.00003 -0.00003 2.35188 A3 2.04173 -0.00002 0.00000 0.00004 0.00004 2.04178 A4 1.88454 -0.00004 0.00000 0.00011 0.00011 1.88465 A5 2.12362 0.00000 0.00000 -0.00014 -0.00014 2.12348 A6 2.27502 0.00005 0.00000 0.00003 0.00003 2.27505 A7 1.88442 0.00000 0.00000 -0.00010 -0.00010 1.88431 A8 2.27410 0.00044 0.00000 0.00055 0.00055 2.27465 A9 2.12466 -0.00044 0.00000 -0.00044 -0.00044 2.12421 A10 1.89002 0.00008 0.00000 0.00002 0.00002 1.89004 A11 2.35089 -0.00012 0.00000 0.00002 0.00002 2.35091 A12 2.04224 0.00003 0.00000 -0.00005 -0.00005 2.04219 A13 1.87611 -0.00008 0.00000 -0.00005 -0.00005 1.87605 A14 1.29104 0.00123 0.00000 -0.00103 -0.00103 1.29001 A15 1.69167 0.00060 0.00000 -0.00113 -0.00113 1.69054 A16 1.33435 -0.00064 0.00000 -0.00268 -0.00268 1.33167 A17 1.70350 0.00001 0.00000 0.00459 0.00458 1.70809 A18 2.10446 -0.00005 0.00000 -0.00043 -0.00044 2.10402 A19 2.04874 -0.00001 0.00000 0.00029 0.00029 2.04903 A20 2.12994 0.00006 0.00000 0.00013 0.00013 2.13007 A21 2.10367 -0.00004 0.00000 0.00011 0.00011 2.10378 A22 2.05088 0.00002 0.00000 -0.00019 -0.00019 2.05069 A23 2.12859 0.00002 0.00000 0.00009 0.00009 2.12868 A24 2.14092 0.00001 0.00000 -0.00047 -0.00047 2.14045 A25 2.12261 0.00000 0.00000 0.00008 0.00008 2.12270 A26 2.01934 -0.00002 0.00000 0.00037 0.00037 2.01971 A27 2.00446 -0.00008 0.00000 -0.00047 -0.00047 2.00399 A28 1.90530 0.00002 0.00000 0.00068 0.00068 1.90598 A29 1.87821 0.00007 0.00000 -0.00024 -0.00024 1.87797 A30 1.89866 0.00001 0.00000 0.00032 0.00033 1.89899 A31 1.90909 0.00004 0.00000 -0.00015 -0.00015 1.90894 A32 1.86303 -0.00006 0.00000 -0.00013 -0.00013 1.86291 A33 2.00358 0.00005 0.00000 -0.00076 -0.00077 2.00281 A34 1.90504 0.00005 0.00000 0.00069 0.00069 1.90574 A35 1.90020 -0.00008 0.00000 -0.00051 -0.00051 1.89969 A36 1.88324 -0.00003 0.00000 -0.00009 -0.00008 1.88315 A37 1.90663 -0.00004 0.00000 0.00051 0.00051 1.90714 A38 1.85985 0.00005 0.00000 0.00023 0.00023 1.86008 A39 2.13946 0.00006 0.00000 -0.00008 -0.00008 2.13939 A40 2.12278 -0.00002 0.00000 0.00003 0.00003 2.12282 A41 2.02053 -0.00004 0.00000 0.00002 0.00002 2.02055 D1 0.00282 -0.00006 0.00000 0.00158 0.00158 0.00440 D2 3.14016 0.00011 0.00000 0.00224 0.00224 -3.14079 D3 -3.14152 -0.00009 0.00000 0.00160 0.00160 -3.13992 D4 -0.00419 0.00009 0.00000 0.00227 0.00227 -0.00192 D5 -0.01243 0.00003 0.00000 -0.00234 -0.00234 -0.01477 D6 3.13136 0.00005 0.00000 -0.00236 -0.00236 3.12900 D7 0.00744 0.00007 0.00000 -0.00019 -0.00019 0.00725 D8 -3.13916 0.00022 0.00000 0.00085 0.00085 -3.13830 D9 -3.12940 -0.00013 0.00000 -0.00093 -0.00093 -3.13033 D10 0.00719 0.00003 0.00000 0.00011 0.00011 0.00730 D11 -0.01538 -0.00006 0.00000 -0.00126 -0.00126 -0.01664 D12 3.11638 0.00001 0.00000 -0.00171 -0.00171 3.11467 D13 3.13070 -0.00020 0.00000 -0.00220 -0.00220 3.12850 D14 -0.02072 -0.00013 0.00000 -0.00265 -0.00265 -0.02337 D15 -1.66878 -0.00069 0.00000 -0.00038 -0.00038 -1.66916 D16 1.46721 -0.00052 0.00000 0.00079 0.00079 1.46800 D17 0.01685 0.00002 0.00000 0.00223 0.00223 0.01908 D18 -3.11690 -0.00004 0.00000 0.00259 0.00259 -3.11431 D19 0.12960 0.00026 0.00000 -0.00434 -0.00434 0.12526 D20 -1.96229 0.00044 0.00000 -0.00413 -0.00413 -1.96642 D21 2.20522 0.00039 0.00000 -0.00332 -0.00331 2.20191 D22 -1.48894 0.00032 0.00000 0.00315 0.00315 -1.48579 D23 1.66273 0.00031 0.00000 0.00136 0.00136 1.66408 D24 -0.12187 -0.00008 0.00000 -0.00062 -0.00062 -0.12248 D25 3.02980 -0.00009 0.00000 -0.00241 -0.00241 3.02739 D26 3.00877 -0.00003 0.00000 -0.00157 -0.00157 3.00721 D27 -0.12274 -0.00004 0.00000 -0.00336 -0.00336 -0.12611 D28 1.53890 0.00035 0.00000 -0.00322 -0.00322 1.53568 D29 -1.57079 0.00031 0.00000 -0.00239 -0.00239 -1.57318 D30 -0.03360 0.00000 0.00000 -0.00040 -0.00040 -0.03399 D31 3.13990 -0.00004 0.00000 0.00043 0.00043 3.14034 D32 3.11947 -0.00005 0.00000 0.00060 0.00060 3.12007 D33 0.00978 -0.00008 0.00000 0.00143 0.00143 0.01121 D34 -0.01634 0.00005 0.00000 -0.00223 -0.00223 -0.01858 D35 -3.12999 0.00005 0.00000 -0.00148 -0.00148 -3.13147 D36 3.11472 0.00006 0.00000 -0.00036 -0.00036 3.11436 D37 0.00107 0.00006 0.00000 0.00039 0.00039 0.00147 D38 0.28197 0.00004 0.00000 0.00566 0.00566 0.28763 D39 2.41922 0.00001 0.00000 0.00628 0.00628 2.42549 D40 -1.84830 -0.00001 0.00000 0.00635 0.00635 -1.84195 D41 -2.88604 0.00004 0.00000 0.00495 0.00495 -2.88109 D42 -0.74879 0.00001 0.00000 0.00556 0.00556 -0.74323 D43 1.26688 -0.00001 0.00000 0.00564 0.00564 1.27252 D44 -0.40188 -0.00012 0.00000 -0.00613 -0.00613 -0.40801 D45 1.71445 -0.00009 0.00000 -0.00624 -0.00624 1.70821 D46 -2.54500 -0.00004 0.00000 -0.00586 -0.00586 -2.55087 D47 -2.54270 -0.00010 0.00000 -0.00693 -0.00693 -2.54963 D48 -0.42637 -0.00006 0.00000 -0.00705 -0.00705 -0.43342 D49 1.59736 -0.00001 0.00000 -0.00667 -0.00667 1.59069 D50 1.71157 -0.00005 0.00000 -0.00688 -0.00688 1.70469 D51 -2.45528 -0.00002 0.00000 -0.00699 -0.00699 -2.46227 D52 -0.43155 0.00003 0.00000 -0.00662 -0.00662 -0.43817 D53 0.29838 0.00013 0.00000 0.00382 0.00382 0.30219 D54 -2.87338 0.00016 0.00000 0.00303 0.00303 -2.87035 D55 -1.82983 0.00005 0.00000 0.00350 0.00350 -1.82634 D56 1.28159 0.00008 0.00000 0.00271 0.00271 1.28431 D57 2.43804 0.00002 0.00000 0.00300 0.00300 2.44104 D58 -0.73372 0.00006 0.00000 0.00222 0.00222 -0.73150 Item Value Threshold Converged? Maximum Force 0.001233 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.017781 0.001800 NO RMS Displacement 0.005317 0.001200 NO Predicted change in Energy=-9.346191D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784782 -0.923141 6.481218 2 6 0 -0.575148 -1.417965 6.865165 3 6 0 -1.195825 -0.438070 7.553292 4 6 0 -0.264899 0.731875 7.631948 5 8 0 0.935144 0.386704 6.979570 6 1 0 -0.920885 -2.414355 6.588541 7 1 0 -2.189598 -0.411219 8.002303 8 8 0 -0.334188 1.850657 8.106208 9 8 0 1.725576 -1.392178 5.868781 10 6 0 -2.620182 1.609505 3.739211 11 6 0 -1.281794 1.310752 3.270023 12 6 0 -0.256407 2.124058 3.569732 13 6 0 -0.425734 3.365706 4.362635 14 6 0 -1.732277 3.456196 5.135979 15 6 0 -2.833464 2.622795 4.594564 16 1 0 -3.441151 0.984566 3.358656 17 1 0 -1.147899 0.405707 2.659855 18 1 0 0.765376 1.919393 3.214938 19 1 0 0.430327 3.462909 5.084863 20 1 0 -1.553224 3.142419 6.204237 21 1 0 -3.842084 2.865905 4.961144 22 1 0 -2.061272 4.529921 5.168191 23 1 0 -0.351087 4.236154 3.652251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497223 0.000000 3 C 2.303789 1.348686 0.000000 4 C 2.272683 2.303480 1.497191 0.000000 5 O 1.409488 2.356034 2.355936 1.408845 0.000000 6 H 2.268157 1.090343 2.216312 3.379020 3.382850 7 H 3.379749 2.216544 1.090833 2.268984 3.383293 8 O 3.403916 3.504588 2.507270 1.217127 2.241356 9 O 1.216621 2.507344 3.504637 3.403285 2.241218 10 C 5.052394 4.808256 4.557255 4.633680 4.963418 11 C 4.424114 4.568401 4.627328 4.516145 4.419210 12 C 4.341227 4.848443 4.828639 4.294164 4.008141 13 C 4.934364 5.400785 5.024146 4.201350 4.192230 14 C 5.227222 5.299667 4.614812 3.975548 4.464946 15 C 5.405999 5.155905 4.561231 4.404407 4.989064 16 H 5.590013 5.126571 4.965919 5.330426 5.711428 17 H 4.483738 4.619356 4.965882 5.060413 4.795766 18 H 4.330007 5.124365 5.312745 4.688458 4.068220 19 H 4.616588 5.291822 4.894400 3.798622 3.647985 20 H 4.698061 4.710686 3.842862 3.083645 3.793031 21 H 6.170526 5.713992 4.963685 4.948083 5.748251 22 H 6.289670 6.361260 5.578408 4.870545 5.424560 23 H 5.992627 6.507079 6.146550 5.303338 5.248211 6 7 8 9 10 6 H 0.000000 7 H 2.760599 0.000000 8 O 4.564849 2.927357 0.000000 9 O 2.926884 4.565389 4.445749 0.000000 10 C 5.215145 4.737370 4.935037 5.694803 0.000000 11 C 5.001923 5.117007 4.957635 4.806625 1.449370 12 C 5.491077 5.460086 4.545373 4.645191 2.425061 13 C 6.213608 5.533855 4.039566 5.434526 2.878975 14 C 6.101775 4.835478 3.654404 6.000039 2.479839 15 C 5.745152 4.607872 4.378838 6.207131 1.343083 16 H 5.323209 5.007799 5.739563 6.216486 1.099709 17 H 4.841369 5.504022 5.693221 4.667596 2.186723 18 H 5.745088 6.089538 5.013810 4.351019 3.439898 19 H 6.215227 5.512198 3.508898 5.085673 3.814642 20 H 5.605825 4.033157 2.602344 5.605857 3.092665 21 H 6.250037 4.766435 4.819491 7.067808 2.136517 22 H 7.179195 5.697676 4.335115 7.064156 3.298968 23 H 7.292169 6.625794 5.052586 6.395597 3.472123 11 12 13 14 15 11 C 0.000000 12 C 1.342651 0.000000 13 C 2.479813 1.482921 0.000000 14 C 2.878829 2.530990 1.520954 0.000000 15 C 2.425602 2.817843 2.530389 1.483341 0.000000 16 H 2.185652 3.389039 3.971213 3.491143 2.140221 17 H 1.099699 2.139010 3.490354 3.972174 3.391121 18 H 2.136442 1.100821 2.197219 3.505770 3.917880 19 H 3.294964 2.135357 1.124235 2.163219 3.405659 20 H 3.469624 3.107959 2.170849 1.127693 2.121336 21 H 3.439982 3.917070 3.504205 2.197793 1.100363 22 H 3.817549 3.405992 2.163169 1.123459 2.135991 23 H 3.093589 2.115827 1.126010 2.171974 3.106940 16 17 18 19 20 16 H 0.000000 17 H 2.466253 0.000000 18 H 4.311545 2.501996 0.000000 19 H 4.910226 4.209269 2.447717 0.000000 20 H 4.039545 4.496279 3.975878 2.300041 0.000000 21 H 2.503628 4.313599 5.017350 4.315694 2.619278 22 H 4.212840 4.912753 4.315089 2.711739 1.804623 23 H 4.495277 4.036345 2.608661 1.805795 3.025562 21 22 23 21 H 0.000000 22 H 2.446038 0.000000 23 H 3.972133 2.304150 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.421757 -0.807937 0.123553 2 6 0 -2.394834 -0.333631 -1.296300 3 6 0 -1.867710 0.907694 -1.310701 4 6 0 -1.524053 1.279783 0.098210 5 8 0 -1.892889 0.212016 0.940040 6 1 0 -2.757409 -0.956177 -2.114727 7 1 0 -1.684071 1.587047 -2.144171 8 8 0 -1.015298 2.250593 0.627448 9 8 0 -2.785819 -1.827058 0.679447 10 6 0 2.399344 -0.690927 -1.383094 11 6 0 1.893489 -1.629871 -0.401682 12 6 0 1.823114 -1.289484 0.895197 13 6 0 2.269998 0.030976 1.400901 14 6 0 2.440515 1.099589 0.332120 15 6 0 2.673287 0.577456 -1.036636 16 1 0 2.556757 -1.063426 -2.405750 17 1 0 1.582286 -2.621521 -0.761016 18 1 0 1.450804 -1.991693 1.656836 19 1 0 1.536728 0.400323 2.168886 20 1 0 1.517143 1.746335 0.303932 21 1 0 3.059006 1.304637 -1.766861 22 1 0 3.293186 1.770831 0.622894 23 1 0 3.249248 -0.122660 1.935095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1357299 0.5023905 0.4560861 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 432.7354818803 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000930 0.000015 -0.000545 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.952120244366E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9979 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 0.000066175 -0.000117153 0.000136613 2 6 0.000025305 -0.000043120 -0.000085090 3 6 -0.000345908 -0.000075492 0.000175940 4 6 -0.000046883 0.000092267 -0.000130279 5 8 0.000039170 0.000182909 0.000053006 6 1 0.000055918 -0.000090569 0.000105809 7 1 0.000214930 0.000123934 -0.000268756 8 8 -0.000076090 -0.000033898 -0.000013084 9 8 0.000028723 -0.000024160 0.000024974 10 6 0.000023950 0.000338445 -0.000094790 11 6 -0.000385181 -0.000196186 -0.000153831 12 6 0.000112309 -0.000034709 0.000217595 13 6 -0.000089605 0.000212926 0.000017626 14 6 0.000170139 -0.000100960 -0.000046412 15 6 0.000359109 -0.000330385 0.000175955 16 1 -0.000079670 0.000045943 0.000098529 17 1 -0.000011260 0.000033847 -0.000061009 18 1 0.000015406 0.000038194 -0.000045912 19 1 -0.000128735 0.000075876 -0.000112444 20 1 0.000056754 -0.000147014 0.000004039 21 1 -0.000006060 0.000043835 -0.000042271 22 1 -0.000031707 -0.000012996 0.000020122 23 1 0.000033209 0.000018468 0.000023668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385181 RMS 0.000136610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001144275 RMS 0.000196850 Search for a saddle point. Step number 80 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 78 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11068 0.00107 0.00129 0.00430 0.01426 Eigenvalues --- 0.01536 0.02034 0.02311 0.02908 0.03316 Eigenvalues --- 0.03823 0.03934 0.04199 0.04664 0.04769 Eigenvalues --- 0.05295 0.05716 0.06519 0.07013 0.07965 Eigenvalues --- 0.07978 0.08676 0.09291 0.10341 0.11486 Eigenvalues --- 0.12092 0.12765 0.13896 0.14572 0.15605 Eigenvalues --- 0.17472 0.17890 0.21058 0.23154 0.24354 Eigenvalues --- 0.25194 0.29294 0.31478 0.31841 0.32297 Eigenvalues --- 0.32726 0.33063 0.35727 0.36146 0.36319 Eigenvalues --- 0.36531 0.37385 0.38193 0.39317 0.41018 Eigenvalues --- 0.41750 0.43609 0.45705 0.49096 0.56003 Eigenvalues --- 0.65209 0.74264 0.77901 0.84436 1.18514 Eigenvalues --- 1.20104 2.00344 8.68792 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D16 D38 1 -0.45046 -0.39178 -0.36361 0.18377 -0.16493 R7 D31 A15 D30 D14 1 0.15880 -0.15165 0.15130 -0.14897 -0.14449 RFO step: Lambda0=4.577927881D-06 Lambda=-4.74153318D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00475532 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00001166 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82934 0.00009 0.00000 0.00002 0.00002 2.82936 R2 2.66355 0.00015 0.00000 0.00004 0.00004 2.66359 R3 2.29908 0.00002 0.00000 0.00000 0.00000 2.29908 R4 2.54865 0.00010 0.00000 -0.00001 -0.00001 2.54864 R5 2.06045 0.00004 0.00000 0.00000 0.00000 2.06045 R6 2.82928 -0.00002 0.00000 0.00000 0.00000 2.82928 R7 2.06137 -0.00034 0.00000 0.00001 0.00001 2.06139 R8 2.66233 -0.00004 0.00000 -0.00002 -0.00002 2.66231 R9 2.30004 -0.00003 0.00000 0.00001 0.00001 2.30004 R10 8.95233 -0.00001 0.00000 -0.02394 -0.02394 8.92839 R11 2.73891 -0.00019 0.00000 -0.00010 -0.00010 2.73882 R12 2.53806 -0.00026 0.00000 -0.00004 -0.00004 2.53802 R13 2.07815 0.00000 0.00000 0.00001 0.00001 2.07816 R14 2.53724 0.00020 0.00000 0.00002 0.00002 2.53726 R15 2.07813 0.00000 0.00000 0.00001 0.00001 2.07814 R16 2.80232 0.00006 0.00000 0.00000 0.00000 2.80232 R17 2.08025 0.00002 0.00000 0.00002 0.00002 2.08027 R18 2.87419 -0.00018 0.00000 -0.00001 -0.00001 2.87417 R19 2.12450 -0.00016 0.00000 0.00001 0.00001 2.12450 R20 2.12785 0.00000 0.00000 -0.00001 -0.00001 2.12785 R21 2.80311 -0.00006 0.00000 -0.00002 -0.00002 2.80309 R22 2.13103 0.00005 0.00000 0.00001 0.00001 2.13104 R23 2.12303 0.00000 0.00000 0.00002 0.00002 2.12305 R24 2.07938 0.00000 0.00000 0.00002 0.00002 2.07940 A1 1.88952 0.00004 0.00000 0.00002 0.00002 1.88954 A2 2.35188 -0.00002 0.00000 0.00001 0.00001 2.35189 A3 2.04178 -0.00002 0.00000 -0.00003 -0.00003 2.04175 A4 1.88465 -0.00008 0.00000 -0.00002 -0.00002 1.88463 A5 2.12348 0.00002 0.00000 0.00001 0.00001 2.12349 A6 2.27505 0.00006 0.00000 0.00001 0.00001 2.27507 A7 1.88431 0.00003 0.00000 0.00002 0.00002 1.88433 A8 2.27465 0.00038 0.00000 0.00010 0.00010 2.27475 A9 2.12421 -0.00041 0.00000 -0.00012 -0.00012 2.12410 A10 1.89004 0.00007 0.00000 0.00002 0.00002 1.89006 A11 2.35091 -0.00012 0.00000 -0.00006 -0.00006 2.35085 A12 2.04219 0.00005 0.00000 0.00004 0.00004 2.04224 A13 1.87605 -0.00007 0.00000 -0.00002 -0.00002 1.87603 A14 1.29001 0.00114 0.00000 0.00360 0.00360 1.29362 A15 1.69054 0.00059 0.00000 0.00050 0.00050 1.69104 A16 1.33167 -0.00066 0.00000 -0.00267 -0.00267 1.32899 A17 1.70809 0.00001 0.00000 0.00205 0.00205 1.71014 A18 2.10402 0.00002 0.00000 0.00009 0.00009 2.10411 A19 2.04903 -0.00006 0.00000 -0.00007 -0.00007 2.04896 A20 2.13007 0.00004 0.00000 -0.00002 -0.00002 2.13005 A21 2.10378 -0.00006 0.00000 -0.00001 -0.00001 2.10377 A22 2.05069 0.00003 0.00000 0.00004 0.00004 2.05074 A23 2.12868 0.00003 0.00000 -0.00004 -0.00004 2.12864 A24 2.14045 0.00001 0.00000 0.00009 0.00009 2.14055 A25 2.12270 0.00001 0.00000 -0.00002 -0.00002 2.12268 A26 2.01971 -0.00002 0.00000 -0.00008 -0.00008 2.01963 A27 2.00399 -0.00013 0.00000 0.00011 0.00011 2.00410 A28 1.90598 0.00004 0.00000 -0.00008 -0.00008 1.90590 A29 1.87797 0.00009 0.00000 0.00001 0.00001 1.87798 A30 1.89899 0.00001 0.00000 -0.00003 -0.00003 1.89895 A31 1.90894 0.00005 0.00000 -0.00001 -0.00001 1.90893 A32 1.86291 -0.00005 0.00000 -0.00002 -0.00002 1.86289 A33 2.00281 0.00006 0.00000 0.00021 0.00021 2.00302 A34 1.90574 0.00001 0.00000 -0.00015 -0.00015 1.90559 A35 1.89969 -0.00005 0.00000 0.00007 0.00007 1.89976 A36 1.88315 0.00000 0.00000 0.00010 0.00010 1.88326 A37 1.90714 -0.00007 0.00000 -0.00017 -0.00017 1.90697 A38 1.86008 0.00005 0.00000 -0.00008 -0.00008 1.86000 A39 2.13939 0.00005 0.00000 0.00004 0.00004 2.13943 A40 2.12282 -0.00002 0.00000 0.00001 0.00001 2.12283 A41 2.02055 -0.00003 0.00000 -0.00005 -0.00005 2.02050 D1 0.00440 -0.00009 0.00000 -0.00025 -0.00025 0.00415 D2 -3.14079 0.00008 0.00000 -0.00025 -0.00025 -3.14104 D3 -3.13992 -0.00009 0.00000 -0.00025 -0.00025 -3.14017 D4 -0.00192 0.00008 0.00000 -0.00025 -0.00025 -0.00217 D5 -0.01477 0.00006 0.00000 0.00036 0.00036 -0.01441 D6 3.12900 0.00006 0.00000 0.00036 0.00036 3.12936 D7 0.00725 0.00008 0.00000 0.00004 0.00004 0.00729 D8 -3.13830 0.00021 0.00000 0.00008 0.00008 -3.13822 D9 -3.13033 -0.00011 0.00000 0.00004 0.00004 -3.13029 D10 0.00730 0.00002 0.00000 0.00008 0.00008 0.00738 D11 -0.01664 -0.00005 0.00000 0.00018 0.00018 -0.01646 D12 3.11467 0.00001 0.00000 0.00028 0.00028 3.11495 D13 3.12850 -0.00016 0.00000 0.00014 0.00014 3.12865 D14 -0.02337 -0.00010 0.00000 0.00024 0.00024 -0.02313 D15 -1.66916 -0.00070 0.00000 0.00376 0.00376 -1.66540 D16 1.46800 -0.00055 0.00000 0.00381 0.00381 1.47181 D17 0.01908 -0.00001 0.00000 -0.00033 -0.00033 0.01875 D18 -3.11431 -0.00006 0.00000 -0.00041 -0.00041 -3.11472 D19 0.12526 0.00031 0.00000 -0.00193 -0.00193 0.12333 D20 -1.96642 0.00041 0.00000 -0.00192 -0.00192 -1.96834 D21 2.20191 0.00038 0.00000 -0.00145 -0.00145 2.20046 D22 -1.48579 0.00031 0.00000 0.00324 0.00324 -1.48255 D23 1.66408 0.00033 0.00000 0.00341 0.00341 1.66749 D24 -0.12248 -0.00012 0.00000 0.00043 0.00043 -0.12206 D25 3.02739 -0.00010 0.00000 0.00059 0.00059 3.02798 D26 3.00721 -0.00002 0.00000 0.00061 0.00061 3.00782 D27 -0.12611 0.00000 0.00000 0.00078 0.00078 -0.12533 D28 1.53568 0.00034 0.00000 -0.00072 -0.00072 1.53496 D29 -1.57318 0.00031 0.00000 -0.00086 -0.00086 -1.57404 D30 -0.03399 0.00004 0.00000 0.00028 0.00028 -0.03371 D31 3.14034 0.00000 0.00000 0.00015 0.00015 3.14048 D32 3.12007 -0.00006 0.00000 0.00009 0.00009 3.12016 D33 0.01121 -0.00010 0.00000 -0.00005 -0.00005 0.01116 D34 -0.01858 0.00007 0.00000 -0.00004 -0.00004 -0.01862 D35 -3.13147 0.00007 0.00000 0.00008 0.00008 -3.13139 D36 3.11436 0.00005 0.00000 -0.00022 -0.00022 3.11414 D37 0.00147 0.00005 0.00000 -0.00010 -0.00010 0.00137 D38 0.28763 0.00004 0.00000 -0.00095 -0.00095 0.28668 D39 2.42549 -0.00001 0.00000 -0.00098 -0.00098 2.42451 D40 -1.84195 -0.00001 0.00000 -0.00103 -0.00103 -1.84298 D41 -2.88109 0.00004 0.00000 -0.00107 -0.00107 -2.88216 D42 -0.74323 -0.00001 0.00000 -0.00109 -0.00109 -0.74432 D43 1.27252 -0.00001 0.00000 -0.00115 -0.00115 1.27137 D44 -0.40801 -0.00012 0.00000 0.00151 0.00151 -0.40649 D45 1.70821 -0.00007 0.00000 0.00168 0.00168 1.70989 D46 -2.55087 -0.00004 0.00000 0.00154 0.00154 -2.54933 D47 -2.54963 -0.00008 0.00000 0.00156 0.00156 -2.54807 D48 -0.43342 -0.00004 0.00000 0.00173 0.00173 -0.43169 D49 1.59069 0.00000 0.00000 0.00159 0.00159 1.59228 D50 1.70469 -0.00005 0.00000 0.00160 0.00160 1.70630 D51 -2.46227 -0.00001 0.00000 0.00177 0.00177 -2.46050 D52 -0.43817 0.00003 0.00000 0.00163 0.00163 -0.43653 D53 0.30219 0.00012 0.00000 -0.00125 -0.00125 0.30095 D54 -2.87035 0.00015 0.00000 -0.00111 -0.00111 -2.87146 D55 -1.82634 0.00007 0.00000 -0.00128 -0.00128 -1.82761 D56 1.28431 0.00010 0.00000 -0.00114 -0.00114 1.28316 D57 2.44104 0.00005 0.00000 -0.00114 -0.00114 2.43990 D58 -0.73150 0.00008 0.00000 -0.00101 -0.00101 -0.73251 Item Value Threshold Converged? Maximum Force 0.001144 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.020559 0.001800 NO RMS Displacement 0.004750 0.001200 NO Predicted change in Energy=-8.196520D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785797 -0.922625 6.481152 2 6 0 -0.577164 -1.412476 6.860740 3 6 0 -1.195954 -0.430772 7.547981 4 6 0 -0.260704 0.735463 7.630336 5 8 0 0.939748 0.386309 6.980859 6 1 0 -0.926007 -2.407249 6.582208 7 1 0 -2.190859 -0.400339 7.994264 8 8 0 -0.326965 1.853989 8.105640 9 8 0 1.726592 -1.394847 5.871172 10 6 0 -2.620620 1.607525 3.739080 11 6 0 -1.282072 1.309334 3.270147 12 6 0 -0.256748 2.122098 3.571587 13 6 0 -0.426227 3.362642 4.366185 14 6 0 -1.733650 3.453007 5.138040 15 6 0 -2.834408 2.619837 4.595429 16 1 0 -3.441342 0.982815 3.357596 17 1 0 -1.147943 0.405273 2.658569 18 1 0 0.765185 1.917874 3.216939 19 1 0 0.428996 3.458045 5.089652 20 1 0 -1.555633 3.139164 6.206459 21 1 0 -3.843213 2.862371 4.961911 22 1 0 -2.062742 4.526718 5.170096 23 1 0 -0.349977 4.234141 3.657265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497232 0.000000 3 C 2.303775 1.348683 0.000000 4 C 2.272673 2.303490 1.497190 0.000000 5 O 1.409510 2.356073 2.355944 1.408834 0.000000 6 H 2.268170 1.090341 2.216315 3.379029 3.382888 7 H 3.379759 2.216599 1.090839 2.268918 3.383268 8 O 3.403937 3.504593 2.507241 1.217130 2.241378 9 O 1.216621 2.507359 3.504626 3.403267 2.241216 10 C 5.052158 4.800091 4.548852 4.633742 4.967567 11 C 4.423605 4.560428 4.619009 4.514838 4.422425 12 C 4.338527 4.838844 4.817776 4.289081 4.008454 13 C 4.930071 5.389558 5.010618 4.193346 4.190581 14 C 5.224722 5.289431 4.602246 3.970661 4.466282 15 C 5.404708 5.146487 4.550638 4.402894 4.992311 16 H 5.590707 5.119858 4.959770 5.332349 5.716450 17 H 4.484954 4.613918 4.960608 5.061095 4.800105 18 H 4.327118 5.115703 5.302842 4.682800 4.067341 19 H 4.610189 5.279307 4.879214 3.787243 3.643225 20 H 4.696369 4.701374 3.830599 3.079293 3.795370 21 H 6.169442 5.704993 4.953839 4.947585 5.751847 22 H 6.287160 6.351318 5.566180 4.865566 5.425568 23 H 5.988035 6.496010 6.133087 5.294715 5.245520 6 7 8 9 10 6 H 0.000000 7 H 2.760695 0.000000 8 O 4.564849 2.927200 0.000000 9 O 2.926912 4.565412 4.445771 0.000000 10 C 5.203220 4.724701 4.938466 5.697219 0.000000 11 C 4.990944 5.105502 4.958918 4.809364 1.449320 12 C 5.479666 5.446425 4.542516 4.646572 2.425022 13 C 6.200982 5.516965 4.033536 5.434456 2.879072 14 C 6.089377 4.818229 3.652707 6.001037 2.479841 15 C 5.732441 4.592134 4.381252 6.208697 1.343062 16 H 5.312021 4.997551 5.744755 6.219234 1.099716 17 H 4.832648 5.496028 5.695908 4.671638 2.186708 18 H 5.735143 6.077429 5.009618 4.352399 3.439858 19 H 6.202050 5.494318 3.498664 5.083806 3.814266 20 H 5.594669 4.015948 2.601574 5.607377 3.093231 21 H 6.237335 4.750864 4.823263 7.069185 2.136512 22 H 7.167017 5.680513 4.332877 7.065089 3.298594 23 H 7.279778 6.608844 5.045165 6.395234 3.472986 11 12 13 14 15 11 C 0.000000 12 C 1.342662 0.000000 13 C 2.479887 1.482922 0.000000 14 C 2.878937 2.531073 1.520947 0.000000 15 C 2.425600 2.817859 2.530542 1.483330 0.000000 16 H 2.185568 3.389011 3.971365 3.491138 2.140197 17 H 1.099702 2.139000 3.490395 3.972344 3.391148 18 H 2.136448 1.100831 2.197176 3.505915 3.917915 19 H 3.294739 2.135303 1.124239 2.163192 3.405386 20 H 3.470596 3.108710 2.170739 1.127699 2.121410 21 H 3.439975 3.917108 3.504419 2.197756 1.100372 22 H 3.817173 3.405736 2.163221 1.123470 2.135861 23 H 3.094052 2.115834 1.126007 2.171961 3.107817 16 17 18 19 20 16 H 0.000000 17 H 2.466145 0.000000 18 H 4.311494 2.501959 0.000000 19 H 4.909816 4.209076 2.447898 0.000000 20 H 4.040020 4.497543 3.976805 2.299498 0.000000 21 H 2.503608 4.313605 5.017403 4.315427 2.618881 22 H 4.212474 4.912324 4.314865 2.712433 1.804581 23 H 4.496383 4.036629 2.608173 1.805784 3.025057 21 22 23 21 H 0.000000 22 H 2.446113 0.000000 23 H 3.973230 2.303872 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.422052 -0.806236 0.123189 2 6 0 -2.384791 -0.339477 -1.298940 3 6 0 -1.856191 0.901180 -1.316225 4 6 0 -1.521813 1.280317 0.093038 5 8 0 -1.897390 0.217326 0.937909 6 1 0 -2.742396 -0.965947 -2.116557 7 1 0 -1.666050 1.576035 -2.151897 8 8 0 -1.015831 2.253487 0.620607 9 8 0 -2.791276 -1.821916 0.681967 10 6 0 2.401107 -0.700003 -1.376860 11 6 0 1.893040 -1.633123 -0.391121 12 6 0 1.818826 -1.284758 0.903435 13 6 0 2.263555 0.039009 1.402348 14 6 0 2.437857 1.100921 0.327527 15 6 0 2.673851 0.570529 -1.037485 16 1 0 2.561027 -1.078644 -2.396876 17 1 0 1.583548 -2.627228 -0.745121 18 1 0 1.444833 -1.982504 1.668359 19 1 0 1.527303 0.413021 2.165212 20 1 0 1.515126 1.748294 0.293157 21 1 0 3.061094 1.293385 -1.771202 22 1 0 3.290345 1.773229 0.616404 23 1 0 3.240808 -0.110983 1.941210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358755 0.5029724 0.4566109 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 432.8145747964 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002307 0.000857 0.000245 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.952120297008E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9979 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 0.000059899 -0.000113582 0.000127503 2 6 0.000035628 -0.000036198 -0.000078338 3 6 -0.000350311 -0.000072982 0.000186711 4 6 -0.000048631 0.000089422 -0.000124828 5 8 0.000038997 0.000170518 0.000059093 6 1 0.000055953 -0.000090966 0.000106001 7 1 0.000217107 0.000114512 -0.000276117 8 8 -0.000074708 -0.000032475 -0.000018342 9 8 0.000026385 -0.000022604 0.000023970 10 6 -0.000014481 0.000304707 -0.000092194 11 6 -0.000336188 -0.000174192 -0.000168146 12 6 0.000108033 -0.000031410 0.000205771 13 6 -0.000094362 0.000199689 0.000005364 14 6 0.000162680 -0.000089659 -0.000027055 15 6 0.000366681 -0.000314671 0.000189796 16 1 -0.000085062 0.000049741 0.000096144 17 1 -0.000012001 0.000028952 -0.000054414 18 1 0.000012998 0.000036487 -0.000043191 19 1 -0.000122038 0.000080426 -0.000111501 20 1 0.000046932 -0.000147883 0.000001450 21 1 -0.000003486 0.000044685 -0.000047684 22 1 -0.000023811 -0.000009354 0.000018271 23 1 0.000033785 0.000016836 0.000021736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366681 RMS 0.000132168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001161888 RMS 0.000195575 Search for a saddle point. Step number 81 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 78 79 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09748 0.00040 0.00182 0.00324 0.01372 Eigenvalues --- 0.01535 0.02034 0.02290 0.02900 0.03293 Eigenvalues --- 0.03815 0.03923 0.04189 0.04665 0.04759 Eigenvalues --- 0.05294 0.05704 0.06516 0.06995 0.07965 Eigenvalues --- 0.07979 0.08675 0.09292 0.10341 0.11450 Eigenvalues --- 0.12090 0.12703 0.13893 0.14559 0.15557 Eigenvalues --- 0.17437 0.17886 0.21050 0.23139 0.24323 Eigenvalues --- 0.25185 0.29290 0.31478 0.31831 0.32284 Eigenvalues --- 0.32722 0.33061 0.35722 0.36146 0.36319 Eigenvalues --- 0.36523 0.37371 0.38188 0.39315 0.41015 Eigenvalues --- 0.41726 0.43599 0.45702 0.49093 0.55976 Eigenvalues --- 0.65154 0.74267 0.77893 0.84392 1.18514 Eigenvalues --- 1.20104 1.99737 8.68617 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D38 D40 1 -0.38822 -0.32588 -0.31541 -0.20892 -0.19592 D39 A14 D31 D30 R7 1 -0.19421 -0.18554 -0.17290 -0.16488 0.15697 RFO step: Lambda0=4.816738095D-06 Lambda=-4.15328136D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00468627 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82936 0.00008 0.00000 0.00000 0.00000 2.82936 R2 2.66359 0.00014 0.00000 0.00000 0.00000 2.66359 R3 2.29908 0.00002 0.00000 0.00000 0.00000 2.29908 R4 2.54864 0.00010 0.00000 -0.00003 -0.00003 2.54861 R5 2.06045 0.00004 0.00000 0.00001 0.00001 2.06046 R6 2.82928 -0.00002 0.00000 0.00000 0.00000 2.82928 R7 2.06139 -0.00035 0.00000 0.00025 0.00025 2.06164 R8 2.66231 -0.00004 0.00000 0.00004 0.00004 2.66235 R9 2.30004 -0.00003 0.00000 -0.00001 -0.00001 2.30003 R10 8.92839 0.00000 0.00000 0.00802 0.00802 8.93641 R11 2.73882 -0.00015 0.00000 0.00008 0.00008 2.73890 R12 2.53802 -0.00023 0.00000 0.00003 0.00004 2.53805 R13 2.07816 0.00000 0.00000 0.00002 0.00002 2.07818 R14 2.53726 0.00019 0.00000 -0.00003 -0.00003 2.53724 R15 2.07814 0.00000 0.00000 0.00002 0.00002 2.07816 R16 2.80232 0.00005 0.00000 -0.00008 -0.00008 2.80223 R17 2.08027 0.00002 0.00000 0.00001 0.00001 2.08028 R18 2.87417 -0.00016 0.00000 0.00001 0.00001 2.87418 R19 2.12450 -0.00016 0.00000 -0.00001 -0.00001 2.12449 R20 2.12785 0.00000 0.00000 -0.00001 -0.00001 2.12783 R21 2.80309 -0.00005 0.00000 -0.00010 -0.00010 2.80299 R22 2.13104 0.00005 0.00000 0.00004 0.00004 2.13108 R23 2.12305 0.00000 0.00000 0.00003 0.00003 2.12308 R24 2.07940 0.00000 0.00000 0.00002 0.00002 2.07942 A1 1.88954 0.00004 0.00000 0.00000 0.00000 1.88954 A2 2.35189 -0.00002 0.00000 -0.00002 -0.00002 2.35187 A3 2.04175 -0.00002 0.00000 0.00002 0.00002 2.04177 A4 1.88463 -0.00007 0.00000 0.00002 0.00002 1.88465 A5 2.12349 0.00002 0.00000 -0.00001 -0.00001 2.12348 A6 2.27507 0.00005 0.00000 -0.00001 -0.00001 2.27505 A7 1.88433 0.00002 0.00000 -0.00002 -0.00002 1.88431 A8 2.27475 0.00038 0.00000 0.00026 0.00026 2.27502 A9 2.12410 -0.00040 0.00000 -0.00024 -0.00024 2.12385 A10 1.89006 0.00007 0.00000 0.00001 0.00001 1.89008 A11 2.35085 -0.00012 0.00000 0.00000 0.00000 2.35084 A12 2.04224 0.00005 0.00000 -0.00001 -0.00001 2.04223 A13 1.87603 -0.00006 0.00000 -0.00004 -0.00004 1.87599 A14 1.29362 0.00116 0.00000 -0.00527 -0.00527 1.28834 A15 1.69104 0.00059 0.00000 0.00397 0.00397 1.69501 A16 1.32899 -0.00064 0.00000 0.00062 0.00062 1.32961 A17 1.71014 0.00000 0.00000 -0.00451 -0.00451 1.70563 A18 2.10411 0.00001 0.00000 -0.00014 -0.00014 2.10397 A19 2.04896 -0.00005 0.00000 0.00021 0.00021 2.04917 A20 2.13005 0.00004 0.00000 -0.00007 -0.00007 2.12998 A21 2.10377 -0.00006 0.00000 0.00012 0.00012 2.10389 A22 2.05074 0.00002 0.00000 -0.00006 -0.00006 2.05068 A23 2.12864 0.00003 0.00000 -0.00006 -0.00006 2.12858 A24 2.14055 0.00001 0.00000 0.00020 0.00020 2.14074 A25 2.12268 0.00001 0.00000 -0.00008 -0.00008 2.12259 A26 2.01963 -0.00002 0.00000 -0.00011 -0.00011 2.01952 A27 2.00410 -0.00011 0.00000 0.00025 0.00024 2.00434 A28 1.90590 0.00003 0.00000 -0.00029 -0.00029 1.90561 A29 1.87798 0.00008 0.00000 0.00017 0.00017 1.87815 A30 1.89895 0.00001 0.00000 -0.00003 -0.00003 1.89892 A31 1.90893 0.00005 0.00000 0.00007 0.00007 1.90901 A32 1.86289 -0.00005 0.00000 -0.00020 -0.00020 1.86269 A33 2.00302 0.00005 0.00000 0.00032 0.00032 2.00334 A34 1.90559 0.00002 0.00000 0.00006 0.00006 1.90565 A35 1.89976 -0.00005 0.00000 -0.00010 -0.00010 1.89966 A36 1.88326 0.00000 0.00000 -0.00015 -0.00015 1.88311 A37 1.90697 -0.00006 0.00000 -0.00022 -0.00022 1.90675 A38 1.86000 0.00005 0.00000 0.00007 0.00007 1.86007 A39 2.13943 0.00005 0.00000 0.00026 0.00026 2.13969 A40 2.12283 -0.00002 0.00000 -0.00007 -0.00007 2.12276 A41 2.02050 -0.00003 0.00000 -0.00019 -0.00019 2.02031 D1 0.00415 -0.00009 0.00000 0.00016 0.00016 0.00431 D2 -3.14104 0.00008 0.00000 0.00058 0.00058 -3.14046 D3 -3.14017 -0.00009 0.00000 -0.00015 -0.00015 -3.14032 D4 -0.00217 0.00008 0.00000 0.00027 0.00027 -0.00190 D5 -0.01441 0.00006 0.00000 -0.00065 -0.00065 -0.01506 D6 3.12936 0.00006 0.00000 -0.00041 -0.00041 3.12895 D7 0.00729 0.00008 0.00000 0.00038 0.00038 0.00767 D8 -3.13822 0.00020 0.00000 0.00166 0.00166 -3.13656 D9 -3.13029 -0.00011 0.00000 -0.00009 -0.00009 -3.13038 D10 0.00738 0.00002 0.00000 0.00119 0.00119 0.00857 D11 -0.01646 -0.00005 0.00000 -0.00080 -0.00080 -0.01726 D12 3.11495 0.00001 0.00000 -0.00083 -0.00083 3.11412 D13 3.12865 -0.00016 0.00000 -0.00195 -0.00195 3.12670 D14 -0.02313 -0.00010 0.00000 -0.00198 -0.00198 -0.02511 D15 -1.66540 -0.00069 0.00000 -0.00299 -0.00299 -1.66839 D16 1.47181 -0.00055 0.00000 -0.00156 -0.00156 1.47025 D17 0.01875 -0.00001 0.00000 0.00088 0.00088 0.01963 D18 -3.11472 -0.00005 0.00000 0.00091 0.00091 -3.11381 D19 0.12333 0.00030 0.00000 -0.00036 -0.00036 0.12297 D20 -1.96834 0.00041 0.00000 0.00063 0.00063 -1.96771 D21 2.20046 0.00038 0.00000 -0.00022 -0.00022 2.20024 D22 -1.48255 0.00029 0.00000 -0.00211 -0.00210 -1.48466 D23 1.66749 0.00031 0.00000 -0.00226 -0.00226 1.66523 D24 -0.12206 -0.00011 0.00000 0.00091 0.00091 -0.12115 D25 3.02798 -0.00009 0.00000 0.00075 0.00075 3.02873 D26 3.00782 -0.00003 0.00000 0.00082 0.00082 3.00864 D27 -0.12533 -0.00001 0.00000 0.00067 0.00067 -0.12466 D28 1.53496 0.00035 0.00000 0.00508 0.00507 1.54004 D29 -1.57404 0.00031 0.00000 0.00509 0.00509 -1.56895 D30 -0.03371 0.00003 0.00000 -0.00004 -0.00004 -0.03374 D31 3.14048 -0.00001 0.00000 -0.00002 -0.00002 3.14046 D32 3.12016 -0.00006 0.00000 0.00005 0.00005 3.12021 D33 0.01116 -0.00010 0.00000 0.00007 0.00007 0.01123 D34 -0.01862 0.00007 0.00000 0.00031 0.00031 -0.01831 D35 -3.13139 0.00007 0.00000 0.00024 0.00024 -3.13115 D36 3.11414 0.00005 0.00000 0.00047 0.00048 3.11461 D37 0.00137 0.00005 0.00000 0.00040 0.00040 0.00177 D38 0.28668 0.00004 0.00000 -0.00219 -0.00219 0.28448 D39 2.42451 -0.00001 0.00000 -0.00228 -0.00228 2.42223 D40 -1.84298 -0.00001 0.00000 -0.00258 -0.00258 -1.84556 D41 -2.88216 0.00004 0.00000 -0.00212 -0.00212 -2.88428 D42 -0.74432 -0.00001 0.00000 -0.00221 -0.00221 -0.74653 D43 1.27137 -0.00001 0.00000 -0.00250 -0.00250 1.26887 D44 -0.40649 -0.00012 0.00000 0.00283 0.00283 -0.40366 D45 1.70989 -0.00007 0.00000 0.00291 0.00291 1.71280 D46 -2.54933 -0.00004 0.00000 0.00297 0.00297 -2.54636 D47 -2.54807 -0.00009 0.00000 0.00306 0.00306 -2.54501 D48 -0.43169 -0.00004 0.00000 0.00314 0.00314 -0.42855 D49 1.59228 -0.00001 0.00000 0.00320 0.00320 1.59548 D50 1.70630 -0.00005 0.00000 0.00328 0.00328 1.70958 D51 -2.46050 -0.00001 0.00000 0.00336 0.00336 -2.45715 D52 -0.43653 0.00003 0.00000 0.00342 0.00342 -0.43312 D53 0.30095 0.00012 0.00000 -0.00185 -0.00185 0.29910 D54 -2.87146 0.00016 0.00000 -0.00186 -0.00186 -2.87332 D55 -1.82761 0.00007 0.00000 -0.00203 -0.00203 -1.82964 D56 1.28316 0.00010 0.00000 -0.00205 -0.00205 1.28112 D57 2.43990 0.00004 0.00000 -0.00192 -0.00192 2.43798 D58 -0.73251 0.00008 0.00000 -0.00193 -0.00193 -0.73444 Item Value Threshold Converged? Maximum Force 0.001162 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.013972 0.001800 NO RMS Displacement 0.004690 0.001200 NO Predicted change in Energy= 3.318300D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781871 -0.921559 6.479152 2 6 0 -0.578882 -1.414742 6.862337 3 6 0 -1.198420 -0.434431 7.550855 4 6 0 -0.266123 0.734384 7.630038 5 8 0 0.933861 0.387833 6.978265 6 1 0 -0.925762 -2.410626 6.585309 7 1 0 -2.191819 -0.406629 8.000969 8 8 0 -0.334359 1.853195 8.104384 9 8 0 1.722342 -1.391649 5.867033 10 6 0 -2.617551 1.605195 3.742539 11 6 0 -1.279574 1.310050 3.269927 12 6 0 -0.255225 2.125134 3.568336 13 6 0 -0.424861 3.365236 4.363508 14 6 0 -1.731274 3.454447 5.137212 15 6 0 -2.831286 2.617828 4.598552 16 1 0 -3.437923 0.978132 3.364142 17 1 0 -1.145067 0.406118 2.658218 18 1 0 0.766088 1.923174 3.210598 19 1 0 0.431271 3.460911 5.085852 20 1 0 -1.550944 3.143467 6.206101 21 1 0 -3.839624 2.858141 4.967804 22 1 0 -2.062675 4.527526 5.167204 23 1 0 -0.349979 4.237158 3.654972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497233 0.000000 3 C 2.303778 1.348665 0.000000 4 C 2.272659 2.303460 1.497189 0.000000 5 O 1.409511 2.356079 2.355971 1.408853 0.000000 6 H 2.268171 1.090346 2.216297 3.379005 3.382896 7 H 3.379927 2.216832 1.090971 2.268878 3.383337 8 O 3.403910 3.504552 2.507234 1.217126 2.241385 9 O 1.216618 2.507347 3.504621 3.403262 2.241226 10 C 5.042778 4.796804 4.547228 4.626033 4.956251 11 C 4.419136 4.562989 4.623435 4.513208 4.416056 12 C 4.339442 4.846228 4.827158 4.293219 4.007463 13 C 4.930392 5.395930 5.019467 4.197237 4.189034 14 C 5.221698 5.292738 4.607926 3.969835 4.460554 15 C 5.396186 5.143897 4.549575 4.395149 4.981189 16 H 5.578421 5.112469 4.953714 5.321429 5.702880 17 H 4.480554 4.616353 4.964602 5.059575 4.794277 18 H 4.333151 5.126970 5.315583 4.691495 4.071945 19 H 4.611968 5.286616 4.889358 3.793836 3.643849 20 H 4.694786 4.706679 3.838488 3.079293 3.789988 21 H 6.158613 5.699055 4.948650 4.936369 5.738513 22 H 6.285314 6.354972 5.572230 4.866320 5.421829 23 H 5.989110 6.502581 6.141783 5.298830 5.244981 6 7 8 9 10 6 H 0.000000 7 H 2.760978 0.000000 8 O 4.564812 2.927056 0.000000 9 O 2.926890 4.565588 4.445758 0.000000 10 C 5.202913 4.728944 4.929520 5.685879 0.000000 11 C 4.996035 5.114874 4.955846 4.801629 1.449364 12 C 5.488613 5.459713 4.544881 4.643549 2.425133 13 C 6.208694 5.529940 4.035915 5.431300 2.879452 14 C 6.094663 4.829195 3.649588 5.995394 2.479987 15 C 5.732676 4.597032 4.371518 6.198425 1.343081 16 H 5.307594 4.997050 5.733040 6.205535 1.099728 17 H 4.837788 5.504657 5.693154 4.663743 2.186720 18 H 5.747421 6.093016 5.016474 4.354207 3.439925 19 H 6.210061 5.507847 3.504636 5.081776 3.813594 20 H 5.602018 4.029325 2.597761 5.603271 3.094038 21 H 6.234326 4.751219 4.809879 7.057251 2.136495 22 H 7.172276 5.691467 4.331991 7.060647 3.298118 23 H 7.287759 6.621542 5.047850 6.393058 3.475167 11 12 13 14 15 11 C 0.000000 12 C 1.342648 0.000000 13 C 2.479969 1.482878 0.000000 14 C 2.879101 2.531238 1.520951 0.000000 15 C 2.425559 2.817833 2.530761 1.483278 0.000000 16 H 2.185753 3.389230 3.971844 3.491213 2.140182 17 H 1.099715 2.138960 3.490429 3.972576 3.391149 18 H 2.136393 1.100837 2.197067 3.506202 3.917915 19 H 3.294053 2.135049 1.124232 2.163165 3.404781 20 H 3.472201 3.110256 2.170804 1.127719 2.121271 21 H 3.439946 3.917107 3.504700 2.197594 1.100383 22 H 3.816420 3.405105 2.163164 1.123488 2.135668 23 H 3.095217 2.115923 1.126001 2.172014 3.109576 16 17 18 19 20 16 H 0.000000 17 H 2.466317 0.000000 18 H 4.311657 2.501818 0.000000 19 H 4.909088 4.208327 2.448125 0.000000 20 H 4.040557 4.499477 3.978792 2.298892 0.000000 21 H 2.503504 4.313611 5.017421 4.314836 2.617794 22 H 4.211952 4.911519 4.314261 2.713679 1.804659 23 H 4.499026 4.037642 2.607219 1.805638 3.024356 21 22 23 21 H 0.000000 22 H 2.446253 0.000000 23 H 3.975278 2.303147 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418675 -0.808021 0.123640 2 6 0 -2.390669 -0.333573 -1.296156 3 6 0 -1.864110 0.907975 -1.309959 4 6 0 -1.521372 1.279856 0.099230 5 8 0 -1.890908 0.212056 0.940725 6 1 0 -2.752566 -0.956062 -2.114931 7 1 0 -1.681172 1.588408 -2.142882 8 8 0 -1.012899 2.250597 0.628863 9 8 0 -2.783095 -1.827226 0.679139 10 6 0 2.391971 -0.691256 -1.384227 11 6 0 1.891410 -1.630820 -0.400706 12 6 0 1.824157 -1.289966 0.896213 13 6 0 2.268942 0.031791 1.400249 14 6 0 2.437624 1.099773 0.330552 15 6 0 2.665352 0.577570 -1.038959 16 1 0 2.545867 -1.063499 -2.407532 17 1 0 1.581501 -2.623446 -0.758508 18 1 0 1.456123 -1.992887 1.659295 19 1 0 1.534931 0.400545 2.167807 20 1 0 1.515148 1.747964 0.305289 21 1 0 3.046988 1.305264 -1.770845 22 1 0 3.292314 1.769780 0.618338 23 1 0 3.248309 -0.119465 1.934888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1351976 0.5035907 0.4570730 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 432.8560852154 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002277 -0.001086 -0.000242 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.952110427149E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9979 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 0.000062646 -0.000103432 0.000129980 2 6 0.000029127 -0.000063823 -0.000068656 3 6 -0.000402742 -0.000057494 0.000288838 4 6 -0.000022435 0.000080560 -0.000126911 5 8 0.000007623 0.000174039 0.000039646 6 1 0.000055658 -0.000086110 0.000099556 7 1 0.000277065 0.000110678 -0.000368598 8 8 -0.000068831 -0.000022236 -0.000004717 9 8 0.000029219 -0.000024525 0.000020371 10 6 0.000042212 0.000347123 -0.000079166 11 6 -0.000393193 -0.000204183 -0.000159478 12 6 0.000090759 -0.000026753 0.000178665 13 6 -0.000090933 0.000202417 0.000020658 14 6 0.000168036 -0.000073332 -0.000029460 15 6 0.000342283 -0.000353104 0.000164887 16 1 -0.000060387 0.000050642 0.000093195 17 1 -0.000015307 0.000038520 -0.000057959 18 1 0.000016776 0.000027044 -0.000033465 19 1 -0.000107680 0.000082870 -0.000092835 20 1 0.000054200 -0.000144245 -0.000004001 21 1 -0.000008551 0.000045117 -0.000052856 22 1 -0.000024610 -0.000009266 0.000032176 23 1 0.000019064 0.000009493 0.000010130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402742 RMS 0.000143557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001194649 RMS 0.000197106 Search for a saddle point. Step number 82 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 78 79 80 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07976 0.00038 0.00140 0.00389 0.01301 Eigenvalues --- 0.01531 0.02035 0.02262 0.02890 0.03260 Eigenvalues --- 0.03806 0.03911 0.04179 0.04668 0.04746 Eigenvalues --- 0.05294 0.05683 0.06510 0.06966 0.07966 Eigenvalues --- 0.07988 0.08674 0.09293 0.10342 0.11387 Eigenvalues --- 0.12088 0.12623 0.13891 0.14545 0.15500 Eigenvalues --- 0.17399 0.17883 0.21043 0.23131 0.24285 Eigenvalues --- 0.25174 0.29286 0.31478 0.31825 0.32269 Eigenvalues --- 0.32720 0.33060 0.35718 0.36146 0.36319 Eigenvalues --- 0.36521 0.37360 0.38189 0.39319 0.41017 Eigenvalues --- 0.41708 0.43590 0.45709 0.49099 0.55965 Eigenvalues --- 0.65124 0.74271 0.77888 0.84376 1.18514 Eigenvalues --- 1.20104 1.99486 8.68636 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D31 D56 1 -0.27010 -0.24131 -0.22644 -0.22014 0.21133 D34 D58 D38 D39 D30 1 0.21045 0.21016 -0.21007 -0.20693 -0.20233 RFO step: Lambda0=5.791276492D-06 Lambda=-9.48776108D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01266466 RMS(Int)= 0.00004135 Iteration 2 RMS(Cart)= 0.00006434 RMS(Int)= 0.00000761 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82936 0.00008 0.00000 0.00000 0.00000 2.82936 R2 2.66359 0.00014 0.00000 -0.00001 -0.00001 2.66358 R3 2.29908 0.00002 0.00000 0.00001 0.00001 2.29908 R4 2.54861 0.00010 0.00000 0.00000 0.00000 2.54861 R5 2.06046 0.00004 0.00000 -0.00001 -0.00001 2.06045 R6 2.82928 -0.00001 0.00000 -0.00007 -0.00007 2.82921 R7 2.06164 -0.00044 0.00000 -0.00036 -0.00036 2.06128 R8 2.66235 -0.00005 0.00000 0.00004 0.00004 2.66239 R9 2.30003 -0.00002 0.00000 -0.00002 -0.00002 2.30002 R10 8.93641 0.00000 0.00000 0.01432 0.01432 8.95073 R11 2.73890 -0.00021 0.00000 0.00010 0.00011 2.73901 R12 2.53805 -0.00026 0.00000 0.00001 0.00001 2.53806 R13 2.07818 -0.00002 0.00000 -0.00005 -0.00005 2.07813 R14 2.53724 0.00019 0.00000 0.00007 0.00007 2.53731 R15 2.07816 0.00000 0.00000 -0.00004 -0.00004 2.07812 R16 2.80223 0.00007 0.00000 0.00020 0.00020 2.80244 R17 2.08028 0.00002 0.00000 -0.00007 -0.00007 2.08021 R18 2.87418 -0.00017 0.00000 -0.00006 -0.00006 2.87412 R19 2.12449 -0.00013 0.00000 -0.00009 -0.00009 2.12440 R20 2.12783 0.00000 0.00000 -0.00001 -0.00001 2.12782 R21 2.80299 -0.00003 0.00000 0.00021 0.00020 2.80319 R22 2.13108 0.00004 0.00000 -0.00003 -0.00003 2.13105 R23 2.12308 0.00000 0.00000 -0.00018 -0.00018 2.12291 R24 2.07942 0.00000 0.00000 -0.00010 -0.00010 2.07932 A1 1.88954 0.00004 0.00000 0.00003 0.00003 1.88957 A2 2.35187 -0.00002 0.00000 0.00003 0.00003 2.35191 A3 2.04177 -0.00002 0.00000 -0.00006 -0.00006 2.04171 A4 1.88465 -0.00008 0.00000 -0.00008 -0.00008 1.88457 A5 2.12348 0.00002 0.00000 0.00000 0.00000 2.12348 A6 2.27505 0.00006 0.00000 0.00007 0.00007 2.27512 A7 1.88431 0.00003 0.00000 0.00011 0.00011 1.88442 A8 2.27502 0.00035 0.00000 -0.00065 -0.00065 2.27437 A9 2.12385 -0.00037 0.00000 0.00053 0.00053 2.12439 A10 1.89008 0.00006 0.00000 -0.00006 -0.00006 1.89001 A11 2.35084 -0.00011 0.00000 0.00009 0.00009 2.35093 A12 2.04223 0.00005 0.00000 -0.00003 -0.00003 2.04220 A13 1.87599 -0.00005 0.00000 0.00003 0.00003 1.87602 A14 1.28834 0.00119 0.00000 0.00963 0.00963 1.29797 A15 1.69501 0.00059 0.00000 -0.01545 -0.01546 1.67956 A16 1.32961 -0.00065 0.00000 0.00673 0.00674 1.33635 A17 1.70563 0.00001 0.00000 0.00888 0.00888 1.71451 A18 2.10397 0.00004 0.00000 -0.00008 -0.00008 2.10389 A19 2.04917 -0.00008 0.00000 -0.00003 -0.00001 2.04915 A20 2.12998 0.00004 0.00000 0.00011 0.00009 2.13007 A21 2.10389 -0.00007 0.00000 -0.00019 -0.00020 2.10369 A22 2.05068 0.00003 0.00000 0.00001 0.00001 2.05069 A23 2.12858 0.00004 0.00000 0.00017 0.00018 2.12876 A24 2.14074 0.00001 0.00000 -0.00069 -0.00069 2.14005 A25 2.12259 0.00001 0.00000 0.00029 0.00029 2.12289 A26 2.01952 -0.00002 0.00000 0.00039 0.00040 2.01992 A27 2.00434 -0.00012 0.00000 -0.00116 -0.00118 2.00317 A28 1.90561 0.00004 0.00000 0.00074 0.00074 1.90636 A29 1.87815 0.00008 0.00000 -0.00010 -0.00010 1.87806 A30 1.89892 0.00000 0.00000 0.00003 0.00004 1.89896 A31 1.90901 0.00005 0.00000 0.00014 0.00014 1.90915 A32 1.86269 -0.00004 0.00000 0.00047 0.00047 1.86316 A33 2.00334 0.00004 0.00000 -0.00120 -0.00122 2.00212 A34 1.90565 0.00001 0.00000 -0.00013 -0.00013 1.90553 A35 1.89966 -0.00004 0.00000 0.00033 0.00034 1.90000 A36 1.88311 0.00001 0.00000 -0.00002 -0.00002 1.88309 A37 1.90675 -0.00005 0.00000 0.00103 0.00103 1.90778 A38 1.86007 0.00004 0.00000 0.00008 0.00007 1.86014 A39 2.13969 0.00005 0.00000 -0.00091 -0.00093 2.13876 A40 2.12276 -0.00003 0.00000 0.00022 0.00022 2.12298 A41 2.02031 -0.00002 0.00000 0.00070 0.00071 2.02102 D1 0.00431 -0.00008 0.00000 -0.00051 -0.00051 0.00380 D2 -3.14046 0.00007 0.00000 -0.00143 -0.00143 3.14130 D3 -3.14032 -0.00008 0.00000 -0.00011 -0.00011 -3.14043 D4 -0.00190 0.00007 0.00000 -0.00103 -0.00103 -0.00293 D5 -0.01506 0.00006 0.00000 0.00117 0.00117 -0.01389 D6 3.12895 0.00006 0.00000 0.00085 0.00085 3.12980 D7 0.00767 0.00007 0.00000 -0.00033 -0.00033 0.00734 D8 -3.13656 0.00018 0.00000 -0.00265 -0.00265 -3.13922 D9 -3.13038 -0.00010 0.00000 0.00070 0.00070 -3.12968 D10 0.00857 0.00001 0.00000 -0.00162 -0.00162 0.00695 D11 -0.01726 -0.00003 0.00000 0.00107 0.00107 -0.01619 D12 3.11412 0.00001 0.00000 0.00101 0.00101 3.11512 D13 3.12670 -0.00014 0.00000 0.00315 0.00315 3.12985 D14 -0.02511 -0.00009 0.00000 0.00309 0.00309 -0.02202 D15 -1.66839 -0.00067 0.00000 0.00081 0.00081 -1.66758 D16 1.47025 -0.00054 0.00000 -0.00179 -0.00179 1.46846 D17 0.01963 -0.00002 0.00000 -0.00137 -0.00137 0.01826 D18 -3.11381 -0.00006 0.00000 -0.00132 -0.00132 -3.11513 D19 0.12297 0.00032 0.00000 0.00733 0.00733 0.13030 D20 -1.96771 0.00040 0.00000 0.00412 0.00416 -1.96354 D21 2.20024 0.00037 0.00000 0.00576 0.00572 2.20596 D22 -1.48466 0.00030 0.00000 -0.00309 -0.00308 -1.48773 D23 1.66523 0.00032 0.00000 -0.00199 -0.00198 1.66325 D24 -0.12115 -0.00011 0.00000 -0.00419 -0.00419 -0.12535 D25 3.02873 -0.00009 0.00000 -0.00309 -0.00309 3.02564 D26 3.00864 -0.00003 0.00000 -0.00468 -0.00468 3.00396 D27 -0.12466 0.00000 0.00000 -0.00358 -0.00358 -0.12824 D28 1.54004 0.00034 0.00000 -0.01594 -0.01594 1.52410 D29 -1.56895 0.00030 0.00000 -0.01601 -0.01600 -1.58495 D30 -0.03374 0.00003 0.00000 -0.00160 -0.00160 -0.03534 D31 3.14046 -0.00001 0.00000 -0.00166 -0.00166 3.13880 D32 3.12021 -0.00006 0.00000 -0.00109 -0.00109 3.11912 D33 0.01123 -0.00010 0.00000 -0.00115 -0.00115 0.01007 D34 -0.01831 0.00007 0.00000 0.00101 0.00102 -0.01729 D35 -3.13115 0.00006 0.00000 0.00112 0.00112 -3.13003 D36 3.11461 0.00005 0.00000 -0.00014 -0.00014 3.11448 D37 0.00177 0.00004 0.00000 -0.00004 -0.00004 0.00173 D38 0.28448 0.00003 0.00000 0.00713 0.00713 0.29162 D39 2.42223 -0.00001 0.00000 0.00692 0.00692 2.42915 D40 -1.84556 0.00000 0.00000 0.00781 0.00781 -1.83775 D41 -2.88428 0.00004 0.00000 0.00704 0.00704 -2.87724 D42 -0.74653 -0.00001 0.00000 0.00682 0.00682 -0.73971 D43 1.26887 0.00000 0.00000 0.00771 0.00771 1.27658 D44 -0.40366 -0.00011 0.00000 -0.01188 -0.01188 -0.41555 D45 1.71280 -0.00007 0.00000 -0.01284 -0.01284 1.69996 D46 -2.54636 -0.00004 0.00000 -0.01264 -0.01263 -2.55899 D47 -2.54501 -0.00008 0.00000 -0.01206 -0.01206 -2.55707 D48 -0.42855 -0.00004 0.00000 -0.01301 -0.01301 -0.44156 D49 1.59548 -0.00001 0.00000 -0.01281 -0.01281 1.58267 D50 1.70958 -0.00006 0.00000 -0.01271 -0.01272 1.69686 D51 -2.45715 -0.00001 0.00000 -0.01367 -0.01367 -2.47082 D52 -0.43312 0.00002 0.00000 -0.01347 -0.01347 -0.44658 D53 0.29910 0.00012 0.00000 0.00964 0.00964 0.30874 D54 -2.87332 0.00015 0.00000 0.00969 0.00970 -2.86363 D55 -1.82964 0.00007 0.00000 0.01063 0.01063 -1.81902 D56 1.28112 0.00011 0.00000 0.01068 0.01069 1.29180 D57 2.43798 0.00005 0.00000 0.01001 0.01001 2.44799 D58 -0.73444 0.00008 0.00000 0.01007 0.01007 -0.72438 Item Value Threshold Converged? Maximum Force 0.001195 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.048316 0.001800 NO RMS Displacement 0.012679 0.001200 NO Predicted change in Energy=-1.860654D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794771 -0.924431 6.486238 2 6 0 -0.567667 -1.418240 6.862574 3 6 0 -1.190683 -0.438495 7.548758 4 6 0 -0.258977 0.730349 7.633612 5 8 0 0.943790 0.384915 6.986344 6 1 0 -0.913259 -2.413715 6.582499 7 1 0 -2.186986 -0.411054 7.991963 8 8 0 -0.329344 1.848464 8.109255 9 8 0 1.738350 -1.393861 5.878403 10 6 0 -2.627898 1.616674 3.734196 11 6 0 -1.288528 1.308605 3.273765 12 6 0 -0.260347 2.117410 3.576222 13 6 0 -0.427653 3.362160 4.364797 14 6 0 -1.735642 3.457681 5.135013 15 6 0 -2.839750 2.632438 4.586968 16 1 0 -3.450655 0.996943 3.349042 17 1 0 -1.156444 0.401041 2.666965 18 1 0 0.762112 1.906620 3.227066 19 1 0 0.426986 3.459529 5.088605 20 1 0 -1.561218 3.138281 6.202379 21 1 0 -3.849062 2.883709 4.945964 22 1 0 -2.058265 4.533153 5.170912 23 1 0 -0.349543 4.230116 3.651767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497235 0.000000 3 C 2.303717 1.348665 0.000000 4 C 2.272696 2.303524 1.497154 0.000000 5 O 1.409503 2.356096 2.355905 1.408875 0.000000 6 H 2.268171 1.090342 2.216329 3.379062 3.382906 7 H 3.379591 2.216334 1.090781 2.269016 3.383282 8 O 3.403935 3.504621 2.507238 1.217116 2.241379 9 O 1.216622 2.507369 3.504575 3.403283 2.241183 10 C 5.074014 4.820996 4.565106 4.647881 4.985043 11 C 4.432445 4.564524 4.619253 4.516926 4.429412 12 C 4.339847 4.836877 4.814481 4.287932 4.010040 13 C 4.936567 5.395435 5.016454 4.200004 4.197304 14 C 5.237528 5.303134 4.615553 3.982697 4.477575 15 C 5.428470 5.171918 4.574085 4.422711 5.012339 16 H 5.617590 5.146809 4.980520 5.349338 5.737220 17 H 4.488982 4.610811 4.953575 5.057813 4.802945 18 H 4.317188 5.102933 5.290557 4.673743 4.059650 19 H 4.616032 5.284783 4.885059 3.794210 3.649898 20 H 4.704986 4.710083 3.839708 3.089077 3.804037 21 H 6.199965 5.740010 4.987841 4.974849 5.777418 22 H 6.297231 6.364171 5.578901 4.874797 5.432864 23 H 5.992749 6.500830 6.139217 5.302043 5.251446 6 7 8 9 10 6 H 0.000000 7 H 2.760366 0.000000 8 O 4.564878 2.927458 0.000000 9 O 2.926924 4.565228 4.445754 0.000000 10 C 5.224639 4.736524 4.947547 5.720583 0.000000 11 C 4.994418 5.101553 4.959178 4.821768 1.449420 12 C 5.476778 5.440941 4.541529 4.650146 2.425076 13 C 6.206025 5.521660 4.040038 5.440800 2.878447 14 C 6.102853 4.830422 3.662426 6.013211 2.479459 15 C 5.758226 4.613343 4.395823 6.232005 1.343085 16 H 5.340994 5.013584 5.755632 6.248151 1.099700 17 H 4.828395 5.484261 5.691894 4.681329 2.186761 18 H 5.721109 6.064077 5.003042 4.344629 3.439973 19 H 6.206687 5.499431 3.505980 5.089091 3.816131 20 H 5.602589 4.023925 2.610999 5.615373 3.089502 21 H 6.273746 4.784983 4.844230 7.098325 2.136586 22 H 7.180709 5.693863 4.339422 7.074201 3.300679 23 H 7.283369 6.614677 5.053897 6.398932 3.468109 11 12 13 14 15 11 C 0.000000 12 C 1.342685 0.000000 13 C 2.479626 1.482985 0.000000 14 C 2.877965 2.530346 1.520918 0.000000 15 C 2.425557 2.817833 2.529835 1.483386 0.000000 16 H 2.185771 3.388971 3.970460 3.490873 2.140213 17 H 1.099693 2.139079 3.490271 3.971118 3.391027 18 H 2.136568 1.100801 2.197400 3.504971 3.917850 19 H 3.295923 2.135653 1.124183 2.163126 3.406946 20 H 3.463936 3.103409 2.170668 1.127701 2.121338 21 H 3.439991 3.916923 3.503243 2.198120 1.100330 22 H 3.819603 3.407544 2.163317 1.123394 2.136452 23 H 3.091894 2.115937 1.125993 2.172083 3.102952 16 17 18 19 20 16 H 0.000000 17 H 2.466522 0.000000 18 H 4.311589 2.502267 0.000000 19 H 4.911875 4.210218 2.447276 0.000000 20 H 4.036934 4.489485 3.970810 2.301444 0.000000 21 H 2.503752 4.313661 5.017194 4.317002 2.622521 22 H 4.214586 4.915015 4.316449 2.708490 1.804618 23 H 4.490206 4.035188 2.610514 1.805908 3.027521 21 22 23 21 H 0.000000 22 H 2.445040 0.000000 23 H 3.966661 2.306375 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.429839 -0.803842 0.123182 2 6 0 -2.389888 -0.340939 -1.300138 3 6 0 -1.858808 0.898600 -1.319984 4 6 0 -1.525354 1.280831 0.088626 5 8 0 -1.903736 0.220630 0.935815 6 1 0 -2.747297 -0.969056 -2.116578 7 1 0 -1.665682 1.570246 -2.157478 8 8 0 -1.018224 2.254413 0.614296 9 8 0 -2.801973 -1.817206 0.684232 10 6 0 2.417216 -0.699189 -1.373722 11 6 0 1.893888 -1.630871 -0.394481 12 6 0 1.812597 -1.285370 0.900441 13 6 0 2.263043 0.034216 1.405451 14 6 0 2.445574 1.098154 0.334045 15 6 0 2.694126 0.569112 -1.029322 16 1 0 2.585462 -1.077110 -2.392648 17 1 0 1.579854 -2.621720 -0.753542 18 1 0 1.428236 -1.982318 1.660897 19 1 0 1.526857 0.409925 2.167461 20 1 0 1.522030 1.743921 0.292074 21 1 0 3.094334 1.290627 -1.757317 22 1 0 3.294200 1.771418 0.631640 23 1 0 3.238141 -0.122844 1.946170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1376504 0.5004925 0.4547018 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 432.5888846937 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002360 0.001966 0.000722 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.952126492843E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9979 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 0.000068644 -0.000110791 0.000132751 2 6 0.000073744 -0.000031678 -0.000119096 3 6 -0.000390917 -0.000075069 0.000128878 4 6 -0.000029783 0.000092002 -0.000134991 5 8 0.000025407 0.000162069 0.000077994 6 1 0.000061548 -0.000097142 0.000125905 7 1 0.000191457 0.000133470 -0.000214007 8 8 -0.000081100 -0.000025588 -0.000023815 9 8 0.000028664 -0.000027940 0.000014117 10 6 0.000028430 0.000303204 -0.000087855 11 6 -0.000385596 -0.000158631 -0.000210435 12 6 0.000113794 -0.000066241 0.000251763 13 6 -0.000106668 0.000202790 -0.000007650 14 6 0.000174425 -0.000106182 -0.000001365 15 6 0.000355142 -0.000290091 0.000164860 16 1 -0.000073071 0.000042102 0.000085817 17 1 -0.000007555 0.000030034 -0.000055390 18 1 0.000014787 0.000033480 -0.000044460 19 1 -0.000116636 0.000081446 -0.000112895 20 1 0.000043488 -0.000129232 0.000008294 21 1 0.000001782 0.000020740 -0.000002880 22 1 -0.000025556 -0.000007893 -0.000005318 23 1 0.000035568 0.000025141 0.000029777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390917 RMS 0.000133963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001061564 RMS 0.000195102 Search for a saddle point. Step number 83 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 78 79 80 81 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05198 0.00063 0.00114 0.00362 0.01153 Eigenvalues --- 0.01526 0.02024 0.02208 0.02877 0.03233 Eigenvalues --- 0.03803 0.03910 0.04167 0.04667 0.04730 Eigenvalues --- 0.05263 0.05661 0.06488 0.06907 0.07965 Eigenvalues --- 0.07985 0.08672 0.09287 0.10342 0.11271 Eigenvalues --- 0.12082 0.12522 0.13890 0.14510 0.15424 Eigenvalues --- 0.17315 0.17879 0.21002 0.23031 0.24236 Eigenvalues --- 0.25156 0.29282 0.31477 0.31806 0.32250 Eigenvalues --- 0.32711 0.33056 0.35703 0.36145 0.36315 Eigenvalues --- 0.36498 0.37345 0.38178 0.39296 0.41004 Eigenvalues --- 0.41646 0.43562 0.45659 0.49079 0.55805 Eigenvalues --- 0.65065 0.74254 0.77872 0.84277 1.18513 Eigenvalues --- 1.20103 1.99117 8.68517 Eigenvectors required to have negative eigenvalues: D19 D20 D21 R10 D30 1 0.42484 0.36334 0.34211 -0.27129 0.18498 D31 D38 D39 D34 D40 1 0.18208 0.18081 0.16115 -0.15719 0.15620 RFO step: Lambda0=8.148971988D-06 Lambda=-9.63126068D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01167087 RMS(Int)= 0.00003468 Iteration 2 RMS(Cart)= 0.00006966 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82936 0.00008 0.00000 -0.00004 -0.00004 2.82933 R2 2.66358 0.00014 0.00000 -0.00014 -0.00014 2.66344 R3 2.29908 0.00003 0.00000 0.00000 0.00000 2.29908 R4 2.54861 0.00013 0.00000 0.00004 0.00004 2.54864 R5 2.06045 0.00004 0.00000 0.00001 0.00001 2.06046 R6 2.82921 -0.00001 0.00000 0.00005 0.00005 2.82926 R7 2.06128 -0.00030 0.00000 0.00065 0.00065 2.06193 R8 2.66239 -0.00004 0.00000 0.00009 0.00009 2.66247 R9 2.30002 -0.00003 0.00000 -0.00002 -0.00002 2.30000 R10 8.95073 -0.00002 0.00000 0.06738 0.06738 9.01811 R11 2.73901 -0.00018 0.00000 0.00022 0.00023 2.73923 R12 2.53806 -0.00021 0.00000 0.00014 0.00014 2.53821 R13 2.07813 0.00000 0.00000 0.00004 0.00004 2.07817 R14 2.53731 0.00019 0.00000 0.00003 0.00003 2.53733 R15 2.07812 0.00000 0.00000 0.00001 0.00001 2.07813 R16 2.80244 0.00006 0.00000 0.00001 0.00000 2.80244 R17 2.08021 0.00002 0.00000 -0.00006 -0.00006 2.08015 R18 2.87412 -0.00017 0.00000 0.00002 0.00001 2.87413 R19 2.12440 -0.00015 0.00000 -0.00013 -0.00013 2.12426 R20 2.12782 0.00000 0.00000 0.00009 0.00009 2.12791 R21 2.80319 -0.00005 0.00000 0.00002 0.00002 2.80322 R22 2.13105 0.00005 0.00000 -0.00006 -0.00006 2.13099 R23 2.12291 0.00000 0.00000 0.00002 0.00002 2.12293 R24 2.07932 0.00000 0.00000 -0.00002 -0.00002 2.07930 A1 1.88957 0.00003 0.00000 -0.00003 -0.00004 1.88953 A2 2.35191 -0.00002 0.00000 -0.00009 -0.00009 2.35182 A3 2.04171 -0.00001 0.00000 0.00012 0.00012 2.04183 A4 1.88457 -0.00006 0.00000 0.00011 0.00011 1.88468 A5 2.12348 0.00002 0.00000 -0.00010 -0.00010 2.12338 A6 2.27512 0.00005 0.00000 -0.00001 -0.00001 2.27511 A7 1.88442 0.00000 0.00000 -0.00013 -0.00013 1.88429 A8 2.27437 0.00042 0.00000 0.00036 0.00036 2.27473 A9 2.12439 -0.00043 0.00000 -0.00023 -0.00023 2.12415 A10 1.89001 0.00008 0.00000 0.00001 0.00001 1.89002 A11 2.35093 -0.00012 0.00000 0.00009 0.00009 2.35102 A12 2.04220 0.00005 0.00000 -0.00010 -0.00010 2.04210 A13 1.87602 -0.00005 0.00000 0.00002 0.00002 1.87605 A14 1.29797 0.00106 0.00000 -0.01049 -0.01049 1.28748 A15 1.67956 0.00060 0.00000 0.00168 0.00168 1.68124 A16 1.33635 -0.00067 0.00000 0.00095 0.00095 1.33730 A17 1.71451 0.00002 0.00000 -0.00295 -0.00295 1.71157 A18 2.10389 0.00002 0.00000 -0.00011 -0.00011 2.10379 A19 2.04915 -0.00007 0.00000 0.00005 0.00006 2.04921 A20 2.13007 0.00006 0.00000 0.00006 0.00006 2.13013 A21 2.10369 -0.00006 0.00000 -0.00002 -0.00003 2.10367 A22 2.05069 0.00003 0.00000 0.00007 0.00007 2.05076 A23 2.12876 0.00003 0.00000 -0.00002 -0.00002 2.12873 A24 2.14005 0.00001 0.00000 -0.00053 -0.00053 2.13952 A25 2.12289 0.00001 0.00000 0.00015 0.00015 2.12304 A26 2.01992 -0.00002 0.00000 0.00037 0.00037 2.02029 A27 2.00317 -0.00012 0.00000 -0.00044 -0.00045 2.00272 A28 1.90636 0.00004 0.00000 0.00067 0.00067 1.90703 A29 1.87806 0.00009 0.00000 -0.00029 -0.00029 1.87777 A30 1.89896 0.00000 0.00000 0.00046 0.00046 1.89942 A31 1.90915 0.00005 0.00000 -0.00041 -0.00041 1.90874 A32 1.86316 -0.00005 0.00000 0.00004 0.00004 1.86320 A33 2.00212 0.00005 0.00000 -0.00055 -0.00055 2.00157 A34 1.90553 0.00002 0.00000 0.00066 0.00066 1.90618 A35 1.90000 -0.00005 0.00000 -0.00048 -0.00048 1.89952 A36 1.88309 0.00001 0.00000 0.00021 0.00021 1.88331 A37 1.90778 -0.00006 0.00000 0.00007 0.00007 1.90785 A38 1.86014 0.00005 0.00000 0.00015 0.00015 1.86029 A39 2.13876 0.00005 0.00000 -0.00015 -0.00015 2.13861 A40 2.12298 -0.00001 0.00000 0.00014 0.00014 2.12312 A41 2.02102 -0.00003 0.00000 -0.00001 -0.00001 2.02101 D1 0.00380 -0.00009 0.00000 0.00093 0.00093 0.00473 D2 3.14130 0.00009 0.00000 0.00143 0.00143 -3.14046 D3 -3.14043 -0.00009 0.00000 0.00095 0.00095 -3.13948 D4 -0.00293 0.00008 0.00000 0.00144 0.00144 -0.00149 D5 -0.01389 0.00005 0.00000 -0.00133 -0.00133 -0.01522 D6 3.12980 0.00006 0.00000 -0.00134 -0.00134 3.12847 D7 0.00734 0.00008 0.00000 -0.00017 -0.00017 0.00717 D8 -3.13922 0.00021 0.00000 -0.00045 -0.00045 -3.13966 D9 -3.12968 -0.00012 0.00000 -0.00071 -0.00071 -3.13040 D10 0.00695 0.00001 0.00000 -0.00100 -0.00100 0.00595 D11 -0.01619 -0.00005 0.00000 -0.00065 -0.00065 -0.01684 D12 3.11512 0.00001 0.00000 -0.00089 -0.00089 3.11423 D13 3.12985 -0.00017 0.00000 -0.00040 -0.00040 3.12945 D14 -0.02202 -0.00011 0.00000 -0.00064 -0.00064 -0.02267 D15 -1.66758 -0.00072 0.00000 -0.00807 -0.00807 -1.67565 D16 1.46846 -0.00058 0.00000 -0.00838 -0.00838 1.46008 D17 0.01826 -0.00001 0.00000 0.00123 0.00123 0.01949 D18 -3.11513 -0.00005 0.00000 0.00142 0.00142 -3.11371 D19 0.13030 0.00031 0.00000 0.00019 0.00020 0.13050 D20 -1.96354 0.00042 0.00000 0.00067 0.00067 -1.96287 D21 2.20596 0.00038 0.00000 0.00003 0.00003 2.20598 D22 -1.48773 0.00032 0.00000 -0.00293 -0.00293 -1.49067 D23 1.66325 0.00033 0.00000 -0.00520 -0.00520 1.65805 D24 -0.12535 -0.00011 0.00000 -0.00085 -0.00085 -0.12620 D25 3.02564 -0.00010 0.00000 -0.00312 -0.00312 3.02252 D26 3.00396 -0.00001 0.00000 -0.00049 -0.00049 3.00346 D27 -0.12824 -0.00001 0.00000 -0.00276 -0.00276 -0.13100 D28 1.52410 0.00035 0.00000 0.00417 0.00417 1.52827 D29 -1.58495 0.00032 0.00000 0.00516 0.00516 -1.57979 D30 -0.03534 0.00004 0.00000 0.00158 0.00158 -0.03376 D31 3.13880 0.00001 0.00000 0.00257 0.00257 3.14137 D32 3.11912 -0.00006 0.00000 0.00120 0.00120 3.12033 D33 0.01007 -0.00009 0.00000 0.00220 0.00220 0.01227 D34 -0.01729 0.00006 0.00000 -0.00326 -0.00326 -0.02055 D35 -3.13003 0.00006 0.00000 -0.00286 -0.00286 -3.13289 D36 3.11448 0.00005 0.00000 -0.00089 -0.00089 3.11359 D37 0.00173 0.00006 0.00000 -0.00048 -0.00048 0.00125 D38 0.29162 0.00005 0.00000 0.00620 0.00620 0.29781 D39 2.42915 0.00000 0.00000 0.00700 0.00700 2.43615 D40 -1.83775 0.00000 0.00000 0.00724 0.00724 -1.83051 D41 -2.87724 0.00004 0.00000 0.00581 0.00581 -2.87143 D42 -0.73971 -0.00001 0.00000 0.00662 0.00662 -0.73309 D43 1.27658 -0.00001 0.00000 0.00685 0.00685 1.28343 D44 -0.41555 -0.00012 0.00000 -0.00512 -0.00512 -0.42067 D45 1.69996 -0.00007 0.00000 -0.00473 -0.00473 1.69523 D46 -2.55899 -0.00003 0.00000 -0.00446 -0.00446 -2.56345 D47 -2.55707 -0.00009 0.00000 -0.00604 -0.00604 -2.56311 D48 -0.44156 -0.00004 0.00000 -0.00565 -0.00565 -0.44721 D49 1.58267 0.00000 0.00000 -0.00538 -0.00538 1.57730 D50 1.69686 -0.00005 0.00000 -0.00612 -0.00612 1.69074 D51 -2.47082 0.00000 0.00000 -0.00572 -0.00573 -2.47654 D52 -0.44658 0.00004 0.00000 -0.00545 -0.00545 -0.45204 D53 0.30874 0.00011 0.00000 0.00152 0.00152 0.31026 D54 -2.86363 0.00014 0.00000 0.00058 0.00058 -2.86304 D55 -1.81902 0.00006 0.00000 0.00088 0.00088 -1.81814 D56 1.29180 0.00008 0.00000 -0.00005 -0.00005 1.29175 D57 2.44799 0.00003 0.00000 0.00056 0.00055 2.44854 D58 -0.72438 0.00006 0.00000 -0.00038 -0.00038 -0.72476 Item Value Threshold Converged? Maximum Force 0.001062 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.047244 0.001800 NO RMS Displacement 0.011699 0.001200 NO Predicted change in Energy=-7.670852D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788915 -0.927172 6.485659 2 6 0 -0.566077 -1.430562 6.875852 3 6 0 -1.190674 -0.453780 7.564854 4 6 0 -0.267378 0.722538 7.637974 5 8 0 0.932549 0.384274 6.981614 6 1 0 -0.906060 -2.429751 6.602189 7 1 0 -2.183495 -0.432466 8.016963 8 8 0 -0.342373 1.841733 8.110333 9 8 0 1.730240 -1.390768 5.869901 10 6 0 -2.624730 1.620734 3.731714 11 6 0 -1.285551 1.314457 3.269158 12 6 0 -0.257969 2.124560 3.570238 13 6 0 -0.427136 3.370882 4.355932 14 6 0 -1.732267 3.462406 5.131478 15 6 0 -2.836349 2.635530 4.585815 16 1 0 -3.447380 1.000342 3.347341 17 1 0 -1.152774 0.406017 2.663814 18 1 0 0.764733 1.913906 3.221818 19 1 0 0.430390 3.475123 5.075245 20 1 0 -1.553591 3.142105 6.197836 21 1 0 -3.845029 2.884115 4.948404 22 1 0 -2.056893 4.537211 5.169580 23 1 0 -0.357014 4.236860 3.639595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497216 0.000000 3 C 2.303808 1.348684 0.000000 4 C 2.272691 2.303451 1.497178 0.000000 5 O 1.409429 2.355991 2.355967 1.408921 0.000000 6 H 2.268097 1.090348 2.216346 3.379007 3.382777 7 H 3.380066 2.216838 1.091124 2.269179 3.383600 8 O 3.403852 3.504554 2.507297 1.217105 2.241343 9 O 1.216623 2.507308 3.504647 3.403325 2.241202 10 C 5.072377 4.840874 4.588364 4.650025 4.974426 11 C 4.435559 4.589227 4.646360 4.524776 4.423521 12 C 4.348415 4.864247 4.845073 4.302584 4.010413 13 C 4.948513 5.424312 5.050565 4.220314 4.202711 14 C 5.240091 5.323906 4.642322 3.991904 4.472041 15 C 5.426305 5.189557 4.596385 4.424345 5.001260 16 H 5.613426 5.163487 4.999461 5.347815 5.724619 17 H 4.489326 4.632332 4.976030 5.062250 4.795043 18 H 4.327236 5.129180 5.318977 4.689035 4.062512 19 H 4.636594 5.319856 4.925675 3.825073 3.666027 20 H 4.704167 4.726962 3.864044 3.095585 3.794843 21 H 6.193746 5.751783 5.003294 4.970491 5.762673 22 H 6.300013 6.383432 5.603362 4.883346 5.428363 23 H 6.006701 6.529680 6.172904 5.324051 5.260654 6 7 8 9 10 6 H 0.000000 7 H 2.760901 0.000000 8 O 4.564845 2.927530 0.000000 9 O 2.926740 4.565692 4.445708 0.000000 10 C 5.253559 4.772178 4.942701 5.710231 0.000000 11 C 5.027146 5.138064 4.960300 4.814259 1.449539 12 C 5.509491 5.478996 4.549678 4.647467 2.425175 13 C 6.238781 5.563579 4.054751 5.442396 2.877862 14 C 6.128876 4.868230 3.664964 6.007288 2.479433 15 C 5.783498 4.648828 4.390018 6.222032 1.343161 16 H 5.368229 5.045366 5.747617 6.236062 1.099719 17 H 4.859346 5.515582 5.690571 4.671102 2.186915 18 H 5.752027 6.098437 5.012831 4.343433 3.440116 19 H 6.243812 5.545751 3.532263 5.098821 3.818061 20 H 5.623911 4.059995 2.610682 5.606962 3.089283 21 H 6.293625 4.814193 4.832489 7.085717 2.136726 22 H 7.205231 5.728989 4.342028 7.069212 3.300870 23 H 7.315881 6.655823 5.071917 6.403208 3.463399 11 12 13 14 15 11 C 0.000000 12 C 1.342699 0.000000 13 C 2.479282 1.482987 0.000000 14 C 2.877755 2.529991 1.520926 0.000000 15 C 2.425653 2.817895 2.529407 1.483398 0.000000 16 H 2.185930 3.389085 3.969710 3.490920 2.140331 17 H 1.099697 2.139082 3.490020 3.970729 3.391053 18 H 2.136643 1.100768 2.197623 3.504235 3.917782 19 H 3.297708 2.136095 1.124112 2.163425 3.408232 20 H 3.462557 3.101340 2.171141 1.127669 2.121485 21 H 3.440148 3.917048 3.502850 2.198113 1.100318 22 H 3.820041 3.408065 2.162973 1.123405 2.136522 23 H 3.088663 2.115758 1.126043 2.171822 3.099466 16 17 18 19 20 16 H 0.000000 17 H 2.466911 0.000000 18 H 4.311873 2.502385 0.000000 19 H 4.913990 4.211985 2.446298 0.000000 20 H 4.037191 4.487332 3.967340 2.303757 0.000000 21 H 2.504022 4.313763 5.017201 4.317938 2.622656 22 H 4.214672 4.915593 4.317068 2.706198 1.804701 23 H 4.484509 4.032460 2.613230 1.805918 3.029007 21 22 23 21 H 0.000000 22 H 2.445215 0.000000 23 H 3.963476 2.306653 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427353 -0.810304 0.123606 2 6 0 -2.414346 -0.327363 -1.293523 3 6 0 -1.888932 0.914711 -1.305364 4 6 0 -1.532633 1.278752 0.102495 5 8 0 -1.892551 0.205486 0.941314 6 1 0 -2.783826 -0.945487 -2.112220 7 1 0 -1.712872 1.599121 -2.136712 8 8 0 -1.019855 2.246784 0.632889 9 8 0 -2.784591 -1.833427 0.676574 10 6 0 2.412777 -0.679514 -1.388030 11 6 0 1.899469 -1.623983 -0.415580 12 6 0 1.826751 -1.293480 0.883773 13 6 0 2.280915 0.020357 1.400317 14 6 0 2.448089 1.098025 0.340176 15 6 0 2.687480 0.585934 -1.031292 16 1 0 2.575077 -1.045354 -2.412336 17 1 0 1.583687 -2.610887 -0.783869 18 1 0 1.447680 -1.999148 1.638776 19 1 0 1.554364 0.384873 2.176770 20 1 0 1.521144 1.739675 0.313788 21 1 0 3.077854 1.317764 -1.754296 22 1 0 3.296108 1.771764 0.638470 23 1 0 3.263448 -0.141869 1.925945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1365789 0.4992696 0.4534488 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 432.3937448465 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005169 -0.002298 -0.001148 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.952125505891E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9979 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 0.000081464 -0.000129937 0.000163259 2 6 0.000001372 -0.000057222 -0.000081538 3 6 -0.000540861 -0.000033487 0.000172165 4 6 -0.000014396 0.000092179 -0.000154333 5 8 0.000002500 0.000209188 0.000060397 6 1 0.000049278 -0.000087210 0.000108231 7 1 0.000416590 0.000097452 -0.000312018 8 8 -0.000080773 -0.000024066 -0.000004430 9 8 0.000036324 -0.000029627 0.000020388 10 6 0.000071995 0.000388389 -0.000118074 11 6 -0.000429196 -0.000227634 -0.000085240 12 6 0.000084914 -0.000058445 0.000219410 13 6 -0.000115770 0.000234805 0.000011773 14 6 0.000200099 -0.000072169 -0.000028154 15 6 0.000367155 -0.000401955 0.000145389 16 1 -0.000048419 0.000037325 0.000118592 17 1 -0.000026068 0.000051731 -0.000069705 18 1 0.000009756 0.000051470 -0.000073183 19 1 -0.000142534 0.000050659 -0.000092826 20 1 0.000070233 -0.000146107 -0.000004154 21 1 -0.000007947 0.000043013 -0.000051610 22 1 -0.000045458 -0.000014492 0.000020933 23 1 0.000059741 0.000026141 0.000034728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540861 RMS 0.000160801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028404 RMS 0.000200927 Search for a saddle point. Step number 84 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 68 69 74 75 76 77 78 79 80 81 82 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04945 0.00038 0.00110 0.00396 0.01125 Eigenvalues --- 0.01522 0.02021 0.02203 0.02876 0.03226 Eigenvalues --- 0.03800 0.03910 0.04166 0.04667 0.04728 Eigenvalues --- 0.05254 0.05654 0.06482 0.06896 0.07964 Eigenvalues --- 0.07985 0.08672 0.09285 0.10341 0.11251 Eigenvalues --- 0.12081 0.12513 0.13889 0.14504 0.15418 Eigenvalues --- 0.17304 0.17879 0.20983 0.23007 0.24226 Eigenvalues --- 0.25152 0.29281 0.31477 0.31803 0.32246 Eigenvalues --- 0.32709 0.33056 0.35700 0.36145 0.36313 Eigenvalues --- 0.36494 0.37345 0.38176 0.39288 0.40997 Eigenvalues --- 0.41638 0.43556 0.45647 0.49070 0.55773 Eigenvalues --- 0.65046 0.74243 0.77868 0.84262 1.18513 Eigenvalues --- 1.20102 1.99097 8.68474 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D38 D30 1 -0.46439 -0.39892 -0.37138 -0.18211 -0.18160 D31 D39 A15 D40 R7 1 -0.17534 -0.15918 0.15689 -0.15506 0.15061 RFO step: Lambda0=9.265862906D-06 Lambda=-8.42042821D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01586378 RMS(Int)= 0.00006841 Iteration 2 RMS(Cart)= 0.00013123 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82933 0.00010 0.00000 -0.00001 -0.00001 2.82932 R2 2.66344 0.00017 0.00000 0.00004 0.00004 2.66347 R3 2.29908 0.00003 0.00000 -0.00001 -0.00001 2.29907 R4 2.54864 0.00008 0.00000 -0.00007 -0.00007 2.54857 R5 2.06046 0.00004 0.00000 0.00002 0.00002 2.06048 R6 2.82926 -0.00001 0.00000 -0.00005 -0.00005 2.82920 R7 2.06193 -0.00054 0.00000 0.00080 0.00080 2.06273 R8 2.66247 -0.00007 0.00000 0.00006 0.00006 2.66253 R9 2.30000 -0.00002 0.00000 0.00000 0.00000 2.29999 R10 9.01811 -0.00005 0.00000 -0.06792 -0.06792 8.95019 R11 2.73923 -0.00028 0.00000 0.00011 0.00011 2.73934 R12 2.53821 -0.00031 0.00000 0.00005 0.00005 2.53825 R13 2.07817 -0.00003 0.00000 0.00010 0.00010 2.07827 R14 2.53733 0.00018 0.00000 -0.00002 -0.00002 2.53731 R15 2.07813 -0.00001 0.00000 0.00009 0.00009 2.07822 R16 2.80244 0.00007 0.00000 -0.00020 -0.00020 2.80224 R17 2.08015 0.00002 0.00000 0.00006 0.00006 2.08021 R18 2.87413 -0.00020 0.00000 0.00003 0.00003 2.87416 R19 2.12426 -0.00016 0.00000 0.00000 0.00000 2.12427 R20 2.12791 0.00000 0.00000 0.00000 0.00000 2.12791 R21 2.80322 -0.00003 0.00000 -0.00020 -0.00020 2.80302 R22 2.13099 0.00005 0.00000 0.00003 0.00003 2.13102 R23 2.12293 0.00000 0.00000 0.00009 0.00009 2.12302 R24 2.07930 0.00000 0.00000 0.00005 0.00005 2.07935 A1 1.88953 0.00004 0.00000 0.00003 0.00003 1.88956 A2 2.35182 -0.00002 0.00000 0.00000 0.00000 2.35182 A3 2.04183 -0.00001 0.00000 -0.00003 -0.00003 2.04180 A4 1.88468 -0.00009 0.00000 0.00005 0.00005 1.88473 A5 2.12338 0.00004 0.00000 -0.00007 -0.00007 2.12331 A6 2.27511 0.00005 0.00000 0.00003 0.00003 2.27514 A7 1.88429 0.00004 0.00000 -0.00007 -0.00007 1.88423 A8 2.27473 0.00036 0.00000 0.00095 0.00095 2.27568 A9 2.12415 -0.00040 0.00000 -0.00088 -0.00088 2.12327 A10 1.89002 0.00007 0.00000 0.00011 0.00011 1.89013 A11 2.35102 -0.00012 0.00000 -0.00017 -0.00017 2.35085 A12 2.04210 0.00006 0.00000 0.00007 0.00007 2.04217 A13 1.87605 -0.00006 0.00000 -0.00013 -0.00013 1.87591 A14 1.28748 0.00103 0.00000 0.00726 0.00726 1.29474 A15 1.68124 0.00059 0.00000 0.00755 0.00754 1.68878 A16 1.33730 -0.00069 0.00000 -0.01189 -0.01188 1.32542 A17 1.71157 0.00003 0.00000 0.00508 0.00508 1.71664 A18 2.10379 0.00004 0.00000 -0.00007 -0.00007 2.10372 A19 2.04921 -0.00008 0.00000 0.00002 0.00001 2.04922 A20 2.13013 0.00005 0.00000 0.00004 0.00005 2.13018 A21 2.10367 -0.00006 0.00000 0.00023 0.00022 2.10389 A22 2.05076 0.00002 0.00000 -0.00011 -0.00011 2.05065 A23 2.12873 0.00004 0.00000 -0.00011 -0.00011 2.12863 A24 2.13952 0.00001 0.00000 0.00048 0.00048 2.14000 A25 2.12304 0.00001 0.00000 -0.00023 -0.00023 2.12281 A26 2.02029 -0.00002 0.00000 -0.00026 -0.00026 2.02003 A27 2.00272 -0.00014 0.00000 0.00062 0.00062 2.00333 A28 1.90703 0.00004 0.00000 -0.00042 -0.00042 1.90661 A29 1.87777 0.00009 0.00000 0.00011 0.00011 1.87788 A30 1.89942 0.00000 0.00000 -0.00001 -0.00001 1.89941 A31 1.90874 0.00006 0.00000 -0.00005 -0.00005 1.90869 A32 1.86320 -0.00005 0.00000 -0.00032 -0.00032 1.86288 A33 2.00157 0.00004 0.00000 0.00090 0.00089 2.00246 A34 1.90618 0.00000 0.00000 -0.00019 -0.00019 1.90600 A35 1.89952 -0.00003 0.00000 -0.00013 -0.00013 1.89939 A36 1.88331 0.00001 0.00000 0.00001 0.00001 1.88332 A37 1.90785 -0.00006 0.00000 -0.00056 -0.00055 1.90729 A38 1.86029 0.00005 0.00000 -0.00010 -0.00010 1.86018 A39 2.13861 0.00006 0.00000 0.00044 0.00043 2.13904 A40 2.12312 -0.00003 0.00000 0.00004 0.00005 2.12316 A41 2.02101 -0.00002 0.00000 -0.00048 -0.00048 2.02053 D1 0.00473 -0.00011 0.00000 0.00008 0.00008 0.00482 D2 -3.14046 0.00007 0.00000 0.00071 0.00071 -3.13975 D3 -3.13948 -0.00010 0.00000 -0.00038 -0.00038 -3.13986 D4 -0.00149 0.00008 0.00000 0.00025 0.00025 -0.00124 D5 -0.01522 0.00007 0.00000 -0.00039 -0.00039 -0.01561 D6 3.12847 0.00007 0.00000 -0.00003 -0.00003 3.12844 D7 0.00717 0.00009 0.00000 0.00025 0.00025 0.00742 D8 -3.13966 0.00023 0.00000 0.00162 0.00162 -3.13804 D9 -3.13040 -0.00011 0.00000 -0.00046 -0.00046 -3.13085 D10 0.00595 0.00003 0.00000 0.00091 0.00091 0.00687 D11 -0.01684 -0.00005 0.00000 -0.00050 -0.00050 -0.01734 D12 3.11423 0.00001 0.00000 -0.00019 -0.00019 3.11403 D13 3.12945 -0.00017 0.00000 -0.00173 -0.00173 3.12772 D14 -0.02267 -0.00011 0.00000 -0.00143 -0.00143 -0.02410 D15 -1.67565 -0.00073 0.00000 0.01215 0.01215 -1.66350 D16 1.46008 -0.00058 0.00000 0.01368 0.01368 1.47377 D17 0.01949 -0.00002 0.00000 0.00054 0.00054 0.02003 D18 -3.11371 -0.00007 0.00000 0.00030 0.00030 -3.11341 D19 0.13050 0.00033 0.00000 -0.01266 -0.01269 0.11780 D20 -1.96287 0.00041 0.00000 -0.01110 -0.01109 -1.97397 D21 2.20598 0.00038 0.00000 -0.00991 -0.00989 2.19609 D22 -1.49067 0.00033 0.00000 0.01243 0.01244 -1.47823 D23 1.65805 0.00036 0.00000 0.01217 0.01217 1.67022 D24 -0.12620 -0.00013 0.00000 0.00301 0.00301 -0.12319 D25 3.02252 -0.00010 0.00000 0.00275 0.00274 3.02526 D26 3.00346 -0.00001 0.00000 0.00239 0.00239 3.00585 D27 -0.13100 0.00002 0.00000 0.00212 0.00212 -0.12888 D28 1.52827 0.00032 0.00000 0.00143 0.00143 1.52970 D29 -1.57979 0.00029 0.00000 0.00142 0.00142 -1.57837 D30 -0.03376 0.00005 0.00000 -0.00051 -0.00051 -0.03427 D31 3.14137 0.00002 0.00000 -0.00052 -0.00052 3.14084 D32 3.12033 -0.00008 0.00000 0.00014 0.00014 3.12047 D33 0.01227 -0.00011 0.00000 0.00013 0.00013 0.01240 D34 -0.02055 0.00008 0.00000 0.00003 0.00003 -0.02052 D35 -3.13289 0.00008 0.00000 0.00034 0.00034 -3.13255 D36 3.11359 0.00005 0.00000 0.00030 0.00030 3.11390 D37 0.00125 0.00005 0.00000 0.00062 0.00062 0.00187 D38 0.29781 0.00003 0.00000 -0.00504 -0.00505 0.29277 D39 2.43615 -0.00003 0.00000 -0.00494 -0.00494 2.43120 D40 -1.83051 -0.00002 0.00000 -0.00548 -0.00548 -1.83599 D41 -2.87143 0.00003 0.00000 -0.00535 -0.00535 -2.87677 D42 -0.73309 -0.00003 0.00000 -0.00525 -0.00525 -0.73834 D43 1.28343 -0.00002 0.00000 -0.00578 -0.00578 1.27765 D44 -0.42067 -0.00011 0.00000 0.00694 0.00694 -0.41373 D45 1.69523 -0.00007 0.00000 0.00743 0.00743 1.70266 D46 -2.56345 -0.00003 0.00000 0.00713 0.00713 -2.55632 D47 -2.56311 -0.00007 0.00000 0.00706 0.00706 -2.55605 D48 -0.44721 -0.00003 0.00000 0.00755 0.00755 -0.43966 D49 1.57730 0.00001 0.00000 0.00726 0.00726 1.58455 D50 1.69074 -0.00004 0.00000 0.00748 0.00748 1.69822 D51 -2.47654 0.00000 0.00000 0.00797 0.00796 -2.46858 D52 -0.45204 0.00004 0.00000 0.00767 0.00767 -0.44437 D53 0.31026 0.00012 0.00000 -0.00448 -0.00448 0.30577 D54 -2.86304 0.00015 0.00000 -0.00446 -0.00446 -2.86751 D55 -1.81814 0.00009 0.00000 -0.00485 -0.00485 -1.82298 D56 1.29175 0.00011 0.00000 -0.00483 -0.00483 1.28692 D57 2.44854 0.00006 0.00000 -0.00444 -0.00444 2.44410 D58 -0.72476 0.00008 0.00000 -0.00442 -0.00442 -0.72918 Item Value Threshold Converged? Maximum Force 0.001028 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.072055 0.001800 NO RMS Displacement 0.015802 0.001200 NO Predicted change in Energy= 3.933972D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786626 -0.928708 6.484274 2 6 0 -0.577792 -1.413417 6.865145 3 6 0 -1.192459 -0.429363 7.552657 4 6 0 -0.252929 0.733465 7.633753 5 8 0 0.946194 0.379392 6.984231 6 1 0 -0.930168 -2.407230 6.587570 7 1 0 -2.187295 -0.394336 8.000486 8 8 0 -0.314962 1.852625 8.108067 9 8 0 1.725001 -1.404538 5.873376 10 6 0 -2.621913 1.610630 3.731627 11 6 0 -1.281881 1.312678 3.265940 12 6 0 -0.257024 2.124517 3.571548 13 6 0 -0.429345 3.364909 4.365699 14 6 0 -1.736655 3.450860 5.138234 15 6 0 -2.837129 2.621009 4.590093 16 1 0 -3.442227 0.988164 3.345460 17 1 0 -1.146147 0.408680 2.654544 18 1 0 0.766016 1.919956 3.220404 19 1 0 0.426156 3.464081 5.088135 20 1 0 -1.559031 3.130557 6.204784 21 1 0 -3.846518 2.863663 4.954798 22 1 0 -2.065301 4.524490 5.176424 23 1 0 -0.357129 4.236209 3.656057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497212 0.000000 3 C 2.303816 1.348647 0.000000 4 C 2.272619 2.303344 1.497151 0.000000 5 O 1.409449 2.356030 2.356062 1.408951 0.000000 6 H 2.268057 1.090358 2.216336 3.378922 3.382800 7 H 3.380630 2.217661 1.091548 2.268964 3.383812 8 O 3.403824 3.504421 2.507180 1.217104 2.241414 9 O 1.216617 2.507298 3.504643 3.403262 2.241193 10 C 5.063936 4.810637 4.561270 4.648451 4.982647 11 C 4.433983 4.569640 4.628028 4.524601 4.434076 12 C 4.346879 4.844342 4.821469 4.293781 4.017412 13 C 4.939848 5.394596 5.013536 4.199500 4.202634 14 C 5.230621 5.290215 4.602360 3.976594 4.476528 15 C 5.414796 5.153354 4.559220 4.416421 5.007022 16 H 5.604440 5.134273 4.977082 5.350322 5.733192 17 H 4.493445 4.623011 4.969504 5.069107 4.808840 18 H 4.332223 5.118724 5.303144 4.682271 4.070896 19 H 4.623391 5.287312 4.883921 3.794416 3.657995 20 H 4.696579 4.695381 3.824155 3.081218 3.801657 21 H 6.179595 5.712040 4.963559 4.962703 5.767173 22 H 6.291369 6.350055 5.563182 4.867754 5.433148 23 H 5.998613 6.501170 6.135864 5.301146 5.258368 6 7 8 9 10 6 H 0.000000 7 H 2.761963 0.000000 8 O 4.564729 2.926780 0.000000 9 O 2.926668 4.566307 4.445718 0.000000 10 C 5.211680 4.736237 4.953162 5.707363 0.000000 11 C 4.999464 5.113668 4.967159 4.819058 1.449595 12 C 5.485093 5.448491 4.545029 4.656293 2.425367 13 C 6.205250 5.516702 4.037996 5.446276 2.878698 14 C 6.088367 4.814676 3.659983 6.008193 2.479652 15 C 5.736688 4.598409 4.396348 6.218108 1.343186 16 H 5.324511 5.015519 5.762769 6.230218 1.099773 17 H 4.841972 5.505263 5.702347 4.678902 2.186933 18 H 5.739285 6.076774 5.006226 4.360066 3.440217 19 H 6.209687 5.495389 3.502290 5.099711 3.816559 20 H 5.586508 4.005513 2.608314 5.609080 3.091344 21 H 6.241262 4.758550 4.841197 7.078357 2.136796 22 H 7.164398 5.673188 4.335560 7.071457 3.299672 23 H 7.284053 6.607990 5.050114 6.408572 3.468231 11 12 13 14 15 11 C 0.000000 12 C 1.342688 0.000000 13 C 2.479504 1.482883 0.000000 14 C 2.878215 2.530414 1.520940 0.000000 15 C 2.425676 2.817957 2.530053 1.483292 0.000000 16 H 2.186029 3.389384 3.970801 3.491115 2.140429 17 H 1.099746 2.139050 3.490150 3.971432 3.391190 18 H 2.136525 1.100799 2.197379 3.505010 3.917930 19 H 3.296410 2.135697 1.124114 2.163431 3.407029 20 H 3.466742 3.105040 2.171025 1.127686 2.121415 21 H 3.440226 3.917165 3.503621 2.197720 1.100343 22 H 3.818302 3.406664 2.162927 1.123453 2.136058 23 H 3.091018 2.115752 1.126042 2.171800 3.103498 16 17 18 19 20 16 H 0.000000 17 H 2.466809 0.000000 18 H 4.311981 2.502103 0.000000 19 H 4.912379 4.210698 2.447090 0.000000 20 H 4.038812 4.492582 3.972144 2.301980 0.000000 21 H 2.504179 4.313943 5.017387 4.316714 2.620361 22 H 4.213544 4.913717 4.315781 2.709173 1.804684 23 H 4.490445 4.034298 2.610800 1.805703 3.027053 21 22 23 21 H 0.000000 22 H 2.445445 0.000000 23 H 3.968180 2.304880 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.426119 -0.807839 0.122533 2 6 0 -2.384779 -0.344486 -1.300576 3 6 0 -1.857561 0.896699 -1.319292 4 6 0 -1.528024 1.279544 0.090067 5 8 0 -1.906103 0.218568 0.936547 6 1 0 -2.739602 -0.973266 -2.117655 7 1 0 -1.665164 1.570856 -2.155936 8 8 0 -1.024089 2.254190 0.616810 9 8 0 -2.795781 -1.822721 0.682462 10 6 0 2.411533 -0.708712 -1.371037 11 6 0 1.901061 -1.634722 -0.379448 12 6 0 1.822657 -1.276542 0.912206 13 6 0 2.267303 0.050626 1.401958 14 6 0 2.438122 1.105221 0.319411 15 6 0 2.681018 0.564965 -1.040472 16 1 0 2.576677 -1.095360 -2.387272 17 1 0 1.591904 -2.631243 -0.727022 18 1 0 1.445859 -1.968216 1.681211 19 1 0 1.533189 0.429084 2.164504 20 1 0 1.511784 1.746932 0.277196 21 1 0 3.069623 1.283049 -1.778101 22 1 0 3.285942 1.784526 0.605578 23 1 0 3.246312 -0.095179 1.938849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358943 0.5011763 0.4550586 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 432.6083657838 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007193 0.001911 0.000162 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.952099105996E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9979 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 0.000085091 -0.000132465 0.000169716 2 6 -0.000034574 -0.000116693 -0.000051821 3 6 -0.000746536 0.000026030 0.000375265 4 6 0.000043173 0.000087987 -0.000140278 5 8 -0.000056920 0.000228336 0.000044378 6 1 0.000038924 -0.000075080 0.000092690 7 1 0.000656782 0.000021243 -0.000509672 8 8 -0.000078359 0.000002424 0.000000243 9 8 0.000040556 -0.000030672 0.000005555 10 6 0.000130333 0.000467930 -0.000155567 11 6 -0.000487566 -0.000274989 -0.000032182 12 6 0.000051318 -0.000075878 0.000152498 13 6 -0.000138040 0.000247370 0.000005777 14 6 0.000224830 -0.000012633 -0.000013248 15 6 0.000360305 -0.000506511 0.000127546 16 1 -0.000018852 0.000056958 0.000137358 17 1 -0.000030433 0.000074053 -0.000061277 18 1 0.000014561 0.000043023 -0.000057265 19 1 -0.000117309 0.000061465 -0.000062551 20 1 0.000072962 -0.000132443 -0.000014127 21 1 -0.000019280 0.000031342 -0.000073890 22 1 -0.000038860 -0.000009732 0.000040158 23 1 0.000047894 0.000018935 0.000020694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746536 RMS 0.000201739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001060783 RMS 0.000207346 Search for a saddle point. Step number 85 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 78 79 80 81 82 83 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03882 0.00040 0.00112 0.00277 0.01097 Eigenvalues --- 0.01519 0.02020 0.02188 0.02870 0.03214 Eigenvalues --- 0.03799 0.03905 0.04162 0.04668 0.04721 Eigenvalues --- 0.05251 0.05648 0.06479 0.06882 0.07965 Eigenvalues --- 0.07983 0.08671 0.09283 0.10342 0.11207 Eigenvalues --- 0.12080 0.12484 0.13888 0.14497 0.15397 Eigenvalues --- 0.17280 0.17876 0.20994 0.23021 0.24217 Eigenvalues --- 0.25149 0.29280 0.31478 0.31799 0.32242 Eigenvalues --- 0.32710 0.33057 0.35701 0.36145 0.36315 Eigenvalues --- 0.36493 0.37340 0.38173 0.39295 0.40995 Eigenvalues --- 0.41642 0.43562 0.45668 0.49096 0.55824 Eigenvalues --- 0.65056 0.74255 0.77871 0.84273 1.18513 Eigenvalues --- 1.20103 1.99079 8.68376 Eigenvectors required to have negative eigenvalues: D19 D38 D39 D20 D40 1 0.27896 0.24135 0.23661 0.23546 0.23101 D31 D21 D34 D30 D56 1 0.22904 0.22575 -0.22127 0.22052 -0.20215 RFO step: Lambda0=1.204630438D-05 Lambda=-1.74166882D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02530338 RMS(Int)= 0.00016608 Iteration 2 RMS(Cart)= 0.00034148 RMS(Int)= 0.00002048 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82932 0.00011 0.00000 0.00005 0.00005 2.82937 R2 2.66347 0.00018 0.00000 0.00002 0.00002 2.66349 R3 2.29907 0.00004 0.00000 0.00001 0.00001 2.29908 R4 2.54857 0.00008 0.00000 -0.00005 -0.00005 2.54853 R5 2.06048 0.00003 0.00000 -0.00002 -0.00002 2.06046 R6 2.82920 0.00002 0.00000 -0.00016 -0.00016 2.82905 R7 2.06273 -0.00085 0.00000 -0.00067 -0.00067 2.06206 R8 2.66253 -0.00010 0.00000 0.00009 0.00009 2.66262 R9 2.29999 0.00001 0.00000 -0.00003 -0.00003 2.29996 R10 8.95019 -0.00002 0.00000 0.05694 0.05694 9.00713 R11 2.73934 -0.00037 0.00000 0.00006 0.00005 2.73939 R12 2.53825 -0.00037 0.00000 -0.00004 -0.00005 2.53820 R13 2.07827 -0.00007 0.00000 -0.00013 -0.00013 2.07814 R14 2.53731 0.00016 0.00000 0.00001 0.00002 2.53733 R15 2.07822 -0.00003 0.00000 -0.00007 -0.00007 2.07815 R16 2.80224 0.00011 0.00000 0.00022 0.00023 2.80247 R17 2.08021 0.00002 0.00000 -0.00003 -0.00003 2.08018 R18 2.87416 -0.00020 0.00000 -0.00006 -0.00005 2.87411 R19 2.12427 -0.00012 0.00000 -0.00003 -0.00003 2.12424 R20 2.12791 0.00000 0.00000 -0.00020 -0.00020 2.12771 R21 2.80302 0.00003 0.00000 0.00005 0.00005 2.80307 R22 2.13102 0.00004 0.00000 0.00017 0.00017 2.13118 R23 2.12302 0.00000 0.00000 -0.00026 -0.00026 2.12276 R24 2.07935 0.00000 0.00000 -0.00009 -0.00009 2.07926 A1 1.88956 0.00004 0.00000 0.00000 0.00000 1.88957 A2 2.35182 -0.00002 0.00000 0.00006 0.00006 2.35188 A3 2.04180 -0.00001 0.00000 -0.00006 -0.00006 2.04174 A4 1.88473 -0.00011 0.00000 -0.00014 -0.00014 1.88459 A5 2.12331 0.00005 0.00000 0.00019 0.00019 2.12350 A6 2.27514 0.00006 0.00000 -0.00006 -0.00006 2.27508 A7 1.88423 0.00007 0.00000 0.00024 0.00024 1.88447 A8 2.27568 0.00028 0.00000 -0.00163 -0.00163 2.27405 A9 2.12327 -0.00035 0.00000 0.00138 0.00138 2.12466 A10 1.89013 0.00004 0.00000 -0.00015 -0.00015 1.88998 A11 2.35085 -0.00011 0.00000 0.00025 0.00025 2.35110 A12 2.04217 0.00006 0.00000 -0.00010 -0.00010 2.04207 A13 1.87591 -0.00004 0.00000 0.00008 0.00008 1.87599 A14 1.29474 0.00106 0.00000 -0.00301 -0.00301 1.29173 A15 1.68878 0.00058 0.00000 -0.01825 -0.01830 1.67049 A16 1.32542 -0.00065 0.00000 0.02697 0.02700 1.35242 A17 1.71664 0.00000 0.00000 -0.00859 -0.00862 1.70802 A18 2.10372 0.00007 0.00000 -0.00033 -0.00029 2.10343 A19 2.04922 -0.00010 0.00000 0.00022 0.00016 2.04938 A20 2.13018 0.00003 0.00000 0.00010 0.00012 2.13030 A21 2.10389 -0.00007 0.00000 -0.00010 -0.00013 2.10376 A22 2.05065 0.00002 0.00000 -0.00019 -0.00018 2.05047 A23 2.12863 0.00004 0.00000 0.00026 0.00028 2.12890 A24 2.14000 0.00002 0.00000 -0.00006 -0.00007 2.13993 A25 2.12281 0.00001 0.00000 0.00004 0.00004 2.12285 A26 2.02003 -0.00002 0.00000 0.00005 0.00006 2.02008 A27 2.00333 -0.00014 0.00000 -0.00097 -0.00097 2.00237 A28 1.90661 0.00005 0.00000 -0.00039 -0.00039 1.90622 A29 1.87788 0.00008 0.00000 0.00079 0.00079 1.87867 A30 1.89941 -0.00001 0.00000 -0.00063 -0.00063 1.89878 A31 1.90869 0.00007 0.00000 0.00097 0.00097 1.90966 A32 1.86288 -0.00005 0.00000 0.00032 0.00032 1.86320 A33 2.00246 -0.00001 0.00000 -0.00073 -0.00075 2.00172 A34 1.90600 0.00001 0.00000 -0.00066 -0.00065 1.90534 A35 1.89939 -0.00001 0.00000 0.00088 0.00089 1.90028 A36 1.88332 0.00003 0.00000 -0.00083 -0.00082 1.88250 A37 1.90729 -0.00004 0.00000 0.00104 0.00104 1.90834 A38 1.86018 0.00003 0.00000 0.00035 0.00034 1.86053 A39 2.13904 0.00007 0.00000 -0.00077 -0.00081 2.13824 A40 2.12316 -0.00007 0.00000 0.00001 0.00003 2.12319 A41 2.02053 0.00000 0.00000 0.00079 0.00081 2.02134 D1 0.00482 -0.00010 0.00000 -0.00196 -0.00195 0.00286 D2 -3.13975 0.00005 0.00000 -0.00309 -0.00309 3.14035 D3 -3.13986 -0.00008 0.00000 -0.00226 -0.00226 3.14107 D4 -0.00124 0.00008 0.00000 -0.00339 -0.00339 -0.00463 D5 -0.01561 0.00008 0.00000 0.00237 0.00237 -0.01324 D6 3.12844 0.00006 0.00000 0.00261 0.00261 3.13105 D7 0.00742 0.00008 0.00000 0.00073 0.00073 0.00815 D8 -3.13804 0.00019 0.00000 -0.00067 -0.00067 -3.13871 D9 -3.13085 -0.00009 0.00000 0.00199 0.00199 -3.12886 D10 0.00687 0.00002 0.00000 0.00059 0.00059 0.00746 D11 -0.01734 -0.00003 0.00000 0.00073 0.00073 -0.01661 D12 3.11403 0.00000 0.00000 0.00114 0.00114 3.11517 D13 3.12772 -0.00013 0.00000 0.00199 0.00199 3.12971 D14 -0.02410 -0.00010 0.00000 0.00240 0.00240 -0.02169 D15 -1.66350 -0.00071 0.00000 -0.01598 -0.01598 -1.67948 D16 1.47377 -0.00058 0.00000 -0.01755 -0.01755 1.45622 D17 0.02003 -0.00003 0.00000 -0.00194 -0.00194 0.01808 D18 -3.11341 -0.00006 0.00000 -0.00227 -0.00227 -3.11569 D19 0.11780 0.00034 0.00000 0.02650 0.02635 0.14415 D20 -1.97397 0.00039 0.00000 0.02300 0.02308 -1.95089 D21 2.19609 0.00037 0.00000 0.02060 0.02068 2.21677 D22 -1.47823 0.00028 0.00000 -0.02573 -0.02570 -1.50393 D23 1.67022 0.00033 0.00000 -0.02179 -0.02176 1.64846 D24 -0.12319 -0.00014 0.00000 -0.00496 -0.00496 -0.12815 D25 3.02526 -0.00010 0.00000 -0.00101 -0.00102 3.02424 D26 3.00585 -0.00002 0.00000 -0.00566 -0.00567 3.00018 D27 -0.12888 0.00002 0.00000 -0.00172 -0.00173 -0.13061 D28 1.52970 0.00034 0.00000 -0.00963 -0.00962 1.52007 D29 -1.57837 0.00030 0.00000 -0.01078 -0.01078 -1.58915 D30 -0.03427 0.00006 0.00000 -0.00398 -0.00398 -0.03825 D31 3.14084 0.00002 0.00000 -0.00513 -0.00513 3.13571 D32 3.12047 -0.00007 0.00000 -0.00324 -0.00324 3.11723 D33 0.01240 -0.00011 0.00000 -0.00439 -0.00439 0.00801 D34 -0.02052 0.00008 0.00000 0.00697 0.00697 -0.01356 D35 -3.13255 0.00008 0.00000 0.00566 0.00566 -3.12689 D36 3.11390 0.00004 0.00000 0.00284 0.00285 3.11674 D37 0.00187 0.00004 0.00000 0.00154 0.00154 0.00341 D38 0.29277 0.00004 0.00000 -0.00044 -0.00045 0.29232 D39 2.43120 -0.00003 0.00000 -0.00225 -0.00225 2.42895 D40 -1.83599 -0.00001 0.00000 -0.00164 -0.00164 -1.83763 D41 -2.87677 0.00004 0.00000 0.00079 0.00079 -2.87598 D42 -0.73834 -0.00003 0.00000 -0.00101 -0.00101 -0.73935 D43 1.27765 -0.00001 0.00000 -0.00041 -0.00041 1.27724 D44 -0.41373 -0.00010 0.00000 -0.00767 -0.00767 -0.42140 D45 1.70266 -0.00007 0.00000 -0.00973 -0.00974 1.69292 D46 -2.55632 -0.00003 0.00000 -0.00919 -0.00919 -2.56551 D47 -2.55605 -0.00007 0.00000 -0.00600 -0.00600 -2.56205 D48 -0.43966 -0.00003 0.00000 -0.00807 -0.00807 -0.44772 D49 1.58455 0.00000 0.00000 -0.00752 -0.00752 1.57703 D50 1.69822 -0.00004 0.00000 -0.00657 -0.00658 1.69165 D51 -2.46858 -0.00001 0.00000 -0.00864 -0.00864 -2.47722 D52 -0.44437 0.00003 0.00000 -0.00810 -0.00810 -0.45246 D53 0.30577 0.00011 0.00000 0.01012 0.01012 0.31589 D54 -2.86751 0.00015 0.00000 0.01120 0.01120 -2.85631 D55 -1.82298 0.00008 0.00000 0.01207 0.01207 -1.81091 D56 1.28692 0.00012 0.00000 0.01315 0.01315 1.30007 D57 2.44410 0.00005 0.00000 0.01156 0.01156 2.45566 D58 -0.72918 0.00009 0.00000 0.01264 0.01264 -0.71654 Item Value Threshold Converged? Maximum Force 0.001061 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.105319 0.001800 NO RMS Displacement 0.025478 0.001200 NO Predicted change in Energy=-2.768722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799842 -0.922124 6.488517 2 6 0 -0.554395 -1.434636 6.869429 3 6 0 -1.188753 -0.463380 7.557205 4 6 0 -0.273663 0.718716 7.637663 5 8 0 0.931792 0.389800 6.986535 6 1 0 -0.887052 -2.434936 6.590861 7 1 0 -2.184191 -0.450069 8.004006 8 8 0 -0.358074 1.836085 8.112701 9 8 0 1.748423 -1.379230 5.879079 10 6 0 -2.632408 1.626156 3.737080 11 6 0 -1.293706 1.308389 3.280676 12 6 0 -0.262652 2.116355 3.575553 13 6 0 -0.425193 3.367325 4.355269 14 6 0 -1.731614 3.470691 5.127125 15 6 0 -2.840044 2.649512 4.581889 16 1 0 -3.457805 1.008037 3.354975 17 1 0 -1.165067 0.394865 2.682104 18 1 0 0.758683 1.899675 3.226768 19 1 0 0.430733 3.467297 5.077067 20 1 0 -1.557286 3.151356 6.194602 21 1 0 -3.848654 2.910485 4.935802 22 1 0 -2.048882 4.547708 5.162071 23 1 0 -0.345947 4.230217 3.636330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497238 0.000000 3 C 2.303703 1.348622 0.000000 4 C 2.272730 2.303457 1.497068 0.000000 5 O 1.409460 2.356063 2.355905 1.408997 0.000000 6 H 2.268190 1.090349 2.216275 3.378987 3.382881 7 H 3.379941 2.216500 1.091195 2.269445 3.383782 8 O 3.403888 3.504551 2.507218 1.217087 2.241370 9 O 1.216621 2.507357 3.504553 3.403355 2.241164 10 C 5.083747 4.847494 4.587337 4.647760 4.979062 11 C 4.432649 4.577108 4.630214 4.513484 4.419281 12 C 4.341267 4.852243 4.833864 4.295841 4.005307 13 C 4.944778 5.421856 5.050715 4.220451 4.198884 14 C 5.249618 5.337012 4.655847 4.000224 4.476944 15 C 5.444317 5.209346 4.611872 4.433063 5.011524 16 H 5.627803 5.171830 4.997239 5.344519 5.730533 17 H 4.481530 4.610172 4.950127 5.045498 4.788003 18 H 4.313148 5.109871 5.303698 4.681495 4.055310 19 H 4.625521 5.311495 4.921793 3.821979 3.656244 20 H 4.715472 4.742626 3.880570 3.106099 3.801165 21 H 6.221602 5.785424 5.032872 4.988434 5.780314 22 H 6.308228 6.398202 5.620275 4.892969 5.431508 23 H 5.999535 6.525867 6.173608 5.324147 5.254074 6 7 8 9 10 6 H 0.000000 7 H 2.760298 0.000000 8 O 4.564803 2.927971 0.000000 9 O 2.926923 4.565536 4.445745 0.000000 10 C 5.261445 4.766368 4.935861 5.728193 0.000000 11 C 5.013499 5.118104 4.949983 4.819704 1.449623 12 C 5.495107 5.467178 4.546797 4.644326 2.425310 13 C 6.235176 5.565955 4.058016 5.438418 2.878477 14 C 6.142657 4.884018 3.670452 6.016464 2.479106 15 C 5.805321 4.663521 4.391864 6.242395 1.343157 16 H 5.379014 5.036035 5.738462 6.258990 1.099706 17 H 4.833575 5.484084 5.676243 4.675092 2.186812 18 H 5.728387 6.083075 5.012337 4.331923 3.440164 19 H 6.234138 5.545318 3.535272 5.086095 3.816831 20 H 5.640292 4.078874 2.616706 5.617249 3.085699 21 H 6.331179 4.845373 4.840576 7.114682 2.136747 22 H 7.221399 5.750885 4.349477 7.075466 3.302509 23 H 7.310699 6.660391 5.076408 6.393920 3.466870 11 12 13 14 15 11 C 0.000000 12 C 1.342696 0.000000 13 C 2.479573 1.483005 0.000000 14 C 2.876924 2.529714 1.520915 0.000000 15 C 2.425475 2.817786 2.529451 1.483319 0.000000 16 H 2.186105 3.389103 3.970335 3.490690 2.140416 17 H 1.099710 2.139189 3.490332 3.969863 3.390895 18 H 2.136545 1.100784 2.197515 3.504429 3.917837 19 H 3.295693 2.135502 1.124098 2.162929 3.407633 20 H 3.457885 3.099471 2.170582 1.127774 2.120887 21 H 3.440046 3.916673 3.502258 2.198248 1.100298 22 H 3.821403 3.408685 2.163469 1.123318 2.136749 23 H 3.092219 2.116376 1.125938 2.172423 3.100521 16 17 18 19 20 16 H 0.000000 17 H 2.466857 0.000000 18 H 4.311638 2.502384 0.000000 19 H 4.912666 4.209782 2.447160 0.000000 20 H 4.033518 4.482157 3.967172 2.302374 0.000000 21 H 2.504213 4.313832 5.016980 4.317772 2.625446 22 H 4.216624 4.917059 4.317394 2.706105 1.804878 23 H 4.488347 4.036265 2.611393 1.805825 3.029198 21 22 23 21 H 0.000000 22 H 2.443538 0.000000 23 H 3.962231 2.308392 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.432557 -0.804558 0.124333 2 6 0 -2.415916 -0.325026 -1.293938 3 6 0 -1.885914 0.915008 -1.307911 4 6 0 -1.528830 1.280616 0.099226 5 8 0 -1.892780 0.210213 0.940090 6 1 0 -2.786153 -0.943813 -2.111794 7 1 0 -1.707193 1.596706 -2.141009 8 8 0 -1.013437 2.248127 0.627992 9 8 0 -2.796349 -1.824122 0.679591 10 6 0 2.418376 -0.669269 -1.390470 11 6 0 1.888978 -1.619062 -0.431806 12 6 0 1.814748 -1.303713 0.871221 13 6 0 2.275016 0.001016 1.405204 14 6 0 2.458404 1.088214 0.357563 15 6 0 2.705199 0.588675 -1.017133 16 1 0 2.583534 -1.025263 -2.417769 17 1 0 1.565769 -2.598536 -0.813290 18 1 0 1.428697 -2.015957 1.616472 19 1 0 1.543928 0.362985 2.178563 20 1 0 1.535144 1.735281 0.329873 21 1 0 3.112775 1.323137 -1.727840 22 1 0 3.307681 1.753997 0.669502 23 1 0 3.251320 -0.173694 1.938163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1388131 0.4983489 0.4530372 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 432.3627949154 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.009167 -0.001165 0.001236 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.952093967238E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9979 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 0.000074632 -0.000097127 0.000156495 2 6 0.000093951 -0.000086060 -0.000147979 3 6 -0.000713845 -0.000059125 0.000199973 4 6 0.000062410 0.000085952 -0.000110805 5 8 -0.000037695 0.000163131 0.000108693 6 1 0.000075515 -0.000103131 0.000143562 7 1 0.000451713 0.000159915 -0.000322736 8 8 -0.000088081 0.000014699 -0.000034204 9 8 0.000030363 -0.000030464 -0.000020907 10 6 0.000174252 0.000341253 -0.000051001 11 6 -0.000545139 -0.000144249 -0.000252075 12 6 0.000103706 -0.000129418 0.000270622 13 6 -0.000151368 0.000186046 -0.000014332 14 6 0.000231129 -0.000078517 0.000060045 15 6 0.000290066 -0.000365460 0.000040109 16 1 -0.000039436 0.000067129 0.000081084 17 1 0.000001149 0.000064897 -0.000067152 18 1 0.000026528 0.000016944 -0.000012816 19 1 -0.000073818 0.000094975 -0.000084624 20 1 0.000037147 -0.000092750 0.000002952 21 1 0.000001837 -0.000031165 0.000052403 22 1 -0.000013544 0.000001741 -0.000011383 23 1 0.000008527 0.000020786 0.000014077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713845 RMS 0.000174748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009468 RMS 0.000204136 Search for a saddle point. Step number 86 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 59 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 78 79 80 81 82 83 84 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03135 0.00041 0.00131 0.00289 0.00951 Eigenvalues --- 0.01513 0.02010 0.02174 0.02863 0.03201 Eigenvalues --- 0.03793 0.03905 0.04152 0.04666 0.04710 Eigenvalues --- 0.05230 0.05642 0.06464 0.06858 0.07964 Eigenvalues --- 0.07979 0.08669 0.09285 0.10340 0.11155 Eigenvalues --- 0.12079 0.12461 0.13885 0.14483 0.15375 Eigenvalues --- 0.17238 0.17871 0.20982 0.22967 0.24187 Eigenvalues --- 0.25140 0.29280 0.31477 0.31794 0.32236 Eigenvalues --- 0.32706 0.33055 0.35694 0.36144 0.36313 Eigenvalues --- 0.36484 0.37337 0.38168 0.39280 0.40982 Eigenvalues --- 0.41611 0.43547 0.45630 0.49066 0.55710 Eigenvalues --- 0.65000 0.74247 0.77860 0.84227 1.18512 Eigenvalues --- 1.20102 1.98968 8.68219 Eigenvectors required to have negative eigenvalues: D19 D20 D21 R10 D38 1 0.38219 0.31794 0.30173 -0.24848 0.23132 D39 D40 D30 D31 D34 1 0.21278 0.20955 0.20193 0.19210 -0.17206 RFO step: Lambda0=1.774399130D-05 Lambda=-1.66895632D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02039884 RMS(Int)= 0.00009884 Iteration 2 RMS(Cart)= 0.00016473 RMS(Int)= 0.00001449 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82937 0.00008 0.00000 -0.00006 -0.00006 2.82931 R2 2.66349 0.00014 0.00000 -0.00021 -0.00021 2.66328 R3 2.29908 0.00005 0.00000 -0.00002 -0.00002 2.29906 R4 2.54853 0.00019 0.00000 -0.00009 -0.00009 2.54843 R5 2.06046 0.00003 0.00000 0.00006 0.00006 2.06052 R6 2.82905 0.00004 0.00000 -0.00003 -0.00003 2.82902 R7 2.06206 -0.00058 0.00000 0.00180 0.00180 2.06386 R8 2.66262 -0.00010 0.00000 0.00022 0.00022 2.66284 R9 2.29996 0.00001 0.00000 -0.00004 -0.00004 2.29992 R10 9.00713 -0.00005 0.00000 0.03204 0.03204 9.03917 R11 2.73939 -0.00032 0.00000 0.00058 0.00058 2.73997 R12 2.53820 -0.00028 0.00000 0.00028 0.00027 2.53847 R13 2.07814 -0.00004 0.00000 0.00019 0.00019 2.07833 R14 2.53733 0.00017 0.00000 -0.00011 -0.00010 2.53722 R15 2.07815 -0.00002 0.00000 0.00013 0.00013 2.07828 R16 2.80247 0.00008 0.00000 -0.00041 -0.00040 2.80207 R17 2.08018 0.00003 0.00000 0.00000 0.00000 2.08019 R18 2.87411 -0.00019 0.00000 0.00010 0.00011 2.87422 R19 2.12424 -0.00010 0.00000 -0.00011 -0.00011 2.12413 R20 2.12771 0.00001 0.00000 0.00017 0.00017 2.12788 R21 2.80307 0.00002 0.00000 -0.00035 -0.00035 2.80271 R22 2.13118 0.00003 0.00000 -0.00004 -0.00004 2.13114 R23 2.12276 0.00001 0.00000 0.00024 0.00024 2.12300 R24 2.07926 0.00001 0.00000 0.00006 0.00006 2.07932 A1 1.88957 0.00003 0.00000 -0.00004 -0.00004 1.88953 A2 2.35188 -0.00003 0.00000 -0.00016 -0.00016 2.35172 A3 2.04174 0.00000 0.00000 0.00020 0.00020 2.04193 A4 1.88459 -0.00008 0.00000 0.00025 0.00025 1.88485 A5 2.12350 0.00002 0.00000 -0.00026 -0.00026 2.12324 A6 2.27508 0.00006 0.00000 0.00002 0.00002 2.27510 A7 1.88447 0.00000 0.00000 -0.00026 -0.00026 1.88421 A8 2.27405 0.00043 0.00000 0.00157 0.00157 2.27562 A9 2.12466 -0.00043 0.00000 -0.00132 -0.00132 2.12334 A10 1.88998 0.00007 0.00000 0.00012 0.00012 1.89011 A11 2.35110 -0.00011 0.00000 0.00003 0.00003 2.35113 A12 2.04207 0.00005 0.00000 -0.00015 -0.00015 2.04192 A13 1.87599 -0.00002 0.00000 -0.00009 -0.00009 1.87590 A14 1.29173 0.00101 0.00000 -0.01481 -0.01481 1.27692 A15 1.67049 0.00061 0.00000 0.02195 0.02192 1.69240 A16 1.35242 -0.00071 0.00000 -0.01455 -0.01452 1.33790 A17 1.70802 0.00005 0.00000 -0.00672 -0.00673 1.70129 A18 2.10343 0.00007 0.00000 -0.00029 -0.00027 2.10316 A19 2.04938 -0.00011 0.00000 0.00061 0.00062 2.05000 A20 2.13030 0.00004 0.00000 -0.00032 -0.00036 2.12994 A21 2.10376 -0.00006 0.00000 0.00043 0.00040 2.10417 A22 2.05047 0.00005 0.00000 -0.00019 -0.00018 2.05029 A23 2.12890 0.00001 0.00000 -0.00020 -0.00019 2.12871 A24 2.13993 0.00001 0.00000 0.00033 0.00032 2.14025 A25 2.12285 0.00001 0.00000 -0.00022 -0.00022 2.12264 A26 2.02008 -0.00002 0.00000 -0.00010 -0.00010 2.01999 A27 2.00237 -0.00011 0.00000 0.00110 0.00109 2.00346 A28 1.90622 0.00004 0.00000 -0.00013 -0.00013 1.90609 A29 1.87867 0.00007 0.00000 -0.00043 -0.00043 1.87825 A30 1.89878 -0.00001 0.00000 0.00068 0.00068 1.89946 A31 1.90966 0.00005 0.00000 -0.00085 -0.00085 1.90882 A32 1.86320 -0.00005 0.00000 -0.00051 -0.00051 1.86270 A33 2.00172 -0.00001 0.00000 0.00103 0.00101 2.00273 A34 1.90534 0.00002 0.00000 0.00107 0.00108 1.90642 A35 1.90028 -0.00003 0.00000 -0.00123 -0.00123 1.89905 A36 1.88250 0.00003 0.00000 -0.00012 -0.00012 1.88238 A37 1.90834 -0.00004 0.00000 -0.00085 -0.00085 1.90749 A38 1.86053 0.00003 0.00000 0.00007 0.00007 1.86060 A39 2.13824 0.00005 0.00000 0.00106 0.00103 2.13927 A40 2.12319 -0.00002 0.00000 -0.00003 -0.00001 2.12318 A41 2.02134 -0.00003 0.00000 -0.00109 -0.00107 2.02027 D1 0.00286 -0.00007 0.00000 0.00065 0.00065 0.00352 D2 3.14035 0.00010 0.00000 0.00206 0.00206 -3.14078 D3 3.14107 -0.00007 0.00000 -0.00006 -0.00006 3.14101 D4 -0.00463 0.00010 0.00000 0.00135 0.00135 -0.00328 D5 -0.01324 0.00005 0.00000 -0.00066 -0.00066 -0.01389 D6 3.13105 0.00005 0.00000 -0.00009 -0.00009 3.13097 D7 0.00815 0.00006 0.00000 -0.00037 -0.00037 0.00778 D8 -3.13871 0.00020 0.00000 -0.00203 -0.00203 -3.14074 D9 -3.12886 -0.00013 0.00000 -0.00194 -0.00194 -3.13080 D10 0.00746 0.00001 0.00000 -0.00360 -0.00360 0.00386 D11 -0.01661 -0.00003 0.00000 -0.00003 -0.00003 -0.01664 D12 3.11517 -0.00001 0.00000 0.00106 0.00106 3.11623 D13 3.12971 -0.00016 0.00000 0.00145 0.00145 3.13115 D14 -0.02169 -0.00013 0.00000 0.00253 0.00253 -0.01916 D15 -1.67948 -0.00075 0.00000 0.00083 0.00083 -1.67865 D16 1.45622 -0.00059 0.00000 -0.00102 -0.00102 1.45520 D17 0.01808 -0.00001 0.00000 0.00044 0.00044 0.01852 D18 -3.11569 -0.00003 0.00000 -0.00043 -0.00043 -3.11612 D19 0.14415 0.00036 0.00000 -0.01785 -0.01789 0.12626 D20 -1.95089 0.00040 0.00000 -0.01337 -0.01327 -1.96416 D21 2.21677 0.00038 0.00000 -0.01383 -0.01389 2.20288 D22 -1.50393 0.00038 0.00000 0.00991 0.00994 -1.49399 D23 1.64846 0.00037 0.00000 0.00585 0.00588 1.65434 D24 -0.12815 -0.00010 0.00000 0.00578 0.00577 -0.12237 D25 3.02424 -0.00011 0.00000 0.00172 0.00171 3.02595 D26 3.00018 0.00000 0.00000 0.00539 0.00538 3.00556 D27 -0.13061 0.00000 0.00000 0.00133 0.00132 -0.12929 D28 1.52007 0.00033 0.00000 0.01888 0.01889 1.53897 D29 -1.58915 0.00032 0.00000 0.02094 0.02096 -1.56819 D30 -0.03825 0.00005 0.00000 0.00146 0.00146 -0.03680 D31 3.13571 0.00004 0.00000 0.00352 0.00352 3.13923 D32 3.11723 -0.00006 0.00000 0.00186 0.00186 3.11909 D33 0.00801 -0.00007 0.00000 0.00393 0.00393 0.01193 D34 -0.01356 0.00003 0.00000 -0.00470 -0.00470 -0.01825 D35 -3.12689 0.00005 0.00000 -0.00496 -0.00496 -3.13185 D36 3.11674 0.00004 0.00000 -0.00046 -0.00045 3.11629 D37 0.00341 0.00005 0.00000 -0.00071 -0.00071 0.00270 D38 0.29232 0.00007 0.00000 -0.00298 -0.00298 0.28934 D39 2.42895 0.00002 0.00000 -0.00141 -0.00142 2.42754 D40 -1.83763 0.00003 0.00000 -0.00230 -0.00231 -1.83994 D41 -2.87598 0.00006 0.00000 -0.00274 -0.00274 -2.87873 D42 -0.73935 0.00001 0.00000 -0.00117 -0.00117 -0.74052 D43 1.27724 0.00001 0.00000 -0.00206 -0.00206 1.27518 D44 -0.42140 -0.00011 0.00000 0.00934 0.00934 -0.41206 D45 1.69292 -0.00006 0.00000 0.01069 0.01069 1.70361 D46 -2.56551 -0.00003 0.00000 0.01068 0.01068 -2.55483 D47 -2.56205 -0.00009 0.00000 0.00822 0.00822 -2.55383 D48 -0.44772 -0.00003 0.00000 0.00957 0.00957 -0.43816 D49 1.57703 0.00000 0.00000 0.00956 0.00956 1.58659 D50 1.69165 -0.00005 0.00000 0.00891 0.00891 1.70055 D51 -2.47722 0.00000 0.00000 0.01026 0.01026 -2.46696 D52 -0.45246 0.00003 0.00000 0.01025 0.01025 -0.44222 D53 0.31589 0.00010 0.00000 -0.00895 -0.00894 0.30695 D54 -2.85631 0.00010 0.00000 -0.01088 -0.01088 -2.86719 D55 -1.81091 0.00005 0.00000 -0.01092 -0.01092 -1.82183 D56 1.30007 0.00006 0.00000 -0.01286 -0.01285 1.28722 D57 2.45566 0.00002 0.00000 -0.01049 -0.01049 2.44517 D58 -0.71654 0.00003 0.00000 -0.01243 -0.01243 -0.72897 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.071576 0.001800 NO RMS Displacement 0.020440 0.001200 NO Predicted change in Energy= 4.940940D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777854 -0.926359 6.479984 2 6 0 -0.571369 -1.435792 6.882098 3 6 0 -1.195004 -0.461409 7.575140 4 6 0 -0.277313 0.719694 7.638481 5 8 0 0.918656 0.386869 6.971782 6 1 0 -0.908353 -2.437294 6.613086 7 1 0 -2.185244 -0.443251 8.035444 8 8 0 -0.353204 1.838576 8.111340 9 8 0 1.717048 -1.387090 5.858867 10 6 0 -2.616694 1.613876 3.738673 11 6 0 -1.278206 1.317475 3.266561 12 6 0 -0.254081 2.134390 3.560671 13 6 0 -0.424536 3.377728 4.350433 14 6 0 -1.728180 3.464982 5.129055 15 6 0 -2.829529 2.629669 4.591501 16 1 0 -3.437844 0.986878 3.361632 17 1 0 -1.143485 0.409984 2.660073 18 1 0 0.767200 1.931027 3.203794 19 1 0 0.434353 3.480653 5.068196 20 1 0 -1.545055 3.150479 6.196469 21 1 0 -3.837454 2.872608 4.960005 22 1 0 -2.058773 4.538153 5.162789 23 1 0 -0.356699 4.246450 3.637232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497204 0.000000 3 C 2.303847 1.348573 0.000000 4 C 2.272660 2.303194 1.497054 0.000000 5 O 1.409347 2.355910 2.356093 1.409115 0.000000 6 H 2.268024 1.090381 2.216267 3.378789 3.382680 7 H 3.381242 2.218093 1.092147 2.269409 3.384475 8 O 3.403745 3.504300 2.507203 1.217067 2.241355 9 O 1.216612 2.507235 3.504643 3.403387 2.241191 10 C 5.048815 4.833730 4.587645 4.634735 4.945426 11 C 4.425863 4.599153 4.662103 4.524690 4.406915 12 C 4.353787 4.886588 4.872316 4.316299 4.008094 13 C 4.950344 5.440668 5.072606 4.230613 4.197723 14 C 5.233459 5.331881 4.656625 3.992348 4.458270 15 C 5.406008 5.184023 4.596578 4.409750 4.974413 16 H 5.581819 5.145842 4.988137 5.324639 5.689665 17 H 4.479852 4.643242 4.991979 5.062679 4.779518 18 H 4.347206 5.163057 5.355619 4.714317 4.074935 19 H 4.640355 5.336024 4.947668 3.838715 3.664654 20 H 4.700733 4.738357 3.881881 3.097626 3.782661 21 H 6.167946 5.737950 4.993710 4.948118 5.731207 22 H 6.296217 6.391902 5.617931 4.887053 5.419475 23 H 6.010525 6.546993 6.194660 5.334259 5.257578 6 7 8 9 10 6 H 0.000000 7 H 2.762201 0.000000 8 O 4.564649 2.927263 0.000000 9 O 2.926518 4.566859 4.445728 0.000000 10 C 5.252871 4.783321 4.928904 5.681754 0.000000 11 C 5.043244 5.163828 4.959745 4.796485 1.449928 12 C 5.535847 5.513367 4.561351 4.644122 2.425811 13 C 6.258447 5.592789 4.064296 5.437393 2.879407 14 C 6.140955 4.891860 3.664667 5.995400 2.479761 15 C 5.783756 4.660331 4.375761 6.197736 1.343299 16 H 5.356793 5.045671 5.727140 6.200388 1.099807 17 H 4.877354 5.541469 5.690495 4.652355 2.187025 18 H 5.789040 6.139948 5.034666 4.354484 3.440554 19 H 6.261920 5.573497 3.546462 5.095624 3.815937 20 H 5.639340 4.087366 2.609278 5.598644 3.090359 21 H 6.285489 4.814877 4.810420 7.057299 2.136894 22 H 7.216903 5.751741 4.346337 7.060443 3.300118 23 H 7.337061 6.684396 5.080898 6.401005 3.471068 11 12 13 14 15 11 C 0.000000 12 C 1.342641 0.000000 13 C 2.479552 1.482791 0.000000 14 C 2.878046 2.530468 1.520971 0.000000 15 C 2.425680 2.817951 2.530158 1.483132 0.000000 16 H 2.186863 3.390096 3.971640 3.491094 2.140418 17 H 1.099781 2.139087 3.490231 3.971241 3.391189 18 H 2.136369 1.100787 2.197261 3.505219 3.917945 19 H 3.295162 2.135181 1.124041 2.163446 3.406515 20 H 3.466334 3.105878 2.171418 1.127750 2.120622 21 H 3.440340 3.917099 3.503532 2.197390 1.100330 22 H 3.818080 3.406137 2.162693 1.123444 2.136058 23 H 3.092809 2.115937 1.126027 2.171909 3.104754 16 17 18 19 20 16 H 0.000000 17 H 2.467605 0.000000 18 H 4.312624 2.501984 0.000000 19 H 4.911740 4.209233 2.447064 0.000000 20 H 4.037341 4.491955 3.973623 2.302188 0.000000 21 H 2.504089 4.314125 5.017338 4.316221 2.619379 22 H 4.213972 4.913565 4.315192 2.709785 1.805004 23 H 4.493798 4.036378 2.610019 1.805511 3.027051 21 22 23 21 H 0.000000 22 H 2.445172 0.000000 23 H 3.968983 2.304229 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418151 -0.816817 0.124460 2 6 0 -2.428709 -0.315551 -1.286298 3 6 0 -1.910277 0.929385 -1.289950 4 6 0 -1.534350 1.276941 0.116839 5 8 0 -1.875306 0.190616 0.947052 6 1 0 -2.807751 -0.924914 -2.107234 7 1 0 -1.748943 1.626285 -2.115229 8 8 0 -1.020273 2.241408 0.652357 9 8 0 -2.763825 -1.848118 0.669503 10 6 0 2.391186 -0.661482 -1.404163 11 6 0 1.898599 -1.618809 -0.432991 12 6 0 1.843694 -1.302035 0.870590 13 6 0 2.294617 0.009893 1.394213 14 6 0 2.447595 1.097889 0.342446 15 6 0 2.667595 0.600903 -1.037514 16 1 0 2.538235 -1.015029 -2.435161 17 1 0 1.582941 -2.603839 -0.806613 18 1 0 1.481393 -2.018387 1.623790 19 1 0 1.571707 0.363116 2.179135 20 1 0 1.520664 1.740200 0.334926 21 1 0 3.044266 1.342123 -1.758234 22 1 0 3.300178 1.768039 0.635919 23 1 0 3.281749 -0.150748 1.911611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1343781 0.5004196 0.4541448 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 432.4333402646 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.002616 -0.003346 -0.002488 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.952033469312E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9979 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 0.000107182 -0.000128875 0.000224030 2 6 -0.000034162 -0.000254825 -0.000067807 3 6 -0.001248337 0.000157901 0.000356176 4 6 0.000206252 0.000061365 -0.000098043 5 8 -0.000119349 0.000239479 0.000135106 6 1 0.000044667 -0.000066296 0.000095177 7 1 0.001073172 -0.000009197 -0.000590241 8 8 -0.000110452 0.000076788 -0.000034429 9 8 0.000045799 -0.000031328 -0.000048298 10 6 0.000388776 0.000656988 -0.000167918 11 6 -0.000831389 -0.000360179 0.000028720 12 6 0.000018798 -0.000158531 0.000186846 13 6 -0.000174158 0.000285340 0.000010102 14 6 0.000308475 0.000031153 -0.000005822 15 6 0.000290885 -0.000700029 0.000019515 16 1 0.000078650 0.000060646 0.000122228 17 1 -0.000027597 0.000124030 -0.000078274 18 1 0.000026828 0.000039283 -0.000058335 19 1 -0.000086249 0.000069586 -0.000010646 20 1 0.000118888 -0.000101884 -0.000027755 21 1 -0.000043345 0.000008799 -0.000067750 22 1 -0.000060346 -0.000013674 0.000071418 23 1 0.000027010 0.000013460 0.000005999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001248337 RMS 0.000293115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001242705 RMS 0.000240338 Search for a saddle point. Step number 87 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 74 75 76 77 78 79 80 81 82 83 84 85 86 87 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02609 0.00037 0.00124 0.00259 0.00958 Eigenvalues --- 0.01510 0.02008 0.02167 0.02859 0.03196 Eigenvalues --- 0.03794 0.03900 0.04151 0.04667 0.04708 Eigenvalues --- 0.05225 0.05640 0.06462 0.06852 0.07965 Eigenvalues --- 0.07979 0.08669 0.09281 0.10341 0.11139 Eigenvalues --- 0.12079 0.12454 0.13884 0.14482 0.15370 Eigenvalues --- 0.17234 0.17871 0.21000 0.23005 0.24199 Eigenvalues --- 0.25142 0.29280 0.31477 0.31796 0.32237 Eigenvalues --- 0.32709 0.33057 0.35699 0.36145 0.36316 Eigenvalues --- 0.36489 0.37338 0.38169 0.39292 0.40985 Eigenvalues --- 0.41623 0.43557 0.45651 0.49089 0.55749 Eigenvalues --- 0.65047 0.74259 0.77863 0.84251 1.18512 Eigenvalues --- 1.20104 1.99059 8.68232 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D30 D31 1 -0.35223 -0.30815 -0.28122 -0.21356 -0.20949 D38 D55 D56 D57 D34 1 -0.20004 0.19203 0.18888 0.18868 0.18711 RFO step: Lambda0=2.666281874D-05 Lambda=-3.57669749D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03748602 RMS(Int)= 0.00035060 Iteration 2 RMS(Cart)= 0.00062387 RMS(Int)= 0.00002967 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82931 0.00013 0.00000 -0.00009 -0.00009 2.82922 R2 2.66328 0.00022 0.00000 0.00008 0.00008 2.66336 R3 2.29906 0.00007 0.00000 0.00001 0.00001 2.29908 R4 2.54843 0.00016 0.00000 0.00001 0.00001 2.54844 R5 2.06052 0.00002 0.00000 -0.00001 -0.00001 2.06052 R6 2.82902 0.00009 0.00000 -0.00016 -0.00016 2.82887 R7 2.06386 -0.00124 0.00000 -0.00073 -0.00073 2.06313 R8 2.66284 -0.00018 0.00000 0.00000 0.00000 2.66284 R9 2.29992 0.00006 0.00000 -0.00001 -0.00001 2.29992 R10 9.03917 -0.00005 0.00000 -0.10394 -0.10394 8.93523 R11 2.73997 -0.00070 0.00000 0.00028 0.00030 2.74026 R12 2.53847 -0.00052 0.00000 0.00001 0.00002 2.53849 R13 2.07833 -0.00014 0.00000 -0.00008 -0.00008 2.07826 R14 2.53722 0.00015 0.00000 0.00007 0.00007 2.53730 R15 2.07828 -0.00006 0.00000 -0.00001 -0.00001 2.07828 R16 2.80207 0.00017 0.00000 0.00022 0.00021 2.80228 R17 2.08019 0.00004 0.00000 -0.00005 -0.00005 2.08014 R18 2.87422 -0.00025 0.00000 -0.00008 -0.00009 2.87412 R19 2.12413 -0.00007 0.00000 -0.00001 -0.00001 2.12411 R20 2.12788 0.00001 0.00000 -0.00006 -0.00006 2.12782 R21 2.80271 0.00012 0.00000 0.00032 0.00031 2.80303 R22 2.13114 0.00002 0.00000 -0.00009 -0.00009 2.13105 R23 2.12300 0.00001 0.00000 -0.00030 -0.00030 2.12270 R24 2.07932 0.00002 0.00000 -0.00015 -0.00015 2.07918 A1 1.88953 0.00005 0.00000 -0.00002 -0.00002 1.88951 A2 2.35172 -0.00003 0.00000 0.00019 0.00019 2.35191 A3 2.04193 -0.00001 0.00000 -0.00017 -0.00017 2.04176 A4 1.88485 -0.00016 0.00000 -0.00003 -0.00003 1.88481 A5 2.12324 0.00007 0.00000 0.00009 0.00009 2.12332 A6 2.27510 0.00008 0.00000 -0.00006 -0.00006 2.27504 A7 1.88421 0.00008 0.00000 0.00010 0.00010 1.88431 A8 2.27562 0.00025 0.00000 -0.00055 -0.00055 2.27507 A9 2.12334 -0.00033 0.00000 0.00045 0.00045 2.12378 A10 1.89011 0.00003 0.00000 -0.00004 -0.00004 1.89007 A11 2.35113 -0.00010 0.00000 -0.00008 -0.00008 2.35106 A12 2.04192 0.00007 0.00000 0.00011 0.00011 2.04203 A13 1.87590 0.00000 0.00000 0.00002 0.00002 1.87592 A14 1.27692 0.00108 0.00000 0.03853 0.03853 1.31545 A15 1.69240 0.00057 0.00000 -0.02875 -0.02872 1.66368 A16 1.33790 -0.00072 0.00000 -0.00029 -0.00027 1.33763 A17 1.70129 0.00006 0.00000 0.03033 0.03034 1.73163 A18 2.10316 0.00018 0.00000 -0.00023 -0.00028 2.10288 A19 2.05000 -0.00021 0.00000 -0.00031 -0.00019 2.04981 A20 2.12994 0.00003 0.00000 0.00052 0.00045 2.13038 A21 2.10417 -0.00009 0.00000 -0.00032 -0.00031 2.10385 A22 2.05029 0.00005 0.00000 -0.00017 -0.00018 2.05011 A23 2.12871 0.00004 0.00000 0.00047 0.00047 2.12918 A24 2.14025 0.00002 0.00000 -0.00088 -0.00089 2.13936 A25 2.12264 0.00000 0.00000 0.00024 0.00025 2.12289 A26 2.01999 -0.00003 0.00000 0.00062 0.00062 2.02061 A27 2.00346 -0.00017 0.00000 -0.00177 -0.00181 2.00165 A28 1.90609 0.00009 0.00000 0.00110 0.00111 1.90720 A29 1.87825 0.00008 0.00000 -0.00006 -0.00005 1.87820 A30 1.89946 -0.00003 0.00000 -0.00021 -0.00020 1.89927 A31 1.90882 0.00008 0.00000 0.00049 0.00050 1.90931 A32 1.86270 -0.00004 0.00000 0.00063 0.00062 1.86332 A33 2.00273 -0.00006 0.00000 -0.00191 -0.00195 2.00078 A34 1.90642 -0.00003 0.00000 -0.00067 -0.00066 1.90576 A35 1.89905 0.00004 0.00000 0.00076 0.00078 1.89983 A36 1.88238 0.00009 0.00000 0.00020 0.00021 1.88259 A37 1.90749 -0.00004 0.00000 0.00175 0.00176 1.90926 A38 1.86060 0.00001 0.00000 -0.00003 -0.00004 1.86056 A39 2.13927 0.00006 0.00000 -0.00139 -0.00140 2.13787 A40 2.12318 -0.00008 0.00000 0.00045 0.00045 2.12363 A41 2.02027 0.00003 0.00000 0.00098 0.00098 2.02125 D1 0.00352 -0.00009 0.00000 -0.00017 -0.00017 0.00334 D2 -3.14078 0.00007 0.00000 -0.00175 -0.00175 3.14065 D3 3.14101 -0.00005 0.00000 0.00052 0.00052 3.14153 D4 -0.00328 0.00010 0.00000 -0.00106 -0.00106 -0.00434 D5 -0.01389 0.00007 0.00000 0.00093 0.00093 -0.01296 D6 3.13097 0.00004 0.00000 0.00038 0.00038 3.13135 D7 0.00778 0.00007 0.00000 -0.00062 -0.00062 0.00716 D8 -3.14074 0.00024 0.00000 -0.00148 -0.00148 3.14096 D9 -3.13080 -0.00010 0.00000 0.00115 0.00115 -3.12965 D10 0.00386 0.00006 0.00000 0.00028 0.00029 0.00415 D11 -0.01664 -0.00003 0.00000 0.00122 0.00122 -0.01542 D12 3.11623 -0.00002 0.00000 0.00074 0.00074 3.11697 D13 3.13115 -0.00018 0.00000 0.00200 0.00200 3.13315 D14 -0.01916 -0.00017 0.00000 0.00151 0.00151 -0.01765 D15 -1.67865 -0.00074 0.00000 0.02142 0.02142 -1.65723 D16 1.45520 -0.00055 0.00000 0.02046 0.02046 1.47565 D17 0.01852 -0.00003 0.00000 -0.00130 -0.00130 0.01722 D18 -3.11612 -0.00004 0.00000 -0.00092 -0.00092 -3.11703 D19 0.12626 0.00043 0.00000 0.00198 0.00217 0.12843 D20 -1.96416 0.00036 0.00000 -0.00363 -0.00363 -1.96778 D21 2.20288 0.00035 0.00000 0.00184 0.00165 2.20453 D22 -1.49399 0.00033 0.00000 0.01051 0.01054 -1.48346 D23 1.65434 0.00038 0.00000 0.01337 0.01340 1.66773 D24 -0.12237 -0.00017 0.00000 -0.00640 -0.00641 -0.12878 D25 3.02595 -0.00012 0.00000 -0.00354 -0.00354 3.02241 D26 3.00556 0.00000 0.00000 -0.00830 -0.00831 2.99726 D27 -0.12929 0.00005 0.00000 -0.00544 -0.00545 -0.13474 D28 1.53897 0.00032 0.00000 -0.03793 -0.03792 1.50105 D29 -1.56819 0.00028 0.00000 -0.03922 -0.03921 -1.60741 D30 -0.03680 0.00010 0.00000 -0.00376 -0.00376 -0.04056 D31 3.13923 0.00006 0.00000 -0.00506 -0.00506 3.13417 D32 3.11909 -0.00007 0.00000 -0.00177 -0.00177 3.11732 D33 0.01193 -0.00011 0.00000 -0.00307 -0.00306 0.00887 D34 -0.01825 0.00007 0.00000 0.00309 0.00310 -0.01516 D35 -3.13185 0.00009 0.00000 0.00395 0.00395 -3.12790 D36 3.11629 0.00002 0.00000 0.00010 0.00010 3.11640 D37 0.00270 0.00004 0.00000 0.00095 0.00095 0.00365 D38 0.28934 0.00007 0.00000 0.00922 0.00921 0.29855 D39 2.42754 -0.00002 0.00000 0.00853 0.00853 2.43607 D40 -1.83994 0.00002 0.00000 0.00981 0.00981 -1.83013 D41 -2.87873 0.00005 0.00000 0.00841 0.00841 -2.87032 D42 -0.74052 -0.00004 0.00000 0.00773 0.00772 -0.73280 D43 1.27518 0.00000 0.00000 0.00900 0.00901 1.28419 D44 -0.41206 -0.00010 0.00000 -0.01776 -0.01776 -0.42981 D45 1.70361 -0.00005 0.00000 -0.01931 -0.01931 1.68430 D46 -2.55483 -0.00003 0.00000 -0.01929 -0.01929 -2.57411 D47 -2.55383 -0.00007 0.00000 -0.01779 -0.01778 -2.57161 D48 -0.43816 -0.00002 0.00000 -0.01934 -0.01934 -0.45750 D49 1.58659 0.00000 0.00000 -0.01932 -0.01931 1.56727 D50 1.70055 -0.00005 0.00000 -0.01869 -0.01869 1.68186 D51 -2.46696 0.00000 0.00000 -0.02024 -0.02025 -2.48721 D52 -0.44222 0.00002 0.00000 -0.02022 -0.02022 -0.46244 D53 0.30695 0.00009 0.00000 0.01579 0.01579 0.32274 D54 -2.86719 0.00012 0.00000 0.01700 0.01701 -2.85018 D55 -1.82183 0.00010 0.00000 0.01777 0.01777 -1.80406 D56 1.28722 0.00014 0.00000 0.01899 0.01899 1.30621 D57 2.44517 0.00006 0.00000 0.01678 0.01678 2.46195 D58 -0.72897 0.00010 0.00000 0.01800 0.01800 -0.71097 Item Value Threshold Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.117089 0.001800 NO RMS Displacement 0.037244 0.001200 NO Predicted change in Energy=-4.956418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810004 -0.932188 6.495331 2 6 0 -0.560810 -1.412731 6.857866 3 6 0 -1.180103 -0.428573 7.540923 4 6 0 -0.237279 0.730150 7.637713 5 8 0 0.967712 0.374366 6.999737 6 1 0 -0.914062 -2.403830 6.571754 7 1 0 -2.181791 -0.390475 7.973483 8 8 0 -0.299798 1.847061 8.117133 9 8 0 1.754567 -1.410236 5.895804 10 6 0 -2.639775 1.625570 3.721095 11 6 0 -1.297051 1.306860 3.275830 12 6 0 -0.266578 2.109527 3.586699 13 6 0 -0.434263 3.356301 4.371830 14 6 0 -1.745664 3.454261 5.135920 15 6 0 -2.852123 2.643399 4.571631 16 1 0 -3.463749 1.014683 3.324393 17 1 0 -1.165281 0.396423 2.673129 18 1 0 0.757693 1.891655 3.247470 19 1 0 0.417269 3.454231 5.098984 20 1 0 -1.580316 3.120686 6.200391 21 1 0 -3.863167 2.906631 4.916674 22 1 0 -2.059092 4.531936 5.182307 23 1 0 -0.352257 4.222588 3.657207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497158 0.000000 3 C 2.303783 1.348576 0.000000 4 C 2.272708 2.303209 1.496971 0.000000 5 O 1.409390 2.355891 2.355993 1.409113 0.000000 6 H 2.268033 1.090378 2.216237 3.378777 3.382694 7 H 3.380713 2.217473 1.091760 2.269288 3.384159 8 O 3.403840 3.504301 2.507082 1.217063 2.241425 9 O 1.216619 2.507297 3.504620 3.403372 2.241118 10 C 5.112679 4.836600 4.576159 4.681204 5.032790 11 C 4.451764 4.557324 4.606129 4.525675 4.457150 12 C 4.344099 4.815953 4.786686 4.279516 4.022821 13 C 4.944552 5.379596 4.992464 4.195410 4.214661 14 C 5.255509 5.296847 4.602206 3.994368 4.507991 15 C 5.467780 5.189332 4.587958 4.460806 5.063137 16 H 5.666579 5.177337 5.007709 5.394052 5.792755 17 H 4.502909 4.598961 4.937232 5.061587 4.823867 18 H 4.304118 5.068765 5.250929 4.649011 4.052874 19 H 4.620032 5.266651 4.857039 3.780767 3.660795 20 H 4.714488 4.692923 3.815027 3.095853 3.830623 21 H 6.250377 5.773272 5.020866 5.028736 5.838571 22 H 6.309706 6.355423 5.562584 4.878689 5.454355 23 H 5.998126 6.484175 6.115707 5.296676 5.265325 6 7 8 9 10 6 H 0.000000 7 H 2.761445 0.000000 8 O 4.564602 2.927302 0.000000 9 O 2.926725 4.566352 4.445751 0.000000 10 C 5.228806 4.728318 4.984948 5.766777 0.000000 11 C 4.977852 5.072637 4.972378 4.853786 1.450085 12 C 5.449787 5.400178 4.538152 4.669660 2.425766 13 C 6.184576 5.483072 4.040196 5.461991 2.878050 14 C 6.088548 4.798329 3.682561 6.040891 2.478967 15 C 5.764641 4.607204 4.440619 6.277497 1.343309 16 H 5.360269 5.023138 5.802913 6.302634 1.099767 17 H 4.806642 5.454013 5.700053 4.709051 2.187047 18 H 5.683029 6.015304 4.983362 4.348553 3.440627 19 H 6.185335 5.458903 3.493767 5.107477 3.819437 20 H 5.576923 3.979180 2.633581 5.634133 3.082975 21 H 6.295832 4.800209 4.905428 7.152130 2.137104 22 H 7.165648 5.660022 4.349354 7.096652 3.304436 23 H 7.260828 6.577065 5.053397 6.417065 3.461405 11 12 13 14 15 11 C 0.000000 12 C 1.342680 0.000000 13 C 2.479078 1.482901 0.000000 14 C 2.876199 2.529049 1.520921 0.000000 15 C 2.425631 2.817827 2.528675 1.483298 0.000000 16 H 2.186848 3.389600 3.969645 3.490700 2.140655 17 H 1.099777 2.139394 3.490108 3.968950 3.390966 18 H 2.136530 1.100762 2.197757 3.503538 3.917817 19 H 3.297573 2.136090 1.124033 2.163249 3.409468 20 H 3.453007 3.095114 2.170849 1.127701 2.120885 21 H 3.440434 3.916587 3.500920 2.198133 1.100253 22 H 3.823150 3.409858 2.163113 1.123286 2.137381 23 H 3.088618 2.115973 1.125995 2.172212 3.095051 16 17 18 19 20 16 H 0.000000 17 H 2.467660 0.000000 18 H 4.312258 2.502682 0.000000 19 H 4.915574 4.211820 2.446556 0.000000 20 H 4.031616 4.476097 3.961886 2.305362 0.000000 21 H 2.504867 4.314306 5.016848 4.319171 2.627767 22 H 4.218527 4.919080 4.318443 2.701991 1.804813 23 H 4.481384 4.033480 2.614024 1.805897 3.031518 21 22 23 21 H 0.000000 22 H 2.442717 0.000000 23 H 3.955312 2.309742 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.444658 -0.798454 0.122121 2 6 0 -2.370655 -0.364588 -1.308881 3 6 0 -1.834218 0.872263 -1.341943 4 6 0 -1.531311 1.281886 0.065671 5 8 0 -1.932300 0.240022 0.925512 6 1 0 -2.712005 -1.007979 -2.120332 7 1 0 -1.616791 1.526068 -2.188822 8 8 0 -1.033739 2.264703 0.583103 9 8 0 -2.834512 -1.798474 0.694952 10 6 0 2.451894 -0.731000 -1.347137 11 6 0 1.900857 -1.637379 -0.358411 12 6 0 1.798669 -1.264290 0.927338 13 6 0 2.250411 0.062348 1.412061 14 6 0 2.450865 1.102781 0.320952 15 6 0 2.730799 0.542600 -1.023669 16 1 0 2.641751 -1.132831 -2.353106 17 1 0 1.584135 -2.632488 -0.703310 18 1 0 1.395073 -1.942284 1.694874 19 1 0 1.507984 0.457416 2.157830 20 1 0 1.525000 1.741915 0.243551 21 1 0 3.155621 1.245002 -1.756277 22 1 0 3.289161 1.787295 0.621737 23 1 0 3.218546 -0.089131 1.966709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1404429 0.4967992 0.4518111 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 432.2665656172 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 0.018355 0.008711 0.002875 Ang= 2.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.952005049917E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9979 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 0.000106144 -0.000142083 0.000225328 2 6 -0.000031477 -0.000228856 -0.000168458 3 6 -0.001082587 0.000078220 0.000244833 4 6 0.000170372 0.000101654 -0.000104371 5 8 -0.000076629 0.000263239 0.000133235 6 1 0.000058482 -0.000088659 0.000133960 7 1 0.000845676 0.000006714 -0.000408627 8 8 -0.000113207 0.000060013 -0.000047782 9 8 0.000040018 -0.000030655 -0.000046920 10 6 0.000445931 0.000615887 -0.000189395 11 6 -0.000905304 -0.000291284 -0.000078414 12 6 0.000085509 -0.000259157 0.000261462 13 6 -0.000164088 0.000313622 -0.000008131 14 6 0.000339643 -0.000030095 0.000012376 15 6 0.000261995 -0.000577189 0.000003149 16 1 0.000047077 0.000054628 0.000134259 17 1 0.000004115 0.000123389 -0.000063991 18 1 0.000032660 0.000050270 -0.000044226 19 1 -0.000095173 0.000077915 -0.000062313 20 1 0.000086338 -0.000054542 -0.000001474 21 1 -0.000031858 -0.000074475 0.000041649 22 1 -0.000057439 -0.000010257 -0.000005798 23 1 0.000033801 0.000041699 0.000039647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082587 RMS 0.000266072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000999225 RMS 0.000226234 Search for a saddle point. Step number 88 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01987 0.00060 0.00131 0.00332 0.00929 Eigenvalues --- 0.01505 0.01995 0.02156 0.02857 0.03192 Eigenvalues --- 0.03789 0.03900 0.04147 0.04664 0.04703 Eigenvalues --- 0.05218 0.05639 0.06453 0.06843 0.07963 Eigenvalues --- 0.07978 0.08668 0.09280 0.10337 0.11117 Eigenvalues --- 0.12076 0.12442 0.13877 0.14467 0.15357 Eigenvalues --- 0.17198 0.17866 0.20950 0.22910 0.24158 Eigenvalues --- 0.25134 0.29278 0.31477 0.31785 0.32231 Eigenvalues --- 0.32703 0.33054 0.35689 0.36143 0.36309 Eigenvalues --- 0.36474 0.37333 0.38157 0.39261 0.40963 Eigenvalues --- 0.41601 0.43539 0.45615 0.49061 0.55681 Eigenvalues --- 0.64933 0.74234 0.77851 0.84203 1.18512 Eigenvalues --- 1.20104 1.98831 8.67808 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D38 D39 1 0.40134 0.33932 0.31627 0.23033 0.21096 D40 D30 D31 D15 D34 1 0.20765 0.19566 0.18579 -0.17777 -0.16687 RFO step: Lambda0=3.793832355D-05 Lambda=-4.63623394D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03200555 RMS(Int)= 0.00025981 Iteration 2 RMS(Cart)= 0.00041995 RMS(Int)= 0.00005228 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82922 0.00014 0.00000 0.00009 0.00009 2.82931 R2 2.66336 0.00024 0.00000 0.00017 0.00017 2.66353 R3 2.29908 0.00007 0.00000 -0.00003 -0.00003 2.29904 R4 2.54844 0.00020 0.00000 -0.00011 -0.00011 2.54833 R5 2.06052 0.00003 0.00000 0.00000 0.00000 2.06051 R6 2.82887 0.00010 0.00000 0.00001 0.00001 2.82887 R7 2.06313 -0.00100 0.00000 -0.00005 -0.00005 2.06308 R8 2.66284 -0.00015 0.00000 -0.00017 -0.00017 2.66267 R9 2.29992 0.00004 0.00000 0.00006 0.00006 2.29998 R10 8.93523 -0.00005 0.00000 -0.07415 -0.07415 8.86108 R11 2.74026 -0.00067 0.00000 -0.00063 -0.00062 2.73965 R12 2.53849 -0.00045 0.00000 -0.00027 -0.00028 2.53821 R13 2.07826 -0.00011 0.00000 0.00010 0.00010 2.07836 R14 2.53730 0.00020 0.00000 -0.00022 -0.00020 2.53710 R15 2.07828 -0.00007 0.00000 0.00007 0.00007 2.07835 R16 2.80228 0.00019 0.00000 -0.00049 -0.00049 2.80179 R17 2.08014 0.00003 0.00000 0.00022 0.00022 2.08036 R18 2.87412 -0.00024 0.00000 0.00019 0.00018 2.87431 R19 2.12411 -0.00011 0.00000 0.00031 0.00031 2.12442 R20 2.12782 0.00001 0.00000 0.00001 0.00001 2.12783 R21 2.80303 0.00012 0.00000 -0.00045 -0.00046 2.80256 R22 2.13105 0.00003 0.00000 0.00012 0.00012 2.13117 R23 2.12270 0.00001 0.00000 0.00041 0.00041 2.12312 R24 2.07918 0.00002 0.00000 0.00024 0.00024 2.07941 A1 1.88951 0.00006 0.00000 0.00005 0.00005 1.88956 A2 2.35191 -0.00004 0.00000 0.00002 0.00002 2.35194 A3 2.04176 -0.00002 0.00000 -0.00008 -0.00008 2.04168 A4 1.88481 -0.00016 0.00000 -0.00007 -0.00007 1.88474 A5 2.12332 0.00007 0.00000 -0.00006 -0.00006 2.12326 A6 2.27504 0.00009 0.00000 0.00013 0.00013 2.27517 A7 1.88431 0.00007 0.00000 0.00003 0.00003 1.88434 A8 2.27507 0.00035 0.00000 0.00034 0.00034 2.27541 A9 2.12378 -0.00042 0.00000 -0.00037 -0.00037 2.12341 A10 1.89007 0.00005 0.00000 0.00013 0.00012 1.89019 A11 2.35106 -0.00012 0.00000 -0.00027 -0.00027 2.35079 A12 2.04203 0.00007 0.00000 0.00015 0.00015 2.04218 A13 1.87592 -0.00002 0.00000 -0.00011 -0.00012 1.87580 A14 1.31545 0.00088 0.00000 -0.01300 -0.01300 1.30246 A15 1.66368 0.00059 0.00000 0.03835 0.03828 1.70196 A16 1.33763 -0.00068 0.00000 -0.02215 -0.02207 1.31556 A17 1.73163 0.00000 0.00000 -0.01709 -0.01708 1.71455 A18 2.10288 0.00016 0.00000 0.00070 0.00074 2.10362 A19 2.04981 -0.00018 0.00000 -0.00035 -0.00026 2.04956 A20 2.13038 0.00003 0.00000 -0.00032 -0.00046 2.12992 A21 2.10385 -0.00006 0.00000 0.00041 0.00033 2.10418 A22 2.05011 0.00006 0.00000 -0.00016 -0.00012 2.04999 A23 2.12918 0.00000 0.00000 -0.00025 -0.00021 2.12898 A24 2.13936 0.00001 0.00000 0.00223 0.00214 2.14150 A25 2.12289 0.00003 0.00000 -0.00089 -0.00085 2.12204 A26 2.02061 -0.00004 0.00000 -0.00130 -0.00126 2.01936 A27 2.00165 -0.00018 0.00000 0.00352 0.00339 2.00504 A28 1.90720 0.00008 0.00000 -0.00223 -0.00219 1.90501 A29 1.87820 0.00010 0.00000 -0.00009 -0.00005 1.87815 A30 1.89927 -0.00002 0.00000 -0.00029 -0.00024 1.89902 A31 1.90931 0.00008 0.00000 -0.00042 -0.00040 1.90891 A32 1.86332 -0.00006 0.00000 -0.00076 -0.00078 1.86254 A33 2.00078 -0.00003 0.00000 0.00376 0.00360 2.00437 A34 1.90576 -0.00002 0.00000 -0.00031 -0.00027 1.90550 A35 1.89983 0.00001 0.00000 -0.00045 -0.00040 1.89943 A36 1.88259 0.00008 0.00000 -0.00026 -0.00021 1.88238 A37 1.90926 -0.00006 0.00000 -0.00255 -0.00250 1.90676 A38 1.86056 0.00002 0.00000 -0.00047 -0.00049 1.86007 A39 2.13787 0.00005 0.00000 0.00236 0.00223 2.14010 A40 2.12363 -0.00007 0.00000 -0.00071 -0.00064 2.12299 A41 2.02125 0.00003 0.00000 -0.00165 -0.00159 2.01966 D1 0.00334 -0.00010 0.00000 -0.00111 -0.00111 0.00223 D2 3.14065 0.00008 0.00000 -0.00033 -0.00033 3.14033 D3 3.14153 -0.00006 0.00000 -0.00185 -0.00185 3.13968 D4 -0.00434 0.00012 0.00000 -0.00106 -0.00106 -0.00540 D5 -0.01296 0.00007 0.00000 0.00164 0.00164 -0.01132 D6 3.13135 0.00004 0.00000 0.00222 0.00222 3.13357 D7 0.00716 0.00008 0.00000 0.00015 0.00015 0.00730 D8 3.14096 0.00022 0.00000 0.00051 0.00051 3.14147 D9 -3.12965 -0.00011 0.00000 -0.00073 -0.00073 -3.13039 D10 0.00415 0.00002 0.00000 -0.00037 -0.00037 0.00378 D11 -0.01542 -0.00004 0.00000 0.00087 0.00087 -0.01455 D12 3.11697 -0.00003 0.00000 0.00226 0.00226 3.11923 D13 3.13315 -0.00017 0.00000 0.00054 0.00054 3.13369 D14 -0.01765 -0.00016 0.00000 0.00193 0.00193 -0.01572 D15 -1.65723 -0.00078 0.00000 0.00835 0.00835 -1.64888 D16 1.47565 -0.00063 0.00000 0.00876 0.00876 1.48441 D17 0.01722 -0.00002 0.00000 -0.00155 -0.00155 0.01567 D18 -3.11703 -0.00003 0.00000 -0.00266 -0.00266 -3.11969 D19 0.12843 0.00041 0.00000 -0.02288 -0.02295 0.10548 D20 -1.96778 0.00035 0.00000 -0.01580 -0.01549 -1.98327 D21 2.20453 0.00036 0.00000 -0.01751 -0.01775 2.18677 D22 -1.48346 0.00031 0.00000 0.01509 0.01517 -1.46829 D23 1.66773 0.00034 0.00000 0.01428 0.01435 1.68209 D24 -0.12878 -0.00015 0.00000 0.01168 0.01168 -0.11710 D25 3.02241 -0.00012 0.00000 0.01088 0.01086 3.03327 D26 2.99726 0.00001 0.00000 0.01347 0.01346 3.01072 D27 -0.13474 0.00004 0.00000 0.01266 0.01264 -0.12210 D28 1.50105 0.00037 0.00000 0.03522 0.03527 1.53632 D29 -1.60741 0.00034 0.00000 0.03505 0.03509 -1.57232 D30 -0.04056 0.00012 0.00000 0.00304 0.00303 -0.03752 D31 3.13417 0.00009 0.00000 0.00287 0.00285 3.13702 D32 3.11732 -0.00005 0.00000 0.00116 0.00117 3.11850 D33 0.00887 -0.00008 0.00000 0.00100 0.00099 0.00986 D34 -0.01516 0.00003 0.00000 -0.00081 -0.00080 -0.01596 D35 -3.12790 0.00008 0.00000 -0.00257 -0.00258 -3.13048 D36 3.11640 0.00000 0.00000 0.00003 0.00005 3.11645 D37 0.00365 0.00005 0.00000 -0.00172 -0.00172 0.00193 D38 0.29855 0.00010 0.00000 -0.02237 -0.02239 0.27616 D39 2.43607 0.00002 0.00000 -0.02197 -0.02200 2.41406 D40 -1.83013 0.00005 0.00000 -0.02408 -0.02408 -1.85421 D41 -2.87032 0.00006 0.00000 -0.02071 -0.02071 -2.89103 D42 -0.73280 -0.00003 0.00000 -0.02031 -0.02032 -0.75313 D43 1.28419 0.00000 0.00000 -0.02242 -0.02241 1.26178 D44 -0.42981 -0.00010 0.00000 0.03416 0.03416 -0.39565 D45 1.68430 -0.00004 0.00000 0.03617 0.03615 1.72045 D46 -2.57411 -0.00002 0.00000 0.03519 0.03520 -2.53891 D47 -2.57161 -0.00007 0.00000 0.03483 0.03483 -2.53678 D48 -0.45750 -0.00001 0.00000 0.03683 0.03683 -0.42067 D49 1.56727 0.00001 0.00000 0.03586 0.03588 1.60315 D50 1.68186 -0.00004 0.00000 0.03614 0.03612 1.71798 D51 -2.48721 0.00002 0.00000 0.03814 0.03812 -2.44909 D52 -0.46244 0.00005 0.00000 0.03717 0.03717 -0.42527 D53 0.32274 0.00007 0.00000 -0.02602 -0.02603 0.29670 D54 -2.85018 0.00010 0.00000 -0.02585 -0.02585 -2.87603 D55 -1.80406 0.00006 0.00000 -0.02793 -0.02793 -1.83199 D56 1.30621 0.00008 0.00000 -0.02776 -0.02775 1.27846 D57 2.46195 0.00002 0.00000 -0.02590 -0.02593 2.43602 D58 -0.71097 0.00005 0.00000 -0.02573 -0.02574 -0.73671 Item Value Threshold Converged? Maximum Force 0.000999 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.129597 0.001800 NO RMS Displacement 0.031873 0.001200 NO Predicted change in Energy=-4.870609D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780409 -0.927570 6.479068 2 6 0 -0.591663 -1.395338 6.853541 3 6 0 -1.196518 -0.404608 7.539910 4 6 0 -0.242727 0.745892 7.626888 5 8 0 0.953348 0.378985 6.978712 6 1 0 -0.955695 -2.384001 6.572570 7 1 0 -2.194018 -0.356657 7.981022 8 8 0 -0.291041 1.863399 8.106648 9 8 0 1.716360 -1.415520 5.874072 10 6 0 -2.615761 1.594866 3.738243 11 6 0 -1.275678 1.309649 3.264291 12 6 0 -0.255217 2.126890 3.569709 13 6 0 -0.429265 3.358469 4.376649 14 6 0 -1.739879 3.440776 5.144120 15 6 0 -2.835116 2.602833 4.598456 16 1 0 -3.432960 0.965832 3.356010 17 1 0 -1.137258 0.411209 2.645226 18 1 0 0.766934 1.932112 3.210265 19 1 0 0.423024 3.445965 5.104498 20 1 0 -1.563740 3.126540 6.212805 21 1 0 -3.845062 2.838051 4.966574 22 1 0 -2.074542 4.512796 5.176292 23 1 0 -0.349847 4.237724 3.677737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497204 0.000000 3 C 2.303717 1.348516 0.000000 4 C 2.272614 2.303191 1.496975 0.000000 5 O 1.409481 2.356045 2.356031 1.409024 0.000000 6 H 2.268037 1.090376 2.216244 3.378779 3.382822 7 H 3.380684 2.217568 1.091735 2.269044 3.384037 8 O 3.403899 3.504286 2.506978 1.217097 2.241479 9 O 1.216602 2.507337 3.504542 3.403247 2.241130 10 C 5.040712 4.769001 4.523806 4.633963 4.971674 11 C 4.423509 4.546157 4.607153 4.518524 4.430757 12 C 4.343572 4.827301 4.801773 4.285792 4.017101 13 C 4.924795 5.362840 4.975505 4.174256 4.190427 14 C 5.216933 5.256283 4.563117 3.958283 4.471439 15 C 5.391889 5.109193 4.514627 4.397740 4.996356 16 H 5.575925 5.087319 4.938097 5.335387 5.719095 17 H 4.490893 4.612071 4.962560 5.072391 4.811524 18 H 4.343159 5.117730 5.297285 4.683278 4.080213 19 H 4.598367 5.246614 4.835397 3.754473 3.633220 20 H 4.690601 4.669353 3.790128 3.067929 3.804130 21 H 6.153253 5.662758 4.914437 4.942795 5.755036 22 H 6.280570 6.318080 5.526164 4.852890 5.431872 23 H 5.983744 6.471135 6.097908 5.272586 5.242578 6 7 8 9 10 6 H 0.000000 7 H 2.761757 0.000000 8 O 4.564600 2.926731 0.000000 9 O 2.926728 4.566342 4.445826 0.000000 10 C 5.159516 4.689082 4.955744 5.691350 0.000000 11 C 4.968918 5.086007 4.972381 4.815578 1.449759 12 C 5.464062 5.420944 4.544725 4.663247 2.425617 13 C 6.170507 5.468823 4.020850 5.443983 2.880733 14 C 6.048425 4.761802 3.655656 6.005167 2.480130 15 C 5.683121 4.539972 4.396191 6.204054 1.343161 16 H 5.263504 4.967362 5.765921 6.207010 1.099818 17 H 4.823918 5.493366 5.714199 4.680333 2.186710 18 H 5.735972 6.063482 5.009850 4.382227 3.440220 19 H 6.168031 5.439047 3.468041 5.089106 3.811487 20 H 5.555647 3.956830 2.608051 5.612852 3.094549 21 H 6.180412 4.692441 4.841599 7.060158 2.136701 22 H 7.125112 5.620708 4.334417 7.071263 3.297760 23 H 7.252196 6.559540 5.025548 6.407204 3.481770 11 12 13 14 15 11 C 0.000000 12 C 1.342574 0.000000 13 C 2.480206 1.482644 0.000000 14 C 2.879400 2.531657 1.521018 0.000000 15 C 2.425730 2.817928 2.531463 1.483052 0.000000 16 H 2.186433 3.389952 3.973487 3.491304 2.140294 17 H 1.099816 2.139211 3.490762 3.973147 3.391319 18 H 2.136034 1.100877 2.196779 3.507131 3.918125 19 H 3.291777 2.134373 1.124196 2.163272 3.403297 20 H 3.475314 3.114079 2.170782 1.127767 2.120564 21 H 3.440278 3.917138 3.505213 2.196952 1.100377 22 H 3.814981 3.403469 2.163061 1.123504 2.135492 23 H 3.098665 2.115714 1.125999 2.172002 3.114025 16 17 18 19 20 16 H 0.000000 17 H 2.466388 0.000000 18 H 4.312081 2.501672 0.000000 19 H 4.906820 4.206215 2.449111 0.000000 20 H 4.040287 4.503613 3.984212 2.297304 0.000000 21 H 2.503787 4.313980 5.017555 4.313368 2.615483 22 H 4.211850 4.909971 4.312676 2.716821 1.804712 23 H 4.507147 4.040831 2.604146 1.805508 3.022389 21 22 23 21 H 0.000000 22 H 2.446119 0.000000 23 H 3.979537 2.301283 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.420062 -0.806135 0.121841 2 6 0 -2.356303 -0.357558 -1.305161 3 6 0 -1.827791 0.882854 -1.328554 4 6 0 -1.519865 1.280199 0.081493 5 8 0 -1.908581 0.226931 0.932888 6 1 0 -2.698587 -0.994724 -2.121115 7 1 0 -1.619146 1.546881 -2.169637 8 8 0 -1.027371 2.261843 0.606040 9 8 0 -2.802095 -1.813594 0.686815 10 6 0 2.397619 -0.732633 -1.359145 11 6 0 1.897791 -1.644128 -0.348625 12 6 0 1.821838 -1.263390 0.936588 13 6 0 2.252827 0.076803 1.401737 14 6 0 2.428742 1.110568 0.299976 15 6 0 2.665769 0.546948 -1.051169 16 1 0 2.557147 -1.135105 -2.370168 17 1 0 1.596365 -2.649534 -0.677101 18 1 0 1.454765 -1.945120 1.719169 19 1 0 1.507160 0.465620 2.147806 20 1 0 1.506193 1.757137 0.247914 21 1 0 3.049690 1.253236 -1.802562 22 1 0 3.281131 1.789752 0.572744 23 1 0 3.226264 -0.050751 1.953121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1345182 0.5044885 0.4577837 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 432.9593412539 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000709 -0.003041 -0.001430 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.951978945264E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9979 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 0.000107645 -0.000113640 0.000195086 2 6 0.000045297 -0.000277991 -0.000146132 3 6 -0.001105214 0.000146857 0.000290528 4 6 0.000197642 0.000080871 -0.000040849 5 8 -0.000085512 0.000195454 0.000180502 6 1 0.000048114 -0.000076067 0.000110666 7 1 0.000822225 -0.000027586 -0.000429218 8 8 -0.000111230 0.000086391 -0.000082908 9 8 0.000035568 -0.000031281 -0.000068352 10 6 0.000316984 0.000545670 -0.000196808 11 6 -0.000839805 -0.000300948 -0.000059221 12 6 0.000108551 -0.000241888 0.000194535 13 6 -0.000186277 0.000298362 -0.000022601 14 6 0.000308297 0.000009681 0.000018539 15 6 0.000303464 -0.000581180 0.000079483 16 1 0.000030724 0.000084235 0.000098888 17 1 0.000019542 0.000109883 -0.000033605 18 1 0.000030619 0.000056105 -0.000045360 19 1 -0.000069007 0.000112264 -0.000036893 20 1 0.000096371 -0.000080965 -0.000020701 21 1 -0.000045932 -0.000010563 -0.000049876 22 1 -0.000041587 -0.000008494 0.000049032 23 1 0.000013520 0.000024830 0.000015266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105214 RMS 0.000258590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001162591 RMS 0.000224516 Search for a saddle point. Step number 89 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01360 0.00051 0.00098 0.00283 0.00961 Eigenvalues --- 0.01500 0.01987 0.02149 0.02852 0.03175 Eigenvalues --- 0.03791 0.03895 0.04143 0.04666 0.04701 Eigenvalues --- 0.05215 0.05638 0.06453 0.06841 0.07967 Eigenvalues --- 0.07978 0.08670 0.09276 0.10336 0.11111 Eigenvalues --- 0.12079 0.12434 0.13870 0.14450 0.15344 Eigenvalues --- 0.17137 0.17860 0.21034 0.22999 0.24181 Eigenvalues --- 0.25137 0.29281 0.31477 0.31794 0.32238 Eigenvalues --- 0.32710 0.33058 0.35702 0.36144 0.36321 Eigenvalues --- 0.36487 0.37333 0.38163 0.39310 0.40983 Eigenvalues --- 0.41616 0.43567 0.45653 0.49108 0.55730 Eigenvalues --- 0.65053 0.74286 0.77861 0.84233 1.18512 Eigenvalues --- 1.20105 1.98974 8.67974 Eigenvectors required to have negative eigenvalues: D39 D38 D40 D34 D31 1 -0.27160 -0.26762 -0.26606 0.23741 -0.22329 D30 D56 D58 D55 D57 1 -0.21418 0.19475 0.19346 0.18563 0.18434 RFO step: Lambda0=3.522650616D-05 Lambda=-4.14800991D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04196884 RMS(Int)= 0.00043540 Iteration 2 RMS(Cart)= 0.00073201 RMS(Int)= 0.00006487 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00006487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82931 0.00012 0.00000 -0.00001 -0.00001 2.82930 R2 2.66353 0.00020 0.00000 0.00005 0.00005 2.66358 R3 2.29904 0.00007 0.00000 0.00003 0.00003 2.29908 R4 2.54833 0.00026 0.00000 -0.00007 -0.00007 2.54826 R5 2.06051 0.00002 0.00000 -0.00002 -0.00002 2.06050 R6 2.82887 0.00011 0.00000 -0.00036 -0.00036 2.82851 R7 2.06308 -0.00097 0.00000 -0.00096 -0.00096 2.06212 R8 2.66267 -0.00015 0.00000 0.00025 0.00025 2.66292 R9 2.29998 0.00005 0.00000 -0.00006 -0.00006 2.29993 R10 8.86108 0.00001 0.00000 -0.04330 -0.04330 8.81778 R11 2.73965 -0.00059 0.00000 0.00028 0.00024 2.73989 R12 2.53821 -0.00040 0.00000 -0.00011 -0.00015 2.53805 R13 2.07836 -0.00011 0.00000 -0.00019 -0.00019 2.07817 R14 2.53710 0.00020 0.00000 0.00003 0.00003 2.53713 R15 2.07835 -0.00007 0.00000 -0.00005 -0.00005 2.07830 R16 2.80179 0.00020 0.00000 0.00029 0.00033 2.80212 R17 2.08036 0.00003 0.00000 0.00001 0.00001 2.08037 R18 2.87431 -0.00023 0.00000 -0.00008 -0.00004 2.87427 R19 2.12442 -0.00007 0.00000 0.00011 0.00011 2.12453 R20 2.12783 0.00001 0.00000 -0.00034 -0.00034 2.12749 R21 2.80256 0.00013 0.00000 -0.00005 -0.00005 2.80251 R22 2.13117 0.00002 0.00000 0.00025 0.00025 2.13142 R23 2.12312 0.00001 0.00000 -0.00041 -0.00041 2.12271 R24 2.07941 0.00002 0.00000 -0.00009 -0.00009 2.07932 A1 1.88956 0.00004 0.00000 -0.00012 -0.00012 1.88944 A2 2.35194 -0.00004 0.00000 0.00021 0.00021 2.35215 A3 2.04168 0.00000 0.00000 -0.00010 -0.00010 2.04159 A4 1.88474 -0.00014 0.00000 -0.00010 -0.00010 1.88465 A5 2.12326 0.00006 0.00000 0.00046 0.00046 2.12372 A6 2.27517 0.00008 0.00000 -0.00037 -0.00037 2.27480 A7 1.88434 0.00004 0.00000 0.00036 0.00036 1.88470 A8 2.27541 0.00033 0.00000 -0.00253 -0.00253 2.27288 A9 2.12341 -0.00037 0.00000 0.00216 0.00216 2.12558 A10 1.89019 0.00003 0.00000 -0.00027 -0.00028 1.88992 A11 2.35079 -0.00009 0.00000 0.00046 0.00046 2.35125 A12 2.04218 0.00006 0.00000 -0.00018 -0.00018 2.04200 A13 1.87580 0.00002 0.00000 0.00019 0.00018 1.87599 A14 1.30246 0.00116 0.00000 0.01913 0.01913 1.32159 A15 1.70196 0.00057 0.00000 -0.03990 -0.04006 1.66190 A16 1.31556 -0.00062 0.00000 0.04156 0.04167 1.35723 A17 1.71455 -0.00001 0.00000 -0.00110 -0.00114 1.71341 A18 2.10362 0.00013 0.00000 -0.00066 -0.00051 2.10310 A19 2.04956 -0.00016 0.00000 0.00066 0.00058 2.05014 A20 2.12992 0.00002 0.00000 -0.00001 -0.00008 2.12984 A21 2.10418 -0.00006 0.00000 -0.00019 -0.00031 2.10388 A22 2.04999 0.00008 0.00000 -0.00056 -0.00051 2.04948 A23 2.12898 -0.00002 0.00000 0.00068 0.00073 2.12971 A24 2.14150 0.00000 0.00000 -0.00001 -0.00005 2.14145 A25 2.12204 0.00003 0.00000 -0.00005 -0.00004 2.12200 A26 2.01936 -0.00004 0.00000 0.00012 0.00014 2.01950 A27 2.00504 -0.00015 0.00000 -0.00135 -0.00134 2.00370 A28 1.90501 0.00008 0.00000 -0.00075 -0.00076 1.90425 A29 1.87815 0.00009 0.00000 0.00131 0.00131 1.87946 A30 1.89902 -0.00003 0.00000 -0.00124 -0.00125 1.89778 A31 1.90891 0.00007 0.00000 0.00161 0.00160 1.91052 A32 1.86254 -0.00005 0.00000 0.00059 0.00059 1.86313 A33 2.00437 -0.00005 0.00000 -0.00114 -0.00118 2.00319 A34 1.90550 -0.00001 0.00000 -0.00136 -0.00134 1.90415 A35 1.89943 0.00001 0.00000 0.00157 0.00158 1.90101 A36 1.88238 0.00008 0.00000 -0.00101 -0.00099 1.88139 A37 1.90676 -0.00004 0.00000 0.00165 0.00167 1.90842 A38 1.86007 0.00001 0.00000 0.00034 0.00034 1.86041 A39 2.14010 0.00007 0.00000 -0.00106 -0.00119 2.13891 A40 2.12299 -0.00009 0.00000 0.00003 0.00009 2.12308 A41 2.01966 0.00003 0.00000 0.00112 0.00118 2.02084 D1 0.00223 -0.00007 0.00000 -0.00339 -0.00339 -0.00116 D2 3.14033 0.00008 0.00000 -0.00641 -0.00641 3.13392 D3 3.13968 -0.00004 0.00000 -0.00384 -0.00384 3.13585 D4 -0.00540 0.00011 0.00000 -0.00685 -0.00685 -0.01226 D5 -0.01132 0.00005 0.00000 0.00452 0.00452 -0.00680 D6 3.13357 0.00002 0.00000 0.00488 0.00488 3.13845 D7 0.00730 0.00006 0.00000 0.00088 0.00088 0.00818 D8 3.14147 0.00023 0.00000 -0.00012 -0.00012 3.14135 D9 -3.13039 -0.00011 0.00000 0.00425 0.00425 -3.12614 D10 0.00378 0.00006 0.00000 0.00324 0.00324 0.00702 D11 -0.01455 -0.00004 0.00000 0.00191 0.00191 -0.01264 D12 3.11923 -0.00004 0.00000 0.00270 0.00270 3.12193 D13 3.13369 -0.00019 0.00000 0.00283 0.00283 3.13652 D14 -0.01572 -0.00019 0.00000 0.00362 0.00362 -0.01209 D15 -1.64888 -0.00072 0.00000 -0.00960 -0.00960 -1.65849 D16 1.48441 -0.00054 0.00000 -0.01074 -0.01074 1.47367 D17 0.01567 -0.00001 0.00000 -0.00400 -0.00400 0.01166 D18 -3.11969 0.00000 0.00000 -0.00464 -0.00464 -3.12433 D19 0.10548 0.00037 0.00000 0.04581 0.04539 0.15087 D20 -1.98327 0.00036 0.00000 0.03738 0.03781 -1.94546 D21 2.18677 0.00034 0.00000 0.03667 0.03666 2.22344 D22 -1.46829 0.00024 0.00000 -0.03473 -0.03462 -1.50291 D23 1.68209 0.00029 0.00000 -0.02688 -0.02679 1.65530 D24 -0.11710 -0.00015 0.00000 -0.00942 -0.00943 -0.12652 D25 3.03327 -0.00011 0.00000 -0.00157 -0.00159 3.03168 D26 3.01072 -0.00003 0.00000 -0.01109 -0.01110 2.99961 D27 -0.12210 0.00002 0.00000 -0.00324 -0.00327 -0.12537 D28 1.53632 0.00037 0.00000 -0.02901 -0.02895 1.50737 D29 -1.57232 0.00031 0.00000 -0.03218 -0.03212 -1.60444 D30 -0.03752 0.00010 0.00000 -0.00620 -0.00619 -0.04372 D31 3.13702 0.00004 0.00000 -0.00936 -0.00937 3.12765 D32 3.11850 -0.00003 0.00000 -0.00445 -0.00445 3.11405 D33 0.00986 -0.00009 0.00000 -0.00762 -0.00762 0.00224 D34 -0.01596 0.00004 0.00000 0.01359 0.01360 -0.00236 D35 -3.13048 0.00009 0.00000 0.01095 0.01095 -3.11952 D36 3.11645 0.00000 0.00000 0.00537 0.00540 3.12184 D37 0.00193 0.00005 0.00000 0.00274 0.00275 0.00468 D38 0.27616 0.00010 0.00000 -0.00269 -0.00271 0.27345 D39 2.41406 0.00002 0.00000 -0.00586 -0.00586 2.40820 D40 -1.85421 0.00005 0.00000 -0.00485 -0.00486 -1.85907 D41 -2.89103 0.00005 0.00000 -0.00021 -0.00021 -2.89124 D42 -0.75313 -0.00003 0.00000 -0.00337 -0.00336 -0.75649 D43 1.26178 0.00000 0.00000 -0.00236 -0.00236 1.25942 D44 -0.39565 -0.00012 0.00000 -0.01161 -0.01162 -0.40727 D45 1.72045 -0.00005 0.00000 -0.01472 -0.01472 1.70573 D46 -2.53891 -0.00003 0.00000 -0.01419 -0.01418 -2.55310 D47 -2.53678 -0.00009 0.00000 -0.00873 -0.00874 -2.54551 D48 -0.42067 -0.00003 0.00000 -0.01184 -0.01184 -0.43251 D49 1.60315 -0.00001 0.00000 -0.01130 -0.01130 1.59185 D50 1.71798 -0.00006 0.00000 -0.00963 -0.00963 1.70835 D51 -2.44909 0.00001 0.00000 -0.01273 -0.01274 -2.46183 D52 -0.42527 0.00003 0.00000 -0.01220 -0.01220 -0.43747 D53 0.29670 0.00008 0.00000 0.01635 0.01636 0.31306 D54 -2.87603 0.00014 0.00000 0.01933 0.01935 -2.85669 D55 -1.83199 0.00007 0.00000 0.01962 0.01961 -1.81237 D56 1.27846 0.00012 0.00000 0.02259 0.02260 1.30107 D57 2.43602 0.00003 0.00000 0.01889 0.01888 2.45490 D58 -0.73671 0.00009 0.00000 0.02186 0.02187 -0.71485 Item Value Threshold Converged? Maximum Force 0.001163 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.154144 0.001800 NO RMS Displacement 0.041902 0.001200 NO Predicted change in Energy=-3.435984D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817771 -0.909032 6.486586 2 6 0 -0.553171 -1.403129 6.830090 3 6 0 -1.188657 -0.427980 7.511002 4 6 0 -0.257795 0.738648 7.624282 5 8 0 0.956182 0.398333 6.994868 6 1 0 -0.895672 -2.394695 6.532785 7 1 0 -2.195470 -0.402909 7.931095 8 8 0 -0.334290 1.850968 8.112287 9 8 0 1.775289 -1.377333 5.900058 10 6 0 -2.643074 1.616397 3.748371 11 6 0 -1.303762 1.288955 3.299817 12 6 0 -0.269722 2.092761 3.595116 13 6 0 -0.424574 3.341873 4.379008 14 6 0 -1.738836 3.461873 5.135152 15 6 0 -2.848864 2.646509 4.585261 16 1 0 -3.470628 1.001495 3.365704 17 1 0 -1.179214 0.374295 2.701971 18 1 0 0.750604 1.871456 3.245969 19 1 0 0.423071 3.423111 5.113071 20 1 0 -1.578275 3.147763 6.206463 21 1 0 -3.858396 2.919621 4.927284 22 1 0 -2.047317 4.541681 5.160254 23 1 0 -0.321112 4.207635 3.666815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497200 0.000000 3 C 2.303604 1.348480 0.000000 4 C 2.272893 2.303301 1.496782 0.000000 5 O 1.409507 2.355963 2.355742 1.409154 0.000000 6 H 2.268307 1.090368 2.216014 3.378771 3.382882 7 H 3.379702 2.215806 1.091228 2.269774 3.383994 8 O 3.404078 3.504437 2.507008 1.217068 2.241448 9 O 1.216619 2.507459 3.504481 3.403492 2.241101 10 C 5.084591 4.793978 4.522411 4.634943 4.997807 11 C 4.414470 4.502614 4.549197 4.483067 4.421986 12 C 4.307435 4.771441 4.746867 4.250641 3.991521 13 C 4.904640 5.342226 4.960342 4.163700 4.172965 14 C 5.240937 5.286479 4.591113 3.975576 4.484077 15 C 5.449873 5.168077 4.557272 4.425971 5.033773 16 H 5.637409 5.127937 4.943105 5.341056 5.755978 17 H 4.467458 4.537899 4.875501 5.021047 4.794732 18 H 4.270506 5.026794 5.219066 4.633546 4.033187 19 H 4.561775 5.214766 4.814420 3.738462 3.602034 20 H 4.719861 4.706417 3.826168 3.091555 3.821573 21 H 6.241517 5.764663 5.000953 4.999477 5.814805 22 H 6.299059 6.353077 5.564247 4.872051 5.436373 23 H 5.952179 6.445218 6.084352 5.263025 5.217107 6 7 8 9 10 6 H 0.000000 7 H 2.758978 0.000000 8 O 4.564606 2.928614 0.000000 9 O 2.927354 4.565254 4.445920 0.000000 10 C 5.186062 4.666168 4.942598 5.754486 0.000000 11 C 4.918119 5.010617 4.941215 4.832277 1.449888 12 C 5.399905 5.360745 4.524098 4.640730 2.425534 13 C 6.145641 5.456810 4.020985 5.424379 2.880402 14 C 6.079777 4.791904 3.664846 6.029267 2.479231 15 C 5.746438 4.573890 4.404075 6.269193 1.343081 16 H 5.309888 4.943801 5.752240 6.292965 1.099720 17 H 4.735276 5.383359 5.671506 4.693085 2.186471 18 H 5.631468 5.983519 4.985827 4.318425 3.440133 19 H 6.132009 5.425536 3.469946 5.048970 3.811544 20 H 5.593861 3.995316 2.619416 5.640635 3.085628 21 H 6.292640 4.777803 4.868838 7.151818 2.136641 22 H 7.164038 5.669962 4.346136 7.084797 3.302366 23 H 7.220434 6.553962 5.031528 6.369783 3.480326 11 12 13 14 15 11 C 0.000000 12 C 1.342590 0.000000 13 C 2.480343 1.482816 0.000000 14 C 2.877380 2.530706 1.520999 0.000000 15 C 2.425420 2.817623 2.530465 1.483024 0.000000 16 H 2.186842 3.389586 3.972732 3.490488 2.140089 17 H 1.099788 2.139629 3.491196 3.970728 3.390792 18 H 2.136031 1.100883 2.197031 3.506530 3.917982 19 H 3.290056 2.134005 1.124255 2.162367 3.404005 20 H 3.461087 3.105555 2.169861 1.127898 2.119893 21 H 3.440039 3.916241 3.502861 2.197675 1.100329 22 H 3.820252 3.406862 2.164066 1.123288 2.136532 23 H 3.101449 2.116712 1.125819 2.173043 3.109693 16 17 18 19 20 16 H 0.000000 17 H 2.466677 0.000000 18 H 4.311608 2.502324 0.000000 19 H 4.906975 4.204283 2.449690 0.000000 20 H 4.032044 4.486963 3.977080 2.297108 0.000000 21 H 2.503618 4.313781 5.016806 4.314971 2.624366 22 H 4.216531 4.915675 4.315432 2.712239 1.804871 23 H 4.504381 4.044967 2.604499 1.805809 3.025492 21 22 23 21 H 0.000000 22 H 2.442408 0.000000 23 H 3.969904 2.306888 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436397 -0.785862 0.124289 2 6 0 -2.353009 -0.359569 -1.308516 3 6 0 -1.807024 0.872893 -1.345069 4 6 0 -1.505553 1.286726 0.061421 5 8 0 -1.913970 0.250293 0.924392 6 1 0 -2.693816 -1.004821 -2.118702 7 1 0 -1.582205 1.519152 -2.195119 8 8 0 -1.006041 2.269859 0.576389 9 8 0 -2.840706 -1.777944 0.700892 10 6 0 2.427569 -0.714657 -1.355516 11 6 0 1.865617 -1.634425 -0.385767 12 6 0 1.769400 -1.287479 0.907646 13 6 0 2.223475 0.027814 1.420056 14 6 0 2.454332 1.084183 0.350370 15 6 0 2.725855 0.547117 -1.005061 16 1 0 2.609297 -1.096505 -2.370676 17 1 0 1.542036 -2.620119 -0.750783 18 1 0 1.364622 -1.979898 1.661739 19 1 0 1.467190 0.417419 2.155032 20 1 0 1.543645 1.746177 0.282798 21 1 0 3.164887 1.256948 -1.722079 22 1 0 3.307097 1.743097 0.667229 23 1 0 3.177396 -0.139564 1.994066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1426091 0.5023950 0.4570447 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 432.9963061128 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.002623 0.003798 0.004596 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.951880128158E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9979 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 0.000057548 -0.000060239 0.000184995 2 6 0.000180731 -0.000243554 -0.000371181 3 6 -0.001040008 -0.000050702 0.000122236 4 6 0.000256308 0.000056368 0.000000814 5 8 -0.000028076 0.000134258 0.000300115 6 1 0.000129492 -0.000141204 0.000223886 7 1 0.000514080 0.000200681 -0.000183683 8 8 -0.000132415 0.000114401 -0.000140521 9 8 0.000007650 -0.000012082 -0.000108861 10 6 0.000440613 0.000286024 -0.000006301 11 6 -0.001050928 -0.000024497 -0.000503071 12 6 0.000198182 -0.000414412 0.000451504 13 6 -0.000182812 0.000242433 -0.000071893 14 6 0.000368978 -0.000096985 0.000147017 15 6 0.000133549 -0.000279348 -0.000083199 16 1 0.000030005 0.000068164 0.000001795 17 1 0.000091201 0.000115053 -0.000035379 18 1 0.000049055 0.000031949 0.000030877 19 1 -0.000002445 0.000180043 -0.000104767 20 1 0.000029062 -0.000010657 0.000010328 21 1 -0.000014237 -0.000142218 0.000172970 22 1 0.000010394 0.000014682 -0.000046636 23 1 -0.000045928 0.000031841 0.000008957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050928 RMS 0.000257775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001183483 RMS 0.000231264 Search for a saddle point. Step number 90 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00524 0.00067 0.00136 0.00202 0.00953 Eigenvalues --- 0.01499 0.01971 0.02145 0.02849 0.03159 Eigenvalues --- 0.03783 0.03891 0.04140 0.04664 0.04697 Eigenvalues --- 0.05207 0.05638 0.06444 0.06835 0.07966 Eigenvalues --- 0.07983 0.08668 0.09281 0.10330 0.11093 Eigenvalues --- 0.12081 0.12425 0.13846 0.14425 0.15331 Eigenvalues --- 0.17050 0.17850 0.21015 0.22907 0.24157 Eigenvalues --- 0.25132 0.29280 0.31477 0.31785 0.32230 Eigenvalues --- 0.32706 0.33056 0.35694 0.36143 0.36316 Eigenvalues --- 0.36478 0.37326 0.38159 0.39280 0.40976 Eigenvalues --- 0.41607 0.43553 0.45626 0.49097 0.55689 Eigenvalues --- 0.64898 0.74273 0.77846 0.84188 1.18512 Eigenvalues --- 1.20106 1.98786 8.67121 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D38 D40 1 -0.33918 -0.28796 -0.28014 -0.26290 -0.25839 D39 D30 D31 D34 D36 1 -0.25816 -0.19861 -0.19292 0.18540 0.15408 RFO step: Lambda0=1.334679520D-04 Lambda=-9.03013591D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07551158 RMS(Int)= 0.00147605 Iteration 2 RMS(Cart)= 0.00259115 RMS(Int)= 0.00018240 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00018240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82930 0.00009 0.00000 -0.00043 -0.00043 2.82887 R2 2.66358 0.00016 0.00000 -0.00109 -0.00109 2.66249 R3 2.29908 0.00006 0.00000 -0.00004 -0.00004 2.29904 R4 2.54826 0.00043 0.00000 -0.00012 -0.00012 2.54814 R5 2.06050 0.00003 0.00000 0.00019 0.00019 2.06068 R6 2.82851 0.00016 0.00000 -0.00048 -0.00048 2.82803 R7 2.06212 -0.00060 0.00000 0.00640 0.00640 2.06853 R8 2.66292 -0.00017 0.00000 0.00108 0.00108 2.66399 R9 2.29993 0.00006 0.00000 -0.00015 -0.00015 2.29977 R10 8.81778 0.00002 0.00000 -0.03470 -0.03470 8.78308 R11 2.73989 -0.00059 0.00000 0.00217 0.00211 2.74200 R12 2.53805 -0.00021 0.00000 0.00087 0.00079 2.53884 R13 2.07817 -0.00006 0.00000 0.00064 0.00064 2.07881 R14 2.53713 0.00022 0.00000 -0.00046 -0.00045 2.53667 R15 2.07830 -0.00007 0.00000 0.00062 0.00062 2.07892 R16 2.80212 0.00017 0.00000 -0.00173 -0.00166 2.80046 R17 2.08037 0.00003 0.00000 0.00017 0.00017 2.08054 R18 2.87427 -0.00020 0.00000 0.00059 0.00067 2.87494 R19 2.12453 -0.00006 0.00000 0.00058 0.00058 2.12512 R20 2.12749 0.00001 0.00000 0.00024 0.00024 2.12773 R21 2.80251 0.00019 0.00000 -0.00139 -0.00141 2.80110 R22 2.13142 0.00002 0.00000 -0.00006 -0.00006 2.13135 R23 2.12271 0.00001 0.00000 0.00050 0.00050 2.12320 R24 2.07932 0.00003 0.00000 0.00007 0.00007 2.07939 A1 1.88944 0.00008 0.00000 -0.00031 -0.00032 1.88912 A2 2.35215 -0.00006 0.00000 -0.00044 -0.00044 2.35171 A3 2.04159 -0.00001 0.00000 0.00075 0.00075 2.04233 A4 1.88465 -0.00013 0.00000 0.00105 0.00105 1.88570 A5 2.12372 0.00002 0.00000 -0.00111 -0.00111 2.12261 A6 2.27480 0.00011 0.00000 0.00005 0.00005 2.27485 A7 1.88470 -0.00005 0.00000 -0.00095 -0.00095 1.88375 A8 2.27288 0.00059 0.00000 0.00333 0.00333 2.27621 A9 2.12558 -0.00053 0.00000 -0.00239 -0.00239 2.12319 A10 1.88992 0.00009 0.00000 0.00030 0.00030 1.89022 A11 2.35125 -0.00012 0.00000 0.00043 0.00043 2.35168 A12 2.04200 0.00002 0.00000 -0.00072 -0.00072 2.04128 A13 1.87599 0.00002 0.00000 -0.00009 -0.00010 1.87589 A14 1.32159 0.00118 0.00000 -0.02285 -0.02285 1.29874 A15 1.66190 0.00066 0.00000 0.07503 0.07456 1.73646 A16 1.35723 -0.00067 0.00000 -0.05869 -0.05829 1.29894 A17 1.71341 0.00002 0.00000 -0.00884 -0.00902 1.70439 A18 2.10310 0.00013 0.00000 -0.00065 -0.00025 2.10285 A19 2.05014 -0.00021 0.00000 0.00123 0.00112 2.05126 A20 2.12984 0.00008 0.00000 -0.00068 -0.00099 2.12885 A21 2.10388 -0.00003 0.00000 0.00147 0.00113 2.10501 A22 2.04948 0.00013 0.00000 -0.00148 -0.00132 2.04816 A23 2.12971 -0.00010 0.00000 0.00007 0.00023 2.12994 A24 2.14145 0.00000 0.00000 0.00261 0.00240 2.14385 A25 2.12200 0.00006 0.00000 -0.00149 -0.00139 2.12061 A26 2.01950 -0.00006 0.00000 -0.00100 -0.00090 2.01859 A27 2.00370 -0.00013 0.00000 0.00488 0.00474 2.00844 A28 1.90425 0.00007 0.00000 -0.00212 -0.00208 1.90217 A29 1.87946 0.00008 0.00000 -0.00094 -0.00088 1.87857 A30 1.89778 -0.00001 0.00000 0.00054 0.00060 1.89837 A31 1.91052 0.00005 0.00000 -0.00183 -0.00180 1.90871 A32 1.86313 -0.00007 0.00000 -0.00095 -0.00097 1.86216 A33 2.00319 -0.00004 0.00000 0.00467 0.00440 2.00759 A34 1.90415 0.00002 0.00000 0.00086 0.00095 1.90510 A35 1.90101 -0.00004 0.00000 -0.00215 -0.00208 1.89893 A36 1.88139 0.00008 0.00000 -0.00180 -0.00171 1.87968 A37 1.90842 -0.00004 0.00000 -0.00152 -0.00143 1.90699 A38 1.86041 0.00002 0.00000 -0.00038 -0.00041 1.85999 A39 2.13891 0.00001 0.00000 0.00264 0.00225 2.14116 A40 2.12308 -0.00002 0.00000 0.00052 0.00071 2.12379 A41 2.02084 0.00002 0.00000 -0.00322 -0.00302 2.01782 D1 -0.00116 -0.00002 0.00000 0.00469 0.00469 0.00353 D2 3.13392 0.00017 0.00000 0.00454 0.00454 3.13846 D3 3.13585 -0.00003 0.00000 0.00264 0.00265 3.13849 D4 -0.01226 0.00016 0.00000 0.00250 0.00250 -0.00976 D5 -0.00680 -0.00001 0.00000 -0.00413 -0.00413 -0.01093 D6 3.13845 0.00000 0.00000 -0.00250 -0.00249 3.13595 D7 0.00818 0.00004 0.00000 -0.00322 -0.00322 0.00496 D8 3.14135 0.00022 0.00000 -0.00519 -0.00519 3.13615 D9 -3.12614 -0.00017 0.00000 -0.00305 -0.00305 -3.12919 D10 0.00702 0.00001 0.00000 -0.00502 -0.00502 0.00200 D11 -0.01264 -0.00005 0.00000 0.00075 0.00075 -0.01190 D12 3.12193 -0.00007 0.00000 0.00333 0.00333 3.12526 D13 3.13652 -0.00022 0.00000 0.00248 0.00248 3.13900 D14 -0.01209 -0.00024 0.00000 0.00506 0.00506 -0.00703 D15 -1.65849 -0.00076 0.00000 0.03036 0.03036 -1.62812 D16 1.47367 -0.00055 0.00000 0.02817 0.02817 1.50184 D17 0.01166 0.00003 0.00000 0.00222 0.00222 0.01389 D18 -3.12433 0.00005 0.00000 0.00016 0.00016 -3.12417 D19 0.15087 0.00039 0.00000 -0.08670 -0.08766 0.06321 D20 -1.94546 0.00038 0.00000 -0.07239 -0.07118 -2.01664 D21 2.22344 0.00033 0.00000 -0.07101 -0.07127 2.15217 D22 -1.50291 0.00036 0.00000 0.04560 0.04597 -1.45693 D23 1.65530 0.00031 0.00000 0.04220 0.04253 1.69783 D24 -0.12652 -0.00004 0.00000 0.02118 0.02114 -0.10538 D25 3.03168 -0.00009 0.00000 0.01778 0.01770 3.04938 D26 2.99961 0.00002 0.00000 0.01414 0.01407 3.01368 D27 -0.12537 -0.00003 0.00000 0.01074 0.01062 -0.11474 D28 1.50737 0.00041 0.00000 0.04431 0.04451 1.55188 D29 -1.60444 0.00041 0.00000 0.04706 0.04721 -1.55723 D30 -0.04372 0.00006 0.00000 -0.00976 -0.00976 -0.05347 D31 3.12765 0.00005 0.00000 -0.00701 -0.00705 3.12060 D32 3.11405 0.00000 0.00000 -0.00241 -0.00238 3.11167 D33 0.00224 -0.00001 0.00000 0.00034 0.00032 0.00256 D34 -0.00236 -0.00007 0.00000 0.00317 0.00320 0.00085 D35 -3.11952 0.00003 0.00000 -0.00317 -0.00318 -3.12271 D36 3.12184 -0.00002 0.00000 0.00672 0.00680 3.12865 D37 0.00468 0.00008 0.00000 0.00037 0.00041 0.00509 D38 0.27345 0.00017 0.00000 -0.03531 -0.03536 0.23809 D39 2.40820 0.00013 0.00000 -0.03280 -0.03285 2.37535 D40 -1.85907 0.00013 0.00000 -0.03551 -0.03553 -1.89461 D41 -2.89124 0.00007 0.00000 -0.02933 -0.02933 -2.92056 D42 -0.75649 0.00003 0.00000 -0.02681 -0.02681 -0.78330 D43 1.25942 0.00004 0.00000 -0.02953 -0.02950 1.22992 D44 -0.40727 -0.00012 0.00000 0.04329 0.04328 -0.36399 D45 1.70573 -0.00003 0.00000 0.04480 0.04478 1.75051 D46 -2.55310 -0.00002 0.00000 0.04363 0.04366 -2.50944 D47 -2.54551 -0.00013 0.00000 0.04223 0.04222 -2.50329 D48 -0.43251 -0.00003 0.00000 0.04374 0.04373 -0.38878 D49 1.59185 -0.00002 0.00000 0.04257 0.04260 1.63445 D50 1.70835 -0.00007 0.00000 0.04408 0.04405 1.75240 D51 -2.46183 0.00002 0.00000 0.04558 0.04555 -2.41628 D52 -0.43747 0.00003 0.00000 0.04442 0.04442 -0.39305 D53 0.31306 0.00007 0.00000 -0.02303 -0.02303 0.29003 D54 -2.85669 0.00008 0.00000 -0.02558 -0.02553 -2.88222 D55 -1.81237 0.00001 0.00000 -0.02591 -0.02590 -1.83827 D56 1.30107 0.00002 0.00000 -0.02846 -0.02840 1.27266 D57 2.45490 -0.00003 0.00000 -0.02370 -0.02374 2.43116 D58 -0.71485 -0.00003 0.00000 -0.02624 -0.02624 -0.74109 Item Value Threshold Converged? Maximum Force 0.001183 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.257783 0.001800 NO RMS Displacement 0.075428 0.001200 NO Predicted change in Energy= 2.105849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752643 -0.945076 6.468135 2 6 0 -0.626740 -1.378769 6.855611 3 6 0 -1.202597 -0.372992 7.544838 4 6 0 -0.220128 0.753120 7.623771 5 8 0 0.961289 0.356894 6.964544 6 1 0 -1.017362 -2.358126 6.577415 7 1 0 -2.198994 -0.298326 7.991832 8 8 0 -0.234422 1.870181 8.106499 9 8 0 1.671480 -1.457393 5.857088 10 6 0 -2.590604 1.560507 3.749959 11 6 0 -1.248596 1.314498 3.256087 12 6 0 -0.246456 2.157391 3.551300 13 6 0 -0.434521 3.369221 4.383311 14 6 0 -1.748990 3.429433 5.146898 15 6 0 -2.827266 2.566809 4.608056 16 1 0 -3.396223 0.909917 3.378697 17 1 0 -1.096675 0.424812 2.627087 18 1 0 0.773452 1.994523 3.169979 19 1 0 0.414112 3.444360 5.117356 20 1 0 -1.569133 3.124797 6.217844 21 1 0 -3.840060 2.783208 4.979839 22 1 0 -2.104539 4.494941 5.172253 23 1 0 -0.355582 4.264367 3.704906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496973 0.000000 3 C 2.304243 1.348418 0.000000 4 C 2.272806 2.302249 1.496530 0.000000 5 O 1.408929 2.355044 2.356243 1.409724 0.000000 6 H 2.267503 1.090467 2.216072 3.377912 3.381755 7 H 3.384096 2.220436 1.094617 2.270885 3.387038 8 O 3.403558 3.503471 2.506921 1.216987 2.241389 9 O 1.216597 2.507000 3.504960 3.403780 2.241087 10 C 4.984348 4.705441 4.479519 4.612748 4.939452 11 C 4.407707 4.538388 4.609026 4.522118 4.421905 12 C 4.373948 4.854638 4.823421 4.307864 4.043596 13 C 4.936497 5.356549 4.958765 4.170195 4.205372 14 C 5.209622 5.224744 4.528476 3.954108 4.482180 15 C 5.348736 5.045929 4.461689 4.379631 4.978946 16 H 5.495336 4.999705 4.880019 5.304038 5.670278 17 H 4.477747 4.621056 4.983170 5.083598 4.801391 18 H 4.418089 5.188788 5.352503 4.729117 4.137128 19 H 4.605036 5.231394 4.804019 3.731910 3.639224 20 H 4.692244 4.645100 3.758961 3.069413 3.823857 21 H 6.099840 5.582651 4.847373 4.920928 5.734022 22 H 6.279856 6.286339 5.489940 4.854089 5.452985 23 H 6.000158 6.468807 6.080100 5.263527 5.256209 6 7 8 9 10 6 H 0.000000 7 H 2.763984 0.000000 8 O 4.563954 2.928330 0.000000 9 O 2.925759 4.569589 4.445791 0.000000 10 C 5.081858 4.647807 4.962553 5.631436 0.000000 11 C 4.957101 5.092321 4.986364 4.793268 1.451005 12 C 5.490133 5.437028 4.564261 4.696999 2.427089 13 C 6.160868 5.439273 4.018618 5.468405 2.884661 14 C 6.006454 4.710875 3.672114 6.007083 2.480451 15 C 5.604383 4.478132 4.409902 6.163846 1.343497 16 H 5.154695 4.916729 5.768120 6.117859 1.100058 17 H 4.832817 5.524357 5.732061 4.651697 2.186885 18 H 5.810610 6.110881 5.039891 4.465728 3.441165 19 H 6.152214 5.394315 3.440002 5.114231 3.800920 20 H 5.522335 3.906601 2.631071 5.623894 3.095297 21 H 6.078913 4.610971 4.859038 7.009232 2.137462 22 H 7.079616 5.561867 4.358499 7.082204 3.296981 23 H 7.248909 6.526414 5.012069 6.440451 3.508306 11 12 13 14 15 11 C 0.000000 12 C 1.342349 0.000000 13 C 2.480975 1.481939 0.000000 14 C 2.880714 2.534094 1.521354 0.000000 15 C 2.426583 2.818676 2.533693 1.482278 0.000000 16 H 2.188841 3.392199 3.978581 3.491114 2.140171 17 H 1.100118 2.139829 3.491749 3.975262 3.392246 18 H 2.135070 1.100974 2.195716 3.511394 3.919278 19 H 3.281041 2.131941 1.124564 2.163355 3.396470 20 H 3.485962 3.129825 2.170852 1.127864 2.117939 21 H 3.441528 3.917443 3.506701 2.195015 1.100365 22 H 3.810453 3.397661 2.163016 1.123551 2.135028 23 H 3.114585 2.115385 1.125945 2.172106 3.131550 16 17 18 19 20 16 H 0.000000 17 H 2.467421 0.000000 18 H 4.313482 2.501219 0.000000 19 H 4.895405 4.195424 2.454268 0.000000 20 H 4.037909 4.517374 4.006832 2.290514 0.000000 21 H 2.503970 4.315510 5.018178 4.307436 2.608917 22 H 4.211614 4.905059 4.306277 2.729531 1.804777 23 H 4.539191 4.056241 2.590957 1.805507 3.014330 21 22 23 21 H 0.000000 22 H 2.445217 0.000000 23 H 3.995106 2.294586 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.408949 -0.813509 0.122633 2 6 0 -2.336066 -0.366398 -1.304149 3 6 0 -1.814122 0.876713 -1.326114 4 6 0 -1.522671 1.279046 0.085547 5 8 0 -1.911228 0.223855 0.935794 6 1 0 -2.665851 -1.008049 -2.121855 7 1 0 -1.597656 1.540743 -2.168961 8 8 0 -1.045707 2.266175 0.613882 9 8 0 -2.791178 -1.822009 0.685604 10 6 0 2.351816 -0.769596 -1.352806 11 6 0 1.897392 -1.654668 -0.296604 12 6 0 1.859815 -1.234956 0.977889 13 6 0 2.268810 0.129433 1.386926 14 6 0 2.425124 1.124648 0.246913 15 6 0 2.626984 0.519069 -1.090875 16 1 0 2.479895 -1.200143 -2.356973 17 1 0 1.601915 -2.674629 -0.584064 18 1 0 1.534354 -1.899553 1.793075 19 1 0 1.516418 0.532928 2.118870 20 1 0 1.504603 1.774191 0.193881 21 1 0 2.991330 1.202662 -1.872383 22 1 0 3.286512 1.807910 0.478282 23 1 0 3.244586 0.041082 1.941731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1292510 0.5070854 0.4596157 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 433.0629643364 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.010254 -0.005734 -0.006098 Ang= 1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.951032499597E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9980 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 0.000168157 -0.000300081 0.000497561 2 6 -0.000509019 -0.000654791 -0.000486860 3 6 -0.002788838 0.000366328 0.000887946 4 6 0.000741626 0.000006919 -0.000035608 5 8 -0.000273530 0.000663810 0.000383789 6 1 0.000059626 -0.000082120 0.000203151 7 1 0.002702641 -0.000307729 -0.001138211 8 8 -0.000221630 0.000304811 -0.000117519 9 8 0.000074593 -0.000022103 -0.000199845 10 6 0.001089020 0.001266041 -0.000498804 11 6 -0.002268667 -0.000552436 0.000161754 12 6 0.000096087 -0.000971614 0.000559180 13 6 -0.000311070 0.000752730 -0.000019321 14 6 0.000785488 0.000242578 0.000052454 15 6 0.000272909 -0.001295243 -0.000344615 16 1 0.000347149 0.000138075 0.000064969 17 1 0.000076595 0.000362874 0.000000961 18 1 0.000072168 0.000090440 -0.000033993 19 1 -0.000104830 0.000166009 -0.000088732 20 1 0.000223028 0.000038605 -0.000011437 21 1 -0.000125089 -0.000271595 0.000049795 22 1 -0.000099319 -0.000012704 0.000069185 23 1 -0.000007096 0.000071197 0.000044199 ------------------------------------------------------------------- Cartesian Forces: Max 0.002788838 RMS 0.000698398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002984145 RMS 0.000425965 Search for a saddle point. Step number 91 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00253 0.00059 0.00153 0.00553 0.01030 Eigenvalues --- 0.01502 0.01977 0.02135 0.02840 0.03165 Eigenvalues --- 0.03786 0.03876 0.04144 0.04658 0.04696 Eigenvalues --- 0.05215 0.05640 0.06442 0.06840 0.07969 Eigenvalues --- 0.07982 0.08669 0.09269 0.10328 0.11100 Eigenvalues --- 0.12087 0.12434 0.13837 0.14396 0.15331 Eigenvalues --- 0.17049 0.17848 0.21117 0.23028 0.24196 Eigenvalues --- 0.25140 0.29284 0.31477 0.31801 0.32240 Eigenvalues --- 0.32718 0.33065 0.35715 0.36144 0.36331 Eigenvalues --- 0.36501 0.37332 0.38168 0.39336 0.40994 Eigenvalues --- 0.41639 0.43607 0.45668 0.49163 0.55804 Eigenvalues --- 0.65087 0.74350 0.77864 0.84265 1.18513 Eigenvalues --- 1.20108 1.99005 8.67489 Eigenvectors required to have negative eigenvalues: R10 A16 D29 D22 A15 1 -0.75862 0.19063 -0.17822 -0.16306 -0.15964 D28 D19 A14 D34 D39 1 -0.15043 0.13972 0.13826 0.13153 -0.12827 RFO step: Lambda0=1.130314131D-04 Lambda=-2.93138976D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10540221 RMS(Int)= 0.00255213 Iteration 2 RMS(Cart)= 0.00466471 RMS(Int)= 0.00025971 Iteration 3 RMS(Cart)= 0.00000894 RMS(Int)= 0.00025968 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82887 0.00034 0.00000 0.00044 0.00044 2.82930 R2 2.66249 0.00059 0.00000 0.00165 0.00165 2.66414 R3 2.29904 0.00017 0.00000 0.00006 0.00006 2.29910 R4 2.54814 0.00027 0.00000 0.00026 0.00027 2.54841 R5 2.06068 0.00000 0.00000 -0.00025 -0.00025 2.06044 R6 2.82803 0.00037 0.00000 0.00054 0.00054 2.82858 R7 2.06853 -0.00298 0.00000 -0.00885 -0.00885 2.05967 R8 2.66399 -0.00051 0.00000 -0.00158 -0.00158 2.66241 R9 2.29977 0.00024 0.00000 0.00026 0.00026 2.30003 R10 8.78308 0.00000 0.00000 -0.15473 -0.15473 8.62835 R11 2.74200 -0.00192 0.00000 -0.00270 -0.00281 2.73919 R12 2.53884 -0.00098 0.00000 -0.00093 -0.00105 2.53779 R13 2.07881 -0.00036 0.00000 -0.00075 -0.00075 2.07805 R14 2.53667 0.00022 0.00000 0.00050 0.00049 2.53717 R15 2.07892 -0.00028 0.00000 -0.00075 -0.00075 2.07817 R16 2.80046 0.00055 0.00000 0.00173 0.00183 2.80229 R17 2.08054 0.00007 0.00000 -0.00006 -0.00006 2.08047 R18 2.87494 -0.00049 0.00000 -0.00091 -0.00077 2.87418 R19 2.12512 -0.00013 0.00000 -0.00056 -0.00056 2.12456 R20 2.12773 0.00003 0.00000 -0.00029 -0.00029 2.12743 R21 2.80110 0.00062 0.00000 0.00143 0.00142 2.80252 R22 2.13135 0.00001 0.00000 0.00006 0.00006 2.13141 R23 2.12320 0.00002 0.00000 -0.00036 -0.00036 2.12284 R24 2.07939 0.00008 0.00000 0.00012 0.00012 2.07951 A1 1.88912 0.00017 0.00000 0.00031 0.00031 1.88943 A2 2.35171 -0.00009 0.00000 0.00079 0.00079 2.35250 A3 2.04233 -0.00008 0.00000 -0.00109 -0.00109 2.04124 A4 1.88570 -0.00047 0.00000 -0.00127 -0.00128 1.88442 A5 2.12261 0.00026 0.00000 0.00179 0.00179 2.12441 A6 2.27485 0.00021 0.00000 -0.00051 -0.00051 2.27434 A7 1.88375 0.00030 0.00000 0.00115 0.00114 1.88489 A8 2.27621 0.00017 0.00000 -0.00397 -0.00398 2.27223 A9 2.12319 -0.00047 0.00000 0.00289 0.00288 2.12607 A10 1.89022 0.00001 0.00000 -0.00029 -0.00029 1.88992 A11 2.35168 -0.00015 0.00000 -0.00088 -0.00088 2.35080 A12 2.04128 0.00014 0.00000 0.00117 0.00117 2.04245 A13 1.87589 -0.00001 0.00000 0.00014 0.00014 1.87603 A14 1.29874 0.00111 0.00000 0.04884 0.04884 1.34758 A15 1.73646 0.00045 0.00000 -0.09348 -0.09413 1.64233 A16 1.29894 -0.00065 0.00000 0.06528 0.06586 1.36481 A17 1.70439 0.00006 0.00000 0.01581 0.01555 1.71993 A18 2.10285 0.00037 0.00000 -0.00028 0.00024 2.10309 A19 2.05126 -0.00043 0.00000 -0.00112 -0.00120 2.05006 A20 2.12885 0.00006 0.00000 0.00167 0.00115 2.13000 A21 2.10501 -0.00004 0.00000 -0.00104 -0.00150 2.10351 A22 2.04816 0.00018 0.00000 0.00130 0.00153 2.04969 A23 2.12994 -0.00015 0.00000 -0.00030 -0.00008 2.12986 A24 2.14385 0.00009 0.00000 -0.00206 -0.00231 2.14154 A25 2.12061 0.00004 0.00000 0.00125 0.00136 2.12196 A26 2.01859 -0.00013 0.00000 0.00068 0.00079 2.01938 A27 2.00844 -0.00043 0.00000 -0.00457 -0.00468 2.00376 A28 1.90217 0.00021 0.00000 0.00207 0.00209 1.90426 A29 1.87857 0.00019 0.00000 0.00099 0.00103 1.87960 A30 1.89837 -0.00004 0.00000 -0.00102 -0.00098 1.89740 A31 1.90871 0.00020 0.00000 0.00221 0.00223 1.91094 A32 1.86216 -0.00010 0.00000 0.00070 0.00069 1.86285 A33 2.00759 -0.00023 0.00000 -0.00413 -0.00440 2.00318 A34 1.90510 -0.00012 0.00000 -0.00128 -0.00117 1.90393 A35 1.89893 0.00017 0.00000 0.00236 0.00241 1.90134 A36 1.87968 0.00027 0.00000 0.00288 0.00297 1.88265 A37 1.90699 -0.00005 0.00000 -0.00005 0.00003 1.90702 A38 1.85999 -0.00003 0.00000 0.00051 0.00047 1.86047 A39 2.14116 0.00016 0.00000 -0.00056 -0.00104 2.14012 A40 2.12379 -0.00032 0.00000 -0.00202 -0.00179 2.12200 A41 2.01782 0.00016 0.00000 0.00275 0.00298 2.02080 D1 0.00353 -0.00017 0.00000 -0.00710 -0.00709 -0.00357 D2 3.13846 0.00007 0.00000 -0.00617 -0.00617 3.13229 D3 3.13849 -0.00001 0.00000 -0.00516 -0.00516 3.13333 D4 -0.00976 0.00023 0.00000 -0.00423 -0.00423 -0.01399 D5 -0.01093 0.00012 0.00000 0.00631 0.00631 -0.00461 D6 3.13595 0.00000 0.00000 0.00476 0.00476 3.14071 D7 0.00496 0.00014 0.00000 0.00481 0.00481 0.00977 D8 3.13615 0.00031 0.00000 0.01239 0.01238 -3.13466 D9 -3.12919 -0.00013 0.00000 0.00376 0.00377 -3.12542 D10 0.00200 0.00004 0.00000 0.01134 0.01133 0.01333 D11 -0.01190 -0.00007 0.00000 -0.00102 -0.00102 -0.01292 D12 3.12526 -0.00015 0.00000 -0.00342 -0.00342 3.12185 D13 3.13900 -0.00023 0.00000 -0.00776 -0.00778 3.13122 D14 -0.00703 -0.00031 0.00000 -0.01016 -0.01017 -0.01720 D15 -1.62812 -0.00077 0.00000 -0.02398 -0.02397 -1.65210 D16 1.50184 -0.00057 0.00000 -0.01552 -0.01552 1.48632 D17 0.01389 -0.00004 0.00000 -0.00346 -0.00346 0.01042 D18 -3.12417 0.00002 0.00000 -0.00154 -0.00155 -3.12572 D19 0.06321 0.00057 0.00000 0.11976 0.11848 0.18170 D20 -2.01664 0.00030 0.00000 0.09659 0.09835 -1.91829 D21 2.15217 0.00025 0.00000 0.09947 0.09899 2.25116 D22 -1.45693 0.00024 0.00000 -0.04758 -0.04695 -1.50389 D23 1.69783 0.00030 0.00000 -0.04402 -0.04346 1.65436 D24 -0.10538 -0.00025 0.00000 -0.02470 -0.02477 -0.13015 D25 3.04938 -0.00019 0.00000 -0.02114 -0.02128 3.02810 D26 3.01368 0.00004 0.00000 -0.01165 -0.01176 3.00192 D27 -0.11474 0.00010 0.00000 -0.00809 -0.00827 -0.12302 D28 1.55188 0.00040 0.00000 -0.05204 -0.05169 1.50020 D29 -1.55723 0.00033 0.00000 -0.05829 -0.05800 -1.61523 D30 -0.05347 0.00034 0.00000 0.02121 0.02122 -0.03225 D31 3.12060 0.00027 0.00000 0.01496 0.01490 3.13551 D32 3.11167 0.00004 0.00000 0.00761 0.00764 3.11931 D33 0.00256 -0.00003 0.00000 0.00136 0.00133 0.00389 D34 0.00085 -0.00011 0.00000 -0.00782 -0.00774 -0.00690 D35 -3.12271 0.00013 0.00000 0.00155 0.00155 -3.12116 D36 3.12865 -0.00018 0.00000 -0.01154 -0.01139 3.11726 D37 0.00509 0.00006 0.00000 -0.00217 -0.00209 0.00300 D38 0.23809 0.00035 0.00000 0.04005 0.04000 0.27809 D39 2.37535 0.00016 0.00000 0.03710 0.03704 2.41239 D40 -1.89461 0.00025 0.00000 0.03952 0.03948 -1.85513 D41 -2.92056 0.00013 0.00000 0.03120 0.03122 -2.88934 D42 -0.78330 -0.00006 0.00000 0.02824 0.02826 -0.75504 D43 1.22992 0.00002 0.00000 0.03066 0.03070 1.26062 D44 -0.36399 -0.00014 0.00000 -0.04049 -0.04051 -0.40450 D45 1.75051 -0.00004 0.00000 -0.04054 -0.04055 1.70996 D46 -2.50944 -0.00005 0.00000 -0.03933 -0.03930 -2.54874 D47 -2.50329 -0.00008 0.00000 -0.03920 -0.03922 -2.54251 D48 -0.38878 0.00002 0.00000 -0.03926 -0.03927 -0.42805 D49 1.63445 0.00001 0.00000 -0.03805 -0.03801 1.59644 D50 1.75240 -0.00005 0.00000 -0.04069 -0.04072 1.71167 D51 -2.41628 0.00006 0.00000 -0.04074 -0.04077 -2.45705 D52 -0.39305 0.00005 0.00000 -0.03953 -0.03952 -0.43256 D53 0.29003 -0.00002 0.00000 0.01227 0.01229 0.30232 D54 -2.88222 0.00004 0.00000 0.01810 0.01819 -2.86403 D55 -1.83827 0.00008 0.00000 0.01452 0.01452 -1.82375 D56 1.27266 0.00014 0.00000 0.02034 0.02042 1.29308 D57 2.43116 0.00000 0.00000 0.01239 0.01234 2.44350 D58 -0.74109 0.00006 0.00000 0.01821 0.01824 -0.72285 Item Value Threshold Converged? Maximum Force 0.002984 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.356186 0.001800 NO RMS Displacement 0.105164 0.001200 NO Predicted change in Energy=-9.752019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844396 -0.874599 6.485013 2 6 0 -0.537678 -1.370353 6.777792 3 6 0 -1.193327 -0.402196 7.449660 4 6 0 -0.265654 0.762122 7.605386 5 8 0 0.967082 0.427711 7.010828 6 1 0 -0.872189 -2.357715 6.458342 7 1 0 -2.210131 -0.383158 7.841704 8 8 0 -0.357175 1.868831 8.103591 9 8 0 1.820695 -1.337912 5.926114 10 6 0 -2.662002 1.617865 3.762560 11 6 0 -1.326368 1.263513 3.324817 12 6 0 -0.279494 2.048456 3.625687 13 6 0 -0.417141 3.305484 4.400250 14 6 0 -1.733625 3.453769 5.147354 15 6 0 -2.853550 2.651485 4.598281 16 1 0 -3.498143 1.016469 3.377279 17 1 0 -1.214909 0.345012 2.730407 18 1 0 0.739299 1.806037 3.286038 19 1 0 0.427032 3.376608 5.139366 20 1 0 -1.583847 3.148406 6.222744 21 1 0 -3.860010 2.939548 4.937402 22 1 0 -2.025788 4.538404 5.159493 23 1 0 -0.293386 4.164509 3.683198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497203 0.000000 3 C 2.303481 1.348559 0.000000 4 C 2.272950 2.303553 1.496819 0.000000 5 O 1.409803 2.356192 2.355565 1.408889 0.000000 6 H 2.268702 1.090335 2.215828 3.378902 3.383306 7 H 3.378204 2.214399 1.089932 2.269032 3.382684 8 O 3.404406 3.504659 2.506859 1.217124 2.241566 9 O 1.216629 2.507654 3.504438 3.403373 2.241134 10 C 5.091066 4.746980 4.453353 4.608914 5.013777 11 C 4.389826 4.413878 4.450462 4.438443 4.420990 12 C 4.240652 4.657325 4.632877 4.182445 3.954737 13 C 4.838471 5.246969 4.862947 4.094451 4.124654 14 C 5.212514 5.230753 4.523384 3.929609 4.463562 15 C 5.446819 5.127252 4.495739 4.394266 5.036148 16 H 5.664962 5.101447 4.889690 5.328280 5.786843 17 H 4.452556 4.447746 4.778088 4.984023 4.805198 18 H 4.174961 4.890038 5.093828 4.555925 3.978156 19 H 4.478585 5.113584 4.716183 3.660137 3.534122 20 H 4.706349 4.671374 3.776851 3.056744 3.811889 21 H 6.250940 5.744578 4.958819 4.977823 5.823164 22 H 6.268618 6.304504 5.508846 4.831229 5.411332 23 H 5.876847 6.345935 5.987564 5.192356 5.159996 6 7 8 9 10 6 H 0.000000 7 H 2.757291 0.000000 8 O 4.564622 2.928052 0.000000 9 O 2.928291 4.563836 4.446091 0.000000 10 C 5.126003 4.565928 4.921357 5.788968 0.000000 11 C 4.810255 4.888234 4.913494 4.841297 1.449518 12 C 5.271581 5.235925 4.482178 4.601113 2.424971 13 C 6.042734 5.353924 3.972694 5.375620 2.879949 14 C 6.019478 4.712600 3.625739 6.016633 2.479936 15 C 5.698922 4.488078 4.373972 6.287050 1.342942 16 H 5.270076 4.852734 5.738486 6.350567 1.099659 17 H 4.617325 5.257952 5.650561 4.718015 2.186223 18 H 5.476974 5.851992 4.941155 4.245448 3.439670 19 H 6.025789 5.328518 3.416870 4.978752 3.811942 20 H 5.556918 3.935126 2.584496 5.639676 3.091517 21 H 6.269077 4.711417 4.841595 7.179458 2.135959 22 H 7.111559 5.608032 4.310290 7.065001 3.299355 23 H 7.111670 6.453554 4.981373 6.306873 3.478798 11 12 13 14 15 11 C 0.000000 12 C 1.342610 0.000000 13 C 2.480503 1.482907 0.000000 14 C 2.878320 2.530785 1.520949 0.000000 15 C 2.424967 2.816975 2.530419 1.483028 0.000000 16 H 2.186410 3.389159 3.972233 3.491006 2.140006 17 H 1.099723 2.139684 3.491304 3.971785 3.390268 18 H 2.136075 1.100940 2.197080 3.506405 3.917312 19 H 3.291226 2.134102 1.124268 2.162049 3.403057 20 H 3.466569 3.107399 2.169645 1.127893 2.120838 21 H 3.439312 3.915959 3.503682 2.197729 1.100429 22 H 3.818395 3.406163 2.164323 1.123361 2.135559 23 H 3.100205 2.116880 1.125790 2.173291 3.111440 16 17 18 19 20 16 H 0.000000 17 H 2.466263 0.000000 18 H 4.311340 2.502449 0.000000 19 H 4.907362 4.205904 2.449291 0.000000 20 H 4.038113 4.493501 3.977839 2.295521 0.000000 21 H 2.502632 4.312656 5.016522 4.313993 2.622336 22 H 4.212855 4.913505 4.315249 2.714130 1.804968 23 H 4.502689 4.042966 2.605103 1.805606 3.024408 21 22 23 21 H 0.000000 22 H 2.443365 0.000000 23 H 3.974212 2.306613 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.435608 -0.761702 0.124920 2 6 0 -2.289610 -0.391908 -1.318533 3 6 0 -1.723693 0.830636 -1.379627 4 6 0 -1.469197 1.292944 0.021077 5 8 0 -1.926042 0.295925 0.905505 6 1 0 -2.608715 -1.062174 -2.117124 7 1 0 -1.461741 1.442073 -2.243037 8 8 0 -0.974240 2.287936 0.517460 9 8 0 -2.879263 -1.724116 0.722511 10 6 0 2.444941 -0.735159 -1.323695 11 6 0 1.835997 -1.643205 -0.371990 12 6 0 1.697165 -1.289073 0.915612 13 6 0 2.154520 0.020387 1.440163 14 6 0 2.437942 1.070085 0.376636 15 6 0 2.742789 0.525267 -0.968583 16 1 0 2.656682 -1.123067 -2.330643 17 1 0 1.513155 -2.626205 -0.744650 18 1 0 1.254635 -1.972191 1.656951 19 1 0 1.379971 0.424088 2.148031 20 1 0 1.542236 1.748742 0.280311 21 1 0 3.210374 1.227783 -1.674826 22 1 0 3.292903 1.713699 0.718312 23 1 0 3.085386 -0.160345 2.046981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1497171 0.5094962 0.4636477 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 434.0876546274 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.002504 0.012668 0.010630 Ang= -1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.951971270251E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9980 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 -0.000017971 0.000058544 0.000043650 2 6 0.000310642 -0.000119781 -0.000244908 3 6 -0.000168893 -0.000325290 0.000091482 4 6 0.000080562 0.000030137 0.000083610 5 8 0.000111917 -0.000028180 0.000255632 6 1 0.000169022 -0.000162607 0.000209663 7 1 -0.000415323 0.000363721 -0.000038385 8 8 -0.000063504 0.000083323 -0.000150446 9 8 -0.000032555 0.000011534 -0.000089353 10 6 0.000317836 -0.000114066 0.000388703 11 6 -0.000770316 0.000162664 -0.000759756 12 6 0.000271680 -0.000230603 0.000220415 13 6 -0.000094429 0.000105433 0.000025394 14 6 0.000245649 -0.000200727 0.000120816 15 6 -0.000083304 0.000077023 -0.000199496 16 1 -0.000037541 0.000069337 -0.000025084 17 1 0.000114829 0.000040012 -0.000009862 18 1 0.000035840 0.000043533 0.000047959 19 1 0.000050485 0.000184074 -0.000099447 20 1 -0.000028865 -0.000028730 0.000012238 21 1 0.000015090 -0.000046504 0.000155653 22 1 0.000067770 0.000019235 -0.000021963 23 1 -0.000078622 0.000007919 -0.000016516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770316 RMS 0.000201463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001703385 RMS 0.000242810 Search for a saddle point. Step number 92 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00089 0.00076 0.00149 0.00578 0.01055 Eigenvalues --- 0.01501 0.01969 0.02135 0.02840 0.03165 Eigenvalues --- 0.03783 0.03882 0.04145 0.04658 0.04696 Eigenvalues --- 0.05211 0.05641 0.06429 0.06836 0.07967 Eigenvalues --- 0.07993 0.08670 0.09280 0.10324 0.11094 Eigenvalues --- 0.12079 0.12433 0.13830 0.14390 0.15325 Eigenvalues --- 0.17014 0.17845 0.21015 0.22897 0.24138 Eigenvalues --- 0.25127 0.29280 0.31477 0.31783 0.32231 Eigenvalues --- 0.32707 0.33059 0.35695 0.36142 0.36315 Eigenvalues --- 0.36479 0.37323 0.38160 0.39281 0.40977 Eigenvalues --- 0.41625 0.43555 0.45630 0.49130 0.55741 Eigenvalues --- 0.64914 0.74271 0.77839 0.84175 1.18512 Eigenvalues --- 1.20108 1.98745 8.66873 Eigenvectors required to have negative eigenvalues: R10 A14 D39 D40 D38 1 0.90490 -0.14284 0.11038 0.11036 0.10632 D29 D15 D28 D34 D16 1 0.10187 -0.08366 0.08169 -0.07980 -0.07417 RFO step: Lambda0=7.253310244D-05 Lambda=-3.16573918D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03940578 RMS(Int)= 0.00592344 Iteration 2 RMS(Cart)= 0.01313643 RMS(Int)= 0.00001000 Iteration 3 RMS(Cart)= 0.00001641 RMS(Int)= 0.00000933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82930 0.00003 0.00000 -0.00036 -0.00036 2.82894 R2 2.66414 0.00000 0.00000 -0.00036 -0.00036 2.66378 R3 2.29910 0.00001 0.00000 0.00002 0.00002 2.29911 R4 2.54841 0.00042 0.00000 -0.00031 -0.00031 2.54810 R5 2.06044 0.00003 0.00000 0.00008 0.00008 2.06051 R6 2.82858 0.00014 0.00000 -0.00074 -0.00074 2.82784 R7 2.05967 0.00030 0.00000 0.00309 0.00309 2.06276 R8 2.66241 -0.00004 0.00000 0.00088 0.00088 2.66330 R9 2.30003 0.00002 0.00000 -0.00011 -0.00011 2.29992 R10 8.62835 0.00018 0.00000 -0.26547 -0.26547 8.36288 R11 2.73919 -0.00021 0.00000 0.00165 0.00166 2.74085 R12 2.53779 -0.00001 0.00000 0.00027 0.00028 2.53807 R13 2.07805 0.00000 0.00000 0.00026 0.00026 2.07831 R14 2.53717 0.00024 0.00000 -0.00030 -0.00030 2.53687 R15 2.07817 -0.00002 0.00000 0.00035 0.00035 2.07853 R16 2.80229 0.00008 0.00000 -0.00084 -0.00084 2.80144 R17 2.08047 0.00001 0.00000 0.00013 0.00013 2.08061 R18 2.87418 -0.00007 0.00000 0.00038 0.00038 2.87456 R19 2.12456 -0.00002 0.00000 0.00040 0.00040 2.12496 R20 2.12743 0.00001 0.00000 -0.00004 -0.00004 2.12740 R21 2.80252 0.00014 0.00000 -0.00102 -0.00102 2.80149 R22 2.13141 0.00002 0.00000 0.00018 0.00018 2.13159 R23 2.12284 0.00000 0.00000 0.00010 0.00010 2.12295 R24 2.07951 0.00002 0.00000 0.00011 0.00011 2.07962 A1 1.88943 0.00009 0.00000 -0.00030 -0.00030 1.88913 A2 2.35250 -0.00007 0.00000 0.00024 0.00024 2.35275 A3 2.04124 -0.00002 0.00000 0.00005 0.00005 2.04129 A4 1.88442 -0.00004 0.00000 0.00052 0.00052 1.88494 A5 2.12441 -0.00008 0.00000 -0.00002 -0.00002 2.12439 A6 2.27434 0.00012 0.00000 -0.00052 -0.00052 2.27382 A7 1.88489 -0.00015 0.00000 -0.00012 -0.00012 1.88477 A8 2.27223 0.00068 0.00000 -0.00071 -0.00071 2.27151 A9 2.12607 -0.00053 0.00000 0.00082 0.00082 2.12689 A10 1.88992 0.00011 0.00000 -0.00008 -0.00008 1.88984 A11 2.35080 -0.00006 0.00000 0.00068 0.00068 2.35148 A12 2.04245 -0.00005 0.00000 -0.00059 -0.00059 2.04186 A13 1.87603 -0.00001 0.00000 0.00001 0.00001 1.87604 A14 1.34758 0.00170 0.00000 0.03885 0.03885 1.38643 A15 1.64233 0.00085 0.00000 -0.01551 -0.01552 1.62681 A16 1.36481 -0.00058 0.00000 0.00737 0.00737 1.37218 A17 1.71993 -0.00010 0.00000 0.00846 0.00847 1.72841 A18 2.10309 0.00012 0.00000 -0.00087 -0.00086 2.10223 A19 2.05006 -0.00017 0.00000 0.00145 0.00147 2.05153 A20 2.13000 0.00005 0.00000 -0.00059 -0.00062 2.12938 A21 2.10351 -0.00001 0.00000 0.00046 0.00045 2.10395 A22 2.04969 0.00013 0.00000 -0.00133 -0.00132 2.04836 A23 2.12986 -0.00012 0.00000 0.00083 0.00084 2.13070 A24 2.14154 -0.00006 0.00000 0.00103 0.00101 2.14255 A25 2.12196 0.00010 0.00000 -0.00071 -0.00070 2.12126 A26 2.01938 -0.00004 0.00000 -0.00024 -0.00022 2.01916 A27 2.00376 -0.00002 0.00000 0.00185 0.00181 2.00557 A28 1.90426 0.00003 0.00000 -0.00111 -0.00110 1.90316 A29 1.87960 0.00004 0.00000 -0.00006 -0.00005 1.87956 A30 1.89740 0.00004 0.00000 -0.00044 -0.00043 1.89697 A31 1.91094 -0.00004 0.00000 -0.00028 -0.00028 1.91066 A32 1.86285 -0.00004 0.00000 -0.00008 -0.00008 1.86277 A33 2.00318 0.00005 0.00000 0.00172 0.00168 2.00486 A34 1.90393 0.00008 0.00000 0.00024 0.00025 1.90418 A35 1.90134 -0.00014 0.00000 -0.00069 -0.00068 1.90066 A36 1.88265 0.00000 0.00000 -0.00087 -0.00086 1.88178 A37 1.90702 -0.00001 0.00000 -0.00045 -0.00044 1.90658 A38 1.86047 0.00002 0.00000 -0.00006 -0.00006 1.86041 A39 2.14012 -0.00011 0.00000 0.00132 0.00130 2.14142 A40 2.12200 0.00011 0.00000 0.00011 0.00012 2.12212 A41 2.02080 0.00000 0.00000 -0.00135 -0.00134 2.01946 D1 -0.00357 0.00007 0.00000 -0.00200 -0.00200 -0.00557 D2 3.13229 0.00019 0.00000 -0.00467 -0.00467 3.12762 D3 3.13333 0.00001 0.00000 -0.00383 -0.00383 3.12950 D4 -0.01399 0.00013 0.00000 -0.00650 -0.00650 -0.02050 D5 -0.00461 -0.00007 0.00000 0.00378 0.00378 -0.00083 D6 3.14071 -0.00002 0.00000 0.00524 0.00524 -3.13723 D7 0.00977 -0.00004 0.00000 -0.00053 -0.00053 0.00924 D8 -3.13466 0.00012 0.00000 -0.00200 -0.00200 -3.13665 D9 -3.12542 -0.00017 0.00000 0.00245 0.00245 -3.12298 D10 0.01333 -0.00001 0.00000 0.00098 0.00098 0.01431 D11 -0.01292 -0.00001 0.00000 0.00290 0.00290 -0.01002 D12 3.12185 -0.00004 0.00000 0.00528 0.00528 3.12712 D13 3.13122 -0.00015 0.00000 0.00423 0.00423 3.13545 D14 -0.01720 -0.00019 0.00000 0.00660 0.00660 -0.01059 D15 -1.65210 -0.00062 0.00000 0.02293 0.02293 -1.62917 D16 1.48632 -0.00044 0.00000 0.02128 0.02128 1.50760 D17 0.01042 0.00005 0.00000 -0.00410 -0.00410 0.00632 D18 -3.12572 0.00008 0.00000 -0.00600 -0.00600 -3.13172 D19 0.18170 0.00032 0.00000 0.01997 0.01997 0.20167 D20 -1.91829 0.00034 0.00000 0.01804 0.01809 -1.90020 D21 2.25116 0.00031 0.00000 0.01958 0.01954 2.27070 D22 -1.50389 0.00028 0.00000 0.00187 0.00188 -1.50201 D23 1.65436 0.00021 0.00000 0.00432 0.00432 1.65869 D24 -0.13015 0.00010 0.00000 0.00137 0.00137 -0.12878 D25 3.02810 0.00003 0.00000 0.00382 0.00382 3.03192 D26 3.00192 -0.00004 0.00000 0.00042 0.00042 3.00234 D27 -0.12302 -0.00011 0.00000 0.00287 0.00286 -0.12015 D28 1.50020 0.00049 0.00000 -0.01351 -0.01350 1.48669 D29 -1.61523 0.00050 0.00000 -0.01737 -0.01736 -1.63259 D30 -0.03225 -0.00015 0.00000 0.00025 0.00025 -0.03200 D31 3.13551 -0.00013 0.00000 -0.00361 -0.00361 3.13190 D32 3.11931 0.00000 0.00000 0.00123 0.00123 3.12054 D33 0.00389 0.00002 0.00000 -0.00262 -0.00263 0.00126 D34 -0.00690 -0.00004 0.00000 0.00704 0.00704 0.00014 D35 -3.12116 0.00000 0.00000 0.00299 0.00299 -3.11816 D36 3.11726 0.00003 0.00000 0.00445 0.00445 3.12171 D37 0.00300 0.00007 0.00000 0.00041 0.00041 0.00341 D38 0.27809 0.00004 0.00000 -0.01579 -0.01580 0.26229 D39 2.41239 0.00009 0.00000 -0.01592 -0.01593 2.39646 D40 -1.85513 0.00007 0.00000 -0.01662 -0.01662 -1.87175 D41 -2.88934 0.00001 0.00000 -0.01198 -0.01198 -2.90132 D42 -0.75504 0.00006 0.00000 -0.01211 -0.01211 -0.76715 D43 1.26062 0.00004 0.00000 -0.01280 -0.01280 1.24782 D44 -0.40450 -0.00010 0.00000 0.01608 0.01608 -0.38842 D45 1.70996 0.00000 0.00000 0.01631 0.01630 1.72626 D46 -2.54874 -0.00001 0.00000 0.01599 0.01599 -2.53274 D47 -2.54251 -0.00015 0.00000 0.01658 0.01658 -2.52593 D48 -0.42805 -0.00005 0.00000 0.01680 0.01680 -0.41125 D49 1.59644 -0.00006 0.00000 0.01649 0.01649 1.61293 D50 1.71167 -0.00009 0.00000 0.01708 0.01708 1.72875 D51 -2.45705 0.00001 0.00000 0.01730 0.01730 -2.43976 D52 -0.43256 0.00000 0.00000 0.01699 0.01698 -0.41558 D53 0.30232 0.00016 0.00000 -0.00934 -0.00934 0.29298 D54 -2.86403 0.00014 0.00000 -0.00567 -0.00568 -2.86970 D55 -1.82375 0.00002 0.00000 -0.01015 -0.01015 -1.83390 D56 1.29308 0.00000 0.00000 -0.00648 -0.00648 1.28661 D57 2.44350 0.00000 0.00000 -0.00937 -0.00938 2.43412 D58 -0.72285 -0.00001 0.00000 -0.00571 -0.00571 -0.72856 Item Value Threshold Converged? Maximum Force 0.001703 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.203318 0.001800 NO RMS Displacement 0.047123 0.001200 NO Predicted change in Energy= 2.311879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869052 -0.842653 6.479477 2 6 0 -0.528599 -1.323702 6.716558 3 6 0 -1.195296 -0.356821 7.379001 4 6 0 -0.259069 0.792279 7.584776 5 8 0 0.988933 0.451247 7.025784 6 1 0 -0.865198 -2.300916 6.369176 7 1 0 -2.227136 -0.330094 7.734113 8 8 0 -0.351932 1.891165 8.099630 9 8 0 1.859363 -1.312269 5.951319 10 6 0 -2.679131 1.607600 3.781187 11 6 0 -1.344620 1.233028 3.354079 12 6 0 -0.289163 2.004980 3.657862 13 6 0 -0.411944 3.263090 4.432311 14 6 0 -1.735636 3.440650 5.160464 15 6 0 -2.861486 2.649167 4.609300 16 1 0 -3.521724 1.016064 3.394308 17 1 0 -1.243150 0.311013 2.762984 18 1 0 0.727790 1.747698 3.323442 19 1 0 0.422577 3.313975 5.184266 20 1 0 -1.604354 3.147447 6.241741 21 1 0 -3.866139 2.955247 4.938015 22 1 0 -2.010968 4.529787 5.154543 23 1 0 -0.258084 4.120316 3.718973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497012 0.000000 3 C 2.303629 1.348396 0.000000 4 C 2.273179 2.303003 1.496427 0.000000 5 O 1.409610 2.355625 2.355545 1.409355 0.000000 6 H 2.268550 1.090376 2.215450 3.378303 3.382800 7 H 3.379825 2.215334 1.091565 2.270532 3.384572 8 O 3.404330 3.504207 2.506793 1.217066 2.241524 9 O 1.216637 2.507606 3.504582 3.403683 2.241007 10 C 5.086660 4.672657 4.359470 4.581347 5.031824 11 C 4.356249 4.302212 4.330117 4.389929 4.420188 12 C 4.172767 4.526929 4.499562 4.110013 3.923075 13 C 4.763293 5.125432 4.732904 4.008281 4.073698 14 C 5.183713 5.155329 4.431101 3.882191 4.454124 15 C 5.441257 5.066220 4.414000 4.367387 5.049353 16 H 5.679085 5.046845 4.814027 5.315545 5.818304 17 H 4.427715 4.337468 4.664322 4.944664 4.813867 18 H 4.085393 4.746078 4.957300 4.477241 3.931452 19 H 4.376582 4.976013 4.572649 3.547681 3.450675 20 H 4.700549 4.623189 3.706830 3.026608 3.822218 21 H 6.262762 5.710674 4.905264 4.969379 5.848121 22 H 6.238035 6.237038 5.430697 4.790005 5.397725 23 H 5.789808 6.220613 5.858236 5.101006 5.094322 6 7 8 9 10 6 H 0.000000 7 H 2.757186 0.000000 8 O 4.564149 2.929844 0.000000 9 O 2.928355 4.565359 4.446016 0.000000 10 C 5.026384 4.425447 4.913777 5.816617 0.000000 11 C 4.670055 4.733591 4.892732 4.846618 1.450395 12 C 5.120916 5.081745 4.443670 4.569492 2.425915 13 C 5.908896 5.206514 3.915994 5.329177 2.881796 14 C 5.931629 4.591705 3.599199 6.011631 2.480456 15 C 5.620111 4.363812 4.365184 6.307171 1.343088 16 H 5.187420 4.724617 5.740508 6.396526 1.099797 17 H 4.468740 5.107971 5.636571 4.735622 2.186302 18 H 5.310874 5.701126 4.898812 4.189224 3.440388 19 H 5.881273 5.177059 3.335206 4.904575 3.808010 20 H 5.499751 3.835143 2.568766 5.654269 3.095254 21 H 6.219415 4.614971 4.845382 7.212479 2.136209 22 H 7.031830 5.506301 4.288154 7.052938 3.297230 23 H 6.973118 6.309094 4.916104 6.243391 3.489854 11 12 13 14 15 11 C 0.000000 12 C 1.342453 0.000000 13 C 2.480648 1.482460 0.000000 14 C 2.879152 2.532044 1.521149 0.000000 15 C 2.425265 2.817278 2.531498 1.482487 0.000000 16 H 2.188258 3.390702 3.974582 3.491137 2.139893 17 H 1.099909 2.140191 3.491749 3.973044 3.390406 18 H 2.135581 1.101011 2.196587 3.508448 3.917777 19 H 3.286777 2.133062 1.124478 2.162058 3.399650 20 H 3.474342 3.116310 2.170081 1.127990 2.119794 21 H 3.439906 3.916191 3.504564 2.196394 1.100485 22 H 3.815011 3.402839 2.164028 1.123416 2.134808 23 H 3.106467 2.116447 1.125771 2.173247 3.120042 16 17 18 19 20 16 H 0.000000 17 H 2.467299 0.000000 18 H 4.312619 2.502555 0.000000 19 H 4.903249 4.201789 2.451335 0.000000 20 H 4.040665 4.503063 3.989319 2.292255 0.000000 21 H 2.502415 4.313096 5.016892 4.310732 2.617693 22 H 4.210351 4.909903 4.312046 2.720519 1.805048 23 H 4.515875 4.049080 2.599559 1.805705 3.020476 21 22 23 21 H 0.000000 22 H 2.442892 0.000000 23 H 3.982651 2.302418 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.432890 -0.735840 0.125355 2 6 0 -2.202127 -0.448078 -1.325503 3 6 0 -1.614804 0.761843 -1.422027 4 6 0 -1.430925 1.298123 -0.037149 5 8 0 -1.948105 0.355615 0.874161 6 1 0 -2.485068 -1.158390 -2.102884 7 1 0 -1.294799 1.320540 -2.303486 8 8 0 -0.952983 2.314695 0.431254 9 8 0 -2.926536 -1.656616 0.748806 10 6 0 2.458012 -0.785554 -1.271326 11 6 0 1.801238 -1.659204 -0.317895 12 6 0 1.621861 -1.269031 0.954021 13 6 0 2.071719 0.049987 1.459498 14 6 0 2.421576 1.064070 0.381013 15 6 0 2.763407 0.479052 -0.937574 16 1 0 2.699786 -1.202040 -2.260081 17 1 0 1.479344 -2.647912 -0.676560 18 1 0 1.145066 -1.927408 1.696606 19 1 0 1.268814 0.484627 2.115913 20 1 0 1.547729 1.761809 0.232977 21 1 0 3.269668 1.155186 -1.642989 22 1 0 3.278994 1.695287 0.739431 23 1 0 2.969047 -0.123463 2.116824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1579908 0.5178964 0.4709709 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 435.3321691989 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.016619 0.008943 0.004713 Ang= 2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.951322948027E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9980 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 -0.000007314 0.000007897 0.000195339 2 6 0.000168179 -0.000446472 -0.000543884 3 6 -0.001331135 -0.000321935 0.000476394 4 6 0.000418281 -0.000047792 0.000165061 5 8 -0.000008058 0.000169602 0.000456167 6 1 0.000201526 -0.000205880 0.000298767 7 1 0.000684094 0.000378137 -0.000350498 8 8 -0.000108676 0.000237983 -0.000167164 9 8 -0.000013282 0.000024567 -0.000209014 10 6 0.000989928 -0.000016900 0.000511459 11 6 -0.001798320 0.000187479 -0.000872064 12 6 0.000248965 -0.000642728 0.000386727 13 6 -0.000143917 0.000401385 0.000058960 14 6 0.000540614 -0.000135266 0.000204486 15 6 -0.000305782 -0.000088823 -0.000689941 16 1 0.000188990 0.000065967 -0.000037828 17 1 0.000175405 0.000185437 0.000014763 18 1 0.000062376 0.000100064 0.000014306 19 1 0.000055804 0.000206816 -0.000116519 20 1 0.000067293 0.000041933 -0.000016599 21 1 -0.000047360 -0.000172396 0.000199104 22 1 0.000029104 0.000031391 0.000020005 23 1 -0.000066713 0.000039534 0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798320 RMS 0.000407014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002314943 RMS 0.000333455 Search for a saddle point. Step number 93 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 89 90 91 92 93 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00086 0.00152 0.00533 0.01079 Eigenvalues --- 0.01513 0.01971 0.02133 0.02838 0.03168 Eigenvalues --- 0.03781 0.03877 0.04147 0.04657 0.04696 Eigenvalues --- 0.05212 0.05643 0.06426 0.06836 0.07969 Eigenvalues --- 0.07997 0.08670 0.09281 0.10325 0.11096 Eigenvalues --- 0.12083 0.12437 0.13831 0.14391 0.15324 Eigenvalues --- 0.17018 0.17845 0.21055 0.22950 0.24122 Eigenvalues --- 0.25128 0.29282 0.31477 0.31789 0.32235 Eigenvalues --- 0.32711 0.33061 0.35701 0.36142 0.36321 Eigenvalues --- 0.36484 0.37323 0.38160 0.39303 0.40986 Eigenvalues --- 0.41629 0.43568 0.45640 0.49145 0.55747 Eigenvalues --- 0.64938 0.74300 0.77844 0.84181 1.18512 Eigenvalues --- 1.20108 1.98676 8.66796 Eigenvectors required to have negative eigenvalues: R10 A14 D15 D16 D51 1 0.91814 -0.11990 -0.11065 -0.10963 -0.08986 D48 D52 D45 D50 D49 1 -0.08529 -0.08512 -0.08301 -0.08233 -0.08055 RFO step: Lambda0=4.801580661D-04 Lambda=-8.87749741D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.137 Iteration 1 RMS(Cart)= 0.03925453 RMS(Int)= 0.00872993 Iteration 2 RMS(Cart)= 0.01928105 RMS(Int)= 0.00001911 Iteration 3 RMS(Cart)= 0.00003543 RMS(Int)= 0.00001734 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82894 0.00014 0.00000 0.00013 0.00013 2.82908 R2 2.66378 0.00020 0.00000 0.00068 0.00068 2.66445 R3 2.29911 0.00007 0.00000 0.00002 0.00002 2.29913 R4 2.54810 0.00063 0.00000 0.00031 0.00031 2.54841 R5 2.06051 0.00003 0.00000 -0.00009 -0.00009 2.06042 R6 2.82784 0.00032 0.00000 0.00052 0.00052 2.82835 R7 2.06276 -0.00085 0.00000 -0.00189 -0.00189 2.06087 R8 2.66330 -0.00025 0.00000 -0.00087 -0.00087 2.66242 R9 2.29992 0.00015 0.00000 0.00021 0.00021 2.30013 R10 8.36288 0.00038 0.00000 -0.29618 -0.29618 8.06670 R11 2.74085 -0.00107 0.00000 -0.00179 -0.00178 2.73907 R12 2.53807 -0.00027 0.00000 -0.00016 -0.00016 2.53791 R13 2.07831 -0.00017 0.00000 -0.00016 -0.00016 2.07816 R14 2.53687 0.00030 0.00000 0.00013 0.00014 2.53701 R15 2.07853 -0.00015 0.00000 -0.00019 -0.00019 2.07833 R16 2.80144 0.00033 0.00000 0.00036 0.00036 2.80181 R17 2.08061 0.00003 0.00000 0.00014 0.00014 2.08075 R18 2.87456 -0.00020 0.00000 -0.00037 -0.00039 2.87417 R19 2.12496 -0.00003 0.00000 0.00034 0.00034 2.12530 R20 2.12740 0.00002 0.00000 -0.00001 -0.00001 2.12739 R21 2.80149 0.00048 0.00000 -0.00003 -0.00004 2.80145 R22 2.13159 -0.00002 0.00000 -0.00003 -0.00003 2.13157 R23 2.12295 0.00002 0.00000 0.00046 0.00046 2.12341 R24 2.07962 0.00005 0.00000 0.00036 0.00036 2.07997 A1 1.88913 0.00018 0.00000 0.00009 0.00008 1.88922 A2 2.35275 -0.00012 0.00000 0.00013 0.00012 2.35287 A3 2.04129 -0.00005 0.00000 -0.00020 -0.00020 2.04109 A4 1.88494 -0.00023 0.00000 -0.00026 -0.00026 1.88468 A5 2.12439 0.00001 0.00000 0.00062 0.00062 2.12501 A6 2.27382 0.00023 0.00000 -0.00035 -0.00035 2.27347 A7 1.88477 -0.00007 0.00000 0.00000 0.00000 1.88478 A8 2.27151 0.00070 0.00000 0.00232 0.00232 2.27383 A9 2.12689 -0.00063 0.00000 -0.00232 -0.00232 2.12457 A10 1.88984 0.00012 0.00000 0.00019 0.00019 1.89003 A11 2.35148 -0.00009 0.00000 -0.00054 -0.00054 2.35094 A12 2.04186 -0.00004 0.00000 0.00035 0.00035 2.04221 A13 1.87604 0.00000 0.00000 -0.00001 -0.00001 1.87602 A14 1.38643 0.00231 0.00000 0.03823 0.03823 1.42466 A15 1.62681 0.00099 0.00000 0.00427 0.00428 1.63108 A16 1.37218 -0.00051 0.00000 -0.01918 -0.01917 1.35300 A17 1.72841 -0.00022 0.00000 0.01464 0.01462 1.74303 A18 2.10223 0.00033 0.00000 0.00046 0.00043 2.10266 A19 2.05153 -0.00038 0.00000 -0.00043 -0.00045 2.05108 A20 2.12938 0.00005 0.00000 -0.00002 0.00003 2.12941 A21 2.10395 -0.00001 0.00000 0.00049 0.00047 2.10443 A22 2.04836 0.00021 0.00000 0.00126 0.00127 2.04963 A23 2.13070 -0.00020 0.00000 -0.00175 -0.00174 2.12896 A24 2.14255 -0.00002 0.00000 0.00107 0.00104 2.14358 A25 2.12126 0.00012 0.00000 0.00061 0.00062 2.12189 A26 2.01916 -0.00011 0.00000 -0.00175 -0.00173 2.01742 A27 2.00557 -0.00016 0.00000 0.00225 0.00218 2.00775 A28 1.90316 0.00010 0.00000 -0.00132 -0.00130 1.90186 A29 1.87956 0.00008 0.00000 0.00043 0.00045 1.88001 A30 1.89697 0.00006 0.00000 -0.00047 -0.00045 1.89652 A31 1.91066 0.00001 0.00000 0.00014 0.00015 1.91081 A32 1.86277 -0.00008 0.00000 -0.00128 -0.00129 1.86148 A33 2.00486 -0.00007 0.00000 0.00205 0.00197 2.00684 A34 1.90418 0.00005 0.00000 -0.00048 -0.00047 1.90371 A35 1.90066 -0.00008 0.00000 -0.00001 0.00001 1.90067 A36 1.88178 0.00011 0.00000 0.00168 0.00171 1.88349 A37 1.90658 0.00001 0.00000 -0.00222 -0.00220 1.90438 A38 1.86041 -0.00002 0.00000 -0.00124 -0.00125 1.85916 A39 2.14142 -0.00012 0.00000 0.00208 0.00203 2.14344 A40 2.12212 0.00002 0.00000 -0.00157 -0.00154 2.12057 A41 2.01946 0.00010 0.00000 -0.00049 -0.00047 2.01899 D1 -0.00557 0.00007 0.00000 0.00025 0.00025 -0.00532 D2 3.12762 0.00023 0.00000 0.00178 0.00178 3.12940 D3 3.12950 0.00006 0.00000 0.00252 0.00252 3.13202 D4 -0.02050 0.00022 0.00000 0.00405 0.00405 -0.01645 D5 -0.00083 -0.00007 0.00000 -0.00007 -0.00007 -0.00090 D6 -3.13723 -0.00006 0.00000 -0.00187 -0.00187 -3.13910 D7 0.00924 -0.00005 0.00000 -0.00032 -0.00032 0.00892 D8 -3.13665 0.00017 0.00000 -0.00052 -0.00052 -3.13718 D9 -3.12298 -0.00022 0.00000 -0.00203 -0.00203 -3.12501 D10 0.01431 0.00000 0.00000 -0.00223 -0.00223 0.01208 D11 -0.01002 0.00000 0.00000 0.00028 0.00028 -0.00973 D12 3.12712 -0.00008 0.00000 -0.00012 -0.00012 3.12701 D13 3.13545 -0.00020 0.00000 0.00045 0.00045 3.13590 D14 -0.01059 -0.00028 0.00000 0.00005 0.00005 -0.01054 D15 -1.62917 -0.00057 0.00000 0.03632 0.03632 -1.59285 D16 1.50760 -0.00032 0.00000 0.03610 0.03610 1.54370 D17 0.00632 0.00005 0.00000 -0.00012 -0.00012 0.00620 D18 -3.13172 0.00011 0.00000 0.00020 0.00020 -3.13152 D19 0.20167 0.00040 0.00000 -0.00213 -0.00217 0.19950 D20 -1.90020 0.00023 0.00000 -0.00276 -0.00279 -1.90300 D21 2.27070 0.00019 0.00000 0.00054 0.00061 2.27132 D22 -1.50201 0.00018 0.00000 0.02875 0.02875 -1.47326 D23 1.65869 0.00013 0.00000 0.02873 0.02873 1.68741 D24 -0.12878 0.00016 0.00000 0.00895 0.00896 -0.11982 D25 3.03192 0.00010 0.00000 0.00894 0.00894 3.04085 D26 3.00234 -0.00004 0.00000 0.00980 0.00980 3.01214 D27 -0.12015 -0.00010 0.00000 0.00978 0.00978 -0.11037 D28 1.48669 0.00063 0.00000 -0.00200 -0.00201 1.48468 D29 -1.63259 0.00067 0.00000 -0.00277 -0.00278 -1.63537 D30 -0.03200 -0.00017 0.00000 0.00454 0.00454 -0.02746 D31 3.13190 -0.00012 0.00000 0.00378 0.00378 3.13567 D32 3.12054 0.00004 0.00000 0.00366 0.00367 3.12421 D33 0.00126 0.00009 0.00000 0.00290 0.00290 0.00416 D34 0.00014 -0.00013 0.00000 -0.00398 -0.00399 -0.00385 D35 -3.11816 0.00001 0.00000 -0.00023 -0.00023 -3.11840 D36 3.12171 -0.00007 0.00000 -0.00393 -0.00393 3.11778 D37 0.00341 0.00008 0.00000 -0.00018 -0.00018 0.00323 D38 0.26229 0.00013 0.00000 -0.01281 -0.01282 0.24948 D39 2.39646 0.00016 0.00000 -0.01286 -0.01287 2.38359 D40 -1.87175 0.00016 0.00000 -0.01482 -0.01482 -1.88657 D41 -2.90132 -0.00001 0.00000 -0.01633 -0.01634 -2.91766 D42 -0.76715 0.00003 0.00000 -0.01638 -0.01639 -0.78355 D43 1.24782 0.00003 0.00000 -0.01834 -0.01834 1.22948 D44 -0.38842 -0.00009 0.00000 0.02422 0.02422 -0.36420 D45 1.72626 0.00005 0.00000 0.02744 0.02743 1.75370 D46 -2.53274 0.00001 0.00000 0.02569 0.02570 -2.50705 D47 -2.52593 -0.00015 0.00000 0.02474 0.02474 -2.50118 D48 -0.41125 -0.00001 0.00000 0.02796 0.02796 -0.38329 D49 1.61293 -0.00005 0.00000 0.02621 0.02622 1.63915 D50 1.72875 -0.00009 0.00000 0.02645 0.02645 1.75520 D51 -2.43976 0.00005 0.00000 0.02968 0.02966 -2.41009 D52 -0.41558 0.00001 0.00000 0.02793 0.02792 -0.38765 D53 0.29298 0.00019 0.00000 -0.02103 -0.02104 0.27194 D54 -2.86970 0.00015 0.00000 -0.02032 -0.02032 -2.89003 D55 -1.83390 0.00009 0.00000 -0.02302 -0.02302 -1.85692 D56 1.28661 0.00004 0.00000 -0.02232 -0.02231 1.26429 D57 2.43412 0.00004 0.00000 -0.02131 -0.02132 2.41280 D58 -0.72856 0.00000 0.00000 -0.02060 -0.02061 -0.74917 Item Value Threshold Converged? Maximum Force 0.002315 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.194368 0.001800 NO RMS Displacement 0.050626 0.001200 NO Predicted change in Energy= 7.514171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878321 -0.813050 6.471665 2 6 0 -0.538613 -1.260295 6.654773 3 6 0 -1.201566 -0.285570 7.309773 4 6 0 -0.242614 0.834964 7.564581 5 8 0 1.013666 0.469254 7.042091 6 1 0 -0.888937 -2.223468 6.282769 7 1 0 -2.242394 -0.233999 7.631258 8 8 0 -0.324396 1.928274 8.093261 9 8 0 1.872801 -1.299969 5.967528 10 6 0 -2.685954 1.584593 3.794867 11 6 0 -1.354027 1.207627 3.365003 12 6 0 -0.293560 1.967502 3.681836 13 6 0 -0.407802 3.217873 4.470365 14 6 0 -1.737614 3.410136 5.183040 15 6 0 -2.864268 2.621288 4.629807 16 1 0 -3.530677 0.998302 3.404897 17 1 0 -1.256234 0.294058 2.760519 18 1 0 0.722449 1.708334 3.345764 19 1 0 0.417135 3.244959 5.234304 20 1 0 -1.617813 3.129540 6.268970 21 1 0 -3.868328 2.925571 4.962612 22 1 0 -2.007142 4.500802 5.162672 23 1 0 -0.228349 4.081570 3.770953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497083 0.000000 3 C 2.303603 1.348562 0.000000 4 C 2.273084 2.303362 1.496700 0.000000 5 O 1.409968 2.356041 2.355561 1.408893 0.000000 6 H 2.268955 1.090328 2.215383 3.378577 3.383374 7 H 3.379174 2.215779 1.090567 2.268534 3.382841 8 O 3.404550 3.504585 2.506868 1.217176 2.241452 9 O 1.216649 2.507747 3.504619 3.403454 2.241194 10 C 5.061422 4.569849 4.249174 4.554404 5.047339 11 C 4.326415 4.192628 4.220675 4.360111 4.435329 12 C 4.109492 4.395120 4.366089 4.044866 3.904472 13 C 4.680562 4.984249 4.578910 3.908928 4.023587 14 C 5.132151 5.041481 4.297509 3.812908 4.435583 15 C 5.403156 4.957403 4.289128 4.321680 5.048637 16 H 5.667921 4.961391 4.724525 5.304809 5.844667 17 H 4.422061 4.253964 4.586357 4.939536 4.849227 18 H 4.019072 4.620885 4.836409 4.415036 3.909343 19 H 4.267457 4.819595 4.403680 3.416655 3.365780 20 H 4.670738 4.536978 3.594372 2.972349 3.820932 21 H 6.227777 5.609981 4.788759 4.928151 5.847357 22 H 6.186791 6.129697 5.307386 4.724520 5.376883 23 H 5.698760 6.078503 5.704586 4.993222 5.029092 6 7 8 9 10 6 H 0.000000 7 H 2.758307 0.000000 8 O 4.564379 2.927044 0.000000 9 O 2.929065 4.564988 4.446118 0.000000 10 C 4.890834 4.268714 4.916428 5.815789 0.000000 11 C 4.527923 4.590035 4.892433 4.844956 1.449453 12 C 4.968255 4.923667 4.411707 4.538048 2.425478 13 C 5.755388 5.027166 3.846479 5.277646 2.883379 14 C 5.802340 4.419083 3.558438 5.986285 2.481729 15 C 5.486883 4.189045 4.350486 6.293296 1.343003 16 H 5.063669 4.586978 5.755505 6.406770 1.099714 17 H 4.345008 4.997545 5.654832 4.755702 2.186196 18 H 5.165427 5.561332 4.866517 4.152933 3.440089 19 H 5.719160 4.992157 3.233753 4.828348 3.802362 20 H 5.402421 3.682299 2.538504 5.647637 3.106280 21 H 6.093618 4.443896 4.832703 7.199000 2.135383 22 H 6.908025 5.344866 4.247102 7.025005 3.291801 23 H 6.819025 6.130454 4.829932 6.180674 3.503610 11 12 13 14 15 11 C 0.000000 12 C 1.342529 0.000000 13 C 2.481583 1.482652 0.000000 14 C 2.881569 2.533791 1.520944 0.000000 15 C 2.424664 2.816847 2.532896 1.482463 0.000000 16 H 2.187057 3.390424 3.976690 3.491964 2.139764 17 H 1.099806 2.139155 3.491720 3.976214 3.390577 18 H 2.136078 1.101084 2.195655 3.510502 3.917498 19 H 3.283599 2.132402 1.124660 2.161679 3.394406 20 H 3.492328 3.130054 2.169541 1.127976 2.121044 21 H 3.438807 3.916280 3.507561 2.196209 1.100674 22 H 3.808303 3.398065 2.164043 1.123660 2.133350 23 H 3.113116 2.116950 1.125767 2.173176 3.133388 16 17 18 19 20 16 H 0.000000 17 H 2.466632 0.000000 18 H 4.312392 2.501575 0.000000 19 H 4.896879 4.198523 2.453776 0.000000 20 H 4.050202 4.525476 4.005220 2.285797 0.000000 21 H 2.500969 4.312436 5.017080 4.305928 2.610171 22 H 4.204574 4.902132 4.306936 2.731189 1.804392 23 H 4.532760 4.052502 2.591727 1.804983 3.012815 21 22 23 21 H 0.000000 22 H 2.446505 0.000000 23 H 4.000728 2.297116 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.419700 -0.720184 0.119488 2 6 0 -2.092255 -0.519948 -1.327558 3 6 0 -1.492156 0.680846 -1.456381 4 6 0 -1.396851 1.298262 -0.096298 5 8 0 -1.978491 0.413167 0.832831 6 1 0 -2.328985 -1.273610 -2.079068 7 1 0 -1.110534 1.186772 -2.343927 8 8 0 -0.944218 2.340004 0.341214 9 8 0 -2.957134 -1.601857 0.762957 10 6 0 2.464057 -0.848837 -1.203525 11 6 0 1.784254 -1.680526 -0.230346 12 6 0 1.558685 -1.230130 1.014100 13 6 0 1.982952 0.115026 1.471056 14 6 0 2.381936 1.075577 0.361360 15 6 0 2.755990 0.431068 -0.920197 16 1 0 2.733827 -1.309084 -2.165173 17 1 0 1.483001 -2.689372 -0.548228 18 1 0 1.063167 -1.855739 1.772693 19 1 0 1.148862 0.578938 2.065982 20 1 0 1.525069 1.780433 0.158170 21 1 0 3.276560 1.076091 -1.644376 22 1 0 3.238720 1.708750 0.718609 23 1 0 2.847597 -0.020614 2.179111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1638053 0.5299113 0.4799573 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 436.8651824102 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 0.021240 0.009652 0.002060 Ang= 2.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.950467438720E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9980 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 -0.000090499 0.000061398 0.000053286 2 6 0.000146370 -0.000220665 -0.000159450 3 6 -0.000506630 -0.000277766 0.000337442 4 6 0.000188093 -0.000125158 0.000245376 5 8 0.000208853 -0.000037511 0.000309302 6 1 0.000203178 -0.000195992 0.000209502 7 1 0.000011014 0.000195962 -0.000211941 8 8 -0.000043228 0.000155179 -0.000150067 9 8 -0.000046474 0.000060547 -0.000094059 10 6 0.000569507 0.000064853 0.000629110 11 6 -0.000865456 0.000213930 -0.001026453 12 6 0.000139692 -0.000092382 0.000191790 13 6 0.000072898 0.000141477 0.000017114 14 6 0.000230625 -0.000028790 0.000086637 15 6 -0.000410613 -0.000028361 -0.000456547 16 1 0.000054267 0.000030388 -0.000029818 17 1 0.000075764 0.000007895 0.000012800 18 1 0.000025472 -0.000010734 0.000032835 19 1 0.000116607 0.000177087 -0.000054524 20 1 -0.000020794 -0.000041864 -0.000046248 21 1 0.000022970 -0.000039255 0.000143667 22 1 0.000041245 0.000017618 0.000020699 23 1 -0.000122862 -0.000027853 -0.000060455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026453 RMS 0.000249410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003156549 RMS 0.000354821 Search for a saddle point. Step number 94 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 67 68 69 70 71 73 74 75 93 94 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00026 0.00092 0.00149 0.00553 0.01079 Eigenvalues --- 0.01513 0.01970 0.02133 0.02839 0.03167 Eigenvalues --- 0.03782 0.03881 0.04145 0.04657 0.04697 Eigenvalues --- 0.05214 0.05644 0.06429 0.06837 0.07970 Eigenvalues --- 0.07998 0.08671 0.09278 0.10325 0.11097 Eigenvalues --- 0.12081 0.12437 0.13832 0.14395 0.15325 Eigenvalues --- 0.17018 0.17845 0.21101 0.23037 0.24117 Eigenvalues --- 0.25128 0.29283 0.31477 0.31793 0.32239 Eigenvalues --- 0.32716 0.33063 0.35711 0.36143 0.36329 Eigenvalues --- 0.36491 0.37323 0.38158 0.39335 0.40997 Eigenvalues --- 0.41635 0.43585 0.45660 0.49164 0.55753 Eigenvalues --- 0.65008 0.74335 0.77851 0.84191 1.18512 Eigenvalues --- 1.20109 1.98647 8.66650 Eigenvectors required to have negative eigenvalues: R10 D19 D51 D50 D15 1 0.77438 0.14315 -0.13505 -0.13482 -0.13196 D48 D16 D47 D52 D49 1 -0.13187 -0.13171 -0.13165 -0.13164 -0.12847 RFO step: Lambda0=5.126809367D-04 Lambda=-7.82944122D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.07345273 RMS(Int)= 0.00846356 Iteration 2 RMS(Cart)= 0.01619177 RMS(Int)= 0.00017678 Iteration 3 RMS(Cart)= 0.00001715 RMS(Int)= 0.00017666 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82908 0.00003 0.00000 -0.00033 -0.00033 2.82875 R2 2.66445 0.00001 0.00000 -0.00067 -0.00067 2.66379 R3 2.29913 -0.00002 0.00000 -0.00006 -0.00006 2.29908 R4 2.54841 0.00038 0.00000 -0.00047 -0.00047 2.54795 R5 2.06042 0.00004 0.00000 0.00014 0.00014 2.06056 R6 2.82835 0.00021 0.00000 -0.00048 -0.00048 2.82787 R7 2.06087 -0.00014 0.00000 0.00444 0.00444 2.06531 R8 2.66242 -0.00003 0.00000 0.00101 0.00101 2.66343 R9 2.30013 0.00008 0.00000 -0.00005 -0.00005 2.30008 R10 8.06670 0.00066 0.00000 -0.28430 -0.28430 7.78241 R11 2.73907 -0.00038 0.00000 0.00141 0.00141 2.74048 R12 2.53791 -0.00017 0.00000 0.00011 0.00009 2.53800 R13 2.07816 -0.00005 0.00000 0.00062 0.00062 2.07877 R14 2.53701 0.00022 0.00000 -0.00059 -0.00056 2.53645 R15 2.07833 -0.00001 0.00000 0.00063 0.00063 2.07896 R16 2.80181 0.00010 0.00000 -0.00189 -0.00187 2.79994 R17 2.08075 0.00002 0.00000 0.00038 0.00038 2.08113 R18 2.87417 0.00006 0.00000 0.00088 0.00088 2.87505 R19 2.12530 0.00005 0.00000 0.00114 0.00114 2.12644 R20 2.12739 0.00000 0.00000 -0.00004 -0.00004 2.12735 R21 2.80145 0.00027 0.00000 -0.00118 -0.00121 2.80024 R22 2.13157 -0.00004 0.00000 -0.00004 -0.00004 2.13152 R23 2.12341 0.00001 0.00000 0.00043 0.00043 2.12384 R24 2.07997 0.00001 0.00000 0.00013 0.00013 2.08010 A1 1.88922 0.00017 0.00000 -0.00002 -0.00002 1.88919 A2 2.35287 -0.00008 0.00000 -0.00008 -0.00008 2.35279 A3 2.04109 -0.00009 0.00000 0.00010 0.00010 2.04120 A4 1.88468 -0.00009 0.00000 0.00071 0.00071 1.88539 A5 2.12501 -0.00011 0.00000 -0.00134 -0.00134 2.12367 A6 2.27347 0.00020 0.00000 0.00062 0.00062 2.27408 A7 1.88478 -0.00013 0.00000 -0.00058 -0.00058 1.88420 A8 2.27383 0.00047 0.00000 0.00118 0.00118 2.27501 A9 2.12457 -0.00034 0.00000 -0.00060 -0.00059 2.12397 A10 1.89003 0.00012 0.00000 0.00035 0.00035 1.89038 A11 2.35094 -0.00005 0.00000 0.00024 0.00024 2.35118 A12 2.04221 -0.00007 0.00000 -0.00059 -0.00059 2.04162 A13 1.87602 -0.00007 0.00000 -0.00044 -0.00044 1.87559 A14 1.42466 0.00316 0.00000 0.01642 0.01642 1.44108 A15 1.63108 0.00110 0.00000 0.06435 0.06395 1.69504 A16 1.35300 -0.00034 0.00000 -0.06094 -0.06068 1.29232 A17 1.74303 -0.00040 0.00000 0.00407 0.00386 1.74689 A18 2.10266 0.00033 0.00000 0.00035 0.00065 2.10331 A19 2.05108 -0.00029 0.00000 0.00016 -0.00008 2.05099 A20 2.12941 -0.00004 0.00000 -0.00058 -0.00065 2.12875 A21 2.10443 -0.00008 0.00000 0.00126 0.00088 2.10531 A22 2.04963 0.00012 0.00000 -0.00179 -0.00160 2.04803 A23 2.12896 -0.00004 0.00000 0.00050 0.00069 2.12966 A24 2.14358 -0.00001 0.00000 0.00349 0.00313 2.14671 A25 2.12189 0.00002 0.00000 -0.00213 -0.00196 2.11993 A26 2.01742 -0.00001 0.00000 -0.00120 -0.00103 2.01640 A27 2.00775 -0.00006 0.00000 0.00575 0.00536 2.01311 A28 1.90186 0.00005 0.00000 -0.00366 -0.00354 1.89832 A29 1.88001 0.00001 0.00000 -0.00028 -0.00016 1.87986 A30 1.89652 0.00008 0.00000 -0.00045 -0.00032 1.89620 A31 1.91081 -0.00005 0.00000 -0.00112 -0.00103 1.90979 A32 1.86148 -0.00003 0.00000 -0.00069 -0.00074 1.86074 A33 2.00684 0.00002 0.00000 0.00576 0.00530 2.01214 A34 1.90371 0.00010 0.00000 -0.00066 -0.00053 1.90318 A35 1.90067 -0.00013 0.00000 -0.00069 -0.00056 1.90012 A36 1.88349 0.00000 0.00000 -0.00195 -0.00181 1.88168 A37 1.90438 0.00000 0.00000 -0.00207 -0.00193 1.90245 A38 1.85916 0.00001 0.00000 -0.00086 -0.00092 1.85824 A39 2.14344 -0.00021 0.00000 0.00246 0.00200 2.14545 A40 2.12057 0.00016 0.00000 0.00080 0.00103 2.12160 A41 2.01899 0.00005 0.00000 -0.00324 -0.00301 2.01598 D1 -0.00532 0.00012 0.00000 0.00413 0.00413 -0.00118 D2 3.12940 0.00024 0.00000 0.00229 0.00230 3.13170 D3 3.13202 0.00003 0.00000 0.00314 0.00314 3.13515 D4 -0.01645 0.00015 0.00000 0.00130 0.00130 -0.01515 D5 -0.00090 -0.00010 0.00000 -0.00318 -0.00318 -0.00408 D6 -3.13910 -0.00002 0.00000 -0.00239 -0.00239 -3.14149 D7 0.00892 -0.00010 0.00000 -0.00327 -0.00327 0.00565 D8 -3.13718 0.00020 0.00000 -0.00283 -0.00283 -3.14000 D9 -3.12501 -0.00022 0.00000 -0.00121 -0.00121 -3.12622 D10 0.01208 0.00008 0.00000 -0.00077 -0.00077 0.01131 D11 -0.00973 0.00004 0.00000 0.00138 0.00138 -0.00835 D12 3.12701 0.00000 0.00000 0.00209 0.00209 3.12910 D13 3.13590 -0.00023 0.00000 0.00098 0.00098 3.13688 D14 -0.01054 -0.00028 0.00000 0.00169 0.00169 -0.00886 D15 -1.59285 -0.00048 0.00000 0.05718 0.05718 -1.53567 D16 1.54370 -0.00014 0.00000 0.05768 0.05768 1.60138 D17 0.00620 0.00004 0.00000 0.00124 0.00124 0.00744 D18 -3.13152 0.00007 0.00000 0.00068 0.00068 -3.13084 D19 0.19950 0.00024 0.00000 -0.08095 -0.08201 0.11749 D20 -1.90300 0.00013 0.00000 -0.07074 -0.06981 -1.97280 D21 2.27132 0.00013 0.00000 -0.06523 -0.06510 2.20621 D22 -1.47326 -0.00001 0.00000 0.05669 0.05695 -1.41631 D23 1.68741 -0.00007 0.00000 0.05812 0.05835 1.74576 D24 -0.11982 0.00022 0.00000 0.02377 0.02374 -0.09608 D25 3.04085 0.00017 0.00000 0.02519 0.02513 3.06599 D26 3.01214 -0.00010 0.00000 0.01671 0.01666 3.02880 D27 -0.11037 -0.00015 0.00000 0.01813 0.01805 -0.09232 D28 1.48468 0.00076 0.00000 0.02868 0.02880 1.51348 D29 -1.63537 0.00075 0.00000 0.02747 0.02755 -1.60782 D30 -0.02746 -0.00025 0.00000 -0.01098 -0.01097 -0.03843 D31 3.13567 -0.00027 0.00000 -0.01219 -0.01222 3.12345 D32 3.12421 0.00008 0.00000 -0.00361 -0.00357 3.12063 D33 0.00416 0.00006 0.00000 -0.00482 -0.00482 -0.00067 D34 -0.00385 -0.00010 0.00000 0.00997 0.01000 0.00615 D35 -3.11840 -0.00004 0.00000 0.00260 0.00259 -3.11581 D36 3.11778 -0.00004 0.00000 0.00845 0.00851 3.12630 D37 0.00323 0.00002 0.00000 0.00108 0.00111 0.00434 D38 0.24948 0.00001 0.00000 -0.05168 -0.05172 0.19776 D39 2.38359 0.00011 0.00000 -0.05105 -0.05112 2.33247 D40 -1.88657 0.00010 0.00000 -0.05390 -0.05389 -1.94046 D41 -2.91766 -0.00005 0.00000 -0.04473 -0.04473 -2.96239 D42 -0.78355 0.00005 0.00000 -0.04410 -0.04413 -0.82768 D43 1.22948 0.00005 0.00000 -0.04696 -0.04691 1.18257 D44 -0.36420 -0.00004 0.00000 0.05965 0.05965 -0.30455 D45 1.75370 0.00004 0.00000 0.06058 0.06055 1.81424 D46 -2.50705 0.00004 0.00000 0.05882 0.05886 -2.44819 D47 -2.50118 -0.00013 0.00000 0.06076 0.06079 -2.44040 D48 -0.38329 -0.00005 0.00000 0.06169 0.06168 -0.32160 D49 1.63915 -0.00005 0.00000 0.05993 0.05999 1.69915 D50 1.75520 -0.00011 0.00000 0.06246 0.06242 1.81761 D51 -2.41009 -0.00003 0.00000 0.06339 0.06332 -2.34678 D52 -0.38765 -0.00003 0.00000 0.06163 0.06163 -0.32603 D53 0.27194 0.00018 0.00000 -0.03160 -0.03162 0.24032 D54 -2.89003 0.00020 0.00000 -0.03041 -0.03040 -2.92043 D55 -1.85692 0.00004 0.00000 -0.03316 -0.03314 -1.89006 D56 1.26429 0.00006 0.00000 -0.03197 -0.03191 1.23238 D57 2.41280 0.00003 0.00000 -0.03002 -0.03008 2.38272 D58 -0.74917 0.00005 0.00000 -0.02883 -0.02886 -0.77803 Item Value Threshold Converged? Maximum Force 0.003157 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.325028 0.001800 NO RMS Displacement 0.076298 0.001200 NO Predicted change in Energy= 1.506934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836554 -0.834877 6.457745 2 6 0 -0.606495 -1.193532 6.630124 3 6 0 -1.213672 -0.179786 7.279437 4 6 0 -0.188597 0.877527 7.545248 5 8 0 1.047579 0.434433 7.033364 6 1 0 -1.011869 -2.133240 6.253832 7 1 0 -2.254384 -0.062001 7.591697 8 8 0 -0.205783 1.972757 8.075938 9 8 0 1.802230 -1.381661 5.959085 10 6 0 -2.650809 1.518885 3.809659 11 6 0 -1.313283 1.207546 3.343639 12 6 0 -0.276305 1.996964 3.664694 13 6 0 -0.415202 3.210055 4.504005 14 6 0 -1.756002 3.366357 5.205802 15 6 0 -2.856752 2.538356 4.659392 16 1 0 -3.478114 0.902029 3.428682 17 1 0 -1.194143 0.318027 2.707347 18 1 0 0.740903 1.786991 3.298597 19 1 0 0.399206 3.208199 5.280507 20 1 0 -1.633963 3.102418 6.295628 21 1 0 -3.866429 2.800402 5.010850 22 1 0 -2.060058 4.447805 5.171987 23 1 0 -0.230524 4.104643 3.846049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496910 0.000000 3 C 2.303856 1.348315 0.000000 4 C 2.272867 2.302472 1.496444 0.000000 5 O 1.409615 2.355596 2.356072 1.409429 0.000000 6 H 2.268038 1.090401 2.215530 3.377906 3.382594 7 H 3.381876 2.218225 1.092914 2.269879 3.385432 8 O 3.404089 3.503760 2.506730 1.217151 2.241500 9 O 1.216620 2.507517 3.504782 3.403415 2.240930 10 C 4.971343 4.414912 4.121917 4.519784 5.024578 11 C 4.300110 4.131067 4.174341 4.362035 4.448083 12 C 4.130244 4.368303 4.322415 4.039744 3.942349 13 C 4.663203 4.893726 4.453268 3.839426 4.030070 14 C 5.093041 4.913517 4.143574 3.758196 4.449296 15 C 5.315382 4.782722 4.117358 4.266798 5.030511 16 H 5.550534 4.784016 4.596339 5.269501 5.804677 17 H 4.417964 4.244800 4.599153 4.972871 4.873735 18 H 4.106526 4.668841 4.851357 4.441299 3.983962 19 H 4.233630 4.712551 4.251533 3.302513 3.344649 20 H 4.651024 4.429760 3.452157 2.932707 3.853968 21 H 6.117745 5.403770 4.589676 4.862825 5.816859 22 H 6.160378 6.005306 5.154833 4.677779 5.406412 23 H 5.688450 5.996923 5.577729 4.909186 5.026228 6 7 8 9 10 6 H 0.000000 7 H 2.761115 0.000000 8 O 4.563886 2.927712 0.000000 9 O 2.927610 4.567608 4.445819 0.000000 10 C 4.690216 4.118271 4.938146 5.732604 0.000000 11 C 4.440825 4.532485 4.920036 4.821926 1.450201 12 C 4.929836 4.855254 4.411874 4.582537 2.426488 13 C 5.654088 4.860327 3.785956 5.302652 2.887925 14 C 5.647802 4.206485 3.547249 5.980980 2.482548 15 C 5.269691 3.965238 4.361230 6.225902 1.343049 16 H 4.824593 4.444948 5.783736 6.284919 1.100040 17 H 4.315031 5.012525 5.704100 4.737192 2.186099 18 H 5.212853 5.551687 4.873778 4.271413 3.440461 19 H 5.609765 4.803889 3.115567 4.847243 3.784146 20 H 5.272653 3.475380 2.546632 5.659298 3.117947 21 H 5.833896 4.177656 4.845626 7.107918 2.136089 22 H 6.751240 5.121631 4.242302 7.037007 3.283823 23 H 6.731946 5.957080 4.736825 6.220654 3.541927 11 12 13 14 15 11 C 0.000000 12 C 1.342230 0.000000 13 C 2.482547 1.481663 0.000000 14 C 2.885154 2.537667 1.521412 0.000000 15 C 2.425812 2.818021 2.537024 1.481823 0.000000 16 H 2.187937 3.392074 3.983056 3.492383 2.139698 17 H 1.100139 2.139572 3.492643 3.981241 3.391845 18 H 2.134821 1.101284 2.194242 3.516584 3.919112 19 H 3.269050 2.129379 1.125264 2.162294 3.381676 20 H 3.522445 3.160234 2.169533 1.127953 2.119115 21 H 3.440253 3.917478 3.512217 2.193675 1.100744 22 H 3.794708 3.385310 2.164203 1.123888 2.131541 23 H 3.133361 2.115962 1.125744 2.172804 3.164152 16 17 18 19 20 16 H 0.000000 17 H 2.465341 0.000000 18 H 4.312793 2.500367 0.000000 19 H 4.876606 4.184854 2.462632 0.000000 20 H 4.057338 4.563117 4.043826 2.274958 0.000000 21 H 2.501573 4.313864 5.018597 4.293559 2.593410 22 H 4.197919 4.886647 4.293589 2.756153 1.803938 23 H 4.580150 4.069848 2.571942 1.804949 2.995752 21 22 23 21 H 0.000000 22 H 2.450076 0.000000 23 H 4.034551 2.285403 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399589 -0.728324 0.104891 2 6 0 -1.989009 -0.570352 -1.325917 3 6 0 -1.391264 0.630958 -1.458243 4 6 0 -1.384865 1.293380 -0.116415 5 8 0 -2.014566 0.432837 0.805232 6 1 0 -2.174583 -1.350849 -2.064403 7 1 0 -0.958647 1.112903 -2.338602 8 8 0 -0.969768 2.353900 0.313058 9 8 0 -2.965046 -1.595608 0.743828 10 6 0 2.406760 -0.940226 -1.147448 11 6 0 1.784169 -1.703866 -0.083344 12 6 0 1.580285 -1.153857 1.123927 13 6 0 1.959048 0.241084 1.449506 14 6 0 2.349729 1.104489 0.259298 15 6 0 2.689030 0.361746 -0.977232 16 1 0 2.648476 -1.471526 -2.079855 17 1 0 1.509381 -2.746152 -0.303427 18 1 0 1.130710 -1.728485 1.948859 19 1 0 1.100635 0.733700 1.984927 20 1 0 1.499617 1.805593 0.018384 21 1 0 3.176642 0.953550 -1.766940 22 1 0 3.222680 1.750103 0.549578 23 1 0 2.814366 0.201949 2.180395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1593499 0.5410755 0.4872564 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 437.9135207909 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999717 0.023458 0.003491 -0.001770 Ang= 2.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.948783565125E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9980 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 0.000014997 -0.000135097 0.000271605 2 6 -0.000102442 -0.000645403 -0.000577746 3 6 -0.001884077 -0.000034863 0.001057586 4 6 0.000581659 -0.000105546 0.000205076 5 8 -0.000179415 0.000372481 0.000412813 6 1 0.000108992 -0.000164968 0.000244018 7 1 0.001600092 -0.000082385 -0.000684387 8 8 -0.000059731 0.000286097 -0.000124146 9 8 0.000054446 -0.000001444 -0.000179162 10 6 0.000999589 0.000474872 0.000041686 11 6 -0.001984660 -0.000058249 -0.000682655 12 6 0.000154804 -0.000712206 0.000214589 13 6 -0.000040688 0.000643337 0.000142607 14 6 0.000557766 0.000267571 0.000008471 15 6 -0.000254230 -0.000552090 -0.000574847 16 1 0.000246846 0.000136879 -0.000000624 17 1 0.000145154 0.000221414 0.000078966 18 1 0.000065514 0.000042152 0.000064066 19 1 0.000033764 0.000211476 -0.000054402 20 1 0.000137450 0.000008408 -0.000014388 21 1 -0.000071766 -0.000238017 0.000112403 22 1 -0.000011812 0.000026359 0.000039643 23 1 -0.000112250 0.000039223 -0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001984660 RMS 0.000504775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003412842 RMS 0.000434519 Search for a saddle point. Step number 95 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 94 95 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00030 0.00092 0.00149 0.00559 0.01079 Eigenvalues --- 0.01513 0.01970 0.02134 0.02838 0.03164 Eigenvalues --- 0.03781 0.03879 0.04141 0.04658 0.04697 Eigenvalues --- 0.05216 0.05645 0.06435 0.06839 0.07974 Eigenvalues --- 0.07994 0.08671 0.09269 0.10325 0.11098 Eigenvalues --- 0.12088 0.12437 0.13834 0.14403 0.15327 Eigenvalues --- 0.17023 0.17844 0.21233 0.23222 0.24150 Eigenvalues --- 0.25137 0.29288 0.31478 0.31807 0.32251 Eigenvalues --- 0.32729 0.33070 0.35735 0.36145 0.36345 Eigenvalues --- 0.36514 0.37327 0.38160 0.39404 0.41021 Eigenvalues --- 0.41650 0.43640 0.45706 0.49211 0.55782 Eigenvalues --- 0.65188 0.74434 0.77872 0.84238 1.18512 Eigenvalues --- 1.20109 1.98779 8.66747 Eigenvectors required to have negative eigenvalues: R10 D19 D22 D23 A16 1 -0.75037 -0.17727 0.17538 0.17124 -0.16540 D15 D20 D16 D21 D51 1 0.15589 -0.15560 0.15054 -0.13562 0.12276 RFO step: Lambda0=5.879058391D-04 Lambda=-1.41629518D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.291 Iteration 1 RMS(Cart)= 0.08332189 RMS(Int)= 0.00798554 Iteration 2 RMS(Cart)= 0.01454201 RMS(Int)= 0.00024381 Iteration 3 RMS(Cart)= 0.00001393 RMS(Int)= 0.00024371 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82875 0.00020 0.00000 0.00033 0.00033 2.82908 R2 2.66379 0.00037 0.00000 0.00095 0.00095 2.66474 R3 2.29908 0.00012 0.00000 -0.00003 -0.00003 2.29905 R4 2.54795 0.00060 0.00000 0.00053 0.00053 2.54848 R5 2.06056 0.00002 0.00000 -0.00015 -0.00015 2.06041 R6 2.82787 0.00038 0.00000 0.00124 0.00124 2.82911 R7 2.06531 -0.00172 0.00000 -0.00342 -0.00342 2.06189 R8 2.66343 -0.00037 0.00000 -0.00171 -0.00171 2.66172 R9 2.30008 0.00020 0.00000 0.00038 0.00038 2.30046 R10 7.78241 0.00078 0.00000 -0.27482 -0.27482 7.50758 R11 2.74048 -0.00133 0.00000 -0.00353 -0.00361 2.73688 R12 2.53800 -0.00050 0.00000 -0.00085 -0.00097 2.53702 R13 2.07877 -0.00026 0.00000 -0.00013 -0.00013 2.07864 R14 2.53645 0.00037 0.00000 0.00034 0.00038 2.53682 R15 2.07896 -0.00021 0.00000 -0.00032 -0.00032 2.07864 R16 2.79994 0.00060 0.00000 0.00078 0.00090 2.80084 R17 2.08113 0.00003 0.00000 0.00020 0.00020 2.08133 R18 2.87505 -0.00025 0.00000 -0.00032 -0.00024 2.87481 R19 2.12644 -0.00001 0.00000 0.00062 0.00062 2.12706 R20 2.12735 0.00001 0.00000 0.00009 0.00009 2.12744 R21 2.80024 0.00062 0.00000 0.00062 0.00057 2.80081 R22 2.13152 0.00000 0.00000 -0.00021 -0.00021 2.13132 R23 2.12384 0.00003 0.00000 0.00069 0.00069 2.12453 R24 2.08010 0.00005 0.00000 0.00038 0.00038 2.08049 A1 1.88919 0.00016 0.00000 0.00039 0.00038 1.88958 A2 2.35279 -0.00009 0.00000 0.00004 0.00004 2.35283 A3 2.04120 -0.00006 0.00000 -0.00041 -0.00041 2.04078 A4 1.88539 -0.00033 0.00000 -0.00057 -0.00057 1.88482 A5 2.12367 0.00011 0.00000 0.00003 0.00002 2.12369 A6 2.27408 0.00022 0.00000 0.00058 0.00058 2.27466 A7 1.88420 0.00008 0.00000 -0.00012 -0.00012 1.88407 A8 2.27501 0.00026 0.00000 0.00347 0.00346 2.27847 A9 2.12397 -0.00034 0.00000 -0.00335 -0.00335 2.12062 A10 1.89038 0.00004 0.00000 0.00045 0.00045 1.89082 A11 2.35118 -0.00003 0.00000 -0.00125 -0.00125 2.34992 A12 2.04162 -0.00001 0.00000 0.00079 0.00079 2.04242 A13 1.87559 0.00006 0.00000 -0.00016 -0.00016 1.87543 A14 1.44108 0.00341 0.00000 0.02699 0.02699 1.46807 A15 1.69504 0.00085 0.00000 0.06296 0.06234 1.75738 A16 1.29232 -0.00020 0.00000 -0.08948 -0.08908 1.20325 A17 1.74689 -0.00040 0.00000 0.02728 0.02689 1.77378 A18 2.10331 0.00039 0.00000 0.00293 0.00338 2.10670 A19 2.05099 -0.00033 0.00000 -0.00260 -0.00331 2.04769 A20 2.12875 -0.00007 0.00000 -0.00033 -0.00007 2.12868 A21 2.10531 -0.00008 0.00000 0.00001 -0.00039 2.10492 A22 2.04803 0.00023 0.00000 0.00250 0.00269 2.05072 A23 2.12966 -0.00015 0.00000 -0.00242 -0.00222 2.12743 A24 2.14671 0.00007 0.00000 0.00151 0.00132 2.14803 A25 2.11993 0.00006 0.00000 0.00068 0.00077 2.12070 A26 2.01640 -0.00013 0.00000 -0.00228 -0.00219 2.01421 A27 2.01311 -0.00029 0.00000 0.00357 0.00342 2.01653 A28 1.89832 0.00018 0.00000 -0.00129 -0.00126 1.89706 A29 1.87986 0.00011 0.00000 -0.00027 -0.00020 1.87965 A30 1.89620 0.00003 0.00000 -0.00004 0.00001 1.89621 A31 1.90979 0.00005 0.00000 -0.00102 -0.00099 1.90879 A32 1.86074 -0.00007 0.00000 -0.00132 -0.00134 1.85940 A33 2.01214 -0.00013 0.00000 0.00342 0.00308 2.01522 A34 1.90318 -0.00002 0.00000 -0.00129 -0.00121 1.90197 A35 1.90012 0.00001 0.00000 0.00036 0.00046 1.90058 A36 1.88168 0.00015 0.00000 0.00248 0.00260 1.88428 A37 1.90245 0.00002 0.00000 -0.00337 -0.00328 1.89918 A38 1.85824 -0.00001 0.00000 -0.00202 -0.00206 1.85618 A39 2.14545 0.00001 0.00000 0.00168 0.00116 2.14660 A40 2.12160 -0.00016 0.00000 -0.00109 -0.00083 2.12077 A41 2.01598 0.00015 0.00000 -0.00062 -0.00036 2.01562 D1 -0.00118 0.00000 0.00000 0.00358 0.00358 0.00239 D2 3.13170 0.00017 0.00000 0.00735 0.00735 3.13904 D3 3.13515 0.00002 0.00000 0.00778 0.00778 -3.14025 D4 -0.01515 0.00020 0.00000 0.01155 0.01155 -0.00360 D5 -0.00408 0.00001 0.00000 -0.00392 -0.00392 -0.00800 D6 -3.14149 -0.00001 0.00000 -0.00727 -0.00727 3.13442 D7 0.00565 0.00000 0.00000 -0.00174 -0.00174 0.00392 D8 -3.14000 0.00025 0.00000 -0.00392 -0.00392 3.13926 D9 -3.12622 -0.00020 0.00000 -0.00594 -0.00594 -3.13216 D10 0.01131 0.00005 0.00000 -0.00812 -0.00813 0.00318 D11 -0.00835 0.00001 0.00000 -0.00066 -0.00066 -0.00901 D12 3.12910 -0.00007 0.00000 -0.00391 -0.00391 3.12519 D13 3.13688 -0.00022 0.00000 0.00128 0.00127 3.13815 D14 -0.00886 -0.00029 0.00000 -0.00197 -0.00198 -0.01083 D15 -1.53567 -0.00052 0.00000 0.06967 0.06967 -1.46599 D16 1.60138 -0.00023 0.00000 0.06724 0.06724 1.66862 D17 0.00744 -0.00001 0.00000 0.00290 0.00289 0.01034 D18 -3.13084 0.00005 0.00000 0.00549 0.00549 -3.12535 D19 0.11749 0.00019 0.00000 -0.09486 -0.09663 0.02086 D20 -1.97280 0.00000 0.00000 -0.08343 -0.08251 -2.05532 D21 2.20621 -0.00001 0.00000 -0.07351 -0.07265 2.13357 D22 -1.41631 -0.00013 0.00000 0.09181 0.09208 -1.32422 D23 1.74576 -0.00014 0.00000 0.08702 0.08726 1.83301 D24 -0.09608 0.00011 0.00000 0.02415 0.02410 -0.07198 D25 3.06599 0.00011 0.00000 0.01936 0.01927 3.08526 D26 3.02880 -0.00008 0.00000 0.02472 0.02469 3.05349 D27 -0.09232 -0.00008 0.00000 0.01993 0.01987 -0.07245 D28 1.51348 0.00076 0.00000 0.02601 0.02610 1.53958 D29 -1.60782 0.00069 0.00000 0.02771 0.02777 -1.58005 D30 -0.03843 -0.00003 0.00000 0.00467 0.00470 -0.03373 D31 3.12345 -0.00009 0.00000 0.00638 0.00637 3.12982 D32 3.12063 0.00017 0.00000 0.00409 0.00411 3.12474 D33 -0.00067 0.00011 0.00000 0.00580 0.00578 0.00511 D34 0.00615 -0.00020 0.00000 -0.01350 -0.01346 -0.00731 D35 -3.11581 -0.00001 0.00000 -0.00790 -0.00789 -3.12370 D36 3.12630 -0.00018 0.00000 -0.00842 -0.00836 3.11794 D37 0.00434 0.00000 0.00000 -0.00281 -0.00279 0.00155 D38 0.19776 0.00019 0.00000 -0.02283 -0.02287 0.17489 D39 2.33247 0.00017 0.00000 -0.02138 -0.02142 2.31105 D40 -1.94046 0.00024 0.00000 -0.02373 -0.02375 -1.96421 D41 -2.96239 0.00002 0.00000 -0.02810 -0.02809 -2.99048 D42 -0.82768 -0.00001 0.00000 -0.02665 -0.02665 -0.85433 D43 1.18257 0.00006 0.00000 -0.02900 -0.02898 1.15360 D44 -0.30455 -0.00004 0.00000 0.04733 0.04730 -0.25725 D45 1.81424 0.00005 0.00000 0.05196 0.05191 1.86616 D46 -2.44819 0.00002 0.00000 0.04905 0.04906 -2.39913 D47 -2.44040 -0.00010 0.00000 0.04655 0.04654 -2.39385 D48 -0.32160 -0.00001 0.00000 0.05118 0.05116 -0.27045 D49 1.69915 -0.00004 0.00000 0.04827 0.04830 1.74745 D50 1.81761 -0.00006 0.00000 0.04871 0.04868 1.86629 D51 -2.34678 0.00003 0.00000 0.05333 0.05329 -2.29349 D52 -0.32603 0.00000 0.00000 0.05042 0.05043 -0.27559 D53 0.24032 0.00007 0.00000 -0.04021 -0.04024 0.20009 D54 -2.92043 0.00013 0.00000 -0.04183 -0.04182 -2.96225 D55 -1.89006 0.00008 0.00000 -0.04274 -0.04274 -1.93280 D56 1.23238 0.00013 0.00000 -0.04436 -0.04432 1.18806 D57 2.38272 0.00000 0.00000 -0.03994 -0.04000 2.34272 D58 -0.77803 0.00006 0.00000 -0.04156 -0.04158 -0.81962 Item Value Threshold Converged? Maximum Force 0.003413 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.381787 0.001800 NO RMS Displacement 0.084690 0.001200 NO Predicted change in Energy= 1.610329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794461 -0.857298 6.461861 2 6 0 -0.673592 -1.112572 6.606501 3 6 0 -1.219206 -0.056705 7.243808 4 6 0 -0.125510 0.924491 7.530842 5 8 0 1.085199 0.393099 7.045310 6 1 0 -1.136632 -2.023352 6.225876 7 1 0 -2.252374 0.140032 7.534272 8 8 0 -0.076276 2.020311 8.058766 9 8 0 1.727291 -1.468934 5.976213 10 6 0 -2.618685 1.461763 3.805692 11 6 0 -1.283190 1.217182 3.301527 12 6 0 -0.264657 2.020730 3.646512 13 6 0 -0.425942 3.193537 4.538277 14 6 0 -1.772285 3.305422 5.237673 15 6 0 -2.847942 2.444889 4.690736 16 1 0 -3.427928 0.822872 3.422440 17 1 0 -1.145693 0.364391 2.620518 18 1 0 0.753352 1.858435 3.258727 19 1 0 0.384179 3.167009 5.319278 20 1 0 -1.641639 3.048159 6.327984 21 1 0 -3.859417 2.649502 5.074317 22 1 0 -2.112292 4.376489 5.203730 23 1 0 -0.247135 4.118844 3.922448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497085 0.000000 3 C 2.303745 1.348595 0.000000 4 C 2.272408 2.303134 1.497099 0.000000 5 O 1.410118 2.356468 2.356269 1.408523 0.000000 6 H 2.268147 1.090322 2.216011 3.378622 3.383377 7 H 3.380523 2.218632 1.091106 2.266923 3.382680 8 O 3.404250 3.504400 2.506879 1.217353 2.241414 9 O 1.216605 2.507688 3.504716 3.402680 2.241075 10 C 4.907427 4.272601 4.010602 4.514569 5.035467 11 C 4.313677 4.089280 4.143484 4.394655 4.506028 12 C 4.163047 4.329705 4.262328 4.038456 4.002889 13 C 4.647453 4.783457 4.302701 3.767529 4.051076 14 C 5.041334 4.753892 3.954032 3.693145 4.462554 15 C 5.225746 4.588408 3.927968 4.217754 5.022297 16 H 5.467140 4.633633 4.500552 5.272121 5.803293 17 H 4.473549 4.276957 4.643009 5.046362 4.955451 18 H 4.199639 4.697941 4.841448 4.460451 4.073764 19 H 4.203435 4.592454 4.082522 3.190562 3.341436 20 H 4.604899 4.280931 3.264562 2.873235 3.872925 21 H 5.990117 5.162390 4.359009 4.790850 5.781470 22 H 6.117567 5.845290 4.961122 4.612921 5.429804 23 H 5.682915 5.895229 5.423243 4.820705 5.040691 6 7 8 9 10 6 H 0.000000 7 H 2.763515 0.000000 8 O 4.564543 2.923346 0.000000 9 O 2.927758 4.566625 4.445752 0.000000 10 C 4.494419 3.972841 4.986428 5.673417 0.000000 11 C 4.367420 4.473891 4.973226 4.840678 1.448292 12 C 4.875249 4.754232 4.416273 4.644687 2.424713 13 C 5.528924 4.651423 3.727273 5.333171 2.888572 14 C 5.456779 3.940120 3.533627 5.965480 2.483152 15 C 5.024980 3.708472 4.382468 6.156560 1.342535 16 H 4.605462 4.330746 5.844908 6.192771 1.099971 17 H 4.324351 5.041831 5.784485 4.782867 2.185993 18 H 5.238730 5.501599 4.873896 4.405074 3.439064 19 H 5.484034 4.584779 3.005284 4.871086 3.770411 20 H 5.097616 3.207075 2.549988 5.646022 3.135799 21 H 5.529486 3.864118 4.859524 6.999018 2.135311 22 H 6.553981 4.837212 4.224709 7.036200 3.272090 23 H 6.619937 5.735608 4.641353 6.272127 3.563421 11 12 13 14 15 11 C 0.000000 12 C 1.342428 0.000000 13 C 2.484030 1.482138 0.000000 14 C 2.889397 2.540702 1.521286 0.000000 15 C 2.426028 2.818453 2.539646 1.482125 0.000000 16 H 2.184033 3.389890 3.984603 3.492746 2.139135 17 H 1.099969 2.138304 3.492836 3.986449 3.392923 18 H 2.135543 1.101390 2.193281 3.519779 3.919681 19 H 3.263933 2.129105 1.125594 2.162442 3.370924 20 H 3.555335 3.184648 2.168434 1.127844 2.121246 21 H 3.439662 3.918710 3.517395 2.193864 1.100947 22 H 3.779816 3.374654 2.164713 1.124252 2.129653 23 H 3.143023 2.116254 1.125793 2.171993 3.186940 16 17 18 19 20 16 H 0.000000 17 H 2.462088 0.000000 18 H 4.310719 2.499170 0.000000 19 H 4.860569 4.180727 2.468709 0.000000 20 H 4.072458 4.603681 4.070844 2.266176 0.000000 21 H 2.500292 4.313602 5.019940 4.282047 2.578594 22 H 4.187133 4.868698 4.282003 2.776430 1.802754 23 H 4.607698 4.074107 2.559483 1.804351 2.979532 21 22 23 21 H 0.000000 22 H 2.460016 0.000000 23 H 4.066245 2.277471 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.381339 -0.749130 0.083015 2 6 0 -1.866567 -0.634881 -1.318135 3 6 0 -1.279132 0.571976 -1.448996 4 6 0 -1.386711 1.282319 -0.135548 5 8 0 -2.072360 0.445165 0.766114 6 1 0 -1.987011 -1.443028 -2.040073 7 1 0 -0.786026 1.031522 -2.307004 8 8 0 -1.019055 2.364151 0.284472 9 8 0 -2.974056 -1.605781 0.711476 10 6 0 2.381090 -1.022809 -1.069035 11 6 0 1.823674 -1.711231 0.076789 12 6 0 1.608952 -1.057040 1.229196 13 6 0 1.925809 0.378821 1.415316 14 6 0 2.292616 1.138928 0.149614 15 6 0 2.616528 0.298260 -1.027268 16 1 0 2.613995 -1.628005 -1.957533 17 1 0 1.601491 -2.782894 -0.033229 18 1 0 1.201375 -1.569636 2.114738 19 1 0 1.041795 0.884098 1.895084 20 1 0 1.436380 1.816760 -0.132229 21 1 0 3.050007 0.832952 -1.886503 22 1 0 3.168220 1.809307 0.368366 23 1 0 2.774014 0.449362 2.152190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1570349 0.5511870 0.4925790 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 438.9151745101 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 0.024539 0.005186 -0.005382 Ang= 2.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.946957889681E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9980 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 -0.000008660 -0.000106976 0.000065658 2 6 -0.000027735 -0.000247146 0.000072647 3 6 -0.000319565 -0.000062812 0.000781422 4 6 0.000081076 0.000027767 0.000123352 5 8 0.000079571 0.000050132 0.000118616 6 1 0.000030300 -0.000075012 0.000044099 7 1 0.000381284 -0.000288981 -0.000369724 8 8 0.000004998 0.000046706 -0.000104194 9 8 0.000019958 -0.000008685 0.000018952 10 6 -0.000446137 0.000195532 -0.000503653 11 6 0.000020036 0.000060404 -0.000404120 12 6 -0.000004696 0.000206870 -0.000088570 13 6 0.000178914 0.000147395 0.000020345 14 6 0.000059819 0.000459743 -0.000155073 15 6 0.000152728 -0.000280392 0.000317364 16 1 -0.000152070 0.000095110 0.000049123 17 1 0.000001918 -0.000051211 0.000101872 18 1 -0.000009152 -0.000081655 0.000080320 19 1 0.000020186 0.000139562 -0.000005642 20 1 0.000022560 -0.000198586 -0.000026774 21 1 0.000026552 0.000006147 -0.000098147 22 1 0.000000813 -0.000001637 -0.000009089 23 1 -0.000112696 -0.000032276 -0.000028788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781422 RMS 0.000193528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003736911 RMS 0.000379283 Search for a saddle point. Step number 96 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 95 96 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00012 0.00091 0.00148 0.00581 0.01080 Eigenvalues --- 0.01518 0.01969 0.02136 0.02839 0.03161 Eigenvalues --- 0.03781 0.03883 0.04138 0.04659 0.04698 Eigenvalues --- 0.05218 0.05647 0.06442 0.06839 0.07972 Eigenvalues --- 0.07978 0.08673 0.09250 0.10323 0.11101 Eigenvalues --- 0.12085 0.12438 0.13834 0.14402 0.15327 Eigenvalues --- 0.17017 0.17843 0.21303 0.23363 0.24127 Eigenvalues --- 0.25134 0.29291 0.31478 0.31813 0.32257 Eigenvalues --- 0.32738 0.33074 0.35754 0.36143 0.36353 Eigenvalues --- 0.36528 0.37326 0.38153 0.39449 0.41033 Eigenvalues --- 0.41663 0.43679 0.45741 0.49244 0.55798 Eigenvalues --- 0.65321 0.74493 0.77885 0.84255 1.18512 Eigenvalues --- 1.20109 1.98720 8.66346 Eigenvectors required to have negative eigenvalues: R10 D19 D20 D23 D21 1 0.69830 0.25350 0.21559 -0.18880 0.18744 D22 D15 A16 D16 A15 1 -0.18720 -0.17837 0.17731 -0.17035 -0.11744 RFO step: Lambda0=6.079848444D-04 Lambda=-8.79404593D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.11732379 RMS(Int)= 0.00861649 Iteration 2 RMS(Cart)= 0.01409171 RMS(Int)= 0.00040023 Iteration 3 RMS(Cart)= 0.00005676 RMS(Int)= 0.00039969 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82908 0.00004 0.00000 -0.00056 -0.00056 2.82852 R2 2.66474 0.00011 0.00000 -0.00106 -0.00106 2.66368 R3 2.29905 0.00001 0.00000 -0.00009 -0.00009 2.29896 R4 2.54848 0.00018 0.00000 -0.00058 -0.00058 2.54789 R5 2.06041 0.00003 0.00000 0.00020 0.00020 2.06061 R6 2.82911 0.00013 0.00000 -0.00077 -0.00077 2.82834 R7 2.06189 -0.00036 0.00000 0.00559 0.00559 2.06748 R8 2.66172 0.00002 0.00000 0.00156 0.00156 2.66329 R9 2.30046 0.00000 0.00000 -0.00017 -0.00017 2.30029 R10 7.50758 0.00095 0.00000 -0.26217 -0.26217 7.24541 R11 2.73688 0.00015 0.00000 0.00266 0.00252 2.73939 R12 2.53702 0.00002 0.00000 -0.00004 -0.00019 2.53683 R13 2.07864 0.00004 0.00000 0.00086 0.00086 2.07950 R14 2.53682 0.00023 0.00000 -0.00071 -0.00070 2.53612 R15 2.07864 -0.00002 0.00000 0.00076 0.00076 2.07940 R16 2.80084 0.00012 0.00000 -0.00194 -0.00179 2.79905 R17 2.08133 -0.00002 0.00000 0.00021 0.00021 2.08153 R18 2.87481 0.00000 0.00000 0.00128 0.00143 2.87625 R19 2.12706 0.00001 0.00000 0.00108 0.00108 2.12814 R20 2.12744 -0.00003 0.00000 0.00004 0.00004 2.12748 R21 2.80081 0.00018 0.00000 -0.00062 -0.00065 2.80016 R22 2.13132 0.00002 0.00000 -0.00010 -0.00010 2.13121 R23 2.12453 0.00000 0.00000 -0.00002 -0.00002 2.12451 R24 2.08049 -0.00006 0.00000 -0.00029 -0.00029 2.08020 A1 1.88958 0.00004 0.00000 -0.00003 -0.00004 1.88954 A2 2.35283 -0.00001 0.00000 -0.00002 -0.00002 2.35281 A3 2.04078 -0.00003 0.00000 0.00005 0.00005 2.04084 A4 1.88482 -0.00005 0.00000 0.00086 0.00086 1.88568 A5 2.12369 -0.00001 0.00000 -0.00193 -0.00193 2.12176 A6 2.27466 0.00006 0.00000 0.00105 0.00105 2.27571 A7 1.88407 0.00001 0.00000 -0.00060 -0.00060 1.88347 A8 2.27847 -0.00009 0.00000 -0.00142 -0.00142 2.27706 A9 2.12062 0.00008 0.00000 0.00199 0.00199 2.12261 A10 1.89082 0.00000 0.00000 0.00021 0.00021 1.89104 A11 2.34992 0.00003 0.00000 0.00056 0.00056 2.35048 A12 2.04242 -0.00002 0.00000 -0.00078 -0.00078 2.04164 A13 1.87543 0.00001 0.00000 -0.00046 -0.00046 1.87496 A14 1.46807 0.00374 0.00000 0.03882 0.03882 1.50689 A15 1.75738 0.00053 0.00000 0.07036 0.06899 1.82637 A16 1.20325 0.00004 0.00000 -0.10722 -0.10636 1.09688 A17 1.77378 -0.00045 0.00000 0.04309 0.04208 1.81586 A18 2.10670 -0.00010 0.00000 0.00131 0.00206 2.10876 A19 2.04769 0.00018 0.00000 -0.00064 -0.00205 2.04564 A20 2.12868 -0.00009 0.00000 -0.00080 -0.00018 2.12850 A21 2.10492 -0.00004 0.00000 0.00025 -0.00033 2.10459 A22 2.05072 0.00000 0.00000 -0.00263 -0.00234 2.04838 A23 2.12743 0.00004 0.00000 0.00239 0.00269 2.13012 A24 2.14803 0.00011 0.00000 0.00199 0.00168 2.14971 A25 2.12070 -0.00008 0.00000 -0.00225 -0.00212 2.11858 A26 2.01421 -0.00002 0.00000 0.00046 0.00060 2.01480 A27 2.01653 -0.00011 0.00000 0.00367 0.00352 2.02004 A28 1.89706 0.00009 0.00000 -0.00119 -0.00116 1.89590 A29 1.87965 0.00004 0.00000 -0.00138 -0.00131 1.87834 A30 1.89621 0.00001 0.00000 0.00036 0.00039 1.89660 A31 1.90879 -0.00001 0.00000 -0.00239 -0.00234 1.90645 A32 1.85940 -0.00001 0.00000 0.00074 0.00072 1.86012 A33 2.01522 0.00005 0.00000 0.00402 0.00366 2.01888 A34 1.90197 0.00003 0.00000 -0.00107 -0.00095 1.90101 A35 1.90058 -0.00006 0.00000 -0.00032 -0.00024 1.90034 A36 1.88428 -0.00006 0.00000 -0.00343 -0.00331 1.88097 A37 1.89918 -0.00001 0.00000 0.00034 0.00044 1.89962 A38 1.85618 0.00007 0.00000 0.00017 0.00013 1.85631 A39 2.14660 0.00010 0.00000 -0.00026 -0.00089 2.14571 A40 2.12077 -0.00010 0.00000 0.00238 0.00270 2.12347 A41 2.01562 0.00000 0.00000 -0.00211 -0.00179 2.01382 D1 0.00239 -0.00002 0.00000 0.00518 0.00518 0.00757 D2 3.13904 0.00010 0.00000 0.00139 0.00139 3.14044 D3 -3.14025 -0.00006 0.00000 0.00398 0.00398 -3.13627 D4 -0.00360 0.00006 0.00000 0.00019 0.00020 -0.00340 D5 -0.00800 0.00001 0.00000 -0.00428 -0.00428 -0.01229 D6 3.13442 0.00005 0.00000 -0.00333 -0.00333 3.13109 D7 0.00392 0.00001 0.00000 -0.00381 -0.00381 0.00011 D8 3.13926 0.00028 0.00000 -0.00764 -0.00763 3.13163 D9 -3.13216 -0.00012 0.00000 0.00044 0.00044 -3.13172 D10 0.00318 0.00015 0.00000 -0.00339 -0.00339 -0.00020 D11 -0.00901 0.00000 0.00000 0.00125 0.00125 -0.00776 D12 3.12519 0.00002 0.00000 -0.00047 -0.00047 3.12472 D13 3.13815 -0.00024 0.00000 0.00468 0.00468 -3.14035 D14 -0.01083 -0.00022 0.00000 0.00296 0.00296 -0.00787 D15 -1.46599 -0.00057 0.00000 0.09219 0.09220 -1.37380 D16 1.66862 -0.00028 0.00000 0.08791 0.08791 1.75653 D17 0.01034 -0.00001 0.00000 0.00203 0.00203 0.01236 D18 -3.12535 -0.00002 0.00000 0.00339 0.00339 -3.12196 D19 0.02086 -0.00028 0.00000 -0.15634 -0.15897 -0.13812 D20 -2.05532 0.00001 0.00000 -0.13384 -0.13292 -2.18823 D21 2.13357 -0.00005 0.00000 -0.11729 -0.11558 2.01798 D22 -1.32422 -0.00030 0.00000 0.10949 0.11005 -1.21417 D23 1.83301 -0.00027 0.00000 0.10817 0.10869 1.94170 D24 -0.07198 0.00004 0.00000 0.02441 0.02430 -0.04768 D25 3.08526 0.00007 0.00000 0.02309 0.02294 3.10820 D26 3.05349 -0.00016 0.00000 0.01544 0.01537 3.06887 D27 -0.07245 -0.00013 0.00000 0.01412 0.01401 -0.05844 D28 1.53958 0.00068 0.00000 0.00658 0.00684 1.54642 D29 -1.58005 0.00051 0.00000 0.00566 0.00584 -1.57421 D30 -0.03373 -0.00002 0.00000 -0.01552 -0.01546 -0.04919 D31 3.12982 -0.00020 0.00000 -0.01645 -0.01646 3.11336 D32 3.12474 0.00018 0.00000 -0.00612 -0.00608 3.11866 D33 0.00511 0.00001 0.00000 -0.00705 -0.00708 -0.00198 D34 -0.00731 -0.00004 0.00000 0.00783 0.00794 0.00063 D35 -3.12370 -0.00003 0.00000 -0.00198 -0.00194 -3.12564 D36 3.11794 -0.00007 0.00000 0.00916 0.00931 3.12725 D37 0.00155 -0.00006 0.00000 -0.00065 -0.00056 0.00099 D38 0.17489 0.00002 0.00000 -0.04487 -0.04489 0.13000 D39 2.31105 0.00004 0.00000 -0.04275 -0.04280 2.26825 D40 -1.96421 0.00009 0.00000 -0.04320 -0.04323 -2.00744 D41 -2.99048 0.00001 0.00000 -0.03565 -0.03560 -3.02608 D42 -0.85433 0.00003 0.00000 -0.03353 -0.03350 -0.88783 D43 1.15360 0.00008 0.00000 -0.03399 -0.03393 1.11966 D44 -0.25725 0.00000 0.00000 0.04975 0.04971 -0.20753 D45 1.86616 -0.00003 0.00000 0.04723 0.04719 1.91335 D46 -2.39913 0.00003 0.00000 0.04669 0.04670 -2.35243 D47 -2.39385 -0.00006 0.00000 0.04845 0.04845 -2.34541 D48 -0.27045 -0.00008 0.00000 0.04594 0.04593 -0.22452 D49 1.74745 -0.00002 0.00000 0.04539 0.04544 1.79288 D50 1.86629 -0.00004 0.00000 0.04868 0.04864 1.91494 D51 -2.29349 -0.00007 0.00000 0.04616 0.04613 -2.24736 D52 -0.27559 -0.00001 0.00000 0.04561 0.04563 -0.22996 D53 0.20009 0.00003 0.00000 -0.02248 -0.02249 0.17760 D54 -2.96225 0.00019 0.00000 -0.02155 -0.02149 -2.98374 D55 -1.93280 0.00001 0.00000 -0.02120 -0.02120 -1.95400 D56 1.18806 0.00017 0.00000 -0.02028 -0.02020 1.16785 D57 2.34272 -0.00003 0.00000 -0.01978 -0.01984 2.32288 D58 -0.81962 0.00013 0.00000 -0.01885 -0.01884 -0.83846 Item Value Threshold Converged? Maximum Force 0.003737 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.485403 0.001800 NO RMS Displacement 0.114784 0.001200 NO Predicted change in Energy= 2.334679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736770 -0.929267 6.501536 2 6 0 -0.752958 -1.027181 6.608788 3 6 0 -1.201747 0.087529 7.220253 4 6 0 -0.018713 0.949710 7.531951 5 8 0 1.142695 0.287447 7.086074 6 1 0 -1.297820 -1.888472 6.221059 7 1 0 -2.219853 0.396896 7.474673 8 8 0 0.132432 2.040122 8.051458 9 8 0 1.611961 -1.640011 6.044483 10 6 0 -2.574568 1.394153 3.789563 11 6 0 -1.240576 1.249949 3.240859 12 6 0 -0.259492 2.092020 3.600727 13 6 0 -0.456522 3.203067 4.560248 14 6 0 -1.806304 3.238245 5.262723 15 6 0 -2.842559 2.336139 4.707696 16 1 0 -3.352951 0.718637 3.403903 17 1 0 -1.076871 0.438489 2.515914 18 1 0 0.754999 2.003771 3.180818 19 1 0 0.354456 3.152995 5.340026 20 1 0 -1.660798 2.968729 6.348126 21 1 0 -3.856038 2.475070 5.114274 22 1 0 -2.196842 4.292368 5.247813 23 1 0 -0.304616 4.167890 4.000341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496790 0.000000 3 C 2.303970 1.348288 0.000000 4 C 2.272237 2.302052 1.496690 0.000000 5 O 1.409557 2.355748 2.356774 1.409350 0.000000 6 H 2.266781 1.090427 2.216348 3.377844 3.382157 7 H 3.383389 2.220255 1.094064 2.270221 3.386698 8 O 3.403638 3.503364 2.506702 1.217263 2.241533 9 O 1.216559 2.507358 3.504823 3.402692 2.240584 10 C 4.870116 4.138737 3.919379 4.553613 5.090170 11 C 4.392140 4.094635 4.145878 4.471752 4.625156 12 C 4.305277 4.361348 4.243442 4.100899 4.167764 13 C 4.718975 4.709500 4.163840 3.755039 4.175899 14 C 5.036868 4.595137 3.758247 3.685414 4.552847 15 C 5.166462 4.392323 3.749860 4.227613 5.073073 16 H 5.388574 4.480974 4.426116 5.311433 5.827104 17 H 4.587508 4.359441 4.719065 5.151862 5.082878 18 H 4.430599 4.817840 4.880356 4.543351 4.283351 19 H 4.261470 4.506660 3.918431 3.130217 3.446936 20 H 4.578890 4.106021 3.045102 2.859078 3.948850 21 H 5.882847 4.912070 4.144968 4.785076 5.801812 22 H 6.119099 5.677556 4.749884 4.597271 5.529114 23 H 5.772475 5.830417 5.274659 4.786512 5.164716 6 7 8 9 10 6 H 0.000000 7 H 2.764886 0.000000 8 O 4.563971 2.926793 0.000000 9 O 2.925703 4.569161 4.445260 0.000000 10 C 4.279939 3.834106 5.090076 5.640731 0.000000 11 C 4.328343 4.428528 5.064720 4.934486 1.449623 12 C 4.877354 4.660893 4.468256 4.837597 2.425336 13 C 5.421240 4.413367 3.726642 5.471470 2.890025 14 C 5.240247 3.624501 3.601561 6.007751 2.482157 15 C 4.745927 3.435780 4.485414 6.118784 1.342433 16 H 4.353957 4.237758 5.957683 6.098052 1.100425 17 H 4.380829 5.088951 5.888114 4.899059 2.185995 18 H 5.348522 5.465252 4.910402 4.712973 3.439219 19 H 5.377975 4.333574 2.939327 5.005046 3.751885 20 H 4.872401 2.862861 2.641842 5.660710 3.140144 21 H 5.177832 3.545051 4.972336 6.906388 2.136681 22 H 6.321252 4.487107 4.284688 7.094701 3.266316 23 H 6.526681 5.473528 4.596733 6.448527 3.590366 11 12 13 14 15 11 C 0.000000 12 C 1.342056 0.000000 13 C 2.483988 1.481191 0.000000 14 C 2.891591 2.543362 1.522045 0.000000 15 C 2.428533 2.820853 2.542927 1.481781 0.000000 16 H 2.184263 3.390341 3.987334 3.492242 2.139320 17 H 1.100369 2.139881 3.493855 3.989444 3.394501 18 H 2.134051 1.101500 2.192925 3.523993 3.922276 19 H 3.251494 2.127854 1.126165 2.163822 3.359762 20 H 3.575737 3.206318 2.168341 1.127790 2.118428 21 H 3.442564 3.920803 3.520460 2.192233 1.100794 22 H 3.768106 3.362700 2.165187 1.124241 2.129673 23 H 3.157089 2.114466 1.125813 2.170925 3.208866 16 17 18 19 20 16 H 0.000000 17 H 2.459176 0.000000 18 H 4.310057 2.499590 0.000000 19 H 4.839374 4.170473 2.478574 0.000000 20 H 4.073665 4.629139 4.098665 2.260856 0.000000 21 H 2.502704 4.315427 5.022155 4.270692 2.566158 22 H 4.184274 4.854893 4.268901 2.795675 1.802790 23 H 4.641706 4.087583 2.545155 1.805310 2.964677 21 22 23 21 H 0.000000 22 H 2.464414 0.000000 23 H 4.088898 2.269846 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387118 -0.786923 0.064139 2 6 0 -1.745818 -0.710837 -1.286166 3 6 0 -1.176847 0.505199 -1.410289 4 6 0 -1.428400 1.262600 -0.144134 5 8 0 -2.177734 0.441750 0.722451 6 1 0 -1.777007 -1.550576 -1.981074 7 1 0 -0.609512 0.942605 -2.237201 8 8 0 -1.128927 2.369239 0.265006 9 8 0 -3.013145 -1.636585 0.669267 10 6 0 2.359938 -1.125332 -0.969770 11 6 0 1.906359 -1.685128 0.288125 12 6 0 1.717723 -0.896901 1.357811 13 6 0 1.950709 0.565716 1.337855 14 6 0 2.253929 1.168196 -0.026584 15 6 0 2.547927 0.196846 -1.106269 16 1 0 2.563745 -1.830276 -1.789802 17 1 0 1.740200 -2.772173 0.327307 18 1 0 1.387718 -1.310323 2.323980 19 1 0 1.044889 1.080120 1.765787 20 1 0 1.373378 1.791706 -0.354876 21 1 0 2.916943 0.634023 -2.046722 22 1 0 3.122778 1.874719 0.072627 23 1 0 2.804895 0.784329 2.037876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1570618 0.5481872 0.4871105 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 438.5728679802 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999430 0.032434 0.002281 -0.009127 Ang= 3.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.944315637093E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9980 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 0.000101961 -0.000400283 0.000433040 2 6 -0.000284750 -0.000771724 -0.000596454 3 6 -0.002110381 0.000484400 0.001343449 4 6 0.000605115 0.000140676 -0.000059613 5 8 -0.000367267 0.000726837 0.000260268 6 1 -0.000092375 -0.000018330 0.000143756 7 1 0.002347148 -0.000779811 -0.000646329 8 8 -0.000101734 0.000151637 -0.000097196 9 8 0.000146482 -0.000155365 -0.000123772 10 6 -0.000187130 0.000387828 -0.001769502 11 6 -0.001487816 -0.000388371 0.000451542 12 6 0.000261443 -0.000739451 0.000060364 13 6 -0.000235228 0.000826117 0.000164244 14 6 0.000575016 0.000660210 -0.000102866 15 6 0.000795834 -0.000612135 0.000098859 16 1 -0.000029139 0.000260532 0.000159363 17 1 0.000131685 0.000287898 0.000223020 18 1 0.000021984 0.000128649 0.000051280 19 1 -0.000162651 0.000194160 -0.000157601 20 1 0.000228077 -0.000205864 0.000129765 21 1 -0.000087071 -0.000274304 -0.000098658 22 1 -0.000098286 -0.000004710 -0.000027045 23 1 0.000029083 0.000101401 0.000160085 ------------------------------------------------------------------- Cartesian Forces: Max 0.002347148 RMS 0.000606002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003196858 RMS 0.000454706 Search for a saddle point. Step number 97 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 96 97 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00005 0.00102 0.00148 0.00595 0.01080 Eigenvalues --- 0.01520 0.01968 0.02137 0.02836 0.03159 Eigenvalues --- 0.03780 0.03879 0.04134 0.04659 0.04699 Eigenvalues --- 0.05225 0.05647 0.06446 0.06835 0.07925 Eigenvalues --- 0.07980 0.08671 0.09223 0.10321 0.11103 Eigenvalues --- 0.12093 0.12437 0.13826 0.14395 0.15320 Eigenvalues --- 0.17000 0.17838 0.21368 0.23472 0.24027 Eigenvalues --- 0.25132 0.29294 0.31478 0.31816 0.32261 Eigenvalues --- 0.32748 0.33075 0.35771 0.36139 0.36361 Eigenvalues --- 0.36537 0.37321 0.38135 0.39473 0.41029 Eigenvalues --- 0.41665 0.43723 0.45776 0.49273 0.55820 Eigenvalues --- 0.65372 0.74566 0.77892 0.84266 1.18512 Eigenvalues --- 1.20110 1.98394 8.65533 Eigenvectors required to have negative eigenvalues: R10 D22 D23 D19 D20 1 0.73554 -0.24902 -0.24016 0.23831 0.21643 D15 A16 D16 A14 A17 1 -0.20891 0.20850 -0.19494 -0.16715 -0.15699 RFO step: Lambda0=4.411723863D-04 Lambda=-2.22801884D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.09637542 RMS(Int)= 0.00677298 Iteration 2 RMS(Cart)= 0.01332552 RMS(Int)= 0.00039318 Iteration 3 RMS(Cart)= 0.00003613 RMS(Int)= 0.00039283 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82852 0.00031 0.00000 0.00040 0.00040 2.82893 R2 2.66368 0.00063 0.00000 0.00140 0.00139 2.66507 R3 2.29896 0.00024 0.00000 0.00000 0.00000 2.29896 R4 2.54789 0.00057 0.00000 0.00079 0.00079 2.54868 R5 2.06061 0.00001 0.00000 -0.00023 -0.00023 2.06038 R6 2.82834 0.00025 0.00000 0.00124 0.00125 2.82958 R7 2.06748 -0.00230 0.00000 -0.00554 -0.00554 2.06194 R8 2.66329 -0.00046 0.00000 -0.00217 -0.00217 2.66112 R9 2.30029 0.00008 0.00000 0.00030 0.00030 2.30060 R10 7.24541 0.00082 0.00000 -0.25284 -0.25284 6.99257 R11 2.73939 -0.00115 0.00000 -0.00352 -0.00337 2.73602 R12 2.53683 -0.00024 0.00000 -0.00056 -0.00040 2.53643 R13 2.07950 -0.00020 0.00000 -0.00035 -0.00035 2.07915 R14 2.53612 0.00056 0.00000 0.00066 0.00065 2.53677 R15 2.07940 -0.00034 0.00000 -0.00068 -0.00068 2.07872 R16 2.79905 0.00068 0.00000 0.00183 0.00168 2.80073 R17 2.08153 -0.00001 0.00000 -0.00026 -0.00026 2.08128 R18 2.87625 -0.00055 0.00000 -0.00078 -0.00094 2.87531 R19 2.12814 -0.00023 0.00000 -0.00030 -0.00030 2.12784 R20 2.12748 0.00001 0.00000 0.00028 0.00028 2.12776 R21 2.80016 0.00056 0.00000 0.00198 0.00201 2.80217 R22 2.13121 0.00020 0.00000 0.00000 0.00000 2.13121 R23 2.12451 0.00003 0.00000 0.00002 0.00002 2.12453 R24 2.08020 0.00001 0.00000 0.00006 0.00006 2.08026 A1 1.88954 0.00000 0.00000 0.00047 0.00047 1.89001 A2 2.35281 -0.00004 0.00000 0.00023 0.00022 2.35303 A3 2.04084 0.00004 0.00000 -0.00069 -0.00069 2.04014 A4 1.88568 -0.00040 0.00000 -0.00110 -0.00110 1.88457 A5 2.12176 0.00032 0.00000 0.00075 0.00075 2.12251 A6 2.27571 0.00008 0.00000 0.00038 0.00038 2.27609 A7 1.88347 0.00028 0.00000 0.00039 0.00039 1.88386 A8 2.27706 0.00007 0.00000 0.00216 0.00216 2.27921 A9 2.12261 -0.00035 0.00000 -0.00261 -0.00261 2.12000 A10 1.89104 -0.00007 0.00000 0.00020 0.00019 1.89123 A11 2.35048 -0.00008 0.00000 -0.00180 -0.00180 2.34867 A12 2.04164 0.00015 0.00000 0.00156 0.00155 2.04319 A13 1.87496 0.00018 0.00000 0.00000 0.00000 1.87496 A14 1.50689 0.00320 0.00000 0.08246 0.08246 1.58935 A15 1.82637 0.00007 0.00000 0.00188 0.00243 1.82880 A16 1.09688 -0.00011 0.00000 -0.10004 -0.10005 0.99683 A17 1.81586 -0.00022 0.00000 0.09113 0.08981 1.90567 A18 2.10876 -0.00032 0.00000 0.00074 0.00009 2.10885 A19 2.04564 0.00036 0.00000 -0.00366 -0.00479 2.04085 A20 2.12850 -0.00004 0.00000 0.00299 0.00477 2.13327 A21 2.10459 0.00010 0.00000 0.00043 0.00070 2.10530 A22 2.04838 0.00014 0.00000 0.00260 0.00245 2.05084 A23 2.13012 -0.00025 0.00000 -0.00294 -0.00309 2.12703 A24 2.14971 0.00021 0.00000 -0.00080 -0.00084 2.14887 A25 2.11858 0.00003 0.00000 0.00188 0.00187 2.12044 A26 2.01480 -0.00025 0.00000 -0.00122 -0.00124 2.01357 A27 2.02004 -0.00046 0.00000 -0.00081 -0.00100 2.01904 A28 1.89590 0.00019 0.00000 0.00285 0.00292 1.89882 A29 1.87834 0.00028 0.00000 -0.00115 -0.00110 1.87723 A30 1.89660 0.00000 0.00000 0.00116 0.00121 1.89781 A31 1.90645 0.00015 0.00000 -0.00154 -0.00148 1.90497 A32 1.86012 -0.00014 0.00000 -0.00051 -0.00053 1.85959 A33 2.01888 -0.00013 0.00000 -0.00093 -0.00090 2.01797 A34 1.90101 -0.00011 0.00000 -0.00125 -0.00129 1.89972 A35 1.90034 0.00010 0.00000 0.00059 0.00061 1.90095 A36 1.88097 0.00014 0.00000 0.00214 0.00213 1.88310 A37 1.89962 -0.00005 0.00000 -0.00025 -0.00026 1.89936 A38 1.85631 0.00007 0.00000 -0.00024 -0.00024 1.85607 A39 2.14571 0.00057 0.00000 0.00044 0.00077 2.14648 A40 2.12347 -0.00059 0.00000 -0.00229 -0.00245 2.12102 A41 2.01382 0.00002 0.00000 0.00177 0.00160 2.01543 D1 0.00757 -0.00023 0.00000 0.00187 0.00187 0.00944 D2 3.14044 0.00002 0.00000 0.00550 0.00550 -3.13725 D3 -3.13627 -0.00009 0.00000 0.00766 0.00767 -3.12860 D4 -0.00340 0.00016 0.00000 0.01130 0.01130 0.00789 D5 -0.01229 0.00017 0.00000 -0.00309 -0.00309 -0.01538 D6 3.13109 0.00005 0.00000 -0.00770 -0.00770 3.12339 D7 0.00011 0.00019 0.00000 0.00007 0.00007 0.00018 D8 3.13163 0.00033 0.00000 -0.00627 -0.00628 3.12534 D9 -3.13172 -0.00009 0.00000 -0.00399 -0.00399 -3.13571 D10 -0.00020 0.00005 0.00000 -0.01034 -0.01034 -0.01055 D11 -0.00776 -0.00010 0.00000 -0.00200 -0.00200 -0.00976 D12 3.12472 -0.00009 0.00000 -0.00837 -0.00836 3.11636 D13 -3.14035 -0.00022 0.00000 0.00364 0.00363 -3.13673 D14 -0.00787 -0.00022 0.00000 -0.00274 -0.00274 -0.01061 D15 -1.37380 -0.00093 0.00000 0.09278 0.09278 -1.28102 D16 1.75653 -0.00077 0.00000 0.08571 0.08571 1.84225 D17 0.01236 -0.00005 0.00000 0.00313 0.00313 0.01549 D18 -3.12196 -0.00005 0.00000 0.00823 0.00824 -3.11372 D19 -0.13812 -0.00035 0.00000 -0.10452 -0.10472 -0.24284 D20 -2.18823 0.00005 0.00000 -0.10173 -0.10399 -2.29222 D21 2.01798 -0.00001 0.00000 -0.06412 -0.06166 1.95632 D22 -1.21417 -0.00015 0.00000 0.12194 0.12165 -1.09252 D23 1.94170 -0.00005 0.00000 0.11478 0.11452 2.05623 D24 -0.04768 -0.00024 0.00000 0.00644 0.00643 -0.04125 D25 3.10820 -0.00014 0.00000 -0.00072 -0.00070 3.10750 D26 3.06887 -0.00011 0.00000 0.00957 0.00962 3.07849 D27 -0.05844 -0.00001 0.00000 0.00241 0.00250 -0.05594 D28 1.54642 0.00049 0.00000 -0.04840 -0.04876 1.49766 D29 -1.57421 0.00035 0.00000 -0.04380 -0.04413 -1.61834 D30 -0.04919 0.00031 0.00000 0.00802 0.00809 -0.04110 D31 3.11336 0.00017 0.00000 0.01262 0.01273 3.12609 D32 3.11866 0.00016 0.00000 0.00484 0.00487 3.12352 D33 -0.00198 0.00002 0.00000 0.00944 0.00950 0.00752 D34 0.00063 -0.00006 0.00000 -0.02310 -0.02313 -0.02250 D35 -3.12564 0.00012 0.00000 -0.01090 -0.01088 -3.13652 D36 3.12725 -0.00016 0.00000 -0.01555 -0.01564 3.11161 D37 0.00099 0.00001 0.00000 -0.00335 -0.00339 -0.00240 D38 0.13000 0.00028 0.00000 0.02410 0.02413 0.15413 D39 2.26825 0.00011 0.00000 0.02730 0.02731 2.29556 D40 -2.00744 0.00018 0.00000 0.02756 0.02760 -1.97984 D41 -3.02608 0.00012 0.00000 0.01259 0.01259 -3.01349 D42 -0.88783 -0.00006 0.00000 0.01580 0.01577 -0.87206 D43 1.11966 0.00002 0.00000 0.01605 0.01606 1.13572 D44 -0.20753 -0.00013 0.00000 -0.00917 -0.00914 -0.21668 D45 1.91335 -0.00013 0.00000 -0.00798 -0.00798 1.90537 D46 -2.35243 -0.00005 0.00000 -0.00863 -0.00864 -2.36107 D47 -2.34541 -0.00006 0.00000 -0.01327 -0.01323 -2.35863 D48 -0.22452 -0.00005 0.00000 -0.01208 -0.01207 -0.23659 D49 1.79288 0.00002 0.00000 -0.01273 -0.01272 1.78016 D50 1.91494 0.00002 0.00000 -0.01246 -0.01245 1.90249 D51 -2.24736 0.00003 0.00000 -0.01127 -0.01129 -2.25865 D52 -0.22996 0.00011 0.00000 -0.01192 -0.01195 -0.24191 D53 0.17760 -0.00003 0.00000 -0.00574 -0.00578 0.17182 D54 -2.98374 0.00009 0.00000 -0.01011 -0.01020 -2.99394 D55 -1.95400 0.00009 0.00000 -0.00512 -0.00512 -1.95912 D56 1.16785 0.00022 0.00000 -0.00950 -0.00954 1.15831 D57 2.32288 -0.00003 0.00000 -0.00583 -0.00583 2.31705 D58 -0.83846 0.00009 0.00000 -0.01021 -0.01024 -0.84870 Item Value Threshold Converged? Maximum Force 0.003197 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.424046 0.001800 NO RMS Displacement 0.095567 0.001200 NO Predicted change in Energy= 1.031027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727260 -0.955473 6.570786 2 6 0 -0.769514 -0.931094 6.580291 3 6 0 -1.163404 0.223499 7.155417 4 6 0 0.064380 0.989737 7.539450 5 8 0 1.193058 0.229721 7.176825 6 1 0 -1.357064 -1.750457 6.165322 7 1 0 -2.163085 0.621291 7.336987 8 8 0 0.268669 2.073234 8.055613 9 8 0 1.569638 -1.736486 6.170241 10 6 0 -2.588516 1.381916 3.740776 11 6 0 -1.257910 1.273780 3.180387 12 6 0 -0.275918 2.093745 3.587064 13 6 0 -0.478387 3.163057 4.593118 14 6 0 -1.823448 3.153194 5.304330 15 6 0 -2.856416 2.270617 4.710312 16 1 0 -3.361476 0.721329 3.320432 17 1 0 -1.091373 0.504714 2.411737 18 1 0 0.740064 2.027193 3.167119 19 1 0 0.339112 3.094948 5.364447 20 1 0 -1.667451 2.832663 6.374300 21 1 0 -3.867118 2.372534 5.134474 22 1 0 -2.222647 4.203451 5.343669 23 1 0 -0.344368 4.151184 4.070210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497003 0.000000 3 C 2.303558 1.348704 0.000000 4 C 2.271907 2.303249 1.497350 0.000000 5 O 1.410295 2.356911 2.356567 1.408203 0.000000 6 H 2.267335 1.090307 2.216820 3.378964 3.383395 7 H 3.380436 2.219128 1.091132 2.266791 3.382702 8 O 3.404127 3.504338 2.506533 1.217425 2.241719 9 O 1.216560 2.507674 3.504515 3.401886 2.240757 10 C 4.946384 4.089209 3.877195 4.649902 5.237775 11 C 4.517220 4.081586 4.112528 4.564051 4.803001 12 C 4.382545 4.284005 4.125360 4.117766 4.303355 13 C 4.725150 4.560228 3.959245 3.701187 4.251321 14 C 4.999116 4.406842 3.527789 3.638709 4.599156 15 C 5.168341 4.254754 3.610473 4.263300 5.162091 16 H 5.485821 4.480563 4.448197 5.441383 5.988090 17 H 4.768360 4.420631 4.752553 5.278679 5.291532 18 H 4.525639 4.762356 4.773157 4.544243 4.417449 19 H 4.244033 4.349292 3.702748 3.039413 3.496207 20 H 4.485891 3.874866 2.769827 2.784454 3.949919 21 H 5.852087 4.753892 4.001578 4.811726 5.862441 22 H 6.068135 5.477625 4.499382 4.514410 5.551399 23 H 5.786122 5.684259 5.061228 4.711416 5.233795 6 7 8 9 10 6 H 0.000000 7 H 2.765440 0.000000 8 O 4.564736 2.921983 0.000000 9 O 2.926739 4.566577 4.445347 0.000000 10 C 4.148091 3.700308 5.221039 5.737332 0.000000 11 C 4.250374 4.303767 5.170822 5.098623 1.447841 12 C 4.753335 4.448758 4.501658 4.974892 2.424550 13 C 5.233213 4.102145 3.706033 5.539606 2.889913 14 C 5.000461 3.264595 3.621164 6.014300 2.483437 15 C 4.531462 3.178114 4.582156 6.146399 1.342222 16 H 4.268582 4.192716 6.117805 6.203076 1.100241 17 H 4.387002 5.041849 6.013593 5.121553 2.185696 18 H 5.259070 5.271872 4.911385 4.885920 3.438738 19 H 5.195802 4.033718 2.879451 5.050371 3.760558 20 H 4.598369 2.462231 2.674342 5.603347 3.144595 21 H 4.935795 3.289626 5.072215 6.893124 2.135074 22 H 6.072344 4.099845 4.254306 7.095597 3.265607 23 H 6.343849 5.141955 4.536202 6.537446 3.579606 11 12 13 14 15 11 C 0.000000 12 C 1.342401 0.000000 13 C 2.484519 1.482082 0.000000 14 C 2.891914 2.542889 1.521548 0.000000 15 C 2.426845 2.819919 2.542677 1.482843 0.000000 16 H 2.179405 3.387520 3.986724 3.495046 2.141762 17 H 1.100009 2.138079 3.492987 3.989671 3.393705 18 H 2.135348 1.101364 2.192780 3.522377 3.921144 19 H 3.261480 2.130671 1.126007 2.164180 3.364345 20 H 3.577558 3.201726 2.166943 1.127790 2.120941 21 H 3.440012 3.920321 3.521575 2.194280 1.100826 22 H 3.767423 3.365453 2.165222 1.124254 2.130412 23 H 3.147348 2.114514 1.125961 2.169496 3.202601 16 17 18 19 20 16 H 0.000000 17 H 2.454794 0.000000 18 H 4.307136 2.498541 0.000000 19 H 4.848341 4.180203 2.475704 0.000000 20 H 4.080877 4.631751 4.090344 2.261613 0.000000 21 H 2.504576 4.313561 5.021541 4.274007 2.566597 22 H 4.185164 4.853520 4.272133 2.791383 1.802638 23 H 4.629148 4.074960 2.550079 1.804945 2.966121 21 22 23 21 H 0.000000 22 H 2.469880 0.000000 23 H 4.087300 2.269881 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.398944 -0.830355 0.030835 2 6 0 -1.600818 -0.801311 -1.235328 3 6 0 -1.049748 0.424130 -1.352030 4 6 0 -1.470736 1.234014 -0.165054 5 8 0 -2.301564 0.435676 0.644525 6 1 0 -1.530538 -1.672837 -1.886691 7 1 0 -0.394288 0.837559 -2.120156 8 8 0 -1.242030 2.365447 0.221826 9 8 0 -3.068468 -1.669355 0.603402 10 6 0 2.455462 -1.158343 -0.860166 11 6 0 2.027363 -1.634754 0.438297 12 6 0 1.754450 -0.769983 1.428109 13 6 0 1.893487 0.698306 1.281944 14 6 0 2.167610 1.197501 -0.129002 15 6 0 2.543032 0.156380 -1.115891 16 1 0 2.721711 -1.920482 -1.607686 17 1 0 1.943543 -2.722637 0.577953 18 1 0 1.432361 -1.116793 2.422585 19 1 0 0.956126 1.191305 1.664302 20 1 0 1.247869 1.724443 -0.514124 21 1 0 2.880940 0.531217 -2.094223 22 1 0 2.982463 1.971092 -0.090037 23 1 0 2.729356 1.029482 1.959760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1740637 0.5438638 0.4792841 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 438.7126385936 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999585 0.023996 0.009650 -0.012717 Ang= 3.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.942601469837E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9980 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 0.000074001 -0.000307748 0.000135311 2 6 0.000071147 -0.000227494 0.000261878 3 6 0.000066303 -0.000292636 0.000849512 4 6 0.000073039 0.000379172 -0.000280851 5 8 -0.000002869 0.000187278 -0.000056953 6 1 -0.000110453 0.000048910 -0.000057610 7 1 0.000164408 -0.000495815 -0.000108134 8 8 -0.000055616 -0.000162262 0.000029407 9 8 0.000046520 -0.000136136 0.000133688 10 6 -0.000907962 0.000556618 -0.001924437 11 6 0.000937085 -0.000282566 0.000433522 12 6 -0.000102170 0.000388551 -0.000065491 13 6 -0.000079752 0.000362848 -0.000305173 14 6 -0.000165945 0.000314763 -0.000519945 15 6 0.000756303 -0.000485233 0.000915883 16 1 -0.000610877 0.000305768 0.000518302 17 1 0.000017630 -0.000143617 0.000120136 18 1 -0.000007962 0.000000157 -0.000033674 19 1 -0.000187134 0.000122549 -0.000080884 20 1 0.000025202 -0.000303623 0.000183542 21 1 -0.000052707 0.000160488 -0.000176487 22 1 -0.000094564 -0.000030871 -0.000051399 23 1 0.000146374 0.000040897 0.000079857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001924437 RMS 0.000402412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003808679 RMS 0.000443668 Search for a saddle point. Step number 98 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 97 98 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00060 0.00103 0.00140 0.00636 0.01081 Eigenvalues --- 0.01529 0.01966 0.02142 0.02836 0.03159 Eigenvalues --- 0.03782 0.03888 0.04137 0.04659 0.04700 Eigenvalues --- 0.05243 0.05648 0.06449 0.06831 0.07886 Eigenvalues --- 0.07980 0.08672 0.09200 0.10319 0.11105 Eigenvalues --- 0.12084 0.12440 0.13812 0.14376 0.15312 Eigenvalues --- 0.16960 0.17834 0.21298 0.23421 0.23826 Eigenvalues --- 0.25112 0.29292 0.31478 0.31799 0.32253 Eigenvalues --- 0.32743 0.33070 0.35769 0.36129 0.36358 Eigenvalues --- 0.36519 0.37310 0.38098 0.39442 0.40988 Eigenvalues --- 0.41659 0.43721 0.45774 0.49266 0.55819 Eigenvalues --- 0.65238 0.74542 0.77876 0.84208 1.18510 Eigenvalues --- 1.20110 1.97648 8.63476 Eigenvectors required to have negative eigenvalues: R10 D20 D19 D15 D23 1 0.75334 0.23284 0.23138 -0.21012 -0.20327 D16 A14 D22 A16 A17 1 -0.19570 -0.19501 -0.19174 0.15631 -0.15293 RFO step: Lambda0=1.141408612D-03 Lambda=-1.67963581D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.259 Iteration 1 RMS(Cart)= 0.07914320 RMS(Int)= 0.00777733 Iteration 2 RMS(Cart)= 0.01579698 RMS(Int)= 0.00022056 Iteration 3 RMS(Cart)= 0.00002759 RMS(Int)= 0.00022014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82893 0.00010 0.00000 -0.00074 -0.00074 2.82819 R2 2.66507 0.00021 0.00000 -0.00124 -0.00124 2.66383 R3 2.29896 0.00008 0.00000 -0.00002 -0.00002 2.29895 R4 2.54868 0.00013 0.00000 -0.00046 -0.00046 2.54822 R5 2.06038 0.00004 0.00000 0.00026 0.00026 2.06064 R6 2.82958 0.00003 0.00000 -0.00106 -0.00106 2.82852 R7 2.06194 0.00017 0.00000 0.00655 0.00655 2.06849 R8 2.66112 0.00007 0.00000 0.00201 0.00201 2.66313 R9 2.30060 -0.00014 0.00000 -0.00040 -0.00040 2.30020 R10 6.99257 0.00113 0.00000 -0.27177 -0.27177 6.72079 R11 2.73602 0.00070 0.00000 0.00438 0.00449 2.74051 R12 2.53643 0.00004 0.00000 0.00089 0.00100 2.53744 R13 2.07915 0.00005 0.00000 0.00065 0.00065 2.07980 R14 2.53677 0.00027 0.00000 -0.00059 -0.00059 2.53618 R15 2.07872 0.00002 0.00000 0.00076 0.00076 2.07947 R16 2.80073 0.00007 0.00000 -0.00205 -0.00215 2.79858 R17 2.08128 0.00001 0.00000 0.00003 0.00003 2.08130 R18 2.87531 -0.00009 0.00000 0.00055 0.00043 2.87574 R19 2.12784 -0.00020 0.00000 0.00072 0.00072 2.12857 R20 2.12776 0.00002 0.00000 -0.00004 -0.00004 2.12772 R21 2.80217 -0.00035 0.00000 -0.00087 -0.00086 2.80131 R22 2.13121 0.00026 0.00000 0.00077 0.00077 2.13199 R23 2.12453 0.00000 0.00000 -0.00066 -0.00066 2.12387 R24 2.08026 0.00000 0.00000 -0.00037 -0.00037 2.07989 A1 1.89001 -0.00012 0.00000 -0.00020 -0.00020 1.88981 A2 2.35303 0.00005 0.00000 0.00010 0.00010 2.35313 A3 2.04014 0.00007 0.00000 0.00011 0.00011 2.04025 A4 1.88457 0.00005 0.00000 0.00099 0.00099 1.88556 A5 2.12251 0.00008 0.00000 -0.00127 -0.00128 2.12123 A6 2.27609 -0.00013 0.00000 0.00025 0.00024 2.27632 A7 1.88386 0.00001 0.00000 -0.00050 -0.00050 1.88336 A8 2.27921 -0.00008 0.00000 -0.00261 -0.00262 2.27659 A9 2.12000 0.00007 0.00000 0.00304 0.00303 2.12303 A10 1.89123 -0.00003 0.00000 -0.00007 -0.00007 1.89116 A11 2.34867 -0.00002 0.00000 0.00091 0.00091 2.34958 A12 2.04319 0.00005 0.00000 -0.00086 -0.00086 2.04233 A13 1.87496 0.00008 0.00000 -0.00021 -0.00021 1.87475 A14 1.58935 0.00381 0.00000 0.08497 0.08497 1.67431 A15 1.82880 -0.00010 0.00000 -0.01424 -0.01375 1.81504 A16 0.99683 0.00048 0.00000 -0.05572 -0.05577 0.94106 A17 1.90567 -0.00077 0.00000 0.06962 0.06881 1.97448 A18 2.10885 -0.00040 0.00000 -0.00235 -0.00287 2.10598 A19 2.04085 0.00096 0.00000 0.00383 0.00333 2.04418 A20 2.13327 -0.00056 0.00000 -0.00164 -0.00066 2.13261 A21 2.10530 -0.00010 0.00000 0.00105 0.00127 2.10657 A22 2.05084 0.00001 0.00000 -0.00326 -0.00337 2.04746 A23 2.12703 0.00008 0.00000 0.00216 0.00205 2.12908 A24 2.14887 0.00014 0.00000 0.00029 0.00029 2.14916 A25 2.12044 -0.00009 0.00000 -0.00128 -0.00129 2.11915 A26 2.01357 -0.00005 0.00000 0.00117 0.00115 2.01472 A27 2.01904 -0.00016 0.00000 0.00006 -0.00007 2.01897 A28 1.89882 0.00009 0.00000 0.00058 0.00063 1.89944 A29 1.87723 0.00010 0.00000 -0.00060 -0.00057 1.87666 A30 1.89781 -0.00007 0.00000 -0.00085 -0.00082 1.89700 A31 1.90497 0.00014 0.00000 0.00000 0.00004 1.90501 A32 1.85959 -0.00009 0.00000 0.00091 0.00090 1.86049 A33 2.01797 0.00015 0.00000 0.00061 0.00061 2.01858 A34 1.89972 0.00003 0.00000 -0.00110 -0.00113 1.89860 A35 1.90095 -0.00003 0.00000 0.00042 0.00043 1.90138 A36 1.88310 -0.00011 0.00000 -0.00500 -0.00501 1.87809 A37 1.89936 -0.00013 0.00000 0.00361 0.00362 1.90298 A38 1.85607 0.00009 0.00000 0.00152 0.00152 1.85759 A39 2.14648 0.00035 0.00000 -0.00046 -0.00024 2.14624 A40 2.12102 -0.00019 0.00000 0.00196 0.00185 2.12287 A41 2.01543 -0.00015 0.00000 -0.00143 -0.00154 2.01388 D1 0.00944 -0.00019 0.00000 0.00056 0.00056 0.01001 D2 -3.13725 0.00001 0.00000 -0.00558 -0.00557 3.14036 D3 -3.12860 -0.00019 0.00000 -0.00202 -0.00202 -3.13062 D4 0.00789 0.00000 0.00000 -0.00816 -0.00815 -0.00026 D5 -0.01538 0.00013 0.00000 0.00017 0.00016 -0.01521 D6 3.12339 0.00014 0.00000 0.00222 0.00222 3.12561 D7 0.00018 0.00016 0.00000 -0.00100 -0.00100 -0.00082 D8 3.12534 0.00040 0.00000 -0.00639 -0.00638 3.11896 D9 -3.13571 -0.00006 0.00000 0.00588 0.00588 -3.12983 D10 -0.01055 0.00018 0.00000 0.00049 0.00050 -0.01005 D11 -0.00976 -0.00008 0.00000 0.00113 0.00113 -0.00863 D12 3.11636 0.00011 0.00000 -0.00060 -0.00060 3.11575 D13 -3.13673 -0.00029 0.00000 0.00599 0.00600 -3.13073 D14 -0.01061 -0.00010 0.00000 0.00426 0.00427 -0.00634 D15 -1.28102 -0.00099 0.00000 0.08232 0.08232 -1.19870 D16 1.84225 -0.00072 0.00000 0.07627 0.07627 1.91852 D17 0.01549 -0.00004 0.00000 -0.00075 -0.00075 0.01474 D18 -3.11372 -0.00019 0.00000 0.00061 0.00061 -3.11311 D19 -0.24284 -0.00075 0.00000 -0.08519 -0.08499 -0.32783 D20 -2.29222 -0.00031 0.00000 -0.09293 -0.09427 -2.38649 D21 1.95632 -0.00011 0.00000 -0.04911 -0.04796 1.90836 D22 -1.09252 -0.00078 0.00000 0.07114 0.07094 -1.02159 D23 2.05623 -0.00056 0.00000 0.07711 0.07693 2.13316 D24 -0.04125 -0.00025 0.00000 -0.00134 -0.00133 -0.04258 D25 3.10750 -0.00003 0.00000 0.00463 0.00467 3.11217 D26 3.07849 -0.00030 0.00000 -0.00951 -0.00950 3.06899 D27 -0.05594 -0.00008 0.00000 -0.00354 -0.00351 -0.05945 D28 1.49766 0.00069 0.00000 -0.06782 -0.06808 1.42958 D29 -1.61834 0.00036 0.00000 -0.07117 -0.07140 -1.68974 D30 -0.04110 0.00026 0.00000 -0.01586 -0.01582 -0.05692 D31 3.12609 -0.00007 0.00000 -0.01921 -0.01915 3.10694 D32 3.12352 0.00029 0.00000 -0.00731 -0.00727 3.11625 D33 0.00752 -0.00004 0.00000 -0.01067 -0.01060 -0.00307 D34 -0.02250 0.00004 0.00000 0.01610 0.01607 -0.00644 D35 -3.13652 0.00010 0.00000 0.00813 0.00813 -3.12838 D36 3.11161 -0.00019 0.00000 0.00984 0.00977 3.12138 D37 -0.00240 -0.00013 0.00000 0.00187 0.00183 -0.00057 D38 0.15413 0.00013 0.00000 -0.01322 -0.01319 0.14094 D39 2.29556 -0.00001 0.00000 -0.01384 -0.01383 2.28173 D40 -1.97984 -0.00002 0.00000 -0.01279 -0.01276 -1.99260 D41 -3.01349 0.00007 0.00000 -0.00572 -0.00573 -3.01922 D42 -0.87206 -0.00007 0.00000 -0.00635 -0.00637 -0.87843 D43 1.13572 -0.00008 0.00000 -0.00530 -0.00530 1.13042 D44 -0.21668 -0.00013 0.00000 -0.00320 -0.00317 -0.21985 D45 1.90537 -0.00014 0.00000 -0.01017 -0.01016 1.89521 D46 -2.36107 -0.00003 0.00000 -0.00874 -0.00874 -2.36981 D47 -2.35863 -0.00007 0.00000 -0.00333 -0.00330 -2.36193 D48 -0.23659 -0.00009 0.00000 -0.01030 -0.01029 -0.24688 D49 1.78016 0.00003 0.00000 -0.00887 -0.00887 1.77129 D50 1.90249 0.00000 0.00000 -0.00395 -0.00394 1.89855 D51 -2.25865 -0.00002 0.00000 -0.01092 -0.01093 -2.26959 D52 -0.24191 0.00010 0.00000 -0.00949 -0.00951 -0.25141 D53 0.17182 -0.00004 0.00000 0.01740 0.01739 0.18920 D54 -2.99394 0.00028 0.00000 0.02062 0.02056 -2.97337 D55 -1.95912 -0.00010 0.00000 0.02226 0.02227 -1.93685 D56 1.15831 0.00022 0.00000 0.02548 0.02545 1.18376 D57 2.31705 -0.00008 0.00000 0.02125 0.02127 2.33832 D58 -0.84870 0.00023 0.00000 0.02447 0.02445 -0.82425 Item Value Threshold Converged? Maximum Force 0.003809 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.323416 0.001800 NO RMS Displacement 0.077649 0.001200 NO Predicted change in Energy= 3.015034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725082 -0.982031 6.638718 2 6 0 -0.763701 -0.858973 6.547989 3 6 0 -1.118059 0.326479 7.084160 4 6 0 0.129043 1.015105 7.543400 5 8 0 1.227262 0.177439 7.263639 6 1 0 -1.374302 -1.641873 6.097097 7 1 0 -2.103003 0.792436 7.188635 8 8 0 0.371072 2.089543 8.061684 9 8 0 1.538037 -1.823055 6.304388 10 6 0 -2.606358 1.370440 3.715715 11 6 0 -1.273932 1.286184 3.149435 12 6 0 -0.296702 2.102946 3.572668 13 6 0 -0.498194 3.132781 4.617673 14 6 0 -1.840952 3.092808 5.332664 15 6 0 -2.875289 2.233915 4.708224 16 1 0 -3.379874 0.721881 3.277158 17 1 0 -1.107923 0.539777 2.358097 18 1 0 0.716095 2.057576 3.142303 19 1 0 0.321803 3.038296 5.384114 20 1 0 -1.680571 2.722648 6.386275 21 1 0 -3.887906 2.333961 5.127735 22 1 0 -2.238676 4.140289 5.420771 23 1 0 -0.368866 4.139722 4.130764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496613 0.000000 3 C 2.303863 1.348460 0.000000 4 C 2.272062 2.302173 1.496787 0.000000 5 O 1.409639 2.355894 2.356896 1.409268 0.000000 6 H 2.266309 1.090444 2.216836 3.378072 3.382137 7 H 3.383667 2.220655 1.094598 2.271006 3.387405 8 O 3.403634 3.503245 2.506284 1.217215 2.241892 9 O 1.216550 2.507348 3.504767 3.402289 2.240250 10 C 5.017625 4.048141 3.827703 4.718035 5.357953 11 C 4.616920 4.051198 4.053071 4.620471 4.940846 12 C 4.467862 4.224167 4.020079 4.139006 4.433205 13 C 4.744755 4.441926 3.787231 3.665768 4.325781 14 C 4.989450 4.272476 3.353041 3.617331 4.652093 15 C 5.199210 4.172468 3.517277 4.306940 5.252634 16 H 5.572617 4.476806 4.445830 5.531663 6.116710 17 H 4.898931 4.430596 4.730884 5.351952 5.445064 18 H 4.632949 4.721732 4.679643 4.560815 4.558686 19 H 4.230803 4.209706 3.509603 2.965295 3.540759 20 H 4.424426 3.700650 2.558337 2.743965 3.962745 21 H 5.878650 4.687495 3.940766 4.869363 5.947909 22 H 6.041971 5.332803 4.309036 4.458522 5.577909 23 H 5.806799 5.566491 4.881051 4.653733 5.297379 6 7 8 9 10 6 H 0.000000 7 H 2.765560 0.000000 8 O 4.563923 2.926730 0.000000 9 O 2.925323 4.569448 4.445033 0.000000 10 C 4.032738 3.556491 5.316921 5.837435 0.000000 11 C 4.155996 4.152864 5.242291 5.246739 1.450218 12 C 4.643020 4.249162 4.538432 5.122699 2.427250 13 C 5.074798 3.829161 3.702051 5.617077 2.892012 14 C 4.818643 2.967324 3.653374 6.043800 2.483329 15 C 4.382198 2.970981 4.669625 6.203563 1.342753 16 H 4.190669 4.115219 6.231515 6.310837 1.100585 17 H 4.337127 4.938433 6.092627 5.306344 2.185963 18 H 5.175567 5.091238 4.931570 5.072836 3.440880 19 H 5.028826 3.765616 2.841117 5.094984 3.760243 20 H 4.384800 2.132593 2.723428 5.570418 3.133279 21 H 4.802617 3.132011 5.177518 6.935860 2.136478 22 H 5.885402 3.788386 4.241553 7.113776 3.273296 23 H 6.189040 4.854084 4.494761 6.626887 3.584350 11 12 13 14 15 11 C 0.000000 12 C 1.342090 0.000000 13 C 2.483427 1.480943 0.000000 14 C 2.889963 2.542070 1.521778 0.000000 15 C 2.427418 2.820594 2.542979 1.482389 0.000000 16 H 2.183974 3.391256 3.989172 3.494950 2.142148 17 H 1.100409 2.139337 3.493011 3.987900 3.393638 18 H 2.134316 1.101377 2.192552 3.522482 3.921893 19 H 3.257307 2.130437 1.126389 2.164053 3.365301 20 H 3.564535 3.196170 2.166605 1.128200 2.117089 21 H 3.441564 3.920248 3.519719 2.192685 1.100632 22 H 3.773011 3.367122 2.165483 1.123906 2.132431 23 H 3.150370 2.113087 1.125939 2.169708 3.201206 16 17 18 19 20 16 H 0.000000 17 H 2.457559 0.000000 18 H 4.310363 2.499147 0.000000 19 H 4.848448 4.176541 2.478507 0.000000 20 H 4.069067 4.617257 4.087748 2.261296 0.000000 21 H 2.506298 4.314892 5.021470 4.275917 2.570472 22 H 4.193199 4.860274 4.273147 2.787792 1.803714 23 H 4.634269 4.080216 2.547456 1.805838 2.969175 21 22 23 21 H 0.000000 22 H 2.463462 0.000000 23 H 4.079015 2.271632 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.421263 -0.856535 0.009366 2 6 0 -1.495456 -0.867136 -1.166482 3 6 0 -0.947409 0.359928 -1.277397 4 6 0 -1.499331 1.211671 -0.177266 5 8 0 -2.402317 0.434351 0.575348 6 1 0 -1.344809 -1.765623 -1.765729 7 1 0 -0.213034 0.747722 -1.990456 8 8 0 -1.324640 2.360867 0.183904 9 8 0 -3.139650 -1.680830 0.542706 10 6 0 2.522592 -1.178872 -0.784963 11 6 0 2.106241 -1.586497 0.543053 12 6 0 1.795458 -0.671702 1.474594 13 6 0 1.859145 0.787400 1.229322 14 6 0 2.117827 1.203196 -0.211513 15 6 0 2.558283 0.120181 -1.122861 16 1 0 2.830924 -1.974254 -1.480365 17 1 0 2.070185 -2.666353 0.751645 18 1 0 1.489758 -0.967705 2.490449 19 1 0 0.894197 1.256221 1.572595 20 1 0 1.170909 1.644031 -0.637946 21 1 0 2.902225 0.449253 -2.115235 22 1 0 2.884091 2.025323 -0.222005 23 1 0 2.671890 1.206472 1.886256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1966471 0.5368367 0.4705189 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 438.7397610990 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 0.018546 0.006752 -0.007944 Ang= 2.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.936033537429E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9980 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 0.000021797 -0.000584598 0.000482409 2 6 -0.000189116 -0.000731353 -0.000533465 3 6 -0.001616138 -0.000410994 0.001422885 4 6 0.000800737 0.000034783 -0.000351019 5 8 -0.000315207 0.000986372 0.000210470 6 1 -0.000190694 0.000040304 0.000162651 7 1 0.001802753 -0.002048694 0.000194289 8 8 -0.000067970 0.000095015 0.000205256 9 8 0.000158672 -0.000255954 -0.000043933 10 6 0.000612686 0.001583061 -0.002059315 11 6 -0.001475505 -0.000886847 0.000492885 12 6 0.000089400 -0.000886856 0.000009044 13 6 -0.000361943 0.001329067 -0.000066450 14 6 0.000294636 0.000514642 -0.000712530 15 6 0.000577129 -0.000909692 0.000005113 16 1 -0.000100873 0.000410470 0.000500601 17 1 0.000148119 0.000151821 0.000266115 18 1 0.000039870 0.000120397 -0.000055496 19 1 -0.000275396 0.000216348 -0.000209112 20 1 0.000199107 0.001344621 -0.000064026 21 1 -0.000170381 -0.000281521 0.000003403 22 1 -0.000169403 -0.000000259 -0.000089838 23 1 0.000187720 0.000169865 0.000230065 ------------------------------------------------------------------- Cartesian Forces: Max 0.002059315 RMS 0.000698913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005153990 RMS 0.000933910 Search for a saddle point. Step number 99 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 98 99 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00043 0.00109 0.00602 0.00849 0.01084 Eigenvalues --- 0.01528 0.01966 0.02143 0.02841 0.03174 Eigenvalues --- 0.03791 0.03890 0.04137 0.04661 0.04704 Eigenvalues --- 0.05261 0.05652 0.06452 0.06830 0.07866 Eigenvalues --- 0.07980 0.08670 0.09190 0.10318 0.11108 Eigenvalues --- 0.12090 0.12439 0.13799 0.14366 0.15308 Eigenvalues --- 0.16945 0.17832 0.21271 0.23379 0.23670 Eigenvalues --- 0.25108 0.29293 0.31479 0.31785 0.32250 Eigenvalues --- 0.32743 0.33064 0.35768 0.36123 0.36357 Eigenvalues --- 0.36508 0.37305 0.38066 0.39420 0.40950 Eigenvalues --- 0.41646 0.43724 0.45772 0.49270 0.55824 Eigenvalues --- 0.65234 0.74548 0.77869 0.84171 1.18508 Eigenvalues --- 1.20111 1.96985 8.61905 Eigenvectors required to have negative eigenvalues: R10 D19 D20 A16 D22 1 0.81830 -0.19355 -0.16592 -0.15698 0.13170 D40 D39 D21 D43 D42 1 0.12926 0.12791 -0.12758 0.11336 0.11201 RFO step: Lambda0=2.951590643D-04 Lambda=-1.36475620D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.13786174 RMS(Int)= 0.00686187 Iteration 2 RMS(Cart)= 0.01273569 RMS(Int)= 0.00056380 Iteration 3 RMS(Cart)= 0.00004285 RMS(Int)= 0.00056340 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82819 0.00038 0.00000 -0.00010 -0.00010 2.82809 R2 2.66383 0.00075 0.00000 0.00015 0.00014 2.66398 R3 2.29895 0.00030 0.00000 0.00017 0.00017 2.29912 R4 2.54822 0.00058 0.00000 0.00063 0.00063 2.54885 R5 2.06064 0.00001 0.00000 -0.00005 -0.00005 2.06059 R6 2.82852 0.00036 0.00000 -0.00004 -0.00004 2.82848 R7 2.06849 -0.00105 0.00000 -0.00118 -0.00118 2.06731 R8 2.66313 -0.00051 0.00000 -0.00015 -0.00015 2.66298 R9 2.30020 0.00016 0.00000 -0.00001 -0.00001 2.30019 R10 6.72079 0.00223 0.00000 -0.24364 -0.24364 6.47716 R11 2.74051 -0.00133 0.00000 -0.00022 -0.00034 2.74018 R12 2.53744 -0.00008 0.00000 0.00082 0.00073 2.53817 R13 2.07980 -0.00037 0.00000 -0.00080 -0.00080 2.07900 R14 2.53618 0.00051 0.00000 0.00016 0.00013 2.53631 R15 2.07947 -0.00027 0.00000 -0.00038 -0.00038 2.07909 R16 2.79858 0.00098 0.00000 0.00039 0.00047 2.79905 R17 2.08130 0.00005 0.00000 0.00014 0.00014 2.08144 R18 2.87574 -0.00044 0.00000 -0.00138 -0.00127 2.87448 R19 2.12857 -0.00036 0.00000 0.00101 0.00101 2.12958 R20 2.12772 0.00007 0.00000 -0.00097 -0.00097 2.12674 R21 2.80131 0.00076 0.00000 -0.00122 -0.00121 2.80010 R22 2.13199 -0.00047 0.00000 0.00028 0.00028 2.13227 R23 2.12387 0.00005 0.00000 -0.00011 -0.00011 2.12376 R24 2.07989 0.00013 0.00000 0.00037 0.00037 2.08027 A1 1.88981 -0.00008 0.00000 -0.00032 -0.00034 1.88947 A2 2.35313 -0.00001 0.00000 0.00011 0.00011 2.35324 A3 2.04025 0.00009 0.00000 0.00022 0.00023 2.04048 A4 1.88556 -0.00029 0.00000 -0.00015 -0.00017 1.88539 A5 2.12123 0.00036 0.00000 0.00228 0.00229 2.12352 A6 2.27632 -0.00007 0.00000 -0.00218 -0.00217 2.27415 A7 1.88336 0.00018 0.00000 0.00044 0.00043 1.88379 A8 2.27659 0.00005 0.00000 -0.00098 -0.00098 2.27561 A9 2.12303 -0.00022 0.00000 0.00045 0.00045 2.12348 A10 1.89116 -0.00001 0.00000 -0.00065 -0.00066 1.89050 A11 2.34958 -0.00010 0.00000 0.00154 0.00154 2.35113 A12 2.04233 0.00011 0.00000 -0.00086 -0.00086 2.04147 A13 1.87475 0.00020 0.00000 0.00085 0.00083 1.87559 A14 1.67431 0.00515 0.00000 0.00955 0.00955 1.68386 A15 1.81504 -0.00057 0.00000 -0.06221 -0.06338 1.75166 A16 0.94106 0.00367 0.00000 0.14350 0.14443 1.08549 A17 1.97448 -0.00238 0.00000 -0.06404 -0.06578 1.90870 A18 2.10598 -0.00003 0.00000 -0.00412 -0.00356 2.10242 A19 2.04418 0.00078 0.00000 0.01481 0.01244 2.05663 A20 2.13261 -0.00077 0.00000 -0.01094 -0.00917 2.12344 A21 2.10657 -0.00010 0.00000 0.00183 0.00132 2.10789 A22 2.04746 0.00023 0.00000 -0.00015 0.00000 2.04746 A23 2.12908 -0.00014 0.00000 -0.00192 -0.00176 2.12731 A24 2.14916 0.00028 0.00000 0.00153 0.00128 2.15044 A25 2.11915 -0.00007 0.00000 0.00092 0.00104 2.12019 A26 2.01472 -0.00022 0.00000 -0.00235 -0.00223 2.01249 A27 2.01897 -0.00033 0.00000 0.00075 0.00064 2.01961 A28 1.89944 0.00044 0.00000 -0.00538 -0.00538 1.89406 A29 1.87666 -0.00004 0.00000 0.00467 0.00470 1.88137 A30 1.89700 -0.00017 0.00000 -0.00468 -0.00468 1.89232 A31 1.90501 0.00028 0.00000 0.00480 0.00482 1.90983 A32 1.86049 -0.00017 0.00000 -0.00014 -0.00014 1.86035 A33 2.01858 -0.00035 0.00000 0.00097 0.00083 2.01941 A34 1.89860 -0.00020 0.00000 -0.00422 -0.00422 1.89438 A35 1.90138 0.00022 0.00000 0.00424 0.00431 1.90569 A36 1.87809 0.00070 0.00000 -0.00054 -0.00048 1.87761 A37 1.90298 -0.00004 0.00000 0.00086 0.00088 1.90385 A38 1.85759 -0.00033 0.00000 -0.00164 -0.00165 1.85594 A39 2.14624 0.00057 0.00000 0.00310 0.00272 2.14896 A40 2.12287 -0.00055 0.00000 -0.00171 -0.00157 2.12130 A41 2.01388 0.00000 0.00000 -0.00111 -0.00097 2.01291 D1 0.01001 -0.00027 0.00000 -0.01079 -0.01079 -0.00078 D2 3.14036 0.00006 0.00000 -0.01471 -0.01471 3.12565 D3 -3.13062 -0.00017 0.00000 -0.01295 -0.01295 3.13962 D4 -0.00026 0.00017 0.00000 -0.01687 -0.01687 -0.01713 D5 -0.01521 0.00021 0.00000 0.01059 0.01059 -0.00462 D6 3.12561 0.00012 0.00000 0.01231 0.01231 3.13792 D7 -0.00082 0.00021 0.00000 0.00636 0.00636 0.00555 D8 3.11896 0.00053 0.00000 0.00164 0.00164 3.12061 D9 -3.12983 -0.00017 0.00000 0.01071 0.01071 -3.11913 D10 -0.01005 0.00015 0.00000 0.00599 0.00598 -0.00407 D11 -0.00863 -0.00009 0.00000 0.00006 0.00005 -0.00858 D12 3.11575 0.00016 0.00000 0.00219 0.00218 3.11794 D13 -3.13073 -0.00038 0.00000 0.00430 0.00430 -3.12642 D14 -0.00634 -0.00013 0.00000 0.00643 0.00643 0.00009 D15 -1.19870 -0.00100 0.00000 -0.05082 -0.05082 -1.24951 D16 1.91852 -0.00065 0.00000 -0.05610 -0.05610 1.86242 D17 0.01474 -0.00008 0.00000 -0.00682 -0.00682 0.00792 D18 -3.11311 -0.00028 0.00000 -0.00854 -0.00854 -3.12165 D19 -0.32783 -0.00072 0.00000 0.18509 0.18176 -0.14607 D20 -2.38649 -0.00069 0.00000 0.16211 0.16191 -2.22458 D21 1.90836 -0.00170 0.00000 0.11616 0.11970 2.02806 D22 -1.02159 -0.00365 0.00000 -0.13704 -0.13670 -1.15828 D23 2.13316 -0.00311 0.00000 -0.11609 -0.11573 2.01742 D24 -0.04258 0.00032 0.00000 -0.00323 -0.00340 -0.04598 D25 3.11217 0.00086 0.00000 0.01771 0.01756 3.12973 D26 3.06899 -0.00061 0.00000 -0.01281 -0.01289 3.05611 D27 -0.05945 -0.00007 0.00000 0.00814 0.00808 -0.05137 D28 1.42958 0.00208 0.00000 -0.00401 -0.00415 1.42544 D29 -1.68974 0.00116 0.00000 -0.01964 -0.01981 -1.70955 D30 -0.05692 0.00044 0.00000 -0.01431 -0.01415 -0.07107 D31 3.10694 -0.00048 0.00000 -0.02994 -0.02981 3.07713 D32 3.11625 0.00138 0.00000 -0.00470 -0.00468 3.11157 D33 -0.00307 0.00047 0.00000 -0.02033 -0.02034 -0.02341 D34 -0.00644 -0.00091 0.00000 0.03501 0.03509 0.02865 D35 -3.12838 0.00004 0.00000 0.02807 0.02811 -3.10028 D36 3.12138 -0.00148 0.00000 0.01308 0.01317 3.13455 D37 -0.00057 -0.00052 0.00000 0.00614 0.00618 0.00562 D38 0.14094 0.00074 0.00000 -0.04634 -0.04632 0.09462 D39 2.28173 0.00063 0.00000 -0.05622 -0.05624 2.22549 D40 -1.99260 0.00063 0.00000 -0.05667 -0.05668 -2.04928 D41 -3.01922 -0.00016 0.00000 -0.03975 -0.03970 -3.05892 D42 -0.87843 -0.00027 0.00000 -0.04963 -0.04962 -0.92805 D43 1.13042 -0.00027 0.00000 -0.05008 -0.05006 1.08036 D44 -0.21985 0.00010 0.00000 0.02751 0.02747 -0.19237 D45 1.89521 0.00062 0.00000 0.02423 0.02418 1.91939 D46 -2.36981 0.00024 0.00000 0.02228 0.02225 -2.34756 D47 -2.36193 -0.00011 0.00000 0.03776 0.03776 -2.32417 D48 -0.24688 0.00041 0.00000 0.03448 0.03447 -0.21241 D49 1.77129 0.00002 0.00000 0.03253 0.03253 1.80383 D50 1.89855 0.00004 0.00000 0.03789 0.03788 1.93643 D51 -2.26959 0.00055 0.00000 0.03461 0.03459 -2.23499 D52 -0.25141 0.00017 0.00000 0.03266 0.03266 -0.21875 D53 0.18920 -0.00055 0.00000 0.00094 0.00086 0.19006 D54 -2.97337 0.00031 0.00000 0.01565 0.01562 -2.95776 D55 -1.93685 -0.00058 0.00000 0.00618 0.00614 -1.93071 D56 1.18376 0.00028 0.00000 0.02089 0.02090 1.20466 D57 2.33832 -0.00054 0.00000 0.00795 0.00789 2.34621 D58 -0.82425 0.00032 0.00000 0.02267 0.02265 -0.80161 Item Value Threshold Converged? Maximum Force 0.005154 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.405823 0.001800 NO RMS Displacement 0.139147 0.001200 NO Predicted change in Energy=-4.810429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807081 -0.892675 6.539712 2 6 0 -0.685842 -0.897745 6.435581 3 6 0 -1.147542 0.236186 7.001507 4 6 0 0.030440 1.021951 7.486523 5 8 0 1.200398 0.294353 7.190530 6 1 0 -1.223271 -1.714552 5.952869 7 1 0 -2.170311 0.609309 7.108742 8 8 0 0.174088 2.098227 8.036607 9 8 0 1.693156 -1.654333 6.200651 10 6 0 -2.646279 1.387986 3.804910 11 6 0 -1.303580 1.190378 3.294297 12 6 0 -0.297173 1.989585 3.681341 13 6 0 -0.463682 3.086453 4.662709 14 6 0 -1.833043 3.183703 5.317815 15 6 0 -2.894592 2.343270 4.715842 16 1 0 -3.449892 0.758906 3.394037 17 1 0 -1.156695 0.385808 2.558401 18 1 0 0.718820 1.874374 3.271848 19 1 0 0.310451 2.963044 5.472303 20 1 0 -1.734553 2.884137 6.401205 21 1 0 -3.916088 2.548714 5.071037 22 1 0 -2.168211 4.256405 5.315640 23 1 0 -0.229595 4.054811 4.139199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496559 0.000000 3 C 2.303939 1.348792 0.000000 4 C 2.272755 2.302775 1.496766 0.000000 5 O 1.409715 2.355621 2.356255 1.409189 0.000000 6 H 2.267642 1.090419 2.216023 3.378215 3.382555 7 H 3.382989 2.219911 1.093972 2.270748 3.386380 8 O 3.403948 3.504085 2.507057 1.217208 2.241232 9 O 1.216641 2.507439 3.504996 3.403026 2.240546 10 C 4.960469 3.998539 3.713635 4.566518 5.239789 11 C 4.396216 3.822240 3.831218 4.402583 4.717351 12 C 4.206790 4.009186 3.849809 3.939931 4.175037 13 C 4.579458 4.366493 3.749888 3.532740 4.117629 14 C 5.008008 4.384483 3.463031 3.584555 4.588810 15 C 5.244066 4.282553 3.565985 4.240091 5.204910 16 H 5.544800 4.431190 4.311367 5.378694 6.021160 17 H 4.619716 4.111172 4.445634 5.108851 5.198160 18 H 4.282906 4.434741 4.480772 4.354765 4.252582 19 H 4.031448 4.101975 3.449632 2.811286 3.296395 20 H 4.554492 3.924743 2.777875 2.785831 3.992988 21 H 6.025652 4.916762 4.091374 4.872439 5.979367 22 H 6.071551 5.478773 4.477284 4.473085 5.528164 23 H 5.595961 5.478079 4.859767 4.524427 5.049411 6 7 8 9 10 6 H 0.000000 7 H 2.762835 0.000000 8 O 4.564193 2.928142 0.000000 9 O 2.927554 4.568925 4.445222 0.000000 10 C 4.032918 3.427563 5.134800 5.816011 0.000000 11 C 3.938664 3.954598 5.049474 5.051703 1.450039 12 C 4.442761 4.142569 4.382034 4.856590 2.428063 13 C 5.029029 3.877099 3.573028 5.430678 2.895572 14 C 4.976748 3.154152 3.549459 6.051452 2.484922 15 C 4.559547 3.042560 4.528170 6.263619 1.343140 16 H 4.198030 3.931760 6.039906 6.336540 1.100160 17 H 3.992288 4.667223 5.891867 5.054682 2.185636 18 H 4.882621 4.966812 4.801017 4.688176 3.441602 19 H 4.946024 3.791066 2.709641 4.874683 3.742094 20 H 4.648694 2.421845 2.633459 5.690968 3.132166 21 H 5.119016 3.310781 5.072187 7.099665 2.136067 22 H 6.078759 4.064053 4.189004 7.115492 3.276993 23 H 6.128813 4.945306 4.379609 6.367173 3.614425 11 12 13 14 15 11 C 0.000000 12 C 1.342159 0.000000 13 C 2.484568 1.481191 0.000000 14 C 2.889342 2.542216 1.521108 0.000000 15 C 2.425132 2.818133 2.542531 1.481751 0.000000 16 H 2.191522 3.396580 3.993050 3.492100 2.136759 17 H 1.100205 2.138194 3.493116 3.987484 3.392123 18 H 2.135054 1.101453 2.191332 3.523113 3.919404 19 H 3.239005 2.127058 1.126923 2.160353 3.350919 20 H 3.564748 3.203739 2.162964 1.128350 2.116288 21 H 3.439052 3.916686 3.517812 2.191618 1.100829 22 H 3.772789 3.363063 2.168070 1.123847 2.132481 23 H 3.173686 2.116450 1.125424 2.172328 3.219332 16 17 18 19 20 16 H 0.000000 17 H 2.469057 0.000000 18 H 4.317101 2.498478 0.000000 19 H 4.828830 4.157582 2.488768 0.000000 20 H 4.062272 4.619817 4.102625 2.247471 0.000000 21 H 2.496614 4.313439 5.017388 4.265714 2.577004 22 H 4.191392 4.858709 4.264517 2.800195 1.802673 23 H 4.667823 4.101222 2.531026 1.805761 2.958386 21 22 23 21 H 0.000000 22 H 2.455833 0.000000 23 H 4.089851 2.276595 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.409149 -0.770681 0.009269 2 6 0 -1.502641 -0.863568 -1.177873 3 6 0 -0.891208 0.328958 -1.330426 4 6 0 -1.373434 1.236652 -0.242374 5 8 0 -2.301574 0.528176 0.546571 6 1 0 -1.404859 -1.784929 -1.752804 7 1 0 -0.149079 0.656196 -2.064549 8 8 0 -1.131803 2.383582 0.085894 9 8 0 -3.171236 -1.536587 0.568576 10 6 0 2.467212 -1.167801 -0.809061 11 6 0 1.876868 -1.657769 0.421402 12 6 0 1.556177 -0.812473 1.413381 13 6 0 1.740638 0.654270 1.320841 14 6 0 2.204342 1.177213 -0.030188 15 6 0 2.654607 0.148818 -0.997271 16 1 0 2.786730 -1.909255 -1.556393 17 1 0 1.736623 -2.744882 0.516104 18 1 0 1.142979 -1.175786 2.367567 19 1 0 0.765025 1.154874 1.580710 20 1 0 1.353023 1.743865 -0.506986 21 1 0 3.155325 0.536282 -1.897814 22 1 0 3.031481 1.921836 0.126049 23 1 0 2.479187 0.958723 2.113578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2151238 0.5605118 0.4890774 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 441.5733586386 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 -0.011513 0.012741 0.020017 Ang= -3.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.936049284326E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9980 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 -0.000067015 -0.000553663 0.000310582 2 6 -0.000292055 -0.000310195 -0.000166594 3 6 -0.001664243 -0.000154009 0.000824754 4 6 0.000598195 -0.000544566 -0.000192466 5 8 -0.000010279 0.000678927 0.000438538 6 1 -0.000046156 -0.000198342 0.000414628 7 1 0.001943388 -0.000935200 -0.000056466 8 8 -0.000069533 0.000362338 0.000305440 9 8 0.000110301 -0.000026645 -0.000103288 10 6 0.000792404 0.002291889 -0.000751526 11 6 -0.002054037 -0.000460739 -0.000928994 12 6 -0.000046014 -0.000715504 0.000418810 13 6 0.000087140 0.001146170 -0.000530097 14 6 0.000096897 0.000150960 0.000127716 15 6 -0.000062007 -0.000084890 -0.000537173 16 1 0.000630815 -0.000177342 -0.000340683 17 1 0.000127631 -0.000071899 0.000179353 18 1 0.000057674 -0.000204176 0.000047794 19 1 0.000169554 0.000297377 -0.000188730 20 1 -0.000086219 0.000175360 0.000353157 21 1 -0.000113113 -0.000789311 0.000619463 22 1 -0.000037601 -0.000013574 -0.000391470 23 1 -0.000065728 0.000137033 0.000147254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002291889 RMS 0.000626897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006690786 RMS 0.000782628 Search for a saddle point. Step number 100 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 99 100 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00073 0.00201 0.00596 0.00937 0.01086 Eigenvalues --- 0.01532 0.01975 0.02149 0.02849 0.03181 Eigenvalues --- 0.03797 0.03894 0.04134 0.04663 0.04708 Eigenvalues --- 0.05261 0.05653 0.06458 0.06840 0.07959 Eigenvalues --- 0.07982 0.08669 0.09231 0.10325 0.11110 Eigenvalues --- 0.12096 0.12442 0.13830 0.14410 0.15323 Eigenvalues --- 0.17013 0.17837 0.21389 0.23469 0.23913 Eigenvalues --- 0.25131 0.29298 0.31481 0.31811 0.32264 Eigenvalues --- 0.32752 0.33072 0.35775 0.36138 0.36363 Eigenvalues --- 0.36541 0.37319 0.38111 0.39480 0.41023 Eigenvalues --- 0.41661 0.43736 0.45787 0.49298 0.55844 Eigenvalues --- 0.65421 0.74601 0.77893 0.84252 1.18512 Eigenvalues --- 1.20112 1.97775 8.64672 Eigenvectors required to have negative eigenvalues: R10 D50 D51 D52 D47 1 -0.57186 0.20459 0.20428 0.20121 0.19899 D48 D49 D44 D45 D46 1 0.19868 0.19561 0.18312 0.18281 0.17974 RFO step: Lambda0=1.432767302D-03 Lambda=-7.19974907D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.11988314 RMS(Int)= 0.00532322 Iteration 2 RMS(Cart)= 0.00882055 RMS(Int)= 0.00085710 Iteration 3 RMS(Cart)= 0.00003527 RMS(Int)= 0.00085690 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00085690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82809 0.00031 0.00000 0.00034 0.00034 2.82843 R2 2.66398 0.00059 0.00000 0.00091 0.00091 2.66488 R3 2.29912 0.00013 0.00000 -0.00004 -0.00004 2.29907 R4 2.54885 0.00019 0.00000 0.00044 0.00044 2.54929 R5 2.06059 -0.00001 0.00000 -0.00017 -0.00017 2.06043 R6 2.82848 0.00033 0.00000 0.00110 0.00110 2.82958 R7 2.06731 -0.00127 0.00000 -0.00026 -0.00026 2.06705 R8 2.66298 -0.00034 0.00000 -0.00191 -0.00191 2.66107 R9 2.30019 0.00045 0.00000 0.00049 0.00049 2.30068 R10 6.47716 0.00216 0.00000 -0.21907 -0.21907 6.25808 R11 2.74018 -0.00161 0.00000 -0.00408 -0.00396 2.73621 R12 2.53817 -0.00039 0.00000 -0.00171 -0.00177 2.53639 R13 2.07900 -0.00023 0.00000 -0.00003 -0.00003 2.07897 R14 2.53631 0.00034 0.00000 0.00050 0.00069 2.53700 R15 2.07909 -0.00005 0.00000 -0.00028 -0.00028 2.07881 R16 2.79905 0.00089 0.00000 0.00066 0.00076 2.79980 R17 2.08144 0.00006 0.00000 0.00061 0.00061 2.08206 R18 2.87448 0.00036 0.00000 0.00070 0.00060 2.87508 R19 2.12958 -0.00005 0.00000 0.00251 0.00251 2.13208 R20 2.12674 0.00004 0.00000 -0.00078 -0.00078 2.12596 R21 2.80010 0.00030 0.00000 -0.00176 -0.00196 2.79814 R22 2.13227 0.00029 0.00000 0.00129 0.00129 2.13356 R23 2.12376 0.00000 0.00000 0.00087 0.00087 2.12463 R24 2.08027 0.00016 0.00000 0.00092 0.00092 2.08119 A1 1.88947 0.00005 0.00000 -0.00031 -0.00031 1.88915 A2 2.35324 0.00000 0.00000 0.00010 0.00010 2.35334 A3 2.04048 -0.00005 0.00000 0.00021 0.00021 2.04069 A4 1.88539 -0.00017 0.00000 0.00007 0.00007 1.88546 A5 2.12352 0.00012 0.00000 0.00100 0.00100 2.12452 A6 2.27415 0.00006 0.00000 -0.00106 -0.00106 2.27310 A7 1.88379 0.00005 0.00000 -0.00053 -0.00053 1.88326 A8 2.27561 0.00013 0.00000 0.00180 0.00179 2.27741 A9 2.12348 -0.00016 0.00000 -0.00134 -0.00134 2.12215 A10 1.89050 0.00017 0.00000 0.00048 0.00048 1.89099 A11 2.35113 -0.00022 0.00000 -0.00106 -0.00106 2.35006 A12 2.04147 0.00005 0.00000 0.00059 0.00059 2.04206 A13 1.87559 -0.00009 0.00000 0.00030 0.00030 1.87588 A14 1.68386 0.00669 0.00000 -0.06067 -0.06067 1.62319 A15 1.75166 0.00108 0.00000 0.14946 0.14743 1.89909 A16 1.08549 0.00065 0.00000 -0.06959 -0.06725 1.01824 A17 1.90870 -0.00109 0.00000 -0.08265 -0.08209 1.82662 A18 2.10242 0.00081 0.00000 0.00851 0.00963 2.11205 A19 2.05663 -0.00073 0.00000 -0.00433 -0.00294 2.05369 A20 2.12344 -0.00010 0.00000 -0.00430 -0.00682 2.11662 A21 2.10789 -0.00042 0.00000 -0.00474 -0.00620 2.10169 A22 2.04746 0.00033 0.00000 0.00446 0.00517 2.05263 A23 2.12731 0.00009 0.00000 0.00014 0.00088 2.12820 A24 2.15044 0.00027 0.00000 0.00390 0.00237 2.15281 A25 2.12019 -0.00025 0.00000 0.00001 0.00076 2.12095 A26 2.01249 -0.00002 0.00000 -0.00381 -0.00306 2.00943 A27 2.01961 -0.00041 0.00000 0.00709 0.00516 2.02477 A28 1.89406 0.00014 0.00000 -0.01016 -0.00962 1.88445 A29 1.88137 0.00024 0.00000 0.00605 0.00667 1.88804 A30 1.89232 0.00009 0.00000 -0.00167 -0.00113 1.89119 A31 1.90983 0.00013 0.00000 0.00169 0.00216 1.91199 A32 1.86035 -0.00018 0.00000 -0.00397 -0.00419 1.85616 A33 2.01941 -0.00027 0.00000 0.00583 0.00359 2.02300 A34 1.89438 0.00018 0.00000 -0.00221 -0.00153 1.89284 A35 1.90569 0.00000 0.00000 0.00292 0.00351 1.90921 A36 1.87761 0.00020 0.00000 -0.00041 0.00033 1.87794 A37 1.90385 -0.00008 0.00000 -0.00550 -0.00485 1.89900 A38 1.85594 -0.00001 0.00000 -0.00123 -0.00151 1.85444 A39 2.14896 0.00000 0.00000 0.00063 -0.00136 2.14760 A40 2.12130 -0.00025 0.00000 -0.00038 0.00061 2.12191 A41 2.01291 0.00025 0.00000 -0.00022 0.00077 2.01368 D1 -0.00078 -0.00001 0.00000 -0.00155 -0.00155 -0.00234 D2 3.12565 0.00033 0.00000 -0.00112 -0.00112 3.12453 D3 3.13962 -0.00006 0.00000 -0.00145 -0.00145 3.13817 D4 -0.01713 0.00028 0.00000 -0.00102 -0.00102 -0.01815 D5 -0.00462 0.00007 0.00000 0.00173 0.00173 -0.00289 D6 3.13792 0.00010 0.00000 0.00165 0.00165 3.13957 D7 0.00555 -0.00004 0.00000 0.00072 0.00072 0.00627 D8 3.12061 0.00063 0.00000 -0.00223 -0.00223 3.11838 D9 -3.11913 -0.00042 0.00000 0.00021 0.00021 -3.11891 D10 -0.00407 0.00025 0.00000 -0.00273 -0.00274 -0.00680 D11 -0.00858 0.00009 0.00000 0.00034 0.00034 -0.00824 D12 3.11794 0.00029 0.00000 0.00120 0.00120 3.11913 D13 -3.12642 -0.00052 0.00000 0.00292 0.00291 -3.12351 D14 0.00009 -0.00031 0.00000 0.00377 0.00377 0.00386 D15 -1.24951 -0.00108 0.00000 0.03321 0.03321 -1.21630 D16 1.86242 -0.00033 0.00000 0.02994 0.02994 1.89236 D17 0.00792 -0.00009 0.00000 -0.00130 -0.00130 0.00662 D18 -3.12165 -0.00026 0.00000 -0.00197 -0.00197 -3.12362 D19 -0.14607 -0.00050 0.00000 -0.12969 -0.12985 -0.27593 D20 -2.22458 -0.00083 0.00000 -0.07020 -0.06597 -2.29055 D21 2.02806 -0.00126 0.00000 -0.09045 -0.09451 1.93354 D22 -1.15828 -0.00126 0.00000 0.04200 0.04409 -1.11419 D23 2.01742 -0.00112 0.00000 0.04673 0.04865 2.06607 D24 -0.04598 0.00004 0.00000 0.04484 0.04455 -0.00143 D25 3.12973 0.00018 0.00000 0.04957 0.04911 -3.10435 D26 3.05611 -0.00030 0.00000 0.04149 0.04097 3.09707 D27 -0.05137 -0.00016 0.00000 0.04622 0.04553 -0.00585 D28 1.42544 0.00151 0.00000 0.13865 0.13966 1.56509 D29 -1.70955 0.00132 0.00000 0.13272 0.13347 -1.57608 D30 -0.07107 0.00017 0.00000 -0.00606 -0.00600 -0.07706 D31 3.07713 -0.00002 0.00000 -0.01199 -0.01218 3.06495 D32 3.11157 0.00054 0.00000 -0.00259 -0.00239 3.10918 D33 -0.02341 0.00035 0.00000 -0.00853 -0.00858 -0.03199 D34 0.02865 -0.00041 0.00000 0.01701 0.01731 0.04597 D35 -3.10028 0.00001 0.00000 0.00630 0.00634 -3.09393 D36 3.13455 -0.00055 0.00000 0.01214 0.01263 -3.13601 D37 0.00562 -0.00014 0.00000 0.00143 0.00166 0.00728 D38 0.09462 0.00050 0.00000 -0.10766 -0.10774 -0.01312 D39 2.22549 0.00045 0.00000 -0.11281 -0.11312 2.11237 D40 -2.04928 0.00043 0.00000 -0.11951 -0.11950 -2.16879 D41 -3.05892 0.00011 0.00000 -0.09753 -0.09739 3.12688 D42 -0.92805 0.00005 0.00000 -0.10269 -0.10277 -1.03081 D43 1.08036 0.00004 0.00000 -0.10938 -0.10915 0.97121 D44 -0.19237 -0.00022 0.00000 0.13495 0.13477 -0.05761 D45 1.91939 0.00000 0.00000 0.13671 0.13647 2.05586 D46 -2.34756 0.00009 0.00000 0.13562 0.13573 -2.21182 D47 -2.32417 -0.00019 0.00000 0.14462 0.14466 -2.17951 D48 -0.21241 0.00002 0.00000 0.14638 0.14637 -0.06604 D49 1.80383 0.00012 0.00000 0.14529 0.14563 1.94946 D50 1.93643 -0.00010 0.00000 0.14936 0.14910 2.08553 D51 -2.23499 0.00012 0.00000 0.15111 0.15081 -2.08418 D52 -0.21875 0.00021 0.00000 0.15003 0.15007 -0.06868 D53 0.19006 -0.00005 0.00000 -0.08564 -0.08560 0.10446 D54 -2.95776 0.00013 0.00000 -0.08004 -0.07977 -3.03753 D55 -1.93071 -0.00025 0.00000 -0.08636 -0.08627 -2.01698 D56 1.20466 -0.00007 0.00000 -0.08077 -0.08043 1.12422 D57 2.34621 -0.00030 0.00000 -0.08190 -0.08221 2.26400 D58 -0.80161 -0.00013 0.00000 -0.07631 -0.07638 -0.87799 Item Value Threshold Converged? Maximum Force 0.006691 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.421158 0.001800 NO RMS Displacement 0.117697 0.001200 NO Predicted change in Energy= 5.296278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696739 -0.928127 6.529005 2 6 0 -0.796607 -0.874274 6.443874 3 6 0 -1.205731 0.279810 7.010071 4 6 0 0.009619 1.020500 7.475211 5 8 0 1.145122 0.246693 7.167287 6 1 0 -1.373130 -1.670788 5.972697 7 1 0 -2.210393 0.696111 7.127664 8 8 0 0.202229 2.092733 8.018765 9 8 0 1.547407 -1.726407 6.183651 10 6 0 -2.535680 1.282866 3.884698 11 6 0 -1.228933 1.215506 3.264691 12 6 0 -0.272312 2.096588 3.597764 13 6 0 -0.450860 3.139297 4.635064 14 6 0 -1.812024 3.179265 5.313568 15 6 0 -2.818266 2.220911 4.802151 16 1 0 -3.298792 0.565860 3.547239 17 1 0 -1.069393 0.446984 2.493944 18 1 0 0.713477 2.089983 3.105741 19 1 0 0.336579 2.980587 5.427338 20 1 0 -1.669199 2.969617 6.413732 21 1 0 -3.828786 2.325847 5.227281 22 1 0 -2.233583 4.219194 5.243569 23 1 0 -0.233400 4.139540 4.168300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496740 0.000000 3 C 2.304328 1.349026 0.000000 4 C 2.272573 2.303004 1.497349 0.000000 5 O 1.410196 2.355887 2.356337 1.408177 0.000000 6 H 2.268343 1.090331 2.215627 3.378251 3.383101 7 H 3.383483 2.220916 1.093837 2.270346 3.385709 8 O 3.404338 3.504438 2.507291 1.217470 2.240965 9 O 1.216617 2.507637 3.505374 3.402707 2.241093 10 C 4.725397 3.771870 3.541587 4.408987 5.039578 11 C 4.354207 3.829006 3.860562 4.393236 4.669581 12 C 4.322052 4.147439 3.976908 4.033863 4.262948 13 C 4.631191 4.415889 3.793040 3.573202 4.162507 14 C 4.964055 4.328953 3.413583 3.556874 4.558614 15 C 5.025308 4.045062 3.353066 4.072244 5.019944 16 H 5.204536 4.089671 4.056345 5.155700 5.740643 17 H 4.614312 4.173977 4.521277 5.128959 5.175358 18 H 4.563771 4.712781 4.712100 4.553184 4.481092 19 H 4.076939 4.144563 3.489693 2.853529 3.339961 20 H 4.561069 3.941804 2.793829 2.782845 3.987802 21 H 5.723915 4.573289 3.774258 4.635782 5.729420 22 H 6.060861 5.426697 4.437989 4.499314 5.558516 23 H 5.667392 5.534778 4.890665 4.552267 5.103773 6 7 8 9 10 6 H 0.000000 7 H 2.763543 0.000000 8 O 4.564235 2.926664 0.000000 9 O 2.928673 4.569553 4.445557 0.000000 10 C 3.799386 3.311634 5.024196 5.568887 0.000000 11 C 3.960402 4.019403 5.041724 4.988311 1.447942 12 C 4.587508 4.263530 4.446398 4.961198 2.422253 13 C 5.077082 3.908729 3.601562 5.483271 2.890650 14 C 4.914274 3.100918 3.543425 6.009030 2.482272 15 C 4.313226 2.846495 4.414343 6.045573 1.342201 16 H 3.820159 3.744465 5.880734 5.974177 1.100143 17 H 4.083986 4.778631 5.903318 5.018487 2.186983 18 H 5.168827 5.164084 4.939554 4.973309 3.437330 19 H 4.985560 3.820603 2.742596 4.918730 3.675849 20 H 4.670709 2.443648 2.616735 5.696677 3.161001 21 H 4.749630 2.981055 4.908748 6.799915 2.135992 22 H 5.996990 3.995305 4.261071 7.108432 3.249587 23 H 6.189891 4.952125 4.382383 6.453080 3.679879 11 12 13 14 15 11 C 0.000000 12 C 1.342522 0.000000 13 C 2.486824 1.481591 0.000000 14 C 2.897282 2.546936 1.521424 0.000000 15 C 2.429115 2.819199 2.544791 1.480713 0.000000 16 H 2.187736 3.391940 3.989568 3.487159 2.131877 17 H 1.100059 2.138914 3.495072 3.995891 3.396056 18 H 2.136102 1.101777 2.189879 3.526924 3.920224 19 H 3.200528 2.121213 1.128249 2.160766 3.304695 20 H 3.631419 3.262384 2.162591 1.129032 2.116154 21 H 3.441490 3.918723 3.524600 2.191596 1.101316 22 H 3.734625 3.325765 2.171303 1.124306 2.128342 23 H 3.218318 2.121480 1.125009 2.173896 3.280920 16 17 18 19 20 16 H 0.000000 17 H 2.468559 0.000000 18 H 4.314647 2.500474 0.000000 19 H 4.752009 4.123191 2.514963 0.000000 20 H 4.080490 4.699807 4.170577 2.235227 0.000000 21 H 2.490178 4.314569 5.018836 4.221252 2.546747 22 H 4.166419 4.810961 4.217702 2.858959 1.802568 23 H 4.749056 4.139725 2.495253 1.803670 2.910706 21 22 23 21 H 0.000000 22 H 2.475823 0.000000 23 H 4.163860 2.272286 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372370 -0.771704 0.039381 2 6 0 -1.495000 -0.838624 -1.171393 3 6 0 -0.895534 0.360794 -1.319418 4 6 0 -1.356457 1.246577 -0.203626 5 8 0 -2.258374 0.518834 0.596310 6 1 0 -1.404925 -1.749030 -1.764578 7 1 0 -0.172822 0.706437 -2.064198 8 8 0 -1.114478 2.390222 0.136599 9 8 0 -3.116025 -1.551643 0.604030 10 6 0 2.245768 -1.209222 -0.861040 11 6 0 1.869069 -1.660887 0.462074 12 6 0 1.709025 -0.778853 1.461458 13 6 0 1.843484 0.685946 1.284272 14 6 0 2.198290 1.158646 -0.117655 15 6 0 2.440775 0.093738 -1.117497 16 1 0 2.406416 -1.973989 -1.635404 17 1 0 1.758704 -2.744127 0.618735 18 1 0 1.466191 -1.106025 2.485129 19 1 0 0.866375 1.163960 1.583780 20 1 0 1.353987 1.802071 -0.502194 21 1 0 2.796187 0.441161 -2.100287 22 1 0 3.103703 1.823451 -0.069423 23 1 0 2.614897 1.058325 2.013588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1887221 0.5747221 0.5028263 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 442.5390018332 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.004359 -0.015904 0.002560 Ang= 1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.931146222750E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9980 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 -0.000301124 -0.000396329 0.000214385 2 6 -0.000252249 -0.000064726 0.000246716 3 6 -0.000798244 -0.000257696 0.000968400 4 6 0.000008071 -0.000195331 0.000009599 5 8 0.000434867 0.000135438 0.000287554 6 1 0.000051036 -0.000260759 0.000375268 7 1 0.001711109 -0.000987103 -0.000279107 8 8 -0.000101082 0.000123896 0.000083650 9 8 0.000060242 0.000091859 -0.000024024 10 6 -0.002344683 0.000396072 -0.002060798 11 6 -0.000346367 0.000939913 -0.000140053 12 6 0.000332800 -0.000126107 0.000124136 13 6 0.000713842 0.000277385 0.000131087 14 6 0.000230730 0.001334772 0.000688323 15 6 0.000491684 0.000170585 0.000079051 16 1 0.000274716 -0.000409130 -0.000807694 17 1 -0.000031935 -0.000126687 0.000322202 18 1 -0.000030179 -0.000491759 0.000225746 19 1 0.000006100 0.000327146 -0.000375213 20 1 -0.000010152 0.000356272 -0.000103152 21 1 0.000346067 -0.000793150 0.000531631 22 1 0.000082394 -0.000029198 -0.000539718 23 1 -0.000527641 -0.000015361 0.000042012 ------------------------------------------------------------------- Cartesian Forces: Max 0.002344683 RMS 0.000592110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007620331 RMS 0.000837548 Search for a saddle point. Step number 101 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 100 101 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00042 0.00202 0.00598 0.00930 0.01088 Eigenvalues --- 0.01531 0.01970 0.02149 0.02840 0.03166 Eigenvalues --- 0.03792 0.03887 0.04120 0.04664 0.04709 Eigenvalues --- 0.05225 0.05654 0.06455 0.06833 0.07884 Eigenvalues --- 0.07986 0.08666 0.09191 0.10312 0.11111 Eigenvalues --- 0.12104 0.12437 0.13824 0.14410 0.15313 Eigenvalues --- 0.17015 0.17831 0.21557 0.23788 0.23939 Eigenvalues --- 0.25147 0.29306 0.31482 0.31836 0.32281 Eigenvalues --- 0.32777 0.33079 0.35814 0.36138 0.36375 Eigenvalues --- 0.36578 0.37317 0.38126 0.39560 0.41096 Eigenvalues --- 0.41678 0.43809 0.45864 0.49366 0.55875 Eigenvalues --- 0.65739 0.74745 0.77926 0.84327 1.18513 Eigenvalues --- 1.20112 1.98129 8.65665 Eigenvectors required to have negative eigenvalues: R10 D51 D52 D50 D48 1 0.56292 -0.20334 -0.20297 -0.20287 -0.20245 D49 D47 D45 D46 D44 1 -0.20208 -0.20198 -0.19086 -0.19049 -0.19039 RFO step: Lambda0=1.450695560D-03 Lambda=-4.77520585D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.10899957 RMS(Int)= 0.00552663 Iteration 2 RMS(Cart)= 0.00978919 RMS(Int)= 0.00095141 Iteration 3 RMS(Cart)= 0.00004366 RMS(Int)= 0.00095118 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00095118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82843 0.00008 0.00000 0.00021 0.00021 2.82864 R2 2.66488 0.00030 0.00000 0.00085 0.00084 2.66572 R3 2.29907 -0.00001 0.00000 -0.00006 -0.00006 2.29901 R4 2.54929 -0.00006 0.00000 -0.00080 -0.00079 2.54850 R5 2.06043 0.00000 0.00000 -0.00018 -0.00018 2.06025 R6 2.82958 0.00006 0.00000 -0.00003 -0.00003 2.82955 R7 2.06705 -0.00074 0.00000 -0.00195 -0.00195 2.06510 R8 2.66107 0.00010 0.00000 -0.00056 -0.00056 2.66051 R9 2.30068 0.00013 0.00000 0.00026 0.00026 2.30094 R10 6.25808 0.00224 0.00000 -0.22933 -0.22933 6.02875 R11 2.73621 -0.00026 0.00000 -0.00048 -0.00043 2.73579 R12 2.53639 0.00084 0.00000 -0.00080 -0.00104 2.53535 R13 2.07897 0.00032 0.00000 0.00028 0.00028 2.07925 R14 2.53700 0.00027 0.00000 -0.00036 -0.00004 2.53696 R15 2.07881 -0.00014 0.00000 -0.00041 -0.00041 2.07840 R16 2.79980 0.00033 0.00000 -0.00061 -0.00032 2.79948 R17 2.08206 -0.00012 0.00000 0.00010 0.00010 2.08216 R18 2.87508 0.00018 0.00000 0.00047 0.00039 2.87546 R19 2.13208 -0.00031 0.00000 0.00033 0.00033 2.13241 R20 2.12596 -0.00013 0.00000 -0.00078 -0.00078 2.12517 R21 2.79814 0.00138 0.00000 0.00120 0.00087 2.79901 R22 2.13356 -0.00017 0.00000 -0.00060 -0.00060 2.13296 R23 2.12463 -0.00002 0.00000 0.00056 0.00056 2.12519 R24 2.08119 -0.00019 0.00000 0.00003 0.00003 2.08122 A1 1.88915 0.00014 0.00000 0.00013 0.00012 1.88927 A2 2.35334 0.00003 0.00000 0.00047 0.00047 2.35381 A3 2.04069 -0.00017 0.00000 -0.00060 -0.00059 2.04010 A4 1.88546 -0.00007 0.00000 -0.00038 -0.00037 1.88509 A5 2.12452 -0.00006 0.00000 0.00068 0.00068 2.12520 A6 2.27310 0.00014 0.00000 -0.00029 -0.00029 2.27280 A7 1.88326 0.00005 0.00000 0.00053 0.00051 1.88377 A8 2.27741 0.00016 0.00000 -0.00338 -0.00343 2.27398 A9 2.12215 -0.00020 0.00000 0.00243 0.00238 2.12453 A10 1.89099 0.00013 0.00000 0.00010 0.00011 1.89109 A11 2.35006 -0.00020 0.00000 -0.00109 -0.00110 2.34896 A12 2.04206 0.00008 0.00000 0.00102 0.00101 2.04308 A13 1.87588 -0.00025 0.00000 -0.00035 -0.00037 1.87552 A14 1.62319 0.00762 0.00000 -0.05369 -0.05369 1.56950 A15 1.89909 -0.00006 0.00000 0.14024 0.13750 2.03659 A16 1.01824 0.00107 0.00000 -0.06758 -0.06371 0.95453 A17 1.82662 -0.00061 0.00000 -0.07843 -0.07707 1.74955 A18 2.11205 -0.00087 0.00000 0.00091 0.00242 2.11447 A19 2.05369 0.00002 0.00000 -0.00276 -0.00170 2.05199 A20 2.11662 0.00083 0.00000 0.00199 -0.00059 2.11603 A21 2.10169 0.00060 0.00000 -0.00040 -0.00211 2.09958 A22 2.05263 -0.00040 0.00000 -0.00137 -0.00055 2.05207 A23 2.12820 -0.00020 0.00000 0.00212 0.00297 2.13117 A24 2.15281 0.00029 0.00000 0.00076 -0.00078 2.15203 A25 2.12095 -0.00042 0.00000 -0.00234 -0.00160 2.11934 A26 2.00943 0.00013 0.00000 0.00160 0.00233 2.01175 A27 2.02477 -0.00026 0.00000 0.00160 -0.00032 2.02445 A28 1.88445 0.00018 0.00000 -0.00537 -0.00485 1.87959 A29 1.88804 0.00014 0.00000 0.00420 0.00488 1.89292 A30 1.89119 0.00010 0.00000 0.00220 0.00270 1.89390 A31 1.91199 -0.00012 0.00000 -0.00370 -0.00313 1.90885 A32 1.85616 -0.00002 0.00000 0.00102 0.00079 1.85695 A33 2.02300 -0.00022 0.00000 0.00200 -0.00058 2.02242 A34 1.89284 -0.00005 0.00000 -0.00239 -0.00156 1.89128 A35 1.90921 -0.00003 0.00000 0.00262 0.00323 1.91244 A36 1.87794 0.00028 0.00000 0.00224 0.00309 1.88103 A37 1.89900 -0.00001 0.00000 -0.00550 -0.00473 1.89428 A38 1.85444 0.00006 0.00000 0.00101 0.00069 1.85513 A39 2.14760 0.00049 0.00000 0.00223 -0.00037 2.14723 A40 2.12191 -0.00045 0.00000 -0.00125 0.00005 2.12196 A41 2.01368 -0.00004 0.00000 -0.00098 0.00031 2.01399 D1 -0.00234 0.00004 0.00000 -0.00576 -0.00576 -0.00809 D2 3.12453 0.00036 0.00000 -0.00464 -0.00463 3.11990 D3 3.13817 -0.00006 0.00000 -0.00402 -0.00402 3.13415 D4 -0.01815 0.00026 0.00000 -0.00290 -0.00289 -0.02104 D5 -0.00289 0.00003 0.00000 0.00860 0.00859 0.00570 D6 3.13957 0.00011 0.00000 0.00721 0.00721 -3.13640 D7 0.00627 -0.00009 0.00000 0.00063 0.00063 0.00690 D8 3.11838 0.00063 0.00000 -0.01591 -0.01588 3.10250 D9 -3.11891 -0.00044 0.00000 -0.00063 -0.00064 -3.11955 D10 -0.00680 0.00028 0.00000 -0.01717 -0.01715 -0.02395 D11 -0.00824 0.00011 0.00000 0.00470 0.00470 -0.00354 D12 3.11913 0.00027 0.00000 0.00720 0.00718 3.12632 D13 -3.12351 -0.00054 0.00000 0.01958 0.01962 -3.10389 D14 0.00386 -0.00038 0.00000 0.02208 0.02210 0.02597 D15 -1.21630 -0.00134 0.00000 0.02971 0.02970 -1.18660 D16 1.89236 -0.00053 0.00000 0.01118 0.01119 1.90354 D17 0.00662 -0.00008 0.00000 -0.00823 -0.00822 -0.00160 D18 -3.12362 -0.00020 0.00000 -0.01020 -0.01019 -3.13381 D19 -0.27593 -0.00102 0.00000 -0.11867 -0.11940 -0.39532 D20 -2.29055 -0.00012 0.00000 -0.04102 -0.03680 -2.32736 D21 1.93354 -0.00140 0.00000 -0.08935 -0.09284 1.84070 D22 -1.11419 -0.00108 0.00000 0.05879 0.06094 -1.05325 D23 2.06607 -0.00105 0.00000 0.04854 0.05052 2.11660 D24 -0.00143 0.00007 0.00000 0.05026 0.04990 0.04847 D25 -3.10435 0.00010 0.00000 0.04001 0.03949 -3.06486 D26 3.09707 -0.00025 0.00000 0.05386 0.05346 -3.13266 D27 -0.00585 -0.00022 0.00000 0.04361 0.04304 0.03719 D28 1.56509 0.00133 0.00000 0.15115 0.15243 1.71753 D29 -1.57608 0.00104 0.00000 0.14439 0.14542 -1.43066 D30 -0.07706 0.00031 0.00000 0.00699 0.00711 -0.06995 D31 3.06495 0.00002 0.00000 0.00023 0.00010 3.06505 D32 3.10918 0.00066 0.00000 0.00337 0.00345 3.11263 D33 -0.03199 0.00038 0.00000 -0.00338 -0.00356 -0.03555 D34 0.04597 -0.00042 0.00000 0.00043 0.00077 0.04674 D35 -3.09393 -0.00010 0.00000 -0.01352 -0.01342 -3.10735 D36 -3.13601 -0.00046 0.00000 0.01105 0.01158 -3.12442 D37 0.00728 -0.00014 0.00000 -0.00290 -0.00260 0.00467 D38 -0.01312 0.00040 0.00000 -0.09847 -0.09852 -0.11164 D39 2.11237 0.00049 0.00000 -0.09866 -0.09897 2.01340 D40 -2.16879 0.00063 0.00000 -0.09809 -0.09806 -2.26685 D41 3.12688 0.00009 0.00000 -0.08534 -0.08514 3.04174 D42 -1.03081 0.00019 0.00000 -0.08554 -0.08559 -1.11640 D43 0.97121 0.00033 0.00000 -0.08496 -0.08468 0.88653 D44 -0.05761 0.00001 0.00000 0.14324 0.14300 0.08539 D45 2.05586 0.00018 0.00000 0.14569 0.14542 2.20128 D46 -2.21182 0.00020 0.00000 0.14697 0.14712 -2.06471 D47 -2.17951 -0.00013 0.00000 0.14747 0.14747 -2.03204 D48 -0.06604 0.00005 0.00000 0.14991 0.14990 0.08385 D49 1.94946 0.00007 0.00000 0.15120 0.15159 2.10105 D50 2.08553 -0.00010 0.00000 0.14703 0.14673 2.23226 D51 -2.08418 0.00007 0.00000 0.14947 0.14916 -1.93503 D52 -0.06868 0.00010 0.00000 0.15076 0.15085 0.08217 D53 0.10446 -0.00030 0.00000 -0.10486 -0.10471 -0.00024 D54 -3.03753 -0.00003 0.00000 -0.09849 -0.09809 -3.13562 D55 -2.01698 -0.00031 0.00000 -0.10480 -0.10465 -2.12162 D56 1.12422 -0.00004 0.00000 -0.09844 -0.09803 1.02619 D57 2.26400 -0.00051 0.00000 -0.10436 -0.10466 2.15934 D58 -0.87799 -0.00024 0.00000 -0.09800 -0.09805 -0.97604 Item Value Threshold Converged? Maximum Force 0.007620 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.377997 0.001800 NO RMS Displacement 0.106964 0.001200 NO Predicted change in Energy= 6.963323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597226 -0.946923 6.505571 2 6 0 -0.895041 -0.851043 6.438454 3 6 0 -1.263936 0.314615 7.007577 4 6 0 -0.022679 1.021873 7.455994 5 8 0 1.087146 0.219392 7.129747 6 1 0 -1.500127 -1.631622 5.976736 7 1 0 -2.254079 0.762317 7.123340 8 8 0 0.204804 2.086792 8.000755 9 8 0 1.420934 -1.770554 6.154551 10 6 0 -2.424664 1.191212 3.966627 11 6 0 -1.168748 1.238779 3.248092 12 6 0 -0.258219 2.181921 3.537446 13 6 0 -0.435265 3.178878 4.618807 14 6 0 -1.791707 3.181023 5.308312 15 6 0 -2.730096 2.113277 4.892120 16 1 0 -3.134622 0.394353 3.699009 17 1 0 -1.009959 0.497995 2.450795 18 1 0 0.689917 2.255135 2.980933 19 1 0 0.360998 2.987760 5.395194 20 1 0 -1.625589 3.079653 6.420125 21 1 0 -3.711453 2.125819 5.391834 22 1 0 -2.291497 4.176500 5.153486 23 1 0 -0.229257 4.201144 4.197801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496850 0.000000 3 C 2.303782 1.348607 0.000000 4 C 2.272387 2.303089 1.497335 0.000000 5 O 1.410641 2.356434 2.356179 1.407879 0.000000 6 H 2.268781 1.090236 2.215007 3.378179 3.383735 7 H 3.381284 2.217878 1.092804 2.270942 3.385055 8 O 3.404849 3.504471 2.506833 1.217606 2.241510 9 O 1.216585 2.507956 3.504870 3.402267 2.241050 10 C 4.488840 3.552531 3.370918 4.239562 4.825202 11 C 4.301991 3.823699 3.872579 4.366573 4.603852 12 C 4.396728 4.245027 4.066953 4.093434 4.308846 13 C 4.652758 4.445534 3.820592 3.587830 4.169067 14 C 4.917354 4.282381 3.373773 3.521921 4.514054 15 C 4.799909 3.813892 3.140059 3.885193 4.813015 16 H 4.858241 3.751172 3.801637 4.918629 5.442785 17 H 4.594785 4.211239 4.567537 5.128468 5.134985 18 H 4.762861 4.910691 4.878219 4.696264 4.638394 19 H 4.095177 4.171622 3.519360 2.873815 3.346614 20 H 4.600165 3.998050 2.849794 2.806564 4.005445 21 H 5.408038 4.229574 3.446945 4.368811 5.448060 22 H 6.035091 5.373771 4.405416 4.516718 5.565927 23 H 5.701883 5.566721 4.906171 4.557000 5.116989 6 7 8 9 10 6 H 0.000000 7 H 2.759363 0.000000 8 O 4.563994 2.927490 0.000000 9 O 2.929764 4.567243 4.445960 0.000000 10 C 3.586600 3.190280 4.897995 5.324256 0.000000 11 C 3.974231 4.052468 5.019320 4.920370 1.447715 12 C 4.694207 4.342506 4.488269 5.029001 2.420575 13 C 5.110657 3.926899 3.611082 5.504623 2.886844 14 C 4.867583 3.059126 3.525996 5.962827 2.481955 15 C 4.088213 2.651420 4.275272 5.823138 1.341652 16 H 3.458930 3.554827 5.702730 5.609778 1.100292 17 H 4.148228 4.842559 5.899320 4.977286 2.186250 18 H 5.373826 5.296711 5.046016 5.178070 3.435715 19 H 5.014047 3.844179 2.761356 4.933725 3.609474 20 H 4.733755 2.501910 2.614288 5.733789 3.197558 21 H 4.398913 2.642194 4.705854 6.488826 2.135540 22 H 5.919315 3.941874 4.324967 7.081789 3.215325 23 H 6.229035 4.948152 4.372797 6.497167 3.732686 11 12 13 14 15 11 C 0.000000 12 C 1.342499 0.000000 13 C 2.486130 1.481422 0.000000 14 C 2.899120 2.546714 1.521629 0.000000 15 C 2.430099 2.819579 2.544888 1.481172 0.000000 16 H 2.186559 3.390456 3.985742 3.486948 2.131162 17 H 1.099845 2.140451 3.495381 3.996895 3.395302 18 H 2.135179 1.101830 2.191339 3.525963 3.920363 19 H 3.163717 2.117554 1.128423 2.163109 3.251564 20 H 3.695850 3.314431 2.161356 1.128716 2.118636 21 H 3.442066 3.920041 3.527026 2.192226 1.101332 22 H 3.677132 3.274775 2.174104 1.124605 2.125458 23 H 3.249645 2.124657 1.124594 2.171435 3.330985 16 17 18 19 20 16 H 0.000000 17 H 2.466368 0.000000 18 H 4.313379 2.501633 0.000000 19 H 4.671420 4.092425 2.544324 0.000000 20 H 4.110047 4.774886 4.227225 2.237287 0.000000 21 H 2.489249 4.312492 5.020082 4.162669 2.513565 22 H 4.138961 4.741127 4.159382 2.916720 1.803020 23 H 4.814726 4.168313 2.472367 1.804010 2.854156 21 22 23 21 H 0.000000 22 H 2.505669 0.000000 23 H 4.225917 2.273054 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334155 -0.760022 0.075924 2 6 0 -1.495614 -0.807873 -1.163074 3 6 0 -0.899115 0.392759 -1.309416 4 6 0 -1.321881 1.260187 -0.164492 5 8 0 -2.194052 0.518636 0.654985 6 1 0 -1.426565 -1.707552 -1.774977 7 1 0 -0.190298 0.742373 -2.064115 8 8 0 -1.070534 2.399860 0.182687 9 8 0 -3.063935 -1.546692 0.649206 10 6 0 2.020556 -1.241769 -0.900850 11 6 0 1.851655 -1.670889 0.471450 12 6 0 1.837013 -0.769317 1.466064 13 6 0 1.930017 0.691917 1.240768 14 6 0 2.197533 1.130107 -0.191636 15 6 0 2.220385 0.049684 -1.204571 16 1 0 2.017165 -2.017554 -1.681100 17 1 0 1.765448 -2.750981 0.660203 18 1 0 1.741688 -1.077578 2.519590 19 1 0 0.958447 1.153933 1.581254 20 1 0 1.398322 1.868017 -0.492884 21 1 0 2.420467 0.374943 -2.237579 22 1 0 3.174121 1.685730 -0.239525 23 1 0 2.731012 1.105541 1.913103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1738702 0.5924262 0.5185304 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 444.1651983581 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.001518 -0.016443 0.005316 Ang= 1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.923696671404E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9980 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 -0.000256615 -0.000229601 0.000034829 2 6 0.000526254 -0.000997243 0.000677369 3 6 -0.000253053 0.000033618 0.000433756 4 6 -0.000065562 -0.000014379 0.000324291 5 8 0.000258904 -0.000184563 0.000528667 6 1 0.000122395 -0.000295134 0.000298675 7 1 0.000955801 -0.000659768 0.000435144 8 8 0.000002254 0.000015414 -0.000126306 9 8 0.000050920 0.000048764 -0.000034634 10 6 -0.003189874 -0.000448727 -0.003131421 11 6 -0.000179081 0.000759960 0.000738674 12 6 0.000581519 -0.000151782 -0.000446653 13 6 0.000454730 0.000202858 0.000158105 14 6 -0.000069456 0.001558392 0.000725953 15 6 0.000861948 0.000808946 0.000561058 16 1 0.000087501 -0.000276173 -0.000972136 17 1 0.000080818 0.000005903 0.000134948 18 1 -0.000032509 -0.000276913 0.000263258 19 1 0.000010542 0.000299773 -0.000263770 20 1 0.000007285 0.000400768 -0.000219458 21 1 0.000367906 -0.000535397 0.000401247 22 1 0.000106541 -0.000062619 -0.000653118 23 1 -0.000429168 -0.000002096 0.000131522 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189874 RMS 0.000701808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010080485 RMS 0.001091763 Search for a saddle point. Step number 102 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 101 102 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00079 0.00194 0.00603 0.00921 0.01089 Eigenvalues --- 0.01530 0.01964 0.02148 0.02828 0.03151 Eigenvalues --- 0.03783 0.03873 0.04107 0.04664 0.04710 Eigenvalues --- 0.05182 0.05653 0.06446 0.06819 0.07786 Eigenvalues --- 0.07989 0.08662 0.09138 0.10297 0.11110 Eigenvalues --- 0.12109 0.12431 0.13816 0.14396 0.15294 Eigenvalues --- 0.17001 0.17821 0.21621 0.23854 0.24036 Eigenvalues --- 0.25153 0.29313 0.31482 0.31847 0.32290 Eigenvalues --- 0.32797 0.33084 0.35840 0.36135 0.36382 Eigenvalues --- 0.36582 0.37301 0.38134 0.39591 0.41165 Eigenvalues --- 0.41683 0.43861 0.45925 0.49419 0.55885 Eigenvalues --- 0.65887 0.74847 0.77941 0.84368 1.18512 Eigenvalues --- 1.20112 1.97801 8.66386 Eigenvectors required to have negative eigenvalues: R10 D49 D47 D52 D50 1 -0.48551 0.21526 0.21468 0.21456 0.21399 D48 D51 D46 D44 D45 1 0.21204 0.21134 0.20237 0.20180 0.19915 RFO step: Lambda0=2.052008721D-03 Lambda=-3.90812466D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.11180008 RMS(Int)= 0.00592418 Iteration 2 RMS(Cart)= 0.01074607 RMS(Int)= 0.00105365 Iteration 3 RMS(Cart)= 0.00006105 RMS(Int)= 0.00105322 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00105322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82864 -0.00009 0.00000 -0.00016 -0.00017 2.82847 R2 2.66572 0.00011 0.00000 0.00008 0.00005 2.66578 R3 2.29901 0.00001 0.00000 -0.00001 -0.00001 2.29901 R4 2.54850 0.00093 0.00000 0.00040 0.00042 2.54892 R5 2.06025 0.00002 0.00000 -0.00022 -0.00022 2.06003 R6 2.82955 0.00016 0.00000 0.00025 0.00026 2.82982 R7 2.06510 0.00079 0.00000 0.00243 0.00243 2.06753 R8 2.66051 0.00015 0.00000 -0.00003 -0.00004 2.66047 R9 2.30094 -0.00004 0.00000 -0.00003 -0.00003 2.30092 R10 6.02875 0.00292 0.00000 -0.22377 -0.22377 5.80499 R11 2.73579 0.00006 0.00000 0.00064 0.00095 2.73674 R12 2.53535 0.00173 0.00000 0.00128 0.00132 2.53668 R13 2.07925 0.00038 0.00000 -0.00017 -0.00017 2.07908 R14 2.53696 0.00041 0.00000 0.00013 0.00046 2.53741 R15 2.07840 -0.00009 0.00000 -0.00036 -0.00036 2.07805 R16 2.79948 0.00038 0.00000 0.00049 0.00055 2.80003 R17 2.08216 -0.00018 0.00000 -0.00045 -0.00045 2.08171 R18 2.87546 0.00004 0.00000 -0.00070 -0.00109 2.87438 R19 2.13241 -0.00022 0.00000 0.00077 0.00077 2.13318 R20 2.12517 -0.00013 0.00000 -0.00144 -0.00144 2.12374 R21 2.79901 0.00135 0.00000 0.00165 0.00136 2.80037 R22 2.13296 -0.00025 0.00000 -0.00098 -0.00098 2.13198 R23 2.12519 -0.00001 0.00000 0.00017 0.00017 2.12536 R24 2.08122 -0.00015 0.00000 -0.00022 -0.00022 2.08100 A1 1.88927 0.00008 0.00000 -0.00019 -0.00020 1.88907 A2 2.35381 0.00002 0.00000 0.00027 0.00028 2.35409 A3 2.04010 -0.00010 0.00000 -0.00009 -0.00008 2.04002 A4 1.88509 0.00006 0.00000 0.00024 0.00027 1.88536 A5 2.12520 -0.00023 0.00000 0.00078 0.00076 2.12596 A6 2.27280 0.00017 0.00000 -0.00105 -0.00106 2.27174 A7 1.88377 -0.00033 0.00000 -0.00027 -0.00032 1.88345 A8 2.27398 0.00097 0.00000 -0.00051 -0.00064 2.27334 A9 2.12453 -0.00059 0.00000 -0.00028 -0.00040 2.12413 A10 1.89109 0.00019 0.00000 -0.00002 0.00000 1.89110 A11 2.34896 -0.00010 0.00000 -0.00005 -0.00007 2.34890 A12 2.04308 -0.00010 0.00000 0.00007 0.00006 2.04313 A13 1.87552 0.00000 0.00000 0.00020 0.00019 1.87570 A14 1.56950 0.01008 0.00000 -0.05433 -0.05433 1.51517 A15 2.03659 -0.00068 0.00000 0.14497 0.14267 2.17926 A16 0.95453 0.00174 0.00000 -0.04656 -0.04156 0.91297 A17 1.74955 -0.00044 0.00000 -0.08999 -0.08840 1.66115 A18 2.11447 -0.00144 0.00000 -0.00191 -0.00063 2.11384 A19 2.05199 0.00032 0.00000 -0.00138 -0.00028 2.05171 A20 2.11603 0.00109 0.00000 0.00318 0.00080 2.11683 A21 2.09958 0.00088 0.00000 -0.00014 -0.00222 2.09736 A22 2.05207 -0.00037 0.00000 0.00096 0.00199 2.05406 A23 2.13117 -0.00051 0.00000 -0.00082 0.00024 2.13141 A24 2.15203 0.00024 0.00000 -0.00371 -0.00613 2.14590 A25 2.11934 -0.00020 0.00000 0.00208 0.00325 2.12259 A26 2.01175 -0.00004 0.00000 0.00146 0.00261 2.01436 A27 2.02445 -0.00016 0.00000 -0.00472 -0.00786 2.01659 A28 1.87959 0.00019 0.00000 -0.00461 -0.00372 1.87588 A29 1.89292 0.00011 0.00000 0.00880 0.00986 1.90277 A30 1.89390 0.00008 0.00000 0.00198 0.00268 1.89658 A31 1.90885 -0.00018 0.00000 -0.00239 -0.00136 1.90750 A32 1.85695 -0.00003 0.00000 0.00136 0.00098 1.85793 A33 2.02242 -0.00018 0.00000 -0.00250 -0.00600 2.01642 A34 1.89128 -0.00010 0.00000 -0.00407 -0.00294 1.88834 A35 1.91244 -0.00010 0.00000 0.00410 0.00492 1.91736 A36 1.88103 0.00030 0.00000 0.00202 0.00313 1.88416 A37 1.89428 0.00001 0.00000 -0.00286 -0.00178 1.89249 A38 1.85513 0.00010 0.00000 0.00386 0.00343 1.85856 A39 2.14723 0.00068 0.00000 -0.00139 -0.00435 2.14287 A40 2.12196 -0.00046 0.00000 0.00057 0.00203 2.12398 A41 2.01399 -0.00022 0.00000 0.00077 0.00221 2.01620 D1 -0.00809 0.00021 0.00000 -0.00443 -0.00442 -0.01252 D2 3.11990 0.00050 0.00000 -0.00649 -0.00649 3.11342 D3 3.13415 -0.00006 0.00000 -0.00197 -0.00197 3.13217 D4 -0.02104 0.00023 0.00000 -0.00403 -0.00404 -0.02508 D5 0.00570 -0.00011 0.00000 0.00761 0.00761 0.01331 D6 -3.13640 0.00010 0.00000 0.00566 0.00566 -3.13074 D7 0.00690 -0.00022 0.00000 -0.00046 -0.00046 0.00644 D8 3.10250 0.00090 0.00000 -0.02737 -0.02736 3.07514 D9 -3.11955 -0.00054 0.00000 0.00182 0.00181 -3.11774 D10 -0.02395 0.00058 0.00000 -0.02509 -0.02509 -0.04904 D11 -0.00354 0.00016 0.00000 0.00521 0.00521 0.00167 D12 3.12632 0.00036 0.00000 0.00439 0.00439 3.13070 D13 -3.10389 -0.00089 0.00000 0.02935 0.02935 -3.07454 D14 0.02597 -0.00069 0.00000 0.02853 0.02853 0.05449 D15 -1.18660 -0.00183 0.00000 0.03329 0.03329 -1.15331 D16 1.90354 -0.00057 0.00000 0.00319 0.00319 1.90674 D17 -0.00160 -0.00002 0.00000 -0.00789 -0.00789 -0.00949 D18 -3.13381 -0.00018 0.00000 -0.00723 -0.00723 -3.14104 D19 -0.39532 -0.00106 0.00000 -0.13070 -0.13082 -0.52614 D20 -2.32736 -0.00011 0.00000 -0.03351 -0.03012 -2.35748 D21 1.84070 -0.00142 0.00000 -0.11226 -0.11553 1.72517 D22 -1.05325 -0.00134 0.00000 0.05413 0.05623 -0.99703 D23 2.11660 -0.00117 0.00000 0.05420 0.05620 2.17280 D24 0.04847 0.00008 0.00000 0.05924 0.05869 0.10716 D25 -3.06486 0.00026 0.00000 0.05931 0.05867 -3.00620 D26 -3.13266 -0.00040 0.00000 0.05605 0.05559 -3.07707 D27 0.03719 -0.00022 0.00000 0.05612 0.05557 0.09276 D28 1.71753 0.00110 0.00000 0.16013 0.16117 1.87870 D29 -1.43066 0.00071 0.00000 0.14884 0.14968 -1.28098 D30 -0.06995 0.00033 0.00000 -0.00936 -0.00912 -0.07908 D31 3.06505 -0.00006 0.00000 -0.02065 -0.02061 3.04443 D32 3.11263 0.00085 0.00000 -0.00594 -0.00588 3.10675 D33 -0.03555 0.00046 0.00000 -0.01723 -0.01737 -0.05292 D34 0.04674 -0.00044 0.00000 0.01950 0.01987 0.06660 D35 -3.10735 -0.00007 0.00000 0.00292 0.00313 -3.10422 D36 -3.12442 -0.00062 0.00000 0.01946 0.01992 -3.10451 D37 0.00467 -0.00025 0.00000 0.00288 0.00318 0.00786 D38 -0.11164 0.00031 0.00000 -0.13548 -0.13530 -0.24694 D39 2.01340 0.00045 0.00000 -0.13964 -0.13991 1.87349 D40 -2.26685 0.00057 0.00000 -0.13598 -0.13571 -2.40256 D41 3.04174 -0.00004 0.00000 -0.11984 -0.11953 2.92221 D42 -1.11640 0.00010 0.00000 -0.12400 -0.12415 -1.24055 D43 0.88653 0.00022 0.00000 -0.12035 -0.11995 0.76659 D44 0.08539 0.00007 0.00000 0.17113 0.17081 0.25620 D45 2.20128 0.00025 0.00000 0.16893 0.16857 2.36985 D46 -2.06471 0.00026 0.00000 0.17348 0.17367 -1.89104 D47 -2.03204 -0.00013 0.00000 0.17887 0.17897 -1.85307 D48 0.08385 0.00005 0.00000 0.17668 0.17673 0.26058 D49 2.10105 0.00006 0.00000 0.18122 0.18183 2.28288 D50 2.23226 -0.00005 0.00000 0.17746 0.17707 2.40933 D51 -1.93503 0.00014 0.00000 0.17526 0.17483 -1.76020 D52 0.08217 0.00014 0.00000 0.17981 0.17993 0.26209 D53 -0.00024 -0.00037 0.00000 -0.10790 -0.10764 -0.10788 D54 -3.13562 0.00000 0.00000 -0.09725 -0.09681 3.05075 D55 -2.12162 -0.00034 0.00000 -0.10248 -0.10217 -2.22380 D56 1.02619 0.00003 0.00000 -0.09183 -0.09134 0.93484 D57 2.15934 -0.00061 0.00000 -0.10659 -0.10690 2.05244 D58 -0.97604 -0.00024 0.00000 -0.09594 -0.09607 -1.07211 Item Value Threshold Converged? Maximum Force 0.010080 0.000450 NO RMS Force 0.001092 0.000300 NO Maximum Displacement 0.377879 0.001800 NO RMS Displacement 0.109407 0.001200 NO Predicted change in Energy= 1.299414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506808 -0.973850 6.482042 2 6 0 -0.983233 -0.841606 6.431196 3 6 0 -1.318426 0.328524 7.012389 4 6 0 -0.055799 1.002114 7.453391 5 8 0 1.031290 0.178541 7.104055 6 1 0 -1.612166 -1.602571 5.968880 7 1 0 -2.295031 0.809570 7.121358 8 8 0 0.202604 2.055411 8.006857 9 8 0 1.306877 -1.815054 6.118263 10 6 0 -2.298940 1.105830 4.063812 11 6 0 -1.113955 1.258740 3.245417 12 6 0 -0.261760 2.270832 3.474301 13 6 0 -0.424219 3.222695 4.598148 14 6 0 -1.781983 3.202712 5.283482 15 6 0 -2.634297 2.029502 4.978292 16 1 0 -2.934657 0.226957 3.879731 17 1 0 -0.961542 0.539665 2.427529 18 1 0 0.628119 2.430036 2.844799 19 1 0 0.370256 2.982690 5.363307 20 1 0 -1.614057 3.229868 6.398782 21 1 0 -3.578409 1.969496 5.541967 22 1 0 -2.354589 4.135331 5.024105 23 1 0 -0.208805 4.262864 4.231202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496761 0.000000 3 C 2.304110 1.348830 0.000000 4 C 2.272549 2.303111 1.497475 0.000000 5 O 1.410669 2.356213 2.356281 1.407860 0.000000 6 H 2.269069 1.090119 2.214570 3.377933 3.383614 7 H 3.382250 2.218901 1.094092 2.271889 3.385691 8 O 3.405000 3.504515 2.506918 1.217593 2.241520 9 O 1.216581 2.508014 3.505225 3.402335 2.241016 10 C 4.247955 3.335881 3.203079 4.065917 4.603626 11 C 4.252890 3.818080 3.885510 4.346561 4.545107 12 C 4.490564 4.353277 4.172189 4.181533 4.384606 13 C 4.693278 4.493452 3.873550 3.635811 4.202969 14 C 4.911088 4.279224 3.385995 3.539894 4.513824 15 C 4.598688 3.616657 2.960134 3.718910 4.624008 16 H 4.478576 3.385242 3.526481 4.654002 5.111492 17 H 4.570105 4.235296 4.603573 5.127721 5.096243 18 H 4.983040 5.114913 5.057093 4.872968 4.834567 19 H 4.113931 4.194945 3.551861 2.910783 3.366070 20 H 4.709166 4.120181 2.980220 2.916034 4.099496 21 H 5.122112 3.927845 3.156336 4.122881 5.186228 22 H 6.034642 5.350741 4.417996 4.582894 5.607723 23 H 5.744698 5.612070 4.944218 4.586764 5.145174 6 7 8 9 10 6 H 0.000000 7 H 2.759155 0.000000 8 O 4.563723 2.928209 0.000000 9 O 2.930576 4.568216 4.445976 0.000000 10 C 3.381772 3.071868 4.765189 5.074864 0.000000 11 C 3.981528 4.076716 5.003931 4.854058 1.448220 12 C 4.801018 4.423856 4.561371 5.113278 2.419681 13 C 5.154932 3.961023 3.657151 5.539526 2.877710 14 C 4.856887 3.060741 3.559728 5.951125 2.480273 15 C 3.901022 2.489190 4.149805 5.622543 1.342352 16 H 3.075826 3.355102 5.497165 5.212624 1.100200 17 H 4.189709 4.887032 5.897595 4.930715 2.187830 18 H 5.571416 5.427676 5.193096 5.403430 3.436159 19 H 5.032031 3.862247 2.806477 4.946268 3.512250 20 H 4.851525 2.616044 2.695462 5.836247 3.229967 21 H 4.099760 2.342427 4.514325 6.206526 2.137266 22 H 5.862364 3.932265 4.445460 7.071817 3.178543 23 H 6.276327 4.962921 4.392913 6.542123 3.789927 11 12 13 14 15 11 C 0.000000 12 C 1.342742 0.000000 13 C 2.482486 1.481711 0.000000 14 C 2.894650 2.540200 1.521054 0.000000 15 C 2.430714 2.819425 2.540209 1.481891 0.000000 16 H 2.186752 3.389126 3.974025 3.486300 2.132187 17 H 1.099654 2.140646 3.492700 3.990164 3.394719 18 H 2.137112 1.101591 2.193161 3.514654 3.918619 19 H 3.108110 2.115308 1.128831 2.164928 3.175554 20 H 3.752220 3.361702 2.158251 1.128198 2.121216 21 H 3.442797 3.919976 3.522814 2.194261 1.101217 22 H 3.602455 3.202840 2.177309 1.124692 2.124818 23 H 3.288743 2.131641 1.123834 2.169356 3.380689 16 17 18 19 20 16 H 0.000000 17 H 2.469789 0.000000 18 H 4.314859 2.504923 0.000000 19 H 4.551650 4.044855 2.591294 0.000000 20 H 4.136071 4.840849 4.277601 2.251844 0.000000 21 H 2.492768 4.311860 5.018136 4.080495 2.486232 22 H 4.113570 4.648828 4.068655 2.977989 1.804989 23 H 4.882862 4.205004 2.445775 1.804388 2.782124 21 22 23 21 H 0.000000 22 H 2.541015 0.000000 23 H 4.281574 2.291146 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306210 -0.744027 0.116664 2 6 0 -1.516678 -0.762374 -1.154791 3 6 0 -0.922444 0.440426 -1.294429 4 6 0 -1.298342 1.279850 -0.112693 5 8 0 -2.134944 0.517410 0.724475 6 1 0 -1.472176 -1.646614 -1.790794 7 1 0 -0.224001 0.799734 -2.056082 8 8 0 -1.033452 2.411302 0.250875 9 8 0 -3.016927 -1.542573 0.697417 10 6 0 1.776855 -1.247506 -0.941740 11 6 0 1.827876 -1.689638 0.436395 12 6 0 1.988885 -0.796575 1.426078 13 6 0 2.039326 0.665636 1.191851 14 6 0 2.233670 1.091703 -0.255320 15 6 0 2.009481 0.033572 -1.268285 16 1 0 1.581440 -2.007300 -1.713080 17 1 0 1.758090 -2.769979 0.629349 18 1 0 2.065773 -1.109552 2.479470 19 1 0 1.070027 1.103278 1.570253 20 1 0 1.519637 1.937804 -0.472348 21 1 0 2.062359 0.362695 -2.317838 22 1 0 3.270252 1.504782 -0.396019 23 1 0 2.856675 1.109631 1.822575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1677473 0.6047703 0.5290766 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 445.3979906728 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 -0.005339 -0.019133 0.006930 Ang= -2.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.908898801503E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9981 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 -0.000422263 -0.000128455 0.000101761 2 6 0.000712038 -0.001384457 0.001421138 3 6 -0.000175709 0.000712204 -0.000611529 4 6 -0.000057842 -0.000000622 0.000351541 5 8 0.000250073 -0.000348863 0.000882250 6 1 0.000156365 -0.000338011 0.000246213 7 1 0.001726758 -0.001883769 0.002103774 8 8 -0.000033884 0.000046734 -0.000218712 9 8 0.000063873 -0.000004974 -0.000055194 10 6 -0.003789528 -0.000234144 -0.003674577 11 6 0.000084575 0.000809486 0.001167919 12 6 0.000947831 0.000052926 -0.000495963 13 6 0.000289253 0.000146283 0.000132074 14 6 -0.000483110 0.001721574 0.001277099 15 6 0.001226310 0.001238514 -0.000769804 16 1 -0.000137437 -0.000181522 -0.001142211 17 1 -0.000133077 -0.000025228 0.000090741 18 1 -0.000033238 -0.000505512 0.000251021 19 1 -0.000063349 0.000277916 -0.000316878 20 1 -0.000098386 0.000544706 -0.000340462 21 1 0.000262116 -0.000366820 0.000203283 22 1 0.000176646 -0.000139931 -0.000726996 23 1 -0.000468014 -0.000008037 0.000123512 ------------------------------------------------------------------- Cartesian Forces: Max 0.003789528 RMS 0.000939483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013114527 RMS 0.001457752 Search for a saddle point. Step number 103 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 102 103 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00130 0.00187 0.00605 0.00935 0.01089 Eigenvalues --- 0.01528 0.01957 0.02147 0.02813 0.03131 Eigenvalues --- 0.03769 0.03852 0.04089 0.04663 0.04710 Eigenvalues --- 0.05129 0.05652 0.06428 0.06796 0.07677 Eigenvalues --- 0.07990 0.08651 0.09082 0.10279 0.11107 Eigenvalues --- 0.12112 0.12422 0.13802 0.14363 0.15266 Eigenvalues --- 0.16976 0.17807 0.21570 0.23728 0.24154 Eigenvalues --- 0.25156 0.29317 0.31483 0.31841 0.32292 Eigenvalues --- 0.32812 0.33083 0.35851 0.36129 0.36385 Eigenvalues --- 0.36542 0.37275 0.38139 0.39581 0.41218 Eigenvalues --- 0.41667 0.43880 0.45972 0.49446 0.55871 Eigenvalues --- 0.65789 0.74904 0.77929 0.84366 1.18509 Eigenvalues --- 1.20113 1.96644 8.67229 Eigenvectors required to have negative eigenvalues: R10 D49 D47 D52 D50 1 -0.30895 0.23848 0.23626 0.23607 0.23385 D48 D51 D46 D44 D39 1 0.22867 0.22627 0.21868 0.21647 -0.21083 RFO step: Lambda0=2.923469996D-03 Lambda=-1.01799162D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.13084945 RMS(Int)= 0.01435024 Iteration 2 RMS(Cart)= 0.01834557 RMS(Int)= 0.00178907 Iteration 3 RMS(Cart)= 0.00023860 RMS(Int)= 0.00177636 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00177636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82847 -0.00021 0.00000 0.00092 0.00091 2.82938 R2 2.66578 0.00008 0.00000 -0.00039 -0.00046 2.66532 R3 2.29901 0.00006 0.00000 -0.00001 -0.00001 2.29900 R4 2.54892 0.00099 0.00000 0.00016 0.00021 2.54913 R5 2.06003 0.00004 0.00000 -0.00009 -0.00009 2.05993 R6 2.82982 0.00016 0.00000 0.00045 0.00050 2.83032 R7 2.06753 0.00086 0.00000 -0.00129 -0.00129 2.06624 R8 2.66047 0.00010 0.00000 0.00075 0.00072 2.66119 R9 2.30092 -0.00007 0.00000 -0.00022 -0.00022 2.30070 R10 5.80499 0.00453 0.00000 -0.08959 -0.08959 5.71540 R11 2.73674 0.00002 0.00000 0.00476 0.00673 2.74347 R12 2.53668 0.00142 0.00000 0.00507 0.00690 2.54358 R13 2.07908 0.00042 0.00000 -0.00141 -0.00141 2.07766 R14 2.53741 0.00042 0.00000 0.00052 0.00073 2.53814 R15 2.07805 -0.00007 0.00000 -0.00087 -0.00087 2.07717 R16 2.80003 0.00034 0.00000 0.00016 -0.00150 2.79853 R17 2.08171 -0.00024 0.00000 -0.00128 -0.00128 2.08042 R18 2.87438 0.00007 0.00000 -0.00294 -0.00496 2.86942 R19 2.13318 -0.00032 0.00000 0.00001 0.00001 2.13319 R20 2.12374 -0.00014 0.00000 -0.00333 -0.00333 2.12041 R21 2.80037 0.00140 0.00000 0.00179 0.00173 2.80210 R22 2.13198 -0.00034 0.00000 -0.00067 -0.00067 2.13131 R23 2.12536 -0.00004 0.00000 -0.00061 -0.00061 2.12475 R24 2.08100 -0.00010 0.00000 0.00032 0.00032 2.08132 A1 1.88907 0.00014 0.00000 -0.00025 -0.00028 1.88880 A2 2.35409 -0.00004 0.00000 -0.00083 -0.00083 2.35326 A3 2.04002 -0.00010 0.00000 0.00106 0.00106 2.04108 A4 1.88536 0.00008 0.00000 0.00007 0.00016 1.88552 A5 2.12596 -0.00029 0.00000 0.00117 0.00112 2.12707 A6 2.27174 0.00022 0.00000 -0.00118 -0.00123 2.27051 A7 1.88345 -0.00042 0.00000 0.00002 -0.00014 1.88331 A8 2.27334 0.00159 0.00000 0.00110 0.00070 2.27404 A9 2.12413 -0.00106 0.00000 -0.00405 -0.00443 2.11970 A10 1.89110 0.00027 0.00000 -0.00031 -0.00023 1.89087 A11 2.34890 -0.00017 0.00000 0.00035 0.00031 2.34921 A12 2.04313 -0.00009 0.00000 -0.00005 -0.00009 2.04304 A13 1.87570 -0.00006 0.00000 0.00034 0.00030 1.87600 A14 1.51517 0.01311 0.00000 -0.09505 -0.09505 1.42013 A15 2.17926 -0.00167 0.00000 0.16077 0.16711 2.34637 A16 0.91297 0.00316 0.00000 0.06303 0.06472 0.97769 A17 1.66115 -0.00040 0.00000 -0.17453 -0.17314 1.48801 A18 2.11384 -0.00208 0.00000 -0.01997 -0.02381 2.09002 A19 2.05171 0.00057 0.00000 0.00840 0.01173 2.06343 A20 2.11683 0.00148 0.00000 0.01094 0.01139 2.12823 A21 2.09736 0.00126 0.00000 0.00493 0.00311 2.10047 A22 2.05406 -0.00076 0.00000 -0.00295 -0.00210 2.05196 A23 2.13141 -0.00050 0.00000 -0.00238 -0.00152 2.12988 A24 2.14590 0.00016 0.00000 -0.01290 -0.01824 2.12766 A25 2.12259 -0.00036 0.00000 0.00503 0.00765 2.13024 A26 2.01436 0.00021 0.00000 0.00744 0.01003 2.02439 A27 2.01659 -0.00020 0.00000 -0.02135 -0.02938 1.98721 A28 1.87588 0.00023 0.00000 -0.00712 -0.00510 1.87078 A29 1.90277 0.00009 0.00000 0.02369 0.02654 1.92932 A30 1.89658 0.00010 0.00000 0.00232 0.00382 1.90040 A31 1.90750 -0.00018 0.00000 0.00377 0.00662 1.91412 A32 1.85793 -0.00001 0.00000 -0.00015 -0.00115 1.85678 A33 2.01642 -0.00045 0.00000 -0.01257 -0.01902 1.99739 A34 1.88834 -0.00003 0.00000 -0.00300 -0.00120 1.88714 A35 1.91736 -0.00006 0.00000 0.00551 0.00719 1.92454 A36 1.88416 0.00041 0.00000 0.00005 0.00212 1.88628 A37 1.89249 0.00014 0.00000 0.00097 0.00284 1.89533 A38 1.85856 0.00004 0.00000 0.01085 0.01004 1.86860 A39 2.14287 0.00129 0.00000 0.00206 -0.00010 2.14277 A40 2.12398 -0.00081 0.00000 -0.00583 -0.00475 2.11923 A41 2.01620 -0.00049 0.00000 0.00370 0.00477 2.02097 D1 -0.01252 0.00030 0.00000 -0.00543 -0.00544 -0.01795 D2 3.11342 0.00068 0.00000 -0.00251 -0.00253 3.11089 D3 3.13217 -0.00010 0.00000 0.00347 0.00347 3.13565 D4 -0.02508 0.00028 0.00000 0.00639 0.00638 -0.01870 D5 0.01331 -0.00020 0.00000 0.00966 0.00967 0.02298 D6 -3.13074 0.00012 0.00000 0.00259 0.00258 -3.12816 D7 0.00644 -0.00028 0.00000 -0.00087 -0.00087 0.00557 D8 3.07514 0.00140 0.00000 -0.04802 -0.04809 3.02705 D9 -3.11774 -0.00069 0.00000 -0.00415 -0.00413 -3.12186 D10 -0.04904 0.00099 0.00000 -0.05130 -0.05134 -0.10039 D11 0.00167 0.00017 0.00000 0.00690 0.00691 0.00858 D12 3.13070 0.00054 0.00000 0.00584 0.00587 3.13658 D13 -3.07454 -0.00147 0.00000 0.04896 0.04887 -3.02567 D14 0.05449 -0.00110 0.00000 0.04789 0.04783 0.10233 D15 -1.15331 -0.00273 0.00000 -0.01967 -0.01970 -1.17301 D16 1.90674 -0.00081 0.00000 -0.07223 -0.07221 1.83453 D17 -0.00949 0.00003 0.00000 -0.01018 -0.01020 -0.01969 D18 -3.14104 -0.00027 0.00000 -0.00933 -0.00937 3.13277 D19 -0.52614 -0.00055 0.00000 -0.04234 -0.03546 -0.56160 D20 -2.35748 -0.00038 0.00000 0.05114 0.04700 -2.31048 D21 1.72517 -0.00129 0.00000 -0.09045 -0.09320 1.63197 D22 -0.99703 -0.00207 0.00000 -0.02815 -0.02598 -1.02301 D23 2.17280 -0.00188 0.00000 -0.01247 -0.01022 2.16258 D24 0.10716 0.00039 0.00000 0.09408 0.09241 0.19957 D25 -3.00620 0.00058 0.00000 0.10976 0.10817 -2.89803 D26 -3.07707 -0.00041 0.00000 0.07777 0.07732 -2.99975 D27 0.09276 -0.00022 0.00000 0.09345 0.09307 0.18583 D28 1.87870 0.00034 0.00000 0.18309 0.18197 2.06067 D29 -1.28098 -0.00007 0.00000 0.17802 0.17689 -1.10409 D30 -0.07908 0.00024 0.00000 -0.06014 -0.05871 -0.13779 D31 3.04443 -0.00017 0.00000 -0.06521 -0.06379 2.98064 D32 3.10675 0.00110 0.00000 -0.04312 -0.04300 3.06375 D33 -0.05292 0.00068 0.00000 -0.04819 -0.04809 -0.10101 D34 0.06660 -0.00078 0.00000 0.05302 0.05310 0.11971 D35 -3.10422 -0.00025 0.00000 0.03477 0.03510 -3.06912 D36 -3.10451 -0.00098 0.00000 0.03663 0.03662 -3.06789 D37 0.00786 -0.00045 0.00000 0.01837 0.01862 0.02648 D38 -0.24694 0.00036 0.00000 -0.21564 -0.21487 -0.46181 D39 1.87349 0.00052 0.00000 -0.23214 -0.23251 1.64098 D40 -2.40256 0.00068 0.00000 -0.22404 -0.22297 -2.62553 D41 2.92221 -0.00014 0.00000 -0.19841 -0.19790 2.72431 D42 -1.24055 0.00003 0.00000 -0.21492 -0.21553 -1.45608 D43 0.76659 0.00019 0.00000 -0.20681 -0.20600 0.56059 D44 0.25620 0.00013 0.00000 0.23221 0.23135 0.48755 D45 2.36985 0.00033 0.00000 0.22156 0.22064 2.59049 D46 -1.89104 0.00033 0.00000 0.23580 0.23591 -1.65513 D47 -1.85307 -0.00010 0.00000 0.25420 0.25453 -1.59854 D48 0.26058 0.00010 0.00000 0.24355 0.24382 0.50440 D49 2.28288 0.00010 0.00000 0.25779 0.25908 2.54196 D50 2.40933 -0.00005 0.00000 0.25105 0.25012 2.65945 D51 -1.76020 0.00015 0.00000 0.24040 0.23941 -1.52079 D52 0.26209 0.00015 0.00000 0.25464 0.25468 0.51677 D53 -0.10788 -0.00044 0.00000 -0.10709 -0.10675 -0.21464 D54 3.05075 -0.00005 0.00000 -0.10221 -0.10185 2.94891 D55 -2.22380 -0.00041 0.00000 -0.09484 -0.09426 -2.31806 D56 0.93484 -0.00002 0.00000 -0.08996 -0.08936 0.84548 D57 2.05244 -0.00073 0.00000 -0.10808 -0.10866 1.94378 D58 -1.07211 -0.00034 0.00000 -0.10321 -0.10375 -1.17586 Item Value Threshold Converged? Maximum Force 0.013115 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.519435 0.001800 NO RMS Displacement 0.132519 0.001200 NO Predicted change in Energy= 2.358173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445815 -0.958996 6.392143 2 6 0 -1.049402 -0.891565 6.431008 3 6 0 -1.399736 0.247155 7.063641 4 6 0 -0.143065 0.963882 7.451338 5 8 0 0.955814 0.202335 7.009004 6 1 0 -1.672332 -1.668091 5.986917 7 1 0 -2.383559 0.701887 7.208048 8 8 0 0.102569 2.010056 8.023554 9 8 0 1.257538 -1.753391 5.956134 10 6 0 -2.162364 1.040695 4.210774 11 6 0 -1.060891 1.263050 3.291544 12 6 0 -0.270814 2.340721 3.427166 13 6 0 -0.386827 3.255427 4.586030 14 6 0 -1.769202 3.279104 5.213814 15 6 0 -2.537684 2.021204 5.053069 16 1 0 -2.701504 0.084155 4.154604 17 1 0 -0.932050 0.545478 2.468916 18 1 0 0.529566 2.572669 2.707722 19 1 0 0.359753 2.910520 5.359287 20 1 0 -1.649921 3.477687 6.317609 21 1 0 -3.457302 1.941328 5.653877 22 1 0 -2.375084 4.126061 4.789813 23 1 0 -0.085231 4.296925 4.297295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497241 0.000000 3 C 2.304728 1.348941 0.000000 4 C 2.272913 2.303302 1.497741 0.000000 5 O 1.410428 2.356180 2.356611 1.408243 0.000000 6 H 2.270148 1.090070 2.214003 3.377939 3.383830 7 H 3.380768 2.218750 1.093408 2.268842 3.382393 8 O 3.405083 3.504660 2.507224 1.217476 2.241695 9 O 1.216578 2.508032 3.505691 3.403072 2.241525 10 C 3.944583 3.146705 3.057802 3.818995 4.272701 11 C 4.101386 3.807720 3.921170 4.270339 4.360244 12 C 4.493638 4.480730 4.345277 4.255111 4.348204 13 C 4.660118 4.586991 4.026691 3.677035 4.122482 14 C 4.925064 4.403879 3.570865 3.607089 4.484967 15 C 4.424475 3.549356 2.912829 3.550187 4.397556 16 H 4.000046 2.977161 3.191185 4.264738 4.640856 17 H 4.421953 4.216283 4.628091 5.061827 4.928912 18 H 5.104373 5.325121 5.301344 5.053961 4.929624 19 H 4.005915 4.194061 3.618582 2.901534 3.226627 20 H 4.907324 4.411785 3.324980 3.142479 4.242148 21 H 4.918459 3.798315 3.015167 3.894924 4.933159 22 H 6.031811 5.443117 4.600816 4.697340 5.604937 23 H 5.682878 5.692344 5.077521 4.589173 5.020240 6 7 8 9 10 6 H 0.000000 7 H 2.759311 0.000000 8 O 4.563653 2.925267 0.000000 9 O 2.931274 4.566538 4.446540 0.000000 10 C 3.276024 3.024462 4.539480 4.748571 0.000000 11 C 4.028707 4.171734 4.929866 4.644790 1.451782 12 C 4.958543 4.630824 4.623369 5.049088 2.425298 13 C 5.277882 4.169231 3.688771 5.446961 2.863283 14 C 5.008174 3.316090 3.606750 5.919308 2.484179 15 C 3.902794 2.531460 3.974273 5.428334 1.346003 16 H 2.736226 3.131486 5.151767 4.721875 1.099452 17 H 4.221876 4.958903 5.836903 4.715908 2.189288 18 H 5.795301 5.677944 5.362549 5.458655 3.442760 19 H 5.048462 3.977655 2.824057 4.786889 3.343113 20 H 5.156442 3.006023 2.852264 5.995679 3.261945 21 H 4.040413 2.259333 4.277005 5.997668 2.137884 22 H 5.958113 4.192004 4.590569 7.008866 3.146430 23 H 6.399619 5.165181 4.376076 6.415692 3.863289 11 12 13 14 15 11 C 0.000000 12 C 1.343127 0.000000 13 C 2.469742 1.480916 0.000000 14 C 2.874249 2.513532 1.518432 0.000000 15 C 2.420472 2.807908 2.523414 1.482807 0.000000 16 H 2.196879 3.395513 3.949789 3.492681 2.141550 17 H 1.099193 2.139713 3.481848 3.963332 3.381372 18 H 2.141378 1.100912 2.198630 3.473310 3.900357 19 H 3.001325 2.110777 1.128835 2.165518 3.046275 20 H 3.795873 3.398425 2.154802 1.127841 2.123329 21 H 3.432705 3.907871 3.506419 2.198405 1.101385 22 H 3.488373 3.077693 2.180068 1.124369 2.127478 23 H 3.341833 2.149023 1.122072 2.170651 3.429959 16 17 18 19 20 16 H 0.000000 17 H 2.487033 0.000000 18 H 4.327353 2.510548 0.000000 19 H 4.337153 3.951762 2.678391 0.000000 20 H 4.159385 4.891383 4.312830 2.297575 0.000000 21 H 2.503625 4.297589 4.997352 3.949180 2.463243 22 H 4.104515 4.504385 3.896808 3.046502 1.811191 23 H 4.961117 4.258336 2.424412 1.802209 2.683482 21 22 23 21 H 0.000000 22 H 2.586670 0.000000 23 H 4.331283 2.348445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251867 -0.720994 0.158099 2 6 0 -1.624636 -0.626904 -1.198168 3 6 0 -1.037091 0.582781 -1.303497 4 6 0 -1.255578 1.314576 -0.015099 5 8 0 -1.985298 0.478003 0.851390 6 1 0 -1.671247 -1.449250 -1.912190 7 1 0 -0.400627 0.993491 -2.092021 8 8 0 -0.938933 2.410692 0.409769 9 8 0 -2.893077 -1.568949 0.749608 10 6 0 1.476671 -1.140988 -1.059006 11 6 0 1.720866 -1.736713 0.242205 12 6 0 2.092164 -0.970069 1.280657 13 6 0 2.123073 0.507801 1.190893 14 6 0 2.334800 1.033249 -0.217905 15 6 0 1.840961 0.134256 -1.288722 16 1 0 1.044920 -1.773627 -1.847775 17 1 0 1.631623 -2.829034 0.326444 18 1 0 2.349345 -1.399302 2.261281 19 1 0 1.132088 0.886237 1.576904 20 1 0 1.792897 2.018058 -0.310200 21 1 0 1.808301 0.567335 -2.300861 22 1 0 3.425591 1.238846 -0.397099 23 1 0 2.909394 0.927298 1.872631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1600708 0.6237821 0.5467764 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 447.1618392531 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998875 -0.038723 -0.024033 0.013071 Ang= -5.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.886229729750E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9981 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 -0.000854567 0.000030263 -0.000047532 2 6 0.000964065 -0.002249794 0.002593945 3 6 0.000361215 0.002341463 -0.003253051 4 6 0.000247565 -0.000273795 0.000464887 5 8 0.000206204 -0.000560969 0.001438369 6 1 0.000301302 -0.000268731 -0.000009151 7 1 0.001297490 -0.002859238 0.003734347 8 8 0.000083376 -0.000001142 -0.000212250 9 8 0.000075112 -0.000051725 0.000151856 10 6 -0.001614519 0.006217101 -0.003525040 11 6 -0.000697397 -0.001589276 0.000667672 12 6 0.002099624 -0.000422569 -0.001434753 13 6 0.000408931 0.000573481 0.000691970 14 6 -0.001979823 0.001627838 0.002368574 15 6 -0.000360107 -0.002593605 -0.001267268 16 1 -0.000319314 0.000486368 -0.001623307 17 1 -0.000319034 -0.000279839 -0.000171304 18 1 0.000194036 -0.001184690 0.000414093 19 1 0.000111370 0.000350959 0.000323125 20 1 -0.000419578 0.000996135 -0.001024379 21 1 0.000889751 -0.000133203 0.000796113 22 1 0.000355407 -0.000110389 -0.000425071 23 1 -0.001031108 -0.000044642 -0.000651843 ------------------------------------------------------------------- Cartesian Forces: Max 0.006217101 RMS 0.001486112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016088421 RMS 0.001768052 Search for a saddle point. Step number 104 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 103 104 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00110 0.00184 0.00619 0.00898 0.01094 Eigenvalues --- 0.01525 0.01949 0.02144 0.02793 0.03105 Eigenvalues --- 0.03732 0.03811 0.04064 0.04661 0.04710 Eigenvalues --- 0.05057 0.05649 0.06403 0.06764 0.07610 Eigenvalues --- 0.07981 0.08625 0.09026 0.10255 0.11101 Eigenvalues --- 0.12110 0.12411 0.13791 0.14297 0.15231 Eigenvalues --- 0.16947 0.17788 0.21320 0.23561 0.24076 Eigenvalues --- 0.25144 0.29318 0.31483 0.31823 0.32293 Eigenvalues --- 0.32817 0.33068 0.35834 0.36124 0.36384 Eigenvalues --- 0.36458 0.37249 0.38142 0.39550 0.41244 Eigenvalues --- 0.41629 0.43812 0.45997 0.49410 0.55817 Eigenvalues --- 0.65500 0.74814 0.77890 0.84295 1.18505 Eigenvalues --- 1.20113 1.95158 8.68326 Eigenvectors required to have negative eigenvalues: D49 D52 D48 D47 D51 1 -0.25201 -0.24625 -0.23922 -0.23539 -0.23346 D46 D50 D28 D45 D44 1 -0.23290 -0.22963 -0.22429 -0.22010 -0.21627 RFO step: Lambda0=3.220742044D-03 Lambda=-1.69025406D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.10993180 RMS(Int)= 0.00450377 Iteration 2 RMS(Cart)= 0.00873063 RMS(Int)= 0.00087110 Iteration 3 RMS(Cart)= 0.00002800 RMS(Int)= 0.00087096 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82938 -0.00059 0.00000 0.00060 0.00060 2.82998 R2 2.66532 -0.00003 0.00000 0.00027 0.00027 2.66559 R3 2.29900 0.00003 0.00000 -0.00006 -0.00006 2.29894 R4 2.54913 0.00114 0.00000 0.00051 0.00051 2.54964 R5 2.05993 0.00002 0.00000 -0.00041 -0.00041 2.05952 R6 2.83032 0.00039 0.00000 0.00259 0.00259 2.83291 R7 2.06624 0.00153 0.00000 -0.00362 -0.00362 2.06262 R8 2.66119 -0.00018 0.00000 -0.00038 -0.00038 2.66081 R9 2.30070 -0.00008 0.00000 -0.00027 -0.00027 2.30043 R10 5.71540 0.00506 0.00000 0.18317 0.18317 5.89857 R11 2.74347 -0.00097 0.00000 -0.00231 -0.00179 2.74168 R12 2.54358 -0.00060 0.00000 -0.00306 -0.00287 2.54071 R13 2.07766 -0.00018 0.00000 -0.00142 -0.00142 2.07625 R14 2.53814 0.00020 0.00000 0.00339 0.00384 2.54198 R15 2.07717 0.00027 0.00000 -0.00088 -0.00088 2.07630 R16 2.79853 0.00183 0.00000 0.00744 0.00743 2.80596 R17 2.08042 -0.00038 0.00000 -0.00261 -0.00261 2.07781 R18 2.86942 0.00137 0.00000 0.00255 0.00185 2.87127 R19 2.13319 0.00019 0.00000 -0.00024 -0.00024 2.13295 R20 2.12041 -0.00015 0.00000 -0.00295 -0.00295 2.11745 R21 2.80210 0.00126 0.00000 0.00424 0.00387 2.80597 R22 2.13131 -0.00087 0.00000 -0.00390 -0.00390 2.12741 R23 2.12475 -0.00011 0.00000 -0.00005 -0.00005 2.12470 R24 2.08132 -0.00030 0.00000 -0.00151 -0.00151 2.07980 A1 1.88880 0.00027 0.00000 0.00175 0.00175 1.89054 A2 2.35326 -0.00005 0.00000 -0.00086 -0.00087 2.35239 A3 2.04108 -0.00022 0.00000 -0.00090 -0.00090 2.04017 A4 1.88552 0.00011 0.00000 -0.00122 -0.00123 1.88429 A5 2.12707 -0.00044 0.00000 -0.00182 -0.00182 2.12525 A6 2.27051 0.00033 0.00000 0.00311 0.00311 2.27361 A7 1.88331 -0.00062 0.00000 0.00013 0.00013 1.88344 A8 2.27404 0.00154 0.00000 -0.00123 -0.00123 2.27281 A9 2.11970 -0.00062 0.00000 0.00137 0.00137 2.12107 A10 1.89087 0.00031 0.00000 0.00023 0.00023 1.89110 A11 2.34921 -0.00004 0.00000 -0.00124 -0.00124 2.34797 A12 2.04304 -0.00027 0.00000 0.00097 0.00097 2.04401 A13 1.87600 -0.00007 0.00000 -0.00088 -0.00088 1.87512 A14 1.42013 0.01609 0.00000 -0.12503 -0.12503 1.29510 A15 2.34637 -0.00111 0.00000 0.14050 0.14030 2.48667 A16 0.97769 0.00185 0.00000 -0.00223 -0.00027 0.97742 A17 1.48801 -0.00001 0.00000 -0.11861 -0.11529 1.37272 A18 2.09002 0.00044 0.00000 0.00758 0.00687 2.09689 A19 2.06343 -0.00072 0.00000 0.00148 0.00434 2.06777 A20 2.12823 0.00025 0.00000 -0.00786 -0.01025 2.11797 A21 2.10047 0.00039 0.00000 -0.00422 -0.00500 2.09547 A22 2.05196 -0.00050 0.00000 -0.00022 0.00015 2.05210 A23 2.12988 0.00010 0.00000 0.00481 0.00518 2.13506 A24 2.12766 -0.00053 0.00000 -0.01723 -0.01851 2.10915 A25 2.13024 -0.00043 0.00000 0.00701 0.00762 2.13787 A26 2.02439 0.00099 0.00000 0.01074 0.01133 2.03573 A27 1.98721 0.00047 0.00000 -0.01325 -0.01601 1.97120 A28 1.87078 0.00037 0.00000 0.00108 0.00185 1.87263 A29 1.92932 -0.00046 0.00000 0.01058 0.01138 1.94069 A30 1.90040 -0.00058 0.00000 -0.00590 -0.00550 1.89489 A31 1.91412 -0.00014 0.00000 0.00319 0.00431 1.91843 A32 1.85678 0.00035 0.00000 0.00517 0.00480 1.86159 A33 1.99739 -0.00130 0.00000 -0.01899 -0.02203 1.97536 A34 1.88714 -0.00005 0.00000 0.00326 0.00451 1.89165 A35 1.92454 0.00044 0.00000 0.00039 0.00071 1.92526 A36 1.88628 0.00106 0.00000 0.01495 0.01579 1.90207 A37 1.89533 0.00026 0.00000 -0.00419 -0.00328 1.89205 A38 1.86860 -0.00035 0.00000 0.00659 0.00619 1.87479 A39 2.14277 0.00070 0.00000 -0.01372 -0.01564 2.12713 A40 2.11923 0.00001 0.00000 0.00965 0.01060 2.12984 A41 2.02097 -0.00071 0.00000 0.00384 0.00476 2.02573 D1 -0.01795 0.00051 0.00000 0.00169 0.00169 -0.01626 D2 3.11089 0.00100 0.00000 0.00724 0.00723 3.11812 D3 3.13565 -0.00027 0.00000 0.00364 0.00364 3.13929 D4 -0.01870 0.00022 0.00000 0.00919 0.00919 -0.00951 D5 0.02298 -0.00036 0.00000 -0.00007 -0.00007 0.02291 D6 -3.12816 0.00026 0.00000 -0.00162 -0.00163 -3.12979 D7 0.00557 -0.00044 0.00000 -0.00250 -0.00250 0.00307 D8 3.02705 0.00240 0.00000 0.00029 0.00029 3.02734 D9 -3.12186 -0.00097 0.00000 -0.00861 -0.00862 -3.13049 D10 -0.10039 0.00187 0.00000 -0.00583 -0.00583 -0.10622 D11 0.00858 0.00023 0.00000 0.00252 0.00252 0.01110 D12 3.13658 0.00100 0.00000 -0.00060 -0.00060 3.13598 D13 -3.02567 -0.00249 0.00000 0.00023 0.00023 -3.02544 D14 0.10233 -0.00172 0.00000 -0.00289 -0.00289 0.09944 D15 -1.17301 -0.00354 0.00000 -0.07237 -0.07237 -1.24538 D16 1.83453 -0.00034 0.00000 -0.06936 -0.06936 1.76517 D17 -0.01969 0.00010 0.00000 -0.00139 -0.00139 -0.02108 D18 3.13277 -0.00052 0.00000 0.00112 0.00112 3.13390 D19 -0.56160 0.00077 0.00000 -0.02290 -0.02054 -0.58213 D20 -2.31048 -0.00206 0.00000 0.03919 0.04106 -2.26942 D21 1.63197 -0.00101 0.00000 -0.07218 -0.07641 1.55556 D22 -1.02301 -0.00243 0.00000 0.00991 0.01048 -1.01253 D23 2.16258 -0.00227 0.00000 0.00049 0.00111 2.16368 D24 0.19957 0.00029 0.00000 0.04848 0.04827 0.24784 D25 -2.89803 0.00045 0.00000 0.03906 0.03890 -2.85913 D26 -2.99975 -0.00036 0.00000 0.07120 0.07091 -2.92885 D27 0.18583 -0.00020 0.00000 0.06177 0.06153 0.24736 D28 2.06067 -0.00019 0.00000 0.19519 0.19525 2.25592 D29 -1.10409 -0.00077 0.00000 0.18317 0.18331 -0.92078 D30 -0.13779 0.00094 0.00000 0.02669 0.02691 -0.11088 D31 2.98064 0.00036 0.00000 0.01467 0.01496 2.99561 D32 3.06375 0.00165 0.00000 0.00276 0.00309 3.06684 D33 -0.10101 0.00107 0.00000 -0.00926 -0.00885 -0.10986 D34 0.11971 -0.00134 0.00000 -0.01500 -0.01498 0.10473 D35 -3.06912 -0.00049 0.00000 -0.00110 -0.00087 -3.06998 D36 -3.06789 -0.00151 0.00000 -0.00529 -0.00529 -3.07318 D37 0.02648 -0.00067 0.00000 0.00862 0.00882 0.03529 D38 -0.46181 0.00097 0.00000 -0.08354 -0.08304 -0.54485 D39 1.64098 0.00079 0.00000 -0.09841 -0.09840 1.54258 D40 -2.62553 0.00117 0.00000 -0.08614 -0.08557 -2.71110 D41 2.72431 0.00021 0.00000 -0.09661 -0.09632 2.62800 D42 -1.45608 0.00003 0.00000 -0.11149 -0.11168 -1.56776 D43 0.56059 0.00041 0.00000 -0.09922 -0.09885 0.46174 D44 0.48755 -0.00002 0.00000 0.14633 0.14628 0.63383 D45 2.59049 0.00044 0.00000 0.15544 0.15529 2.74579 D46 -1.65513 0.00024 0.00000 0.16545 0.16578 -1.48936 D47 -1.59854 -0.00039 0.00000 0.15763 0.15781 -1.44073 D48 0.50440 0.00008 0.00000 0.16675 0.16683 0.67123 D49 2.54196 -0.00013 0.00000 0.17676 0.17731 2.71927 D50 2.65945 -0.00039 0.00000 0.15300 0.15279 2.81224 D51 -1.52079 0.00007 0.00000 0.16212 0.16181 -1.35898 D52 0.51677 -0.00013 0.00000 0.17213 0.17229 0.68906 D53 -0.21464 -0.00101 0.00000 -0.12334 -0.12273 -0.33736 D54 2.94891 -0.00046 0.00000 -0.11204 -0.11155 2.83736 D55 -2.31806 -0.00086 0.00000 -0.12598 -0.12536 -2.44342 D56 0.84548 -0.00032 0.00000 -0.11468 -0.11418 0.73130 D57 1.94378 -0.00115 0.00000 -0.13949 -0.13942 1.80436 D58 -1.17586 -0.00061 0.00000 -0.12818 -0.12824 -1.30410 Item Value Threshold Converged? Maximum Force 0.016088 0.000450 NO RMS Force 0.001768 0.000300 NO Maximum Displacement 0.396819 0.001800 NO RMS Displacement 0.110326 0.001200 NO Predicted change in Energy= 1.388098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360935 -0.938126 6.314371 2 6 0 -1.129248 -0.932032 6.462700 3 6 0 -1.476383 0.188040 7.130015 4 6 0 -0.222229 0.950762 7.434453 5 8 0 0.870080 0.237446 6.904716 6 1 0 -1.749062 -1.733805 6.061743 7 1 0 -2.462783 0.600497 7.349674 8 8 0 0.022201 2.001904 7.997712 9 8 0 1.168828 -1.695018 5.809985 10 6 0 -2.031328 1.015243 4.286194 11 6 0 -1.007123 1.284310 3.294462 12 6 0 -0.252343 2.393720 3.389174 13 6 0 -0.358721 3.288428 4.569409 14 6 0 -1.752300 3.307379 5.174541 15 6 0 -2.427826 1.985914 5.127759 16 1 0 -2.491517 0.017768 4.306637 17 1 0 -0.903844 0.572490 2.463889 18 1 0 0.488944 2.670696 2.625797 19 1 0 0.365373 2.906401 5.346407 20 1 0 -1.669047 3.638268 6.247366 21 1 0 -3.291128 1.860087 5.798701 22 1 0 -2.399405 4.055988 4.640704 23 1 0 -0.037989 4.331935 4.316897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497560 0.000000 3 C 2.304184 1.349212 0.000000 4 C 2.272127 2.304757 1.499110 0.000000 5 O 1.410568 2.358043 2.357772 1.408041 0.000000 6 H 2.269145 1.089851 2.215638 3.379713 3.384721 7 H 3.378254 2.216683 1.091492 2.269351 3.381977 8 O 3.404725 3.505721 2.507739 1.217335 2.242064 9 O 1.216545 2.507856 3.505072 3.402071 2.241005 10 C 3.694872 3.056601 3.013228 3.631602 3.984946 11 C 3.991322 3.868439 4.016649 4.226918 4.201636 12 C 4.475945 4.612608 4.511893 4.295034 4.274153 13 C 4.628883 4.689408 4.173520 3.700242 4.033869 14 C 4.877426 4.474389 3.691921 3.605823 4.392593 15 C 4.211323 3.461616 2.854228 3.355150 4.134114 16 H 3.616796 2.721490 3.005154 3.975347 4.254246 17 H 4.325256 4.278421 4.716814 5.031322 4.793746 18 H 5.161934 5.506363 5.505822 5.156270 4.937117 19 H 3.964513 4.267736 3.736684 2.920571 3.131514 20 H 5.006865 4.607103 3.566547 3.274927 4.294749 21 H 4.629630 3.593125 2.803825 3.594537 4.601291 22 H 5.946580 5.460158 4.691445 4.710367 5.513307 23 H 5.650007 5.788322 5.210995 4.602763 4.928107 6 7 8 9 10 6 H 0.000000 7 H 2.759915 0.000000 8 O 4.565181 2.925584 0.000000 9 O 2.928988 4.563840 4.446137 0.000000 10 C 3.284740 3.121390 4.354980 4.461889 0.000000 11 C 4.161410 4.362486 4.867752 4.465312 1.450836 12 C 5.139967 4.877218 4.633305 4.959620 2.422732 13 C 5.420603 4.402490 3.681509 5.357907 2.836405 14 C 5.118660 3.544460 3.580979 5.827586 2.474046 15 C 3.894786 2.618684 3.773529 5.191398 1.344486 16 H 2.588367 3.098463 4.886677 4.311823 1.098703 17 H 4.356368 5.128545 5.789990 4.542458 2.188161 18 H 6.017810 5.942511 5.433471 5.446169 3.442270 19 H 5.149180 4.162780 2.822287 4.693985 3.231827 20 H 5.375875 3.327634 2.932869 6.057126 3.295102 21 H 3.919594 2.162924 3.979185 5.703517 2.142086 22 H 5.997000 4.391236 4.620925 6.868303 3.083389 23 H 6.539531 5.385257 4.356726 6.325336 3.869727 11 12 13 14 15 11 C 0.000000 12 C 1.345160 0.000000 13 C 2.462195 1.484847 0.000000 14 C 2.860558 2.504432 1.519409 0.000000 15 C 2.423143 2.814553 2.507886 1.484855 0.000000 16 H 2.198193 3.391281 3.913449 3.481557 2.133518 17 H 1.098730 2.144175 3.479467 3.942985 3.378830 18 H 2.146485 1.099531 2.208565 3.453207 3.903369 19 H 2.953879 2.115460 1.128709 2.162143 2.949079 20 H 3.833914 3.424209 2.157517 1.125776 2.135307 21 H 3.437937 3.914690 3.485732 2.202776 1.100584 22 H 3.381274 2.989873 2.181427 1.124341 2.126791 23 H 3.357471 2.159466 1.120508 2.173506 3.445669 16 17 18 19 20 16 H 0.000000 17 H 2.494823 0.000000 18 H 4.329712 2.523597 0.000000 19 H 4.193703 3.920072 2.733596 0.000000 20 H 4.189380 4.929425 4.325377 2.342269 0.000000 21 H 2.501954 4.298605 5.001335 3.830058 2.448341 22 H 4.053062 4.371497 3.784369 3.076291 1.813636 23 H 4.963058 4.279810 2.428414 1.804089 2.620732 21 22 23 21 H 0.000000 22 H 2.637823 0.000000 23 H 4.346112 2.399434 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.182036 -0.732573 0.190690 2 6 0 -1.750505 -0.476539 -1.220307 3 6 0 -1.181086 0.745775 -1.265968 4 6 0 -1.219515 1.324272 0.116492 5 8 0 -1.821448 0.383650 0.974097 6 1 0 -1.903735 -1.212225 -2.009651 7 1 0 -0.661415 1.251216 -2.081949 8 8 0 -0.844952 2.369716 0.615144 9 8 0 -2.733178 -1.652768 0.764682 10 6 0 1.255842 -1.021424 -1.132048 11 6 0 1.672793 -1.757370 0.046705 12 6 0 2.184055 -1.102069 1.104366 13 6 0 2.208966 0.382117 1.141016 14 6 0 2.354854 1.006200 -0.236606 15 6 0 1.631184 0.259116 -1.296304 16 1 0 0.660534 -1.544708 -1.892923 17 1 0 1.584387 -2.852223 0.020463 18 1 0 2.573131 -1.623690 1.990650 19 1 0 1.230408 0.723174 1.588326 20 1 0 1.956955 2.058437 -0.193646 21 1 0 1.449448 0.804898 -2.234590 22 1 0 3.440076 1.068234 -0.523987 23 1 0 3.019532 0.757069 1.817723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1570214 0.6457474 0.5640550 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 449.2778668626 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998700 -0.042103 -0.028350 0.004782 Ang= -5.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.871330541905E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9981 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 -0.000509687 -0.000071270 -0.000111982 2 6 0.001943372 -0.002205449 0.003368103 3 6 0.001249868 0.001844500 -0.003256410 4 6 -0.000334964 -0.000409739 0.000093433 5 8 -0.000332185 -0.000856482 0.001665010 6 1 0.000115799 -0.000205647 -0.000126040 7 1 0.000799072 -0.002568485 0.004257751 8 8 0.000296952 -0.000092152 0.000119310 9 8 0.000131774 -0.000286318 0.000155430 10 6 -0.003002846 0.003105577 -0.003061187 11 6 0.001744094 0.000361785 0.000224373 12 6 -0.000778738 -0.000153539 -0.000113835 13 6 0.000402832 -0.000681635 0.000368969 14 6 -0.001541659 0.001570749 0.001364684 15 6 -0.000006588 0.001511554 -0.000769648 16 1 -0.000803637 -0.000652219 -0.002703289 17 1 -0.000129597 -0.000217676 -0.000288221 18 1 0.000716350 -0.001379811 0.000669648 19 1 0.000519489 0.000553144 0.000166224 20 1 -0.000425386 0.000514524 -0.000991189 21 1 0.000674147 -0.000005588 0.000126429 22 1 0.000480137 0.000285165 -0.000020022 23 1 -0.001208602 0.000039014 -0.001137538 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257751 RMS 0.001343871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021681306 RMS 0.002306859 Search for a saddle point. Step number 105 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 104 105 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00140 0.00190 0.00630 0.00887 0.01099 Eigenvalues --- 0.01525 0.01936 0.02141 0.02771 0.03073 Eigenvalues --- 0.03705 0.03796 0.04044 0.04658 0.04709 Eigenvalues --- 0.04983 0.05643 0.06365 0.06723 0.07517 Eigenvalues --- 0.07972 0.08603 0.08957 0.10225 0.11098 Eigenvalues --- 0.12106 0.12399 0.13769 0.14237 0.15202 Eigenvalues --- 0.16906 0.17775 0.21034 0.23232 0.23943 Eigenvalues --- 0.25135 0.29316 0.31482 0.31793 0.32285 Eigenvalues --- 0.32813 0.33059 0.35801 0.36113 0.36363 Eigenvalues --- 0.36383 0.37221 0.38120 0.39476 0.41227 Eigenvalues --- 0.41591 0.43776 0.45992 0.49371 0.55777 Eigenvalues --- 0.64979 0.74754 0.77840 0.84216 1.18500 Eigenvalues --- 1.20113 1.93305 8.67804 Eigenvectors required to have negative eigenvalues: R10 D29 D28 D21 A15 1 0.68583 0.20911 0.20350 -0.20264 0.19174 A14 D19 D49 D46 D47 1 -0.18726 -0.17169 0.14295 0.13815 0.13633 RFO step: Lambda0=1.807450721D-03 Lambda=-3.46973585D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.154 Iteration 1 RMS(Cart)= 0.05758247 RMS(Int)= 0.00782204 Iteration 2 RMS(Cart)= 0.01493858 RMS(Int)= 0.00010361 Iteration 3 RMS(Cart)= 0.00007612 RMS(Int)= 0.00010050 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82998 -0.00076 0.00000 -0.00006 -0.00006 2.82992 R2 2.66559 -0.00029 0.00000 -0.00124 -0.00124 2.66435 R3 2.29894 0.00020 0.00000 -0.00004 -0.00004 2.29890 R4 2.54964 0.00115 0.00000 -0.00026 -0.00026 2.54938 R5 2.05952 0.00013 0.00000 0.00015 0.00015 2.05967 R6 2.83291 -0.00021 0.00000 -0.00067 -0.00067 2.83224 R7 2.06262 0.00279 0.00000 0.00269 0.00269 2.06532 R8 2.66081 -0.00023 0.00000 0.00106 0.00106 2.66187 R9 2.30043 0.00004 0.00000 -0.00031 -0.00031 2.30012 R10 5.89857 0.00623 0.00000 0.28655 0.28655 6.18513 R11 2.74168 0.00041 0.00000 0.00187 0.00183 2.74351 R12 2.54071 0.00237 0.00000 0.00032 0.00028 2.54099 R13 2.07625 0.00088 0.00000 0.00031 0.00031 2.07656 R14 2.54198 -0.00145 0.00000 -0.00091 -0.00091 2.54108 R15 2.07630 0.00035 0.00000 0.00030 0.00030 2.07659 R16 2.80596 -0.00019 0.00000 0.00033 0.00039 2.80634 R17 2.07781 -0.00033 0.00000 -0.00024 -0.00024 2.07757 R18 2.87127 0.00049 0.00000 0.00065 0.00067 2.87194 R19 2.13295 0.00026 0.00000 -0.00049 -0.00049 2.13246 R20 2.11745 -0.00005 0.00000 -0.00008 -0.00008 2.11737 R21 2.80597 0.00127 0.00000 0.00076 0.00075 2.80672 R22 2.12741 -0.00082 0.00000 -0.00076 -0.00076 2.12665 R23 2.12470 -0.00008 0.00000 -0.00009 -0.00009 2.12461 R24 2.07980 -0.00045 0.00000 -0.00088 -0.00088 2.07892 A1 1.89054 -0.00027 0.00000 -0.00027 -0.00027 1.89027 A2 2.35239 0.00010 0.00000 -0.00056 -0.00056 2.35183 A3 2.04017 0.00018 0.00000 0.00085 0.00085 2.04103 A4 1.88429 0.00049 0.00000 0.00040 0.00040 1.88469 A5 2.12525 -0.00047 0.00000 -0.00089 -0.00089 2.12436 A6 2.27361 -0.00001 0.00000 0.00049 0.00049 2.27411 A7 1.88344 -0.00076 0.00000 -0.00003 -0.00004 1.88340 A8 2.27281 0.00154 0.00000 -0.00094 -0.00095 2.27187 A9 2.12107 -0.00042 0.00000 0.00126 0.00125 2.12232 A10 1.89110 0.00021 0.00000 -0.00040 -0.00040 1.89070 A11 2.34797 0.00022 0.00000 0.00117 0.00117 2.34914 A12 2.04401 -0.00041 0.00000 -0.00076 -0.00076 2.04325 A13 1.87512 0.00034 0.00000 0.00040 0.00040 1.87552 A14 1.29510 0.02168 0.00000 -0.06212 -0.06212 1.23298 A15 2.48667 -0.00203 0.00000 0.05317 0.05298 2.53966 A16 0.97742 0.00347 0.00000 -0.00850 -0.00775 0.96968 A17 1.37272 0.00038 0.00000 -0.02695 -0.02672 1.34599 A18 2.09689 -0.00189 0.00000 0.00092 0.00114 2.09803 A19 2.06777 -0.00039 0.00000 0.00014 0.00022 2.06799 A20 2.11797 0.00224 0.00000 -0.00107 -0.00138 2.11660 A21 2.09547 0.00089 0.00000 -0.00190 -0.00207 2.09340 A22 2.05210 -0.00050 0.00000 -0.00013 -0.00004 2.05206 A23 2.13506 -0.00038 0.00000 0.00213 0.00222 2.13728 A24 2.10915 0.00080 0.00000 -0.00301 -0.00309 2.10605 A25 2.13787 -0.00101 0.00000 0.00024 0.00028 2.13815 A26 2.03573 0.00022 0.00000 0.00270 0.00274 2.03847 A27 1.97120 0.00017 0.00000 -0.00477 -0.00480 1.96640 A28 1.87263 0.00025 0.00000 0.00228 0.00229 1.87492 A29 1.94069 -0.00048 0.00000 -0.00050 -0.00050 1.94020 A30 1.89489 0.00001 0.00000 0.00080 0.00078 1.89568 A31 1.91843 -0.00021 0.00000 -0.00003 -0.00001 1.91842 A32 1.86159 0.00029 0.00000 0.00276 0.00275 1.86434 A33 1.97536 -0.00108 0.00000 -0.00262 -0.00273 1.97263 A34 1.89165 0.00008 0.00000 0.00260 0.00265 1.89430 A35 1.92526 0.00020 0.00000 -0.00208 -0.00207 1.92319 A36 1.90207 0.00084 0.00000 -0.00016 -0.00013 1.90194 A37 1.89205 0.00038 0.00000 0.00147 0.00150 1.89355 A38 1.87479 -0.00039 0.00000 0.00097 0.00096 1.87575 A39 2.12713 0.00106 0.00000 -0.00480 -0.00499 2.12214 A40 2.12984 -0.00041 0.00000 0.00352 0.00362 2.13345 A41 2.02573 -0.00067 0.00000 0.00138 0.00147 2.02720 D1 -0.01626 0.00063 0.00000 0.00412 0.00412 -0.01215 D2 3.11812 0.00120 0.00000 0.00404 0.00404 3.12216 D3 3.13929 -0.00038 0.00000 0.00241 0.00241 -3.14148 D4 -0.00951 0.00019 0.00000 0.00233 0.00233 -0.00718 D5 0.02291 -0.00045 0.00000 -0.00419 -0.00419 0.01872 D6 -3.12979 0.00035 0.00000 -0.00284 -0.00284 -3.13263 D7 0.00307 -0.00052 0.00000 -0.00230 -0.00230 0.00077 D8 3.02734 0.00303 0.00000 0.00056 0.00056 3.02790 D9 -3.13049 -0.00115 0.00000 -0.00221 -0.00221 -3.13269 D10 -0.10622 0.00240 0.00000 0.00066 0.00066 -0.10557 D11 0.01110 0.00026 0.00000 -0.00024 -0.00024 0.01086 D12 3.13598 0.00148 0.00000 0.00072 0.00072 3.13670 D13 -3.02544 -0.00308 0.00000 -0.00264 -0.00264 -3.02808 D14 0.09944 -0.00186 0.00000 -0.00168 -0.00168 0.09776 D15 -1.24538 -0.00382 0.00000 -0.02818 -0.02818 -1.27356 D16 1.76517 0.00015 0.00000 -0.02508 -0.02508 1.74008 D17 -0.02108 0.00013 0.00000 0.00281 0.00281 -0.01827 D18 3.13390 -0.00085 0.00000 0.00202 0.00202 3.13592 D19 -0.58213 0.00022 0.00000 -0.05583 -0.05581 -0.63795 D20 -2.26942 -0.00186 0.00000 -0.01893 -0.01860 -2.28802 D21 1.55556 -0.00111 0.00000 -0.06232 -0.06267 1.49289 D22 -1.01253 -0.00260 0.00000 0.01748 0.01763 -0.99489 D23 2.16368 -0.00248 0.00000 0.01398 0.01415 2.17783 D24 0.24784 0.00051 0.00000 0.01472 0.01468 0.26252 D25 -2.85913 0.00063 0.00000 0.01123 0.01119 -2.84794 D26 -2.92885 -0.00062 0.00000 0.01414 0.01409 -2.91476 D27 0.24736 -0.00050 0.00000 0.01065 0.01060 0.25797 D28 2.25592 -0.00053 0.00000 0.05537 0.05541 2.31133 D29 -0.92078 -0.00116 0.00000 0.05906 0.05909 -0.86169 D30 -0.11088 0.00074 0.00000 -0.00766 -0.00763 -0.11851 D31 2.99561 0.00011 0.00000 -0.00397 -0.00395 2.99165 D32 3.06684 0.00196 0.00000 -0.00709 -0.00706 3.05978 D33 -0.10986 0.00133 0.00000 -0.00340 -0.00338 -0.11324 D34 0.10473 -0.00135 0.00000 0.00049 0.00054 0.10527 D35 -3.06998 -0.00085 0.00000 -0.00195 -0.00191 -3.07190 D36 -3.07318 -0.00148 0.00000 0.00411 0.00415 -3.06903 D37 0.03529 -0.00098 0.00000 0.00166 0.00169 0.03699 D38 -0.54485 0.00049 0.00000 -0.01983 -0.01979 -0.56464 D39 1.54258 0.00078 0.00000 -0.02018 -0.02018 1.52240 D40 -2.71110 0.00102 0.00000 -0.01581 -0.01580 -2.72690 D41 2.62800 0.00004 0.00000 -0.01748 -0.01743 2.61056 D42 -1.56776 0.00033 0.00000 -0.01783 -0.01782 -1.58558 D43 0.46174 0.00057 0.00000 -0.01346 -0.01344 0.44831 D44 0.63383 0.00000 0.00000 0.02564 0.02563 0.65945 D45 2.74579 0.00042 0.00000 0.02556 0.02554 2.77133 D46 -1.48936 0.00011 0.00000 0.02709 0.02709 -1.46227 D47 -1.44073 -0.00044 0.00000 0.02520 0.02520 -1.41553 D48 0.67123 -0.00001 0.00000 0.02512 0.02512 0.69636 D49 2.71927 -0.00032 0.00000 0.02665 0.02667 2.74594 D50 2.81224 -0.00067 0.00000 0.02146 0.02146 2.83370 D51 -1.35898 -0.00025 0.00000 0.02138 0.02138 -1.33760 D52 0.68906 -0.00055 0.00000 0.02291 0.02292 0.71198 D53 -0.33736 -0.00075 0.00000 -0.01251 -0.01249 -0.34985 D54 2.83736 -0.00016 0.00000 -0.01604 -0.01600 2.82136 D55 -2.44342 -0.00074 0.00000 -0.01398 -0.01397 -2.45739 D56 0.73130 -0.00015 0.00000 -0.01751 -0.01748 0.71382 D57 1.80436 -0.00094 0.00000 -0.01586 -0.01587 1.78849 D58 -1.30410 -0.00035 0.00000 -0.01939 -0.01939 -1.32349 Item Value Threshold Converged? Maximum Force 0.021681 0.000450 NO RMS Force 0.002307 0.000300 NO Maximum Displacement 0.249116 0.001800 NO RMS Displacement 0.065421 0.001200 NO Predicted change in Energy=-1.578617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301797 -0.961055 6.308685 2 6 0 -1.180182 -0.961378 6.523923 3 6 0 -1.501043 0.152236 7.214508 4 6 0 -0.237100 0.915739 7.470991 5 8 0 0.833277 0.208833 6.888984 6 1 0 -1.814087 -1.762844 6.144757 7 1 0 -2.479810 0.558685 7.481501 8 8 0 0.030188 1.962366 8.031919 9 8 0 1.087830 -1.710688 5.760843 10 6 0 -1.954156 1.009032 4.282503 11 6 0 -0.966338 1.315299 3.263608 12 6 0 -0.250343 2.450754 3.342710 13 6 0 -0.361132 3.334896 4.530733 14 6 0 -1.749425 3.314267 5.148711 15 6 0 -2.375290 1.967506 5.126314 16 1 0 -2.368550 -0.007942 4.321864 17 1 0 -0.858078 0.606646 2.430757 18 1 0 0.461738 2.755768 2.562586 19 1 0 0.379900 2.965276 5.297319 20 1 0 -1.671329 3.663738 6.215592 21 1 0 -3.217477 1.812700 5.816977 22 1 0 -2.425816 4.030877 4.607413 23 1 0 -0.070486 4.387587 4.280109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497528 0.000000 3 C 2.304380 1.349072 0.000000 4 C 2.272382 2.304324 1.498756 0.000000 5 O 1.409913 2.357261 2.357588 1.408601 0.000000 6 H 2.268635 1.089931 2.215829 3.379436 3.383773 7 H 3.379710 2.217336 1.092918 2.270979 3.383788 8 O 3.404364 3.505328 2.507867 1.217174 2.241903 9 O 1.216524 2.507516 3.505124 3.402670 2.240995 10 C 3.616072 3.083101 3.088052 3.622629 3.899211 11 C 4.007798 3.982290 4.153099 4.288765 4.195978 12 C 4.554372 4.756822 4.673142 4.404446 4.333185 13 C 4.696359 4.806414 4.316407 3.809570 4.093926 14 C 4.881744 4.527293 3.785188 3.665112 4.398024 15 C 4.140201 3.458317 2.901735 3.342990 4.061384 16 H 3.462171 2.677745 3.024171 3.913216 4.109597 17 H 4.340660 4.395050 4.848110 5.087741 4.784843 18 H 5.279547 5.674968 5.680781 5.288338 5.034147 19 H 4.055248 4.399662 3.889313 3.050597 3.215108 20 H 5.028976 4.661329 3.654788 3.344329 4.320055 21 H 4.507857 3.513666 2.767016 3.524620 4.486669 22 H 5.937472 5.490648 4.764032 4.763889 5.516817 23 H 5.732511 5.905722 5.347465 4.718391 5.008493 6 7 8 9 10 6 H 0.000000 7 H 2.760356 0.000000 8 O 4.565076 2.928032 0.000000 9 O 2.927667 4.564950 4.446090 0.000000 10 C 3.342291 3.273028 4.347941 4.340051 0.000000 11 C 4.300542 4.544632 4.914117 4.428587 1.451802 12 C 5.296335 5.067547 4.722912 4.995565 2.421725 13 C 5.541038 4.571999 3.780909 5.391714 2.830015 14 C 5.174297 3.683559 3.647951 5.803007 2.471101 15 C 3.907389 2.746381 3.772121 5.091654 1.344635 16 H 2.590376 3.211969 4.837412 4.112975 1.098867 17 H 4.508019 5.304935 5.830953 4.499563 2.189124 18 H 6.199128 6.138046 5.543404 5.529020 3.441765 19 H 5.280800 4.329004 2.933626 4.751910 3.210072 20 H 5.428921 3.449278 3.014775 6.058399 3.296102 21 H 3.855056 2.210734 3.933916 5.563549 2.143939 22 H 6.025349 4.507706 4.694457 6.829471 3.075642 23 H 6.659193 5.542043 4.468547 6.381475 3.868184 11 12 13 14 15 11 C 0.000000 12 C 1.344680 0.000000 13 C 2.459807 1.485052 0.000000 14 C 2.857046 2.500908 1.519763 0.000000 15 C 2.424911 2.816056 2.506253 1.485252 0.000000 16 H 2.199334 3.389798 3.904858 3.479090 2.132974 17 H 1.098886 2.145165 3.478534 3.938653 3.379334 18 H 2.146109 1.099403 2.210454 3.448073 3.904201 19 H 2.944616 2.117176 1.128452 2.162846 2.935279 20 H 3.837497 3.426949 2.159514 1.125373 2.135250 21 H 3.440164 3.915736 3.482846 2.203738 1.100118 22 H 3.363072 2.971354 2.180181 1.124294 2.128217 23 H 3.357794 2.159256 1.120466 2.173780 3.447459 16 17 18 19 20 16 H 0.000000 17 H 2.497105 0.000000 18 H 4.329398 2.525473 0.000000 19 H 4.164795 3.913170 2.743968 0.000000 20 H 4.189696 4.932764 4.326527 2.353426 0.000000 21 H 2.504152 4.299746 5.001706 3.813083 2.444547 22 H 4.049305 4.349826 3.761009 3.079532 1.813913 23 H 4.960193 4.282046 2.428164 1.805695 2.613952 21 22 23 21 H 0.000000 22 H 2.647656 0.000000 23 H 4.346902 2.404568 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153096 -0.783738 0.205421 2 6 0 -1.831373 -0.433857 -1.214673 3 6 0 -1.311566 0.810964 -1.229473 4 6 0 -1.276701 1.312716 0.182370 5 8 0 -1.784444 0.303569 1.023782 6 1 0 -2.012998 -1.131677 -2.031992 7 1 0 -0.869394 1.380570 -2.050754 8 8 0 -0.908489 2.343880 0.714002 9 8 0 -2.626741 -1.756493 0.761601 10 6 0 1.201671 -0.980617 -1.129779 11 6 0 1.734097 -1.735510 -0.009783 12 6 0 2.317862 -1.091968 1.016490 13 6 0 2.308090 0.391503 1.084293 14 6 0 2.347764 1.040828 -0.289200 15 6 0 1.545328 0.307955 -1.301607 16 1 0 0.544756 -1.495933 -1.844215 17 1 0 1.665348 -2.831257 -0.056278 18 1 0 2.791586 -1.623289 1.854328 19 1 0 1.353488 0.699874 1.601057 20 1 0 1.953258 2.091001 -0.199959 21 1 0 1.276178 0.871324 -2.207385 22 1 0 3.408425 1.108691 -0.655849 23 1 0 3.154294 0.773388 1.711625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1525423 0.6386383 0.5553916 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 448.2070697344 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999706 -0.014661 -0.015991 -0.010790 Ang= -2.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.872844935907E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9981 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 -0.000323232 -0.000196990 0.000237015 2 6 0.001475458 -0.002153001 0.002736331 3 6 -0.000279827 0.002449834 -0.003058281 4 6 -0.000082249 -0.000451099 0.000012978 5 8 -0.000221969 -0.000573484 0.001774881 6 1 0.000043440 -0.000188205 -0.000096086 7 1 0.001910021 -0.002705961 0.003664862 8 8 0.000230727 -0.000065672 0.000200804 9 8 0.000171302 -0.000350896 0.000087983 10 6 -0.003373205 0.002684008 -0.003214761 11 6 0.001076632 -0.000407731 0.000970187 12 6 -0.000077643 -0.000113565 -0.000045715 13 6 0.000014544 -0.000392039 0.000362383 14 6 -0.001590806 0.001657992 0.001540712 15 6 0.001100149 0.001467589 -0.001148240 16 1 -0.000825862 -0.000695100 -0.002865417 17 1 -0.000210088 -0.000038469 -0.000176246 18 1 0.000767488 -0.001228106 0.000704381 19 1 0.000465459 0.000726467 -0.000110600 20 1 -0.000319657 0.000594476 -0.001033162 21 1 0.000873158 -0.000304081 0.000310141 22 1 0.000331303 0.000294147 0.000081852 23 1 -0.001155143 -0.000010114 -0.000936001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003664862 RMS 0.001318176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021385951 RMS 0.002234244 Search for a saddle point. Step number 106 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 105 106 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00031 0.00202 0.00634 0.00938 0.01117 Eigenvalues --- 0.01527 0.01934 0.02143 0.02762 0.03064 Eigenvalues --- 0.03693 0.03789 0.04041 0.04658 0.04709 Eigenvalues --- 0.04963 0.05639 0.06339 0.06705 0.07475 Eigenvalues --- 0.07971 0.08597 0.08942 0.10220 0.11097 Eigenvalues --- 0.12105 0.12394 0.13755 0.14208 0.15192 Eigenvalues --- 0.16889 0.17773 0.20930 0.23079 0.23910 Eigenvalues --- 0.25131 0.29315 0.31482 0.31775 0.32277 Eigenvalues --- 0.32811 0.33053 0.35790 0.36105 0.36321 Eigenvalues --- 0.36382 0.37208 0.38105 0.39440 0.41213 Eigenvalues --- 0.41566 0.43757 0.45992 0.49356 0.55760 Eigenvalues --- 0.64730 0.74728 0.77815 0.84174 1.18497 Eigenvalues --- 1.20113 1.92271 8.67373 Eigenvectors required to have negative eigenvalues: R10 D19 D21 D29 D28 1 0.77958 -0.28235 -0.21662 0.20454 0.18523 D22 A14 A15 D23 A16 1 0.16768 -0.16692 0.13809 0.13329 -0.11939 RFO step: Lambda0=8.966397170D-04 Lambda=-3.38286064D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.08906905 RMS(Int)= 0.00692776 Iteration 2 RMS(Cart)= 0.01511420 RMS(Int)= 0.00059365 Iteration 3 RMS(Cart)= 0.00003552 RMS(Int)= 0.00059338 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00059338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82992 -0.00043 0.00000 -0.00056 -0.00056 2.82936 R2 2.66435 -0.00002 0.00000 0.00044 0.00044 2.66479 R3 2.29890 0.00029 0.00000 0.00002 0.00002 2.29892 R4 2.54938 0.00106 0.00000 0.00006 0.00006 2.54944 R5 2.05967 0.00015 0.00000 0.00005 0.00005 2.05973 R6 2.83224 -0.00012 0.00000 -0.00065 -0.00065 2.83159 R7 2.06532 0.00101 0.00000 0.00182 0.00182 2.06714 R8 2.66187 -0.00038 0.00000 0.00040 0.00040 2.66227 R9 2.30012 0.00009 0.00000 0.00015 0.00015 2.30027 R10 6.18513 0.00555 0.00000 -0.26439 -0.26439 5.92074 R11 2.74351 -0.00037 0.00000 0.00204 0.00166 2.74517 R12 2.54099 0.00196 0.00000 0.00269 0.00229 2.54328 R13 2.07656 0.00085 0.00000 -0.00004 -0.00004 2.07652 R14 2.54108 -0.00066 0.00000 -0.00184 -0.00175 2.53932 R15 2.07659 0.00014 0.00000 0.00037 0.00037 2.07697 R16 2.80634 -0.00003 0.00000 -0.00342 -0.00294 2.80340 R17 2.07757 -0.00034 0.00000 0.00058 0.00058 2.07815 R18 2.87194 0.00029 0.00000 -0.00008 0.00016 2.87210 R19 2.13246 -0.00001 0.00000 0.00091 0.00091 2.13338 R20 2.11737 -0.00010 0.00000 0.00020 0.00020 2.11758 R21 2.80672 0.00140 0.00000 -0.00043 -0.00051 2.80621 R22 2.12665 -0.00082 0.00000 0.00143 0.00143 2.12808 R23 2.12461 -0.00005 0.00000 -0.00040 -0.00040 2.12421 R24 2.07892 -0.00043 0.00000 0.00040 0.00040 2.07932 A1 1.89027 -0.00019 0.00000 -0.00055 -0.00055 1.88972 A2 2.35183 0.00002 0.00000 0.00095 0.00095 2.35279 A3 2.04103 0.00018 0.00000 -0.00040 -0.00040 2.04063 A4 1.88469 0.00024 0.00000 0.00055 0.00055 1.88524 A5 2.12436 -0.00027 0.00000 0.00046 0.00046 2.12482 A6 2.27411 0.00004 0.00000 -0.00103 -0.00103 2.27308 A7 1.88340 -0.00054 0.00000 -0.00013 -0.00014 1.88326 A8 2.27187 0.00129 0.00000 -0.00264 -0.00265 2.26922 A9 2.12232 -0.00039 0.00000 0.00202 0.00201 2.12433 A10 1.89070 0.00023 0.00000 -0.00009 -0.00010 1.89060 A11 2.34914 0.00010 0.00000 0.00082 0.00082 2.34997 A12 2.04325 -0.00032 0.00000 -0.00070 -0.00070 2.04256 A13 1.87552 0.00026 0.00000 0.00009 0.00008 1.87560 A14 1.23298 0.02139 0.00000 0.08361 0.08361 1.31659 A15 2.53966 -0.00185 0.00000 -0.09241 -0.09460 2.44505 A16 0.96968 0.00292 0.00000 0.04321 0.04734 1.01702 A17 1.34599 0.00063 0.00000 0.02846 0.02857 1.37456 A18 2.09803 -0.00193 0.00000 -0.00963 -0.00785 2.09018 A19 2.06799 -0.00045 0.00000 -0.00021 -0.00083 2.06717 A20 2.11660 0.00236 0.00000 0.00960 0.00841 2.12500 A21 2.09340 0.00089 0.00000 0.00725 0.00613 2.09954 A22 2.05206 -0.00051 0.00000 -0.00388 -0.00336 2.04869 A23 2.13728 -0.00039 0.00000 -0.00371 -0.00317 2.13411 A24 2.10605 0.00075 0.00000 0.00610 0.00583 2.11188 A25 2.13815 -0.00084 0.00000 -0.00284 -0.00270 2.13545 A26 2.03847 0.00011 0.00000 -0.00325 -0.00312 2.03535 A27 1.96640 0.00019 0.00000 0.00508 0.00518 1.97158 A28 1.87492 0.00007 0.00000 -0.00126 -0.00126 1.87366 A29 1.94020 -0.00030 0.00000 -0.00118 -0.00125 1.93894 A30 1.89568 0.00007 0.00000 -0.00236 -0.00247 1.89320 A31 1.91842 -0.00020 0.00000 0.00053 0.00059 1.91901 A32 1.86434 0.00020 0.00000 -0.00125 -0.00123 1.86310 A33 1.97263 -0.00130 0.00000 0.00909 0.00858 1.98121 A34 1.89430 -0.00003 0.00000 -0.00492 -0.00463 1.88967 A35 1.92319 0.00044 0.00000 0.00078 0.00077 1.92396 A36 1.90194 0.00114 0.00000 -0.00586 -0.00573 1.89621 A37 1.89355 0.00025 0.00000 -0.00020 -0.00003 1.89353 A38 1.87575 -0.00046 0.00000 0.00066 0.00059 1.87634 A39 2.12214 0.00154 0.00000 0.01099 0.00970 2.13185 A40 2.13345 -0.00087 0.00000 -0.00549 -0.00484 2.12861 A41 2.02720 -0.00069 0.00000 -0.00560 -0.00497 2.02222 D1 -0.01215 0.00047 0.00000 -0.00336 -0.00336 -0.01551 D2 3.12216 0.00118 0.00000 -0.00572 -0.00572 3.11644 D3 -3.14148 -0.00043 0.00000 -0.00365 -0.00365 3.13805 D4 -0.00718 0.00028 0.00000 -0.00600 -0.00600 -0.01318 D5 0.01872 -0.00037 0.00000 0.00598 0.00598 0.02471 D6 -3.13263 0.00035 0.00000 0.00622 0.00622 -3.12641 D7 0.00077 -0.00036 0.00000 -0.00054 -0.00054 0.00023 D8 3.02790 0.00322 0.00000 -0.00803 -0.00802 3.01988 D9 -3.13269 -0.00115 0.00000 0.00208 0.00207 -3.13062 D10 -0.10557 0.00243 0.00000 -0.00542 -0.00541 -0.11098 D11 0.01086 0.00015 0.00000 0.00428 0.00428 0.01514 D12 3.13670 0.00149 0.00000 0.00703 0.00703 -3.13946 D13 -3.02808 -0.00320 0.00000 0.01135 0.01137 -3.01672 D14 0.09776 -0.00185 0.00000 0.01410 0.01411 0.11187 D15 -1.27356 -0.00343 0.00000 0.01400 0.01400 -1.25956 D16 1.74008 0.00058 0.00000 0.00545 0.00545 1.74553 D17 -0.01827 0.00015 0.00000 -0.00631 -0.00631 -0.02458 D18 3.13592 -0.00093 0.00000 -0.00852 -0.00852 3.12740 D19 -0.63795 0.00005 0.00000 0.13007 0.12851 -0.50943 D20 -2.28802 -0.00152 0.00000 0.03431 0.03663 -2.25139 D21 1.49289 -0.00099 0.00000 0.11509 0.11433 1.60722 D22 -0.99489 -0.00220 0.00000 -0.07295 -0.07214 -1.06703 D23 2.17783 -0.00200 0.00000 -0.06095 -0.06013 2.11770 D24 0.26252 0.00012 0.00000 -0.02228 -0.02245 0.24007 D25 -2.84794 0.00032 0.00000 -0.01028 -0.01045 -2.85839 D26 -2.91476 -0.00069 0.00000 -0.02958 -0.02978 -2.94454 D27 0.25797 -0.00049 0.00000 -0.01758 -0.01777 0.24019 D28 2.31133 -0.00017 0.00000 -0.11449 -0.11384 2.19750 D29 -0.86169 -0.00080 0.00000 -0.11870 -0.11813 -0.97982 D30 -0.11851 0.00107 0.00000 -0.00985 -0.00985 -0.12836 D31 2.99165 0.00044 0.00000 -0.01407 -0.01414 2.97751 D32 3.05978 0.00196 0.00000 -0.00213 -0.00207 3.05771 D33 -0.11324 0.00133 0.00000 -0.00634 -0.00636 -0.11961 D34 0.10527 -0.00129 0.00000 0.01374 0.01399 0.11926 D35 -3.07190 -0.00072 0.00000 0.01398 0.01415 -3.05775 D36 -3.06903 -0.00150 0.00000 0.00115 0.00139 -3.06764 D37 0.03699 -0.00093 0.00000 0.00138 0.00155 0.03854 D38 -0.56464 0.00066 0.00000 0.02236 0.02249 -0.54216 D39 1.52240 0.00090 0.00000 0.02165 0.02169 1.54409 D40 -2.72690 0.00101 0.00000 0.01877 0.01879 -2.70811 D41 2.61056 0.00014 0.00000 0.02215 0.02234 2.63290 D42 -1.58558 0.00039 0.00000 0.02144 0.02154 -1.56404 D43 0.44831 0.00050 0.00000 0.01855 0.01864 0.46695 D44 0.65945 -0.00031 0.00000 -0.05100 -0.05103 0.60842 D45 2.77133 0.00026 0.00000 -0.05596 -0.05599 2.71535 D46 -1.46227 -0.00006 0.00000 -0.05762 -0.05756 -1.51982 D47 -1.41553 -0.00056 0.00000 -0.05099 -0.05100 -1.46652 D48 0.69636 0.00001 0.00000 -0.05596 -0.05596 0.64040 D49 2.74594 -0.00030 0.00000 -0.05761 -0.05753 2.68841 D50 2.83370 -0.00072 0.00000 -0.04844 -0.04843 2.78527 D51 -1.33760 -0.00015 0.00000 -0.05341 -0.05339 -1.39099 D52 0.71198 -0.00047 0.00000 -0.05506 -0.05496 0.65703 D53 -0.34985 -0.00080 0.00000 0.04555 0.04574 -0.30411 D54 2.82136 -0.00020 0.00000 0.04954 0.04980 2.87116 D55 -2.45739 -0.00071 0.00000 0.04994 0.05005 -2.40734 D56 0.71382 -0.00010 0.00000 0.05394 0.05411 0.76793 D57 1.78849 -0.00093 0.00000 0.05248 0.05248 1.84098 D58 -1.32349 -0.00032 0.00000 0.05647 0.05655 -1.26693 Item Value Threshold Converged? Maximum Force 0.021386 0.000450 NO RMS Force 0.002234 0.000300 NO Maximum Displacement 0.371739 0.001800 NO RMS Displacement 0.094479 0.001200 NO Predicted change in Energy=-6.684472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393928 -0.926241 6.310707 2 6 0 -1.094496 -0.951161 6.470944 3 6 0 -1.461769 0.166079 7.131980 4 6 0 -0.222895 0.956688 7.424147 5 8 0 0.880961 0.264302 6.888557 6 1 0 -1.699813 -1.768575 6.079230 7 1 0 -2.459270 0.559028 7.349146 8 8 0 0.005394 2.013205 7.983935 9 8 0 1.214499 -1.669769 5.806933 10 6 0 -2.077929 1.032363 4.275553 11 6 0 -1.021864 1.275528 3.308142 12 6 0 -0.249257 2.370334 3.408867 13 6 0 -0.351564 3.272435 4.582114 14 6 0 -1.750629 3.319024 5.174047 15 6 0 -2.468456 2.021126 5.100864 16 1 0 -2.565266 0.047515 4.281823 17 1 0 -0.916605 0.556775 2.483339 18 1 0 0.507539 2.628027 2.653744 19 1 0 0.357187 2.882415 5.369545 20 1 0 -1.666673 3.623557 6.254964 21 1 0 -3.359892 1.928942 5.739278 22 1 0 -2.368653 4.098267 4.650228 23 1 0 -0.010390 4.308431 4.325218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497232 0.000000 3 C 2.304618 1.349105 0.000000 4 C 2.272805 2.303948 1.498411 0.000000 5 O 1.410144 2.356732 2.357390 1.408813 0.000000 6 H 2.268668 1.089960 2.215362 3.378927 3.383488 7 H 3.380106 2.216871 1.093882 2.272693 3.384694 8 O 3.404555 3.505192 2.508041 1.217253 2.241680 9 O 1.216536 2.507742 3.505496 3.402905 2.240935 10 C 3.753406 3.117892 3.047832 3.655205 4.021535 11 C 3.983422 3.868687 4.005763 4.204939 4.178839 12 C 4.438667 4.595984 4.493384 4.256943 4.221493 13 C 4.601377 4.685978 4.169391 3.668296 3.985933 14 C 4.890132 4.510757 3.722634 3.602437 4.381339 15 C 4.282981 3.549559 2.929172 3.401943 4.183404 16 H 3.717714 2.820065 3.058620 4.023369 4.326493 17 H 4.308779 4.266909 4.696777 5.005273 4.766837 18 H 5.100892 5.472487 5.476674 5.107216 4.864183 19 H 3.923391 4.244616 3.713928 2.875119 3.071848 20 H 4.994982 4.615418 3.572856 3.250181 4.263388 21 H 4.750765 3.736623 2.941119 3.691181 4.698586 22 H 5.969483 5.516811 4.737471 4.708335 5.501763 23 H 5.613148 5.782970 5.209943 4.569760 4.870338 6 7 8 9 10 6 H 0.000000 7 H 2.758114 0.000000 8 O 4.564809 2.931238 0.000000 9 O 2.928673 4.565363 4.445848 0.000000 10 C 3.352831 3.133120 4.365133 4.526226 0.000000 11 C 4.171943 4.348474 4.843808 4.463188 1.452683 12 C 5.134736 4.867318 4.596046 4.920949 2.425975 13 C 5.428711 4.411516 3.644924 5.327111 2.844686 14 C 5.167746 3.584802 3.561496 5.837858 2.478555 15 C 3.988714 2.681900 3.798960 5.261691 1.345846 16 H 2.697752 3.111487 4.917099 4.422855 1.098845 17 H 4.353286 5.104499 5.764359 4.532701 2.187896 18 H 5.994703 5.927016 5.388979 5.377122 3.443988 19 H 5.134842 4.153237 2.777467 4.652813 3.247969 20 H 5.395096 3.349147 2.894544 6.043276 3.286562 21 H 4.067316 2.297708 4.046077 5.820684 2.142376 22 H 6.075296 4.451807 4.593168 6.888191 3.102365 23 H 6.546809 5.403627 4.319089 6.279706 3.874250 11 12 13 14 15 11 C 0.000000 12 C 1.343751 0.000000 13 C 2.461695 1.483495 0.000000 14 C 2.861569 2.503994 1.519848 0.000000 15 C 2.421239 2.812409 2.513186 1.484981 0.000000 16 H 2.199581 3.394324 3.923105 3.487472 2.139004 17 H 1.099084 2.142651 3.478352 3.945317 3.376982 18 H 2.143960 1.099708 2.207244 3.453799 3.900419 19 H 2.955207 2.115244 1.128934 2.161420 2.966187 20 H 3.822667 3.417587 2.156671 1.126131 2.131335 21 H 3.435658 3.911738 3.491997 2.200350 1.100331 22 H 3.403365 3.003093 2.180662 1.124082 2.127804 23 H 3.355000 2.157076 1.120573 2.174367 3.446082 16 17 18 19 20 16 H 0.000000 17 H 2.492383 0.000000 18 H 4.330336 2.519387 0.000000 19 H 4.214323 3.919354 2.731829 0.000000 20 H 4.181965 4.918629 4.322854 2.330079 0.000000 21 H 2.509058 4.295770 4.996625 3.855190 2.450438 22 H 4.072219 4.398411 3.797372 3.070165 1.814746 23 H 4.968368 4.276526 2.426074 1.805341 2.633676 21 22 23 21 H 0.000000 22 H 2.621937 0.000000 23 H 4.345193 2.389813 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.193768 -0.718953 0.185678 2 6 0 -1.769624 -0.468415 -1.228195 3 6 0 -1.183192 0.745503 -1.279030 4 6 0 -1.205845 1.326204 0.102096 5 8 0 -1.811966 0.392294 0.965335 6 1 0 -1.937527 -1.202772 -2.015938 7 1 0 -0.657082 1.238604 -2.101610 8 8 0 -0.820563 2.368980 0.597961 9 8 0 -2.754347 -1.630840 0.763753 10 6 0 1.298281 -1.019917 -1.157108 11 6 0 1.648193 -1.761252 0.042172 12 6 0 2.126821 -1.118589 1.120860 13 6 0 2.168541 0.363464 1.171227 14 6 0 2.369245 0.997785 -0.195262 15 6 0 1.704657 0.255525 -1.296417 16 1 0 0.738436 -1.538135 -1.947984 17 1 0 1.544153 -2.854891 0.008786 18 1 0 2.474533 -1.652020 2.017468 19 1 0 1.179131 0.714235 1.586580 20 1 0 1.953004 2.043686 -0.163548 21 1 0 1.594130 0.801698 -2.245211 22 1 0 3.465720 1.077190 -0.429775 23 1 0 2.960667 0.720796 1.878712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1543090 0.6434679 0.5645674 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 448.9418893512 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999580 0.013900 0.020964 0.014419 Ang= 3.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.879250581079E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9981 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 -0.000485217 -0.000115386 0.000226036 2 6 0.001382679 -0.002112369 0.002634986 3 6 -0.000757231 0.002484651 -0.003690141 4 6 0.000088888 -0.000661141 0.000085548 5 8 -0.000272483 -0.000424633 0.001862249 6 1 0.000101951 -0.000145366 -0.000116312 7 1 0.002356569 -0.002558916 0.003611662 8 8 0.000178998 0.000140443 0.000045174 9 8 0.000159183 -0.000272463 0.000034959 10 6 -0.001579922 0.005569358 -0.002803853 11 6 -0.000488981 -0.001862451 0.000458928 12 6 0.000505713 0.000238518 -0.000418865 13 6 -0.000339323 -0.000524051 0.000895632 14 6 -0.001495994 0.001214135 0.001222995 15 6 0.000392269 -0.000560511 -0.001296488 16 1 -0.000738645 0.000010772 -0.002380513 17 1 -0.000111855 -0.000127417 -0.000235946 18 1 0.000819506 -0.001333007 0.000721272 19 1 0.000625401 0.000566597 0.000032121 20 1 -0.000462292 0.000827178 -0.001013034 21 1 0.000960549 -0.000676540 0.000985432 22 1 0.000318223 0.000242213 0.000029944 23 1 -0.001157986 0.000080386 -0.000891785 ------------------------------------------------------------------- Cartesian Forces: Max 0.005569358 RMS 0.001395592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018383973 RMS 0.001925740 Search for a saddle point. Step number 107 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 105 106 107 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00066 0.00116 0.00580 0.00939 0.01330 Eigenvalues --- 0.01550 0.01963 0.02150 0.02781 0.03070 Eigenvalues --- 0.03702 0.03812 0.04057 0.04664 0.04712 Eigenvalues --- 0.05057 0.05641 0.06393 0.06745 0.07575 Eigenvalues --- 0.07973 0.08607 0.08986 0.10230 0.11101 Eigenvalues --- 0.12109 0.12401 0.13764 0.14236 0.15211 Eigenvalues --- 0.16881 0.17776 0.21119 0.23367 0.23967 Eigenvalues --- 0.25134 0.29316 0.31483 0.31812 0.32290 Eigenvalues --- 0.32814 0.33061 0.35811 0.36120 0.36382 Eigenvalues --- 0.36409 0.37237 0.38136 0.39517 0.41239 Eigenvalues --- 0.41608 0.43775 0.45996 0.49379 0.55786 Eigenvalues --- 0.65276 0.74750 0.77865 0.84256 1.18503 Eigenvalues --- 1.20113 1.94463 8.68130 Eigenvectors required to have negative eigenvalues: R10 D19 D21 D29 D22 1 0.81701 -0.28247 -0.21497 0.16506 0.15557 A14 D28 A15 D23 A16 1 -0.15475 0.14080 0.12794 0.12614 -0.12492 RFO step: Lambda0=1.785007309D-03 Lambda=-3.62511725D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.09386639 RMS(Int)= 0.00738626 Iteration 2 RMS(Cart)= 0.01547184 RMS(Int)= 0.00055946 Iteration 3 RMS(Cart)= 0.00004116 RMS(Int)= 0.00055916 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00055916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82936 -0.00048 0.00000 -0.00032 -0.00032 2.82904 R2 2.66479 0.00002 0.00000 0.00125 0.00125 2.66604 R3 2.29892 0.00026 0.00000 0.00003 0.00003 2.29895 R4 2.54944 0.00104 0.00000 0.00034 0.00034 2.54978 R5 2.05973 0.00009 0.00000 -0.00019 -0.00019 2.05954 R6 2.83159 -0.00006 0.00000 0.00051 0.00051 2.83209 R7 2.06714 0.00054 0.00000 -0.00078 -0.00078 2.06636 R8 2.66227 -0.00057 0.00000 -0.00086 -0.00086 2.66141 R9 2.30027 0.00018 0.00000 0.00036 0.00036 2.30063 R10 5.92074 0.00482 0.00000 -0.27028 -0.27028 5.65046 R11 2.74517 -0.00118 0.00000 -0.00237 -0.00274 2.74243 R12 2.54328 0.00014 0.00000 -0.00114 -0.00151 2.54177 R13 2.07652 0.00030 0.00000 -0.00024 -0.00024 2.07627 R14 2.53932 -0.00016 0.00000 0.00057 0.00063 2.53995 R15 2.07697 0.00025 0.00000 -0.00004 -0.00004 2.07693 R16 2.80340 0.00066 0.00000 0.00074 0.00119 2.80459 R17 2.07815 -0.00024 0.00000 0.00021 0.00021 2.07836 R18 2.87210 0.00042 0.00000 0.00082 0.00107 2.87316 R19 2.13338 0.00022 0.00000 0.00156 0.00156 2.13494 R20 2.11758 -0.00007 0.00000 -0.00008 -0.00008 2.11750 R21 2.80621 0.00078 0.00000 -0.00033 -0.00038 2.80583 R22 2.12808 -0.00078 0.00000 0.00062 0.00062 2.12870 R23 2.12421 -0.00002 0.00000 -0.00010 -0.00010 2.12410 R24 2.07932 -0.00015 0.00000 0.00061 0.00061 2.07993 A1 1.88972 -0.00007 0.00000 0.00009 0.00008 1.88980 A2 2.35279 -0.00002 0.00000 0.00083 0.00083 2.35362 A3 2.04063 0.00009 0.00000 -0.00092 -0.00092 2.03970 A4 1.88524 0.00012 0.00000 -0.00007 -0.00007 1.88517 A5 2.12482 -0.00024 0.00000 0.00020 0.00020 2.12502 A6 2.27308 0.00013 0.00000 -0.00015 -0.00015 2.27293 A7 1.88326 -0.00051 0.00000 -0.00016 -0.00016 1.88310 A8 2.26922 0.00155 0.00000 0.00027 0.00028 2.26949 A9 2.12433 -0.00069 0.00000 0.00009 0.00009 2.12442 A10 1.89060 0.00028 0.00000 0.00035 0.00034 1.89094 A11 2.34997 0.00003 0.00000 -0.00024 -0.00024 2.34973 A12 2.04256 -0.00030 0.00000 -0.00009 -0.00009 2.04247 A13 1.87560 0.00018 0.00000 -0.00034 -0.00034 1.87525 A14 1.31659 0.01838 0.00000 0.07306 0.07306 1.38965 A15 2.44505 -0.00128 0.00000 -0.09076 -0.09277 2.35228 A16 1.01702 0.00149 0.00000 0.04193 0.04580 1.06282 A17 1.37456 0.00056 0.00000 0.02180 0.02168 1.39624 A18 2.09018 0.00009 0.00000 0.00397 0.00567 2.09585 A19 2.06717 -0.00089 0.00000 -0.00237 -0.00314 2.06402 A20 2.12500 0.00077 0.00000 -0.00147 -0.00240 2.12261 A21 2.09954 -0.00012 0.00000 0.00075 -0.00032 2.09921 A22 2.04869 0.00004 0.00000 -0.00044 0.00007 2.04876 A23 2.13411 0.00007 0.00000 -0.00064 -0.00011 2.13400 A24 2.11188 0.00019 0.00000 0.00411 0.00381 2.11569 A25 2.13545 -0.00059 0.00000 -0.00170 -0.00155 2.13390 A26 2.03535 0.00042 0.00000 -0.00226 -0.00212 2.03323 A27 1.97158 0.00060 0.00000 0.00842 0.00860 1.98018 A28 1.87366 0.00001 0.00000 -0.00255 -0.00260 1.87106 A29 1.93894 -0.00046 0.00000 -0.00122 -0.00129 1.93765 A30 1.89320 -0.00011 0.00000 -0.00435 -0.00444 1.88876 A31 1.91901 -0.00030 0.00000 0.00033 0.00031 1.91932 A32 1.86310 0.00026 0.00000 -0.00136 -0.00134 1.86176 A33 1.98121 -0.00152 0.00000 0.00451 0.00420 1.98541 A34 1.88967 0.00002 0.00000 -0.00351 -0.00330 1.88637 A35 1.92396 0.00062 0.00000 0.00133 0.00129 1.92526 A36 1.89621 0.00112 0.00000 -0.00025 -0.00015 1.89606 A37 1.89353 0.00036 0.00000 -0.00197 -0.00188 1.89164 A38 1.87634 -0.00055 0.00000 -0.00035 -0.00039 1.87595 A39 2.13185 0.00092 0.00000 0.00380 0.00267 2.13452 A40 2.12861 -0.00060 0.00000 -0.00289 -0.00233 2.12628 A41 2.02222 -0.00032 0.00000 -0.00111 -0.00057 2.02165 D1 -0.01551 0.00047 0.00000 -0.00180 -0.00180 -0.01731 D2 3.11644 0.00108 0.00000 -0.00335 -0.00335 3.11309 D3 3.13805 -0.00034 0.00000 -0.00116 -0.00116 3.13689 D4 -0.01318 0.00026 0.00000 -0.00272 -0.00272 -0.01590 D5 0.02471 -0.00038 0.00000 0.00421 0.00421 0.02891 D6 -3.12641 0.00026 0.00000 0.00371 0.00371 -3.12270 D7 0.00023 -0.00035 0.00000 -0.00123 -0.00123 -0.00100 D8 3.01988 0.00293 0.00000 0.00067 0.00067 3.02055 D9 -3.13062 -0.00102 0.00000 0.00050 0.00050 -3.13012 D10 -0.11098 0.00226 0.00000 0.00240 0.00240 -0.10858 D11 0.01514 0.00012 0.00000 0.00389 0.00389 0.01903 D12 -3.13946 0.00126 0.00000 0.00555 0.00555 -3.13391 D13 -3.01672 -0.00301 0.00000 0.00216 0.00216 -3.01456 D14 0.11187 -0.00187 0.00000 0.00382 0.00382 0.11569 D15 -1.25956 -0.00327 0.00000 -0.00138 -0.00138 -1.26094 D16 1.74553 0.00043 0.00000 0.00074 0.00074 1.74628 D17 -0.02458 0.00017 0.00000 -0.00494 -0.00494 -0.02952 D18 3.12740 -0.00074 0.00000 -0.00626 -0.00626 3.12114 D19 -0.50943 0.00047 0.00000 0.14409 0.14253 -0.36690 D20 -2.25139 -0.00187 0.00000 0.05310 0.05500 -2.19639 D21 1.60722 -0.00090 0.00000 0.12329 0.12294 1.73016 D22 -1.06703 -0.00196 0.00000 -0.07336 -0.07225 -1.13928 D23 2.11770 -0.00187 0.00000 -0.06481 -0.06376 2.05394 D24 0.24007 0.00015 0.00000 -0.02718 -0.02739 0.21268 D25 -2.85839 0.00024 0.00000 -0.01864 -0.01890 -2.87729 D26 -2.94454 -0.00050 0.00000 -0.02382 -0.02401 -2.96854 D27 0.24019 -0.00041 0.00000 -0.01527 -0.01552 0.22468 D28 2.19750 -0.00021 0.00000 -0.08927 -0.08837 2.10913 D29 -0.97982 -0.00063 0.00000 -0.09633 -0.09555 -1.07537 D30 -0.12836 0.00105 0.00000 0.01173 0.01174 -0.11662 D31 2.97751 0.00062 0.00000 0.00467 0.00455 2.98206 D32 3.05771 0.00177 0.00000 0.00827 0.00825 3.06596 D33 -0.11961 0.00134 0.00000 0.00121 0.00106 -0.11854 D34 0.11926 -0.00124 0.00000 0.00474 0.00501 0.12427 D35 -3.05775 -0.00074 0.00000 0.00997 0.01010 -3.04765 D36 -3.06764 -0.00134 0.00000 -0.00422 -0.00391 -3.07154 D37 0.03854 -0.00084 0.00000 0.00100 0.00118 0.03972 D38 -0.54216 0.00074 0.00000 0.02914 0.02917 -0.51298 D39 1.54409 0.00097 0.00000 0.02709 0.02707 1.57116 D40 -2.70811 0.00104 0.00000 0.02331 0.02326 -2.68485 D41 2.63290 0.00028 0.00000 0.02420 0.02436 2.65726 D42 -1.56404 0.00051 0.00000 0.02216 0.02226 -1.54178 D43 0.46695 0.00058 0.00000 0.01837 0.01845 0.48539 D44 0.60842 -0.00013 0.00000 -0.04184 -0.04194 0.56649 D45 2.71535 0.00032 0.00000 -0.04171 -0.04175 2.67360 D46 -1.51982 0.00001 0.00000 -0.04344 -0.04343 -1.56325 D47 -1.46652 -0.00044 0.00000 -0.04092 -0.04099 -1.50751 D48 0.64040 0.00001 0.00000 -0.04080 -0.04080 0.59960 D49 2.68841 -0.00029 0.00000 -0.04253 -0.04248 2.64593 D50 2.78527 -0.00053 0.00000 -0.03699 -0.03703 2.74825 D51 -1.39099 -0.00008 0.00000 -0.03687 -0.03684 -1.42783 D52 0.65703 -0.00038 0.00000 -0.03860 -0.03852 0.61851 D53 -0.30411 -0.00096 0.00000 0.02268 0.02285 -0.28126 D54 2.87116 -0.00055 0.00000 0.02938 0.02967 2.90084 D55 -2.40734 -0.00078 0.00000 0.02438 0.02442 -2.38292 D56 0.76793 -0.00037 0.00000 0.03108 0.03124 0.79917 D57 1.84098 -0.00094 0.00000 0.02601 0.02599 1.86697 D58 -1.26693 -0.00053 0.00000 0.03271 0.03281 -1.23412 Item Value Threshold Converged? Maximum Force 0.018384 0.000450 NO RMS Force 0.001926 0.000300 NO Maximum Displacement 0.360168 0.001800 NO RMS Displacement 0.100969 0.001200 NO Predicted change in Energy=-4.191043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482859 -0.864123 6.292224 2 6 0 -1.008839 -0.932847 6.398557 3 6 0 -1.433450 0.178807 7.034559 4 6 0 -0.229861 1.008427 7.364929 5 8 0 0.912518 0.347494 6.873391 6 1 0 -1.574823 -1.770937 5.992282 7 1 0 -2.449090 0.543058 7.211973 8 8 0 -0.053590 2.073980 7.926790 9 8 0 1.344106 -1.586683 5.827293 10 6 0 -2.194518 1.064438 4.278713 11 6 0 -1.081059 1.223436 3.361650 12 6 0 -0.245756 2.269219 3.484800 13 6 0 -0.338263 3.195695 4.640528 14 6 0 -1.744231 3.319583 5.205826 15 6 0 -2.545432 2.074470 5.094706 16 1 0 -2.755859 0.120197 4.256668 17 1 0 -0.987241 0.490102 2.548408 18 1 0 0.555098 2.469681 2.758129 19 1 0 0.333658 2.786561 5.451385 20 1 0 -1.660198 3.597637 6.294189 21 1 0 -3.468876 2.043396 5.692807 22 1 0 -2.301437 4.147071 4.687924 23 1 0 0.058370 4.209634 4.375578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497061 0.000000 3 C 2.304561 1.349284 0.000000 4 C 2.272687 2.304175 1.498679 0.000000 5 O 1.410807 2.357192 2.357540 1.408358 0.000000 6 H 2.268553 1.089859 2.215362 3.379045 3.383928 7 H 3.379707 2.216814 1.093472 2.272651 3.384272 8 O 3.404707 3.505567 2.508340 1.217441 2.241377 9 O 1.216553 2.508026 3.505604 3.402395 2.240899 10 C 3.865477 3.144632 2.993034 3.658926 4.110965 11 C 3.923265 3.725262 3.834800 4.098416 4.132064 12 C 4.269701 4.396078 4.287334 4.079859 4.064133 13 C 4.459200 4.537091 4.004052 3.495462 3.829149 14 C 4.862467 4.477339 3.647647 3.506635 4.321158 15 C 4.386334 3.620096 2.931394 3.413536 4.254831 16 H 3.949894 2.957814 3.077154 4.102548 4.511750 17 H 4.243969 4.104740 4.519022 4.903178 4.725981 18 H 4.858940 5.222625 5.243118 4.896328 4.644008 19 H 3.749235 4.066131 3.525548 2.672258 2.882052 20 H 4.949748 4.578258 3.505420 3.145848 4.185424 21 H 4.942588 3.925288 3.069194 3.789244 4.844221 22 H 5.952995 5.513859 4.691186 4.616154 5.435307 23 H 5.440288 5.628187 5.054036 4.389422 4.678116 6 7 8 9 10 6 H 0.000000 7 H 2.758000 0.000000 8 O 4.565070 2.931400 0.000000 9 O 2.929389 4.565246 4.445435 0.000000 10 C 3.370414 2.990093 4.348702 4.684911 0.000000 11 C 4.016255 4.142393 4.756009 4.456186 1.451233 12 C 4.937282 4.661131 4.450429 4.783609 2.424761 13 C 5.293747 4.254928 3.484078 5.206719 2.849360 14 C 5.153698 3.497220 3.437068 5.830566 2.479511 15 C 4.066310 2.614828 3.772264 5.391589 1.345047 16 H 2.825524 3.001124 4.958761 4.710627 1.098717 17 H 4.161468 4.887602 5.683957 4.527615 2.186627 18 H 5.742748 5.707343 5.219400 5.147465 3.441987 19 H 4.970478 3.984553 2.604872 4.504173 3.276055 20 H 5.377735 3.285595 2.751019 6.010076 3.280967 21 H 4.269222 2.366188 4.081151 6.029955 2.140563 22 H 6.103453 4.402447 4.454299 6.889418 3.111513 23 H 6.406894 5.270321 4.145438 6.112110 3.870032 11 12 13 14 15 11 C 0.000000 12 C 1.344083 0.000000 13 C 2.465173 1.484124 0.000000 14 C 2.869602 2.512095 1.520413 0.000000 15 C 2.423248 2.813936 2.516947 1.484782 0.000000 16 H 2.196167 3.393330 3.930751 3.487170 2.136766 17 H 1.099065 2.142869 3.481145 3.954854 3.379618 18 H 2.143449 1.099820 2.206494 3.464169 3.902445 19 H 2.968464 2.114432 1.129760 2.159175 2.987215 20 H 3.817332 3.414383 2.154917 1.126460 2.131300 21 H 3.436321 3.913412 3.497974 2.200046 1.100654 22 H 3.434526 3.033094 2.182067 1.124028 2.126189 23 H 3.353167 2.156662 1.120531 2.175057 3.443234 16 17 18 19 20 16 H 0.000000 17 H 2.486562 0.000000 18 H 4.327601 2.518239 0.000000 19 H 4.252288 3.930111 2.720860 0.000000 20 H 4.176668 4.913301 4.322447 2.311629 0.000000 21 H 2.503913 4.296334 4.998642 3.881989 2.459398 22 H 4.075315 4.435997 3.833737 3.062285 1.814705 23 H 4.965634 4.273965 2.426998 1.805072 2.647468 21 22 23 21 H 0.000000 22 H 2.607326 0.000000 23 H 4.343863 2.381211 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214039 -0.648723 0.159127 2 6 0 -1.699785 -0.508192 -1.239796 3 6 0 -1.045759 0.668709 -1.327646 4 6 0 -1.114138 1.334714 0.013175 5 8 0 -1.813205 0.486878 0.894056 6 1 0 -1.862751 -1.280691 -1.991116 7 1 0 -0.449621 1.082738 -2.145498 8 8 0 -0.704757 2.387606 0.467036 9 8 0 -2.855481 -1.492125 0.756810 10 6 0 1.396122 -1.054052 -1.161616 11 6 0 1.539392 -1.787951 0.082145 12 6 0 1.894201 -1.147980 1.209578 13 6 0 1.995782 0.331978 1.254616 14 6 0 2.370468 0.953804 -0.081273 15 6 0 1.848485 0.209196 -1.255015 16 1 0 0.947722 -1.570341 -2.021595 17 1 0 1.396098 -2.877032 0.045894 18 1 0 2.096410 -1.682493 2.149265 19 1 0 0.981410 0.727515 1.556209 20 1 0 1.957845 2.001651 -0.107154 21 1 0 1.890634 0.740939 -2.217777 22 1 0 3.487910 1.028432 -0.177138 23 1 0 2.717526 0.661403 2.045915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1625664 0.6581515 0.5803346 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 450.8819710254 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999519 0.013677 0.022909 0.015791 Ang= 3.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.882666392967E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9981 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 -0.000516827 -0.000034844 0.000073796 2 6 0.001589659 -0.001775998 0.002795942 3 6 -0.000155741 0.001914012 -0.003630301 4 6 -0.000196392 -0.000871637 0.000305976 5 8 -0.000282961 -0.000699816 0.001750910 6 1 0.000096163 -0.000162396 -0.000119060 7 1 0.001921082 -0.002263612 0.003637938 8 8 0.000182277 0.000175374 0.000310023 9 8 0.000132376 -0.000208353 0.000057515 10 6 -0.001364417 0.003778843 -0.002008923 11 6 -0.000319107 -0.000278517 -0.000300396 12 6 -0.000233829 0.000824723 -0.000179227 13 6 -0.000335947 -0.001230801 0.000617581 14 6 -0.001198965 0.001052013 0.000456348 15 6 -0.000117959 0.000507804 -0.001222635 16 1 -0.000822428 -0.000139783 -0.002335871 17 1 0.000050198 -0.000167633 -0.000243649 18 1 0.000899931 -0.001435881 0.000903865 19 1 0.000883384 0.000542392 -0.000192004 20 1 -0.000491688 0.000819258 -0.000870579 21 1 0.001024347 -0.000749126 0.001223367 22 1 0.000437481 0.000257300 -0.000030877 23 1 -0.001180637 0.000146680 -0.000999739 ------------------------------------------------------------------- Cartesian Forces: Max 0.003778843 RMS 0.001226077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019601240 RMS 0.002034312 Search for a saddle point. Step number 108 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 104 105 107 108 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00180 0.00187 0.00476 0.00907 0.01321 Eigenvalues --- 0.01547 0.01981 0.02150 0.02796 0.03072 Eigenvalues --- 0.03707 0.03825 0.04060 0.04665 0.04713 Eigenvalues --- 0.05083 0.05644 0.06415 0.06775 0.07666 Eigenvalues --- 0.07975 0.08615 0.09012 0.10231 0.11103 Eigenvalues --- 0.12111 0.12408 0.13772 0.14265 0.15223 Eigenvalues --- 0.16886 0.17778 0.21203 0.23570 0.24006 Eigenvalues --- 0.25142 0.29317 0.31483 0.31840 0.32295 Eigenvalues --- 0.32817 0.33072 0.35824 0.36126 0.36384 Eigenvalues --- 0.36479 0.37261 0.38153 0.39584 0.41257 Eigenvalues --- 0.41637 0.43802 0.45994 0.49400 0.55796 Eigenvalues --- 0.65701 0.74786 0.77907 0.84328 1.18508 Eigenvalues --- 1.20113 1.96347 8.68665 Eigenvectors required to have negative eigenvalues: R10 D19 D29 D21 D28 1 0.79954 -0.21942 0.20122 -0.17703 0.17463 A14 D22 A15 A16 D23 1 -0.16938 0.15212 0.13943 -0.13210 0.11341 RFO step: Lambda0=2.899564118D-03 Lambda=-2.45901615D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.227 Iteration 1 RMS(Cart)= 0.08030471 RMS(Int)= 0.00723088 Iteration 2 RMS(Cart)= 0.01507364 RMS(Int)= 0.00046380 Iteration 3 RMS(Cart)= 0.00004021 RMS(Int)= 0.00046358 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00046358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82904 -0.00060 0.00000 -0.00100 -0.00099 2.82804 R2 2.66604 -0.00016 0.00000 0.00060 0.00060 2.66664 R3 2.29895 0.00020 0.00000 0.00002 0.00002 2.29897 R4 2.54978 0.00091 0.00000 -0.00015 -0.00014 2.54963 R5 2.05954 0.00012 0.00000 -0.00007 -0.00007 2.05946 R6 2.83209 -0.00027 0.00000 -0.00074 -0.00074 2.83135 R7 2.06636 0.00109 0.00000 0.00248 0.00248 2.06884 R8 2.66141 -0.00040 0.00000 -0.00015 -0.00015 2.66126 R9 2.30063 0.00032 0.00000 0.00027 0.00027 2.30090 R10 5.65046 0.00553 0.00000 -0.27273 -0.27273 5.37773 R11 2.74243 -0.00026 0.00000 0.00134 0.00103 2.74347 R12 2.54177 0.00077 0.00000 0.00072 0.00039 2.54216 R13 2.07627 0.00059 0.00000 0.00003 0.00003 2.07630 R14 2.53995 -0.00063 0.00000 -0.00137 -0.00132 2.53863 R15 2.07693 0.00030 0.00000 0.00055 0.00055 2.07748 R16 2.80459 -0.00042 0.00000 -0.00219 -0.00181 2.80278 R17 2.07836 -0.00020 0.00000 0.00046 0.00046 2.07882 R18 2.87316 0.00032 0.00000 0.00052 0.00074 2.87391 R19 2.13494 0.00019 0.00000 0.00204 0.00204 2.13698 R20 2.11750 -0.00005 0.00000 -0.00013 -0.00013 2.11736 R21 2.80583 0.00079 0.00000 -0.00042 -0.00047 2.80536 R22 2.12870 -0.00068 0.00000 0.00063 0.00063 2.12933 R23 2.12410 -0.00001 0.00000 -0.00049 -0.00049 2.12362 R24 2.07993 -0.00017 0.00000 0.00016 0.00016 2.08010 A1 1.88980 -0.00012 0.00000 -0.00021 -0.00021 1.88959 A2 2.35362 0.00003 0.00000 0.00104 0.00103 2.35465 A3 2.03970 0.00010 0.00000 -0.00080 -0.00081 2.03890 A4 1.88517 0.00023 0.00000 0.00027 0.00027 1.88544 A5 2.12502 -0.00029 0.00000 0.00039 0.00037 2.12539 A6 2.27293 0.00007 0.00000 -0.00077 -0.00079 2.27213 A7 1.88310 -0.00053 0.00000 0.00001 0.00001 1.88311 A8 2.26949 0.00164 0.00000 0.00160 0.00160 2.27109 A9 2.12442 -0.00075 0.00000 -0.00119 -0.00120 2.12322 A10 1.89094 0.00025 0.00000 0.00002 0.00002 1.89096 A11 2.34973 0.00001 0.00000 0.00013 0.00014 2.34986 A12 2.04247 -0.00025 0.00000 -0.00014 -0.00014 2.04233 A13 1.87525 0.00018 0.00000 -0.00019 -0.00019 1.87506 A14 1.38965 0.01960 0.00000 0.07285 0.07285 1.46250 A15 2.35228 -0.00061 0.00000 -0.07918 -0.08098 2.27130 A16 1.06282 0.00227 0.00000 0.05223 0.05501 1.11784 A17 1.39624 -0.00019 0.00000 0.02234 0.02265 1.41889 A18 2.09585 -0.00046 0.00000 0.00129 0.00258 2.09844 A19 2.06402 -0.00059 0.00000 -0.00454 -0.00487 2.05915 A20 2.12261 0.00100 0.00000 0.00275 0.00169 2.12430 A21 2.09921 0.00020 0.00000 -0.00073 -0.00158 2.09763 A22 2.04876 0.00001 0.00000 -0.00102 -0.00065 2.04811 A23 2.13400 -0.00021 0.00000 0.00112 0.00152 2.13552 A24 2.11569 0.00031 0.00000 0.00076 0.00054 2.11623 A25 2.13390 -0.00058 0.00000 -0.00220 -0.00211 2.13179 A26 2.03323 0.00027 0.00000 0.00115 0.00122 2.03445 A27 1.98018 0.00049 0.00000 0.00340 0.00360 1.98378 A28 1.87106 -0.00004 0.00000 -0.00393 -0.00400 1.86706 A29 1.93765 -0.00053 0.00000 0.00040 0.00035 1.93800 A30 1.88876 0.00023 0.00000 -0.00176 -0.00182 1.88694 A31 1.91932 -0.00034 0.00000 0.00080 0.00074 1.92006 A32 1.86176 0.00021 0.00000 0.00074 0.00076 1.86253 A33 1.98541 -0.00099 0.00000 0.00308 0.00288 1.98829 A34 1.88637 0.00013 0.00000 -0.00408 -0.00392 1.88245 A35 1.92526 0.00021 0.00000 0.00174 0.00168 1.92694 A36 1.89606 0.00074 0.00000 -0.00269 -0.00262 1.89344 A37 1.89164 0.00039 0.00000 0.00217 0.00221 1.89385 A38 1.87595 -0.00046 0.00000 -0.00050 -0.00052 1.87542 A39 2.13452 0.00047 0.00000 0.00181 0.00091 2.13543 A40 2.12628 -0.00026 0.00000 -0.00150 -0.00105 2.12523 A41 2.02165 -0.00022 0.00000 -0.00054 -0.00012 2.02153 D1 -0.01731 0.00062 0.00000 0.00026 0.00026 -0.01705 D2 3.11309 0.00114 0.00000 -0.00899 -0.00900 3.10409 D3 3.13689 -0.00028 0.00000 -0.00199 -0.00199 3.13490 D4 -0.01590 0.00023 0.00000 -0.01124 -0.01124 -0.02714 D5 0.02891 -0.00046 0.00000 0.00209 0.00209 0.03101 D6 -3.12270 0.00026 0.00000 0.00389 0.00389 -3.11881 D7 -0.00100 -0.00051 0.00000 -0.00236 -0.00236 -0.00336 D8 3.02055 0.00290 0.00000 0.00156 0.00157 3.02212 D9 -3.13012 -0.00108 0.00000 0.00793 0.00792 -3.12220 D10 -0.10858 0.00234 0.00000 0.01185 0.01185 -0.09672 D11 0.01903 0.00024 0.00000 0.00374 0.00374 0.02277 D12 -3.13391 0.00147 0.00000 0.00532 0.00532 -3.12859 D13 -3.01456 -0.00303 0.00000 -0.00001 -0.00001 -3.01456 D14 0.11569 -0.00180 0.00000 0.00157 0.00157 0.11726 D15 -1.26094 -0.00238 0.00000 0.00770 0.00770 -1.25324 D16 1.74628 0.00149 0.00000 0.01220 0.01220 1.75848 D17 -0.02952 0.00015 0.00000 -0.00350 -0.00350 -0.03302 D18 3.12114 -0.00084 0.00000 -0.00477 -0.00477 3.11637 D19 -0.36690 -0.00014 0.00000 0.10446 0.10313 -0.26377 D20 -2.19639 -0.00167 0.00000 0.03187 0.03391 -2.16249 D21 1.73016 -0.00142 0.00000 0.09169 0.09099 1.82114 D22 -1.13928 -0.00220 0.00000 -0.06770 -0.06685 -1.20613 D23 2.05394 -0.00212 0.00000 -0.05422 -0.05345 2.00049 D24 0.21268 0.00048 0.00000 -0.01996 -0.02004 0.19264 D25 -2.87729 0.00055 0.00000 -0.00648 -0.00664 -2.88393 D26 -2.96854 -0.00071 0.00000 -0.03400 -0.03411 -3.00266 D27 0.22468 -0.00064 0.00000 -0.02052 -0.02072 0.20396 D28 2.10913 0.00068 0.00000 -0.09094 -0.09002 2.01911 D29 -1.07537 0.00031 0.00000 -0.09764 -0.09684 -1.17221 D30 -0.11662 0.00060 0.00000 -0.01269 -0.01278 -0.12940 D31 2.98206 0.00023 0.00000 -0.01939 -0.01960 2.96246 D32 3.06596 0.00187 0.00000 0.00200 0.00198 3.06794 D33 -0.11854 0.00149 0.00000 -0.00470 -0.00484 -0.12338 D34 0.12427 -0.00117 0.00000 0.02801 0.02819 0.15245 D35 -3.04765 -0.00081 0.00000 0.01636 0.01642 -3.03123 D36 -3.07154 -0.00124 0.00000 0.01379 0.01403 -3.05752 D37 0.03972 -0.00088 0.00000 0.00213 0.00226 0.04199 D38 -0.51298 0.00053 0.00000 -0.00530 -0.00533 -0.51831 D39 1.57116 0.00108 0.00000 -0.00809 -0.00813 1.56303 D40 -2.68485 0.00103 0.00000 -0.00927 -0.00935 -2.69421 D41 2.65726 0.00021 0.00000 0.00577 0.00586 2.66312 D42 -1.54178 0.00076 0.00000 0.00297 0.00306 -1.53872 D43 0.48539 0.00070 0.00000 0.00179 0.00184 0.48723 D44 0.56649 0.00010 0.00000 -0.02460 -0.02470 0.54179 D45 2.67360 0.00049 0.00000 -0.02892 -0.02894 2.64466 D46 -1.56325 0.00013 0.00000 -0.03093 -0.03092 -1.59417 D47 -1.50751 -0.00031 0.00000 -0.02059 -0.02067 -1.52818 D48 0.59960 0.00009 0.00000 -0.02490 -0.02491 0.57469 D49 2.64593 -0.00027 0.00000 -0.02692 -0.02689 2.61904 D50 2.74825 -0.00050 0.00000 -0.02090 -0.02095 2.72730 D51 -1.42783 -0.00011 0.00000 -0.02522 -0.02519 -1.45302 D52 0.61851 -0.00047 0.00000 -0.02723 -0.02717 0.59133 D53 -0.28126 -0.00069 0.00000 0.03404 0.03419 -0.24707 D54 2.90084 -0.00033 0.00000 0.04040 0.04065 2.94149 D55 -2.38292 -0.00073 0.00000 0.03914 0.03916 -2.34377 D56 0.79917 -0.00038 0.00000 0.04549 0.04562 0.84480 D57 1.86697 -0.00080 0.00000 0.04001 0.03999 1.90696 D58 -1.23412 -0.00045 0.00000 0.04636 0.04646 -1.18766 Item Value Threshold Converged? Maximum Force 0.019601 0.000450 NO RMS Force 0.002034 0.000300 NO Maximum Displacement 0.273609 0.001800 NO RMS Displacement 0.086156 0.001200 NO Predicted change in Energy= 2.598513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562624 -0.818397 6.284880 2 6 0 -0.930297 -0.913400 6.327080 3 6 0 -1.401570 0.189453 6.945125 4 6 0 -0.228406 1.037995 7.330513 5 8 0 0.945430 0.399833 6.885422 6 1 0 -1.464331 -1.756301 5.888862 7 1 0 -2.430953 0.536471 7.081157 8 8 0 -0.094973 2.102906 7.905552 9 8 0 1.456532 -1.524975 5.858613 10 6 0 -2.284871 1.091980 4.293958 11 6 0 -1.131937 1.176474 3.415739 12 6 0 -0.259349 2.190024 3.542200 13 6 0 -0.334558 3.131993 4.685360 14 6 0 -1.743231 3.326108 5.224630 15 6 0 -2.611415 2.130053 5.084833 16 1 0 -2.900646 0.183067 4.250284 17 1 0 -1.046854 0.422686 2.620032 18 1 0 0.566751 2.343140 2.832089 19 1 0 0.302101 2.698095 5.513124 20 1 0 -1.662010 3.582713 6.318804 21 1 0 -3.564941 2.162861 5.633780 22 1 0 -2.243327 4.191883 4.711602 23 1 0 0.114321 4.123632 4.419667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496536 0.000000 3 C 2.304288 1.349208 0.000000 4 C 2.272723 2.303796 1.498286 0.000000 5 O 1.411126 2.356837 2.357166 1.408278 0.000000 6 H 2.268267 1.089820 2.214856 3.378455 3.383636 7 H 3.381010 2.218722 1.094786 2.272646 3.384810 8 O 3.404853 3.505345 2.508170 1.217583 2.241330 9 O 1.216564 2.508075 3.505499 3.402106 2.240636 10 C 3.965039 3.160697 2.936573 3.667782 4.198761 11 C 3.883686 3.589448 3.674708 4.020075 4.117927 12 C 4.153135 4.223384 4.109362 3.959728 3.979122 13 C 4.355340 4.406286 3.860518 3.375342 3.734078 14 C 4.859837 4.455299 3.593806 3.459032 4.306996 15 C 4.495330 3.692146 2.947938 3.451725 4.345909 16 H 4.139656 3.065550 3.083737 4.166483 4.667252 17 H 4.190682 3.942196 4.345877 4.820487 4.707788 18 H 4.681571 5.006113 5.042789 4.750947 4.511026 19 H 3.609598 3.901824 3.353567 2.517990 2.753013 20 H 4.931523 4.555272 3.460393 3.091013 4.153375 21 H 5.133091 4.109184 3.208448 3.908541 5.001832 22 H 5.954114 5.513414 4.660111 4.567889 5.410481 23 H 5.301287 5.486450 4.914634 4.255777 4.542836 6 7 8 9 10 6 H 0.000000 7 H 2.759118 0.000000 8 O 4.564609 2.930895 0.000000 9 O 2.930165 4.566915 4.445070 0.000000 10 C 3.365963 2.845770 4.342952 4.826458 0.000000 11 C 3.850712 3.941108 4.700212 4.468292 1.451779 12 C 4.746818 4.469263 4.367317 4.702259 2.423546 13 C 5.159479 4.107486 3.389109 5.125610 2.849310 14 C 5.133212 3.420778 3.376436 5.845804 2.480090 15 C 4.131103 2.560738 3.780168 5.523239 1.345254 16 H 2.917034 2.891253 4.991850 4.948650 1.098731 17 H 3.950635 4.672291 5.627249 4.533071 2.186931 18 H 5.502233 5.504985 5.122072 4.991380 3.440088 19 H 4.806569 3.821116 2.497125 4.391628 3.279999 20 H 5.359943 3.232962 2.676416 6.002130 3.269817 21 H 4.453926 2.454785 4.147918 6.234251 2.140207 22 H 6.113401 4.360279 4.379563 6.905582 3.128186 23 H 6.262929 5.140979 4.034666 5.981543 3.868182 11 12 13 14 15 11 C 0.000000 12 C 1.343386 0.000000 13 C 2.464104 1.483165 0.000000 14 C 2.875186 2.514590 1.520806 0.000000 15 C 2.425705 2.813455 2.519432 1.484531 0.000000 16 H 2.193548 3.392007 3.933225 3.488217 2.137962 17 H 1.099356 2.143371 3.480415 3.962162 3.382040 18 H 2.141798 1.100065 2.206640 3.467924 3.901410 19 H 2.961557 2.111375 1.130839 2.158938 2.999114 20 H 3.807723 3.408310 2.152537 1.126792 2.129384 21 H 3.436884 3.911826 3.503440 2.199813 1.100741 22 H 3.465132 3.051411 2.183450 1.123771 2.127424 23 H 3.353621 2.156019 1.120461 2.175893 3.441865 16 17 18 19 20 16 H 0.000000 17 H 2.480259 0.000000 18 H 4.324354 2.517307 0.000000 19 H 4.263534 3.920095 2.717348 0.000000 20 H 4.167803 4.903580 4.319850 2.299871 0.000000 21 H 2.504981 4.295538 4.995283 3.905772 2.471110 22 H 4.088458 4.473596 3.853175 3.058275 1.814419 23 H 4.964551 4.275981 2.428013 1.806395 2.656062 21 22 23 21 H 0.000000 22 H 2.591141 0.000000 23 H 4.342311 2.376634 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235780 -0.597629 0.130206 2 6 0 -1.624905 -0.577417 -1.235825 3 6 0 -0.921903 0.567242 -1.361955 4 6 0 -1.056192 1.333447 -0.081425 5 8 0 -1.841578 0.575384 0.808382 6 1 0 -1.759742 -1.400728 -1.937027 7 1 0 -0.257319 0.902214 -2.164873 8 8 0 -0.642609 2.405408 0.321511 9 8 0 -2.948698 -1.371455 0.740918 10 6 0 1.492409 -1.087926 -1.127471 11 6 0 1.458700 -1.795015 0.140027 12 6 0 1.716299 -1.141488 1.285117 13 6 0 1.850197 0.335322 1.314847 14 6 0 2.377433 0.926641 0.016688 15 6 0 1.992817 0.159001 -1.194358 16 1 0 1.147667 -1.620803 -2.024358 17 1 0 1.279307 -2.879189 0.108907 18 1 0 1.800080 -1.662600 2.250294 19 1 0 0.817173 0.756842 1.499177 20 1 0 1.968107 1.972170 -0.078078 21 1 0 2.185015 0.655383 -2.157839 22 1 0 3.498019 1.004974 0.048474 23 1 0 2.490324 0.663974 2.173717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1779836 0.6647750 0.5871222 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 452.1700400751 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999519 0.018413 0.022708 0.010380 Ang= 3.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.878468817743E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9981 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 -0.000311793 -0.000147370 0.000306718 2 6 0.001262021 -0.001533593 0.002066706 3 6 -0.000900652 0.001782989 -0.002772035 4 6 -0.000158039 -0.001233902 0.000859495 5 8 -0.000169631 -0.000716658 0.001707263 6 1 0.000123822 -0.000361662 0.000156841 7 1 0.002452948 -0.002572444 0.003468274 8 8 0.000181459 0.000155080 0.000858811 9 8 0.000134604 -0.000181447 -0.000062383 10 6 -0.001162519 0.003344722 -0.002509708 11 6 -0.002125623 -0.000182143 -0.000532651 12 6 0.001340955 0.000505812 -0.000333623 13 6 -0.000707617 -0.000629251 0.000435193 14 6 -0.000885643 0.001003946 0.000515923 15 6 -0.000046389 0.000521911 -0.002141735 16 1 -0.000871876 -0.000071381 -0.001926188 17 1 0.000030171 0.000063453 -0.000164256 18 1 0.000835093 -0.001249747 0.001040981 19 1 0.001066940 0.001247748 -0.000963434 20 1 -0.000591248 0.000993073 -0.000707976 21 1 0.001206606 -0.001069517 0.001804953 22 1 0.000440533 0.000128708 -0.000178605 23 1 -0.001144123 0.000201673 -0.000928567 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468274 RMS 0.001245262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023758591 RMS 0.002512321 Search for a saddle point. Step number 109 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 108 109 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00113 0.00371 0.00564 0.00917 0.01324 Eigenvalues --- 0.01548 0.01988 0.02151 0.02810 0.03083 Eigenvalues --- 0.03716 0.03831 0.04063 0.04666 0.04715 Eigenvalues --- 0.05107 0.05647 0.06435 0.06796 0.07751 Eigenvalues --- 0.07979 0.08617 0.09041 0.10238 0.11105 Eigenvalues --- 0.12113 0.12413 0.13788 0.14290 0.15235 Eigenvalues --- 0.16897 0.17781 0.21263 0.23761 0.24017 Eigenvalues --- 0.25147 0.29317 0.31483 0.31857 0.32307 Eigenvalues --- 0.32818 0.33076 0.35832 0.36134 0.36384 Eigenvalues --- 0.36522 0.37284 0.38166 0.39631 0.41267 Eigenvalues --- 0.41663 0.43802 0.45998 0.49402 0.55813 Eigenvalues --- 0.65994 0.74784 0.77937 0.84365 1.18511 Eigenvalues --- 1.20113 1.97675 8.69295 Eigenvectors required to have negative eigenvalues: D49 D48 D46 D52 D47 1 0.24529 0.23468 0.23301 0.23267 0.23049 D45 D51 D44 D50 D28 1 0.22240 0.22206 0.21821 0.21787 0.21290 RFO step: Lambda0=2.498041799D-03 Lambda=-2.77514753D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.08009412 RMS(Int)= 0.00437153 Iteration 2 RMS(Cart)= 0.00894681 RMS(Int)= 0.00043193 Iteration 3 RMS(Cart)= 0.00003218 RMS(Int)= 0.00043179 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00043179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82804 -0.00036 0.00000 0.00075 0.00076 2.82880 R2 2.66664 -0.00009 0.00000 -0.00009 -0.00009 2.66655 R3 2.29897 0.00023 0.00000 -0.00005 -0.00005 2.29892 R4 2.54963 0.00109 0.00000 0.00017 0.00018 2.54981 R5 2.05946 0.00016 0.00000 -0.00011 -0.00011 2.05935 R6 2.83135 -0.00011 0.00000 0.00039 0.00039 2.83174 R7 2.06884 0.00047 0.00000 -0.00332 -0.00332 2.06553 R8 2.66126 -0.00024 0.00000 -0.00026 -0.00026 2.66100 R9 2.30090 0.00056 0.00000 -0.00009 -0.00009 2.30081 R10 5.37773 0.00726 0.00000 0.24965 0.24965 5.62738 R11 2.74347 -0.00034 0.00000 0.00089 0.00125 2.74471 R12 2.54216 0.00048 0.00000 0.00043 0.00059 2.54275 R13 2.07630 0.00062 0.00000 -0.00062 -0.00062 2.07569 R14 2.53863 0.00055 0.00000 0.00079 0.00101 2.53964 R15 2.07748 0.00008 0.00000 -0.00057 -0.00057 2.07691 R16 2.80278 -0.00026 0.00000 0.00255 0.00244 2.80521 R17 2.07882 -0.00022 0.00000 -0.00086 -0.00086 2.07796 R18 2.87391 0.00057 0.00000 -0.00028 -0.00065 2.87326 R19 2.13698 -0.00058 0.00000 0.00064 0.00064 2.13761 R20 2.11736 -0.00006 0.00000 -0.00132 -0.00132 2.11604 R21 2.80536 0.00139 0.00000 0.00224 0.00204 2.80740 R22 2.12933 -0.00050 0.00000 -0.00260 -0.00260 2.12673 R23 2.12362 -0.00002 0.00000 0.00018 0.00018 2.12380 R24 2.08010 -0.00018 0.00000 -0.00113 -0.00113 2.07897 A1 1.88959 -0.00007 0.00000 0.00005 0.00006 1.88965 A2 2.35465 -0.00002 0.00000 -0.00054 -0.00054 2.35411 A3 2.03890 0.00010 0.00000 0.00048 0.00048 2.03938 A4 1.88544 0.00018 0.00000 -0.00070 -0.00071 1.88473 A5 2.12539 -0.00028 0.00000 -0.00065 -0.00066 2.12473 A6 2.27213 0.00011 0.00000 0.00151 0.00150 2.27363 A7 1.88311 -0.00053 0.00000 0.00070 0.00070 1.88381 A8 2.27109 0.00147 0.00000 -0.00582 -0.00582 2.26527 A9 2.12322 -0.00053 0.00000 0.00543 0.00543 2.12865 A10 1.89096 0.00027 0.00000 -0.00059 -0.00059 1.89037 A11 2.34986 -0.00005 0.00000 0.00129 0.00128 2.35115 A12 2.04233 -0.00022 0.00000 -0.00067 -0.00067 2.04166 A13 1.87506 0.00016 0.00000 0.00052 0.00052 1.87559 A14 1.46250 0.02376 0.00000 -0.09841 -0.09841 1.36409 A15 2.27130 0.00109 0.00000 0.08822 0.08844 2.35974 A16 1.11784 0.00308 0.00000 0.00529 0.00533 1.12317 A17 1.41889 -0.00194 0.00000 -0.08436 -0.08243 1.33646 A18 2.09844 -0.00090 0.00000 -0.00079 -0.00168 2.09676 A19 2.05915 -0.00005 0.00000 -0.00347 -0.00167 2.05748 A20 2.12430 0.00086 0.00000 0.00517 0.00410 2.12840 A21 2.09763 0.00080 0.00000 -0.00217 -0.00227 2.09537 A22 2.04811 -0.00019 0.00000 0.00001 0.00005 2.04816 A23 2.13552 -0.00062 0.00000 0.00265 0.00268 2.13819 A24 2.11623 0.00013 0.00000 -0.00696 -0.00749 2.10874 A25 2.13179 -0.00024 0.00000 0.00135 0.00160 2.13338 A26 2.03445 0.00014 0.00000 0.00594 0.00619 2.04063 A27 1.98378 0.00004 0.00000 -0.01224 -0.01353 1.97025 A28 1.86706 -0.00003 0.00000 0.00318 0.00350 1.87057 A29 1.93800 -0.00032 0.00000 0.00475 0.00516 1.94316 A30 1.88694 0.00058 0.00000 -0.00116 -0.00092 1.88602 A31 1.92006 -0.00013 0.00000 0.00139 0.00186 1.92192 A32 1.86253 -0.00011 0.00000 0.00503 0.00485 1.86738 A33 1.98829 -0.00038 0.00000 -0.01370 -0.01507 1.97322 A34 1.88245 0.00028 0.00000 0.00311 0.00361 1.88605 A35 1.92694 -0.00018 0.00000 0.00076 0.00099 1.92792 A36 1.89344 0.00064 0.00000 0.01052 0.01095 1.90439 A37 1.89385 0.00004 0.00000 -0.00178 -0.00141 1.89244 A38 1.87542 -0.00039 0.00000 0.00218 0.00199 1.87742 A39 2.13543 0.00053 0.00000 -0.00586 -0.00657 2.12886 A40 2.12523 -0.00025 0.00000 0.00050 0.00086 2.12609 A41 2.02153 -0.00031 0.00000 0.00531 0.00566 2.02719 D1 -0.01705 0.00077 0.00000 0.00130 0.00130 -0.01576 D2 3.10409 0.00140 0.00000 0.00865 0.00864 3.11274 D3 3.13490 -0.00022 0.00000 0.00194 0.00194 3.13684 D4 -0.02714 0.00041 0.00000 0.00930 0.00929 -0.01785 D5 0.03101 -0.00047 0.00000 -0.00024 -0.00024 0.03077 D6 -3.11881 0.00032 0.00000 -0.00076 -0.00076 -3.11957 D7 -0.00336 -0.00072 0.00000 -0.00173 -0.00173 -0.00509 D8 3.02212 0.00325 0.00000 0.00193 0.00192 3.02404 D9 -3.12220 -0.00142 0.00000 -0.00987 -0.00988 -3.13208 D10 -0.09672 0.00255 0.00000 -0.00622 -0.00623 -0.10295 D11 0.02277 0.00045 0.00000 0.00161 0.00161 0.02438 D12 -3.12859 0.00196 0.00000 0.00551 0.00552 -3.12307 D13 -3.01456 -0.00327 0.00000 -0.00081 -0.00082 -3.01539 D14 0.11726 -0.00176 0.00000 0.00309 0.00308 0.12034 D15 -1.25324 -0.00064 0.00000 -0.08322 -0.08322 -1.33646 D16 1.75848 0.00382 0.00000 -0.07954 -0.07954 1.67894 D17 -0.03302 0.00003 0.00000 -0.00077 -0.00077 -0.03379 D18 3.11637 -0.00117 0.00000 -0.00390 -0.00390 3.11248 D19 -0.26377 -0.00103 0.00000 0.03017 0.03182 -0.23195 D20 -2.16249 -0.00181 0.00000 0.04743 0.04785 -2.11463 D21 1.82114 -0.00248 0.00000 -0.02238 -0.02446 1.79669 D22 -1.20613 -0.00336 0.00000 -0.01395 -0.01402 -1.22015 D23 2.00049 -0.00296 0.00000 -0.02230 -0.02235 1.97814 D24 0.19264 0.00070 0.00000 0.03203 0.03201 0.22465 D25 -2.88393 0.00109 0.00000 0.02367 0.02369 -2.86024 D26 -3.00266 -0.00119 0.00000 0.05103 0.05096 -2.95170 D27 0.20396 -0.00080 0.00000 0.04267 0.04264 0.24660 D28 2.01911 0.00293 0.00000 0.13182 0.13180 2.15091 D29 -1.17221 0.00235 0.00000 0.13065 0.13068 -1.04154 D30 -0.12940 0.00030 0.00000 0.02602 0.02608 -0.10332 D31 2.96246 -0.00029 0.00000 0.02485 0.02496 2.98742 D32 3.06794 0.00230 0.00000 0.00658 0.00654 3.07448 D33 -0.12338 0.00171 0.00000 0.00540 0.00542 -0.11797 D34 0.15245 -0.00140 0.00000 -0.01852 -0.01858 0.13387 D35 -3.03123 -0.00054 0.00000 -0.00874 -0.00871 -3.03993 D36 -3.05752 -0.00180 0.00000 -0.00985 -0.00993 -3.06745 D37 0.04199 -0.00093 0.00000 -0.00007 -0.00005 0.04193 D38 -0.51831 0.00104 0.00000 -0.04673 -0.04655 -0.56486 D39 1.56303 0.00176 0.00000 -0.05332 -0.05335 1.50968 D40 -2.69421 0.00144 0.00000 -0.04296 -0.04272 -2.73693 D41 2.66312 0.00023 0.00000 -0.05591 -0.05583 2.60729 D42 -1.53872 0.00095 0.00000 -0.06249 -0.06264 -1.60136 D43 0.48723 0.00063 0.00000 -0.05213 -0.05201 0.43522 D44 0.54179 -0.00025 0.00000 0.09548 0.09539 0.63718 D45 2.64466 0.00051 0.00000 0.10229 0.10216 2.74682 D46 -1.59417 0.00011 0.00000 0.10713 0.10722 -1.48695 D47 -1.52818 -0.00062 0.00000 0.09977 0.09983 -1.42835 D48 0.57469 0.00013 0.00000 0.10657 0.10659 0.68128 D49 2.61904 -0.00026 0.00000 0.11142 0.11165 2.73069 D50 2.72730 -0.00075 0.00000 0.09366 0.09353 2.82083 D51 -1.45302 0.00001 0.00000 0.10046 0.10029 -1.35273 D52 0.59133 -0.00039 0.00000 0.10531 0.10536 0.69669 D53 -0.24707 -0.00039 0.00000 -0.08877 -0.08861 -0.33568 D54 2.94149 0.00016 0.00000 -0.08755 -0.08744 2.85405 D55 -2.34377 -0.00095 0.00000 -0.09133 -0.09111 -2.43488 D56 0.84480 -0.00040 0.00000 -0.09012 -0.08994 0.75485 D57 1.90696 -0.00086 0.00000 -0.09863 -0.09867 1.80829 D58 -1.18766 -0.00030 0.00000 -0.09742 -0.09750 -1.28516 Item Value Threshold Converged? Maximum Force 0.023759 0.000450 NO RMS Force 0.002512 0.000300 NO Maximum Displacement 0.245657 0.001800 NO RMS Displacement 0.082645 0.001200 NO Predicted change in Energy= 1.740344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503316 -0.801560 6.238558 2 6 0 -0.977399 -0.966617 6.383668 3 6 0 -1.458689 0.125512 7.013134 4 6 0 -0.304717 1.035668 7.305434 5 8 0 0.865809 0.444804 6.792012 6 1 0 -1.496179 -1.846190 6.003141 7 1 0 -2.492499 0.420029 7.211153 8 8 0 -0.182934 2.114632 7.856249 9 8 0 1.399435 -1.473164 5.763289 10 6 0 -2.210628 1.083818 4.321914 11 6 0 -1.097786 1.209251 3.397018 12 6 0 -0.237264 2.234837 3.514483 13 6 0 -0.303505 3.153786 4.678421 14 6 0 -1.718796 3.347209 5.199326 15 6 0 -2.539738 2.111193 5.126110 16 1 0 -2.782366 0.145980 4.313545 17 1 0 -1.031349 0.472599 2.584091 18 1 0 0.560732 2.417905 2.780430 19 1 0 0.314259 2.690748 5.505176 20 1 0 -1.653173 3.683039 6.271459 21 1 0 -3.458091 2.102509 5.731809 22 1 0 -2.242827 4.156499 4.621820 23 1 0 0.158475 4.145808 4.441068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496936 0.000000 3 C 2.304103 1.349301 0.000000 4 C 2.273005 2.304626 1.498491 0.000000 5 O 1.411077 2.357175 2.356721 1.408138 0.000000 6 H 2.268183 1.089763 2.215649 3.379447 3.383780 7 H 3.378332 2.214283 1.093031 2.274707 3.384454 8 O 3.404708 3.506247 2.508982 1.217534 2.240711 9 O 1.216537 2.508147 3.505246 3.402438 2.240899 10 C 3.820166 3.158476 2.954053 3.540651 3.996772 11 C 3.831611 3.697157 3.792234 3.991843 3.995757 12 C 4.145932 4.362262 4.263999 3.976665 3.893993 13 C 4.327789 4.509959 3.994469 3.374556 3.629483 14 C 4.819759 4.534472 3.706331 3.431987 4.200094 15 C 4.356816 3.673591 2.944903 3.301746 4.141236 16 H 3.924183 2.963306 3.006712 3.985184 4.420551 17 H 4.163389 4.063378 4.463128 4.810003 4.615905 18 H 4.725135 5.177273 5.220048 4.809911 4.480958 19 H 3.573487 3.976990 3.463772 2.522568 2.646586 20 H 4.976259 4.699847 3.639218 3.145793 4.135506 21 H 4.937931 3.999786 3.089971 3.682148 4.750593 22 H 5.893852 5.563428 4.752064 4.549466 5.305660 23 H 5.275068 5.585767 5.039198 4.253482 4.441249 6 7 8 9 10 6 H 0.000000 7 H 2.754578 0.000000 8 O 4.565823 2.936310 0.000000 9 O 2.929379 4.563731 4.444845 0.000000 10 C 3.452812 2.977880 4.203052 4.652771 0.000000 11 C 4.035631 4.137116 4.641273 4.362419 1.452440 12 C 4.942982 4.695209 4.343769 4.635212 2.423006 13 C 5.308213 4.322020 3.345590 5.048328 2.837074 14 C 5.259950 3.635168 3.307168 5.768658 2.476831 15 C 4.185580 2.685083 3.606688 5.363832 1.345565 16 H 2.911658 2.924937 4.814913 4.712838 1.098405 17 H 4.157253 4.852569 5.586746 4.449944 2.187308 18 H 5.727064 5.739776 5.138964 4.974062 3.440406 19 H 4.910139 3.993046 2.471165 4.310730 3.218290 20 H 5.537962 3.497817 2.670779 6.013575 3.296579 21 H 4.417572 2.439583 3.903850 6.031749 2.140491 22 H 6.204660 4.552822 4.344411 6.801627 3.087451 23 H 6.409524 5.346257 3.988195 5.904329 3.873323 11 12 13 14 15 11 C 0.000000 12 C 1.343922 0.000000 13 C 2.460507 1.484455 0.000000 14 C 2.864409 2.504198 1.520462 0.000000 15 C 2.425384 2.813186 2.507621 1.485612 0.000000 16 H 2.192801 3.388122 3.914689 3.487644 2.140372 17 H 1.099054 2.145154 3.479187 3.946572 3.379658 18 H 2.142827 1.099611 2.211514 3.451219 3.899897 19 H 2.938203 2.115393 1.131176 2.158193 2.936813 20 H 3.832819 3.420966 2.153946 1.125415 2.137410 21 H 3.438053 3.912516 3.488012 2.204079 1.100146 22 H 3.390802 2.990195 2.183943 1.123864 2.127379 23 H 3.360298 2.160318 1.119762 2.176433 3.448085 16 17 18 19 20 16 H 0.000000 17 H 2.482691 0.000000 18 H 4.323007 2.521406 0.000000 19 H 4.181497 3.906864 2.749442 0.000000 20 H 4.197534 4.928517 4.323103 2.332943 0.000000 21 H 2.509200 4.295791 4.996104 3.824659 2.459070 22 H 4.058375 4.380770 3.778011 3.076919 1.814708 23 H 4.966229 4.284450 2.430056 1.809363 2.616593 21 22 23 21 H 0.000000 22 H 2.632075 0.000000 23 H 4.349786 2.408118 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.194603 -0.597085 0.165205 2 6 0 -1.768591 -0.400910 -1.256359 3 6 0 -1.063111 0.747202 -1.325267 4 6 0 -1.012525 1.340926 0.049654 5 8 0 -1.689995 0.475837 0.930284 6 1 0 -2.019026 -1.121568 -2.034509 7 1 0 -0.506399 1.177000 -2.161965 8 8 0 -0.531128 2.351197 0.529237 9 8 0 -2.836558 -1.441996 0.760169 10 6 0 1.337838 -0.971704 -1.240210 11 6 0 1.431982 -1.812989 -0.059973 12 6 0 1.781577 -1.277611 1.122093 13 6 0 1.911204 0.192427 1.282693 14 6 0 2.388982 0.885736 0.016654 15 6 0 1.841991 0.275719 -1.222589 16 1 0 0.877353 -1.399828 -2.140853 17 1 0 1.261606 -2.890567 -0.193085 18 1 0 1.955022 -1.893340 2.016486 19 1 0 0.883841 0.592726 1.535368 20 1 0 2.070884 1.964036 0.068038 21 1 0 1.915452 0.884557 -2.135957 22 1 0 3.511092 0.865544 -0.042780 23 1 0 2.583157 0.450862 2.140340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1705934 0.6797839 0.6025186 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 453.5219710927 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998589 -0.046359 -0.025242 0.005850 Ang= -6.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.875293782111E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9981 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 -0.000364999 -0.000147701 0.000245956 2 6 0.001995086 -0.001519327 0.002392296 3 6 -0.000948313 0.001337783 -0.003543310 4 6 -0.000384372 -0.001529126 0.001256008 5 8 0.000186921 -0.001005140 0.001775783 6 1 0.000054287 -0.000204237 -0.000075500 7 1 0.002019165 -0.001500390 0.003542805 8 8 0.000126250 0.000080097 0.001089372 9 8 0.000139880 -0.000185303 0.000018848 10 6 -0.000637808 0.003219522 -0.001976672 11 6 -0.001657213 -0.000050034 -0.000294160 12 6 0.000687724 0.000715683 -0.000711041 13 6 -0.000583302 -0.000912888 0.000197584 14 6 -0.001024663 0.000901526 0.000495386 15 6 -0.000522010 0.000151143 -0.002123531 16 1 -0.001389289 -0.000013949 -0.001896116 17 1 0.000165177 0.000021904 -0.000176950 18 1 0.001076600 -0.001294076 0.001213169 19 1 0.001202154 0.001605247 -0.001333290 20 1 -0.000609967 0.000503969 -0.000486676 21 1 0.001051808 -0.000617837 0.001448287 22 1 0.000478074 0.000263095 -0.000036983 23 1 -0.001061192 0.000180039 -0.001021264 ------------------------------------------------------------------- Cartesian Forces: Max 0.003543310 RMS 0.001237674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027115015 RMS 0.002829738 Search for a saddle point. Step number 110 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 107 108 109 110 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00186 0.00340 0.00597 0.00981 0.01334 Eigenvalues --- 0.01560 0.01992 0.02151 0.02797 0.03061 Eigenvalues --- 0.03701 0.03822 0.04052 0.04664 0.04719 Eigenvalues --- 0.05067 0.05645 0.06423 0.06777 0.07698 Eigenvalues --- 0.07975 0.08602 0.08990 0.10221 0.11105 Eigenvalues --- 0.12112 0.12410 0.13773 0.14247 0.15223 Eigenvalues --- 0.16857 0.17775 0.21107 0.23544 0.23912 Eigenvalues --- 0.25139 0.29314 0.31483 0.31844 0.32305 Eigenvalues --- 0.32814 0.33071 0.35813 0.36129 0.36382 Eigenvalues --- 0.36478 0.37272 0.38150 0.39587 0.41251 Eigenvalues --- 0.41650 0.43787 0.45993 0.49378 0.55796 Eigenvalues --- 0.65769 0.74748 0.77917 0.84326 1.18509 Eigenvalues --- 1.20113 1.97045 8.68843 Eigenvectors required to have negative eigenvalues: D49 D47 D48 D39 D52 1 0.26236 0.25553 0.24879 -0.24823 0.24584 D50 D51 D46 D40 D42 1 0.23900 0.23227 0.22995 -0.22745 -0.22667 RFO step: Lambda0=3.897004161D-03 Lambda=-1.77578352D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.10187250 RMS(Int)= 0.00361763 Iteration 2 RMS(Cart)= 0.00620332 RMS(Int)= 0.00094762 Iteration 3 RMS(Cart)= 0.00001390 RMS(Int)= 0.00094757 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00094757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82880 -0.00049 0.00000 0.00017 0.00016 2.82896 R2 2.66655 -0.00020 0.00000 -0.00122 -0.00125 2.66530 R3 2.29892 0.00020 0.00000 -0.00003 -0.00003 2.29889 R4 2.54981 0.00117 0.00000 0.00030 0.00032 2.55013 R5 2.05935 0.00017 0.00000 -0.00006 -0.00006 2.05929 R6 2.83174 -0.00050 0.00000 -0.00194 -0.00191 2.82983 R7 2.06553 0.00104 0.00000 0.00459 0.00459 2.07012 R8 2.66100 0.00004 0.00000 0.00094 0.00093 2.66192 R9 2.30081 0.00058 0.00000 -0.00038 -0.00038 2.30042 R10 5.62738 0.00728 0.00000 0.21754 0.21754 5.84492 R11 2.74471 0.00016 0.00000 0.00554 0.00655 2.75126 R12 2.54275 0.00033 0.00000 0.00423 0.00525 2.54800 R13 2.07569 0.00075 0.00000 -0.00025 -0.00025 2.07544 R14 2.53964 0.00022 0.00000 -0.00076 -0.00072 2.53893 R15 2.07691 0.00013 0.00000 -0.00017 -0.00017 2.07674 R16 2.80521 -0.00074 0.00000 -0.00014 -0.00104 2.80417 R17 2.07796 -0.00024 0.00000 -0.00207 -0.00207 2.07590 R18 2.87326 0.00087 0.00000 -0.00014 -0.00118 2.87208 R19 2.13761 -0.00098 0.00000 0.00102 0.00102 2.13863 R20 2.11604 -0.00006 0.00000 -0.00383 -0.00383 2.11221 R21 2.80740 0.00145 0.00000 0.00613 0.00614 2.81354 R22 2.12673 -0.00035 0.00000 -0.00396 -0.00396 2.12276 R23 2.12380 -0.00001 0.00000 -0.00108 -0.00108 2.12271 R24 2.07897 -0.00008 0.00000 -0.00259 -0.00259 2.07638 A1 1.88965 -0.00014 0.00000 0.00012 0.00010 1.88975 A2 2.35411 0.00004 0.00000 -0.00107 -0.00106 2.35305 A3 2.03938 0.00012 0.00000 0.00097 0.00098 2.04036 A4 1.88473 0.00031 0.00000 -0.00032 -0.00031 1.88443 A5 2.12473 -0.00029 0.00000 -0.00102 -0.00105 2.12368 A6 2.27363 -0.00002 0.00000 0.00121 0.00118 2.27481 A7 1.88381 -0.00062 0.00000 0.00041 0.00035 1.88416 A8 2.26527 0.00174 0.00000 0.00255 0.00240 2.26767 A9 2.12865 -0.00067 0.00000 -0.00013 -0.00029 2.12836 A10 1.89037 0.00034 0.00000 -0.00002 0.00001 1.89037 A11 2.35115 -0.00025 0.00000 -0.00055 -0.00057 2.35058 A12 2.04166 -0.00008 0.00000 0.00056 0.00054 2.04220 A13 1.87559 0.00011 0.00000 0.00017 0.00014 1.87572 A14 1.36409 0.02712 0.00000 -0.09877 -0.09877 1.26532 A15 2.35974 0.00129 0.00000 0.12742 0.12784 2.48758 A16 1.12317 0.00304 0.00000 0.00953 0.00872 1.13189 A17 1.33646 -0.00199 0.00000 -0.08880 -0.08552 1.25094 A18 2.09676 -0.00108 0.00000 -0.00297 -0.00475 2.09201 A19 2.05748 0.00024 0.00000 -0.00284 0.00031 2.05779 A20 2.12840 0.00077 0.00000 0.00532 0.00386 2.13226 A21 2.09537 0.00115 0.00000 -0.00618 -0.00724 2.08812 A22 2.04816 -0.00028 0.00000 0.00046 0.00091 2.04907 A23 2.13819 -0.00089 0.00000 0.00467 0.00507 2.14327 A24 2.10874 0.00004 0.00000 -0.02264 -0.02532 2.08342 A25 2.13338 -0.00005 0.00000 0.00918 0.01049 2.14388 A26 2.04063 0.00002 0.00000 0.01312 0.01443 2.05507 A27 1.97025 -0.00010 0.00000 -0.02836 -0.03291 1.93734 A28 1.87057 -0.00015 0.00000 -0.00682 -0.00593 1.86463 A29 1.94316 -0.00028 0.00000 0.01965 0.02129 1.96444 A30 1.88602 0.00081 0.00000 -0.00174 -0.00129 1.88473 A31 1.92192 0.00000 0.00000 0.01200 0.01381 1.93573 A32 1.86738 -0.00026 0.00000 0.00581 0.00523 1.87261 A33 1.97322 0.00003 0.00000 -0.02415 -0.02748 1.94574 A34 1.88605 0.00040 0.00000 0.00125 0.00248 1.88853 A35 1.92792 -0.00046 0.00000 0.00253 0.00312 1.93104 A36 1.90439 0.00032 0.00000 0.00977 0.01073 1.91512 A37 1.89244 -0.00003 0.00000 0.00530 0.00622 1.89866 A38 1.87742 -0.00027 0.00000 0.00683 0.00634 1.88375 A39 2.12886 0.00021 0.00000 -0.01508 -0.01609 2.11277 A40 2.12609 0.00010 0.00000 0.00900 0.00947 2.13557 A41 2.02719 -0.00034 0.00000 0.00545 0.00589 2.03309 D1 -0.01576 0.00091 0.00000 0.01128 0.01128 -0.00448 D2 3.11274 0.00148 0.00000 0.00184 0.00186 3.11460 D3 3.13684 -0.00024 0.00000 0.00791 0.00790 -3.13844 D4 -0.01785 0.00033 0.00000 -0.00153 -0.00152 -0.01936 D5 0.03077 -0.00056 0.00000 -0.01212 -0.01212 0.01865 D6 -3.11957 0.00036 0.00000 -0.00945 -0.00945 -3.12901 D7 -0.00509 -0.00085 0.00000 -0.00571 -0.00571 -0.01079 D8 3.02404 0.00370 0.00000 0.02325 0.02328 3.04732 D9 -3.13208 -0.00149 0.00000 0.00483 0.00483 -3.12725 D10 -0.10295 0.00306 0.00000 0.03379 0.03381 -0.06914 D11 0.02438 0.00053 0.00000 -0.00168 -0.00168 0.02271 D12 -3.12307 0.00235 0.00000 -0.00464 -0.00465 -3.12773 D13 -3.01539 -0.00377 0.00000 -0.02810 -0.02807 -3.04346 D14 0.12034 -0.00195 0.00000 -0.03107 -0.03105 0.08930 D15 -1.33646 0.00035 0.00000 -0.07148 -0.07148 -1.40794 D16 1.67894 0.00549 0.00000 -0.03892 -0.03891 1.64003 D17 -0.03379 0.00004 0.00000 0.00872 0.00872 -0.02507 D18 3.11248 -0.00141 0.00000 0.01109 0.01110 3.12358 D19 -0.23195 -0.00114 0.00000 -0.04018 -0.03728 -0.26923 D20 -2.11463 -0.00211 0.00000 -0.02164 -0.02146 -2.13609 D21 1.79669 -0.00250 0.00000 -0.10419 -0.10726 1.68943 D22 -1.22015 -0.00349 0.00000 -0.02666 -0.02684 -1.24699 D23 1.97814 -0.00297 0.00000 -0.00640 -0.00654 1.97161 D24 0.22465 0.00063 0.00000 0.04306 0.04271 0.26736 D25 -2.86024 0.00114 0.00000 0.06332 0.06302 -2.79722 D26 -2.95170 -0.00151 0.00000 0.02786 0.02775 -2.92395 D27 0.24660 -0.00099 0.00000 0.04812 0.04805 0.29465 D28 2.15091 0.00290 0.00000 0.12490 0.12460 2.27550 D29 -1.04154 0.00227 0.00000 0.10955 0.10944 -0.93209 D30 -0.10332 0.00015 0.00000 -0.02746 -0.02720 -0.13052 D31 2.98742 -0.00048 0.00000 -0.04280 -0.04235 2.94507 D32 3.07448 0.00239 0.00000 -0.01145 -0.01149 3.06298 D33 -0.11797 0.00176 0.00000 -0.02680 -0.02665 -0.14462 D34 0.13387 -0.00116 0.00000 0.05258 0.05219 0.18606 D35 -3.03993 -0.00047 0.00000 0.03985 0.03996 -2.99997 D36 -3.06745 -0.00169 0.00000 0.03107 0.03057 -3.03688 D37 0.04193 -0.00100 0.00000 0.01834 0.01834 0.06028 D38 -0.56486 0.00103 0.00000 -0.15181 -0.15116 -0.71602 D39 1.50968 0.00188 0.00000 -0.17501 -0.17494 1.33474 D40 -2.73693 0.00132 0.00000 -0.16141 -0.16052 -2.89745 D41 2.60729 0.00038 0.00000 -0.13970 -0.13954 2.46775 D42 -1.60136 0.00122 0.00000 -0.16290 -0.16331 -1.76467 D43 0.43522 0.00067 0.00000 -0.14930 -0.14889 0.28633 D44 0.63718 -0.00039 0.00000 0.15690 0.15655 0.79374 D45 2.74682 0.00031 0.00000 0.15474 0.15443 2.90124 D46 -1.48695 -0.00004 0.00000 0.16513 0.16534 -1.32162 D47 -1.42835 -0.00067 0.00000 0.18346 0.18362 -1.24473 D48 0.68128 0.00002 0.00000 0.18130 0.18149 0.86277 D49 2.73069 -0.00032 0.00000 0.19170 0.19240 2.92310 D50 2.82083 -0.00083 0.00000 0.17093 0.17042 2.99124 D51 -1.35273 -0.00013 0.00000 0.16877 0.16829 -1.18444 D52 0.69669 -0.00048 0.00000 0.17917 0.17920 0.87589 D53 -0.33568 -0.00007 0.00000 -0.07359 -0.07295 -0.40863 D54 2.85405 0.00052 0.00000 -0.05921 -0.05880 2.79525 D55 -2.43488 -0.00082 0.00000 -0.06628 -0.06563 -2.50050 D56 0.75485 -0.00023 0.00000 -0.05190 -0.05147 0.70338 D57 1.80829 -0.00066 0.00000 -0.08275 -0.08281 1.72548 D58 -1.28516 -0.00007 0.00000 -0.06836 -0.06866 -1.35382 Item Value Threshold Converged? Maximum Force 0.027115 0.000450 NO RMS Force 0.002830 0.000300 NO Maximum Displacement 0.389358 0.001800 NO RMS Displacement 0.101262 0.001200 NO Predicted change in Energy= 1.848087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437930 -0.845275 6.241367 2 6 0 -1.032823 -1.027613 6.452812 3 6 0 -1.501321 0.067907 7.086385 4 6 0 -0.347951 0.993450 7.322079 5 8 0 0.809305 0.407092 6.773280 6 1 0 -1.555861 -1.916160 6.100065 7 1 0 -2.529318 0.345661 7.343494 8 8 0 -0.218530 2.082490 7.850412 9 8 0 1.319876 -1.510183 5.731470 10 6 0 -2.086874 1.068049 4.368761 11 6 0 -1.046172 1.262691 3.369403 12 6 0 -0.254355 2.346004 3.436958 13 6 0 -0.290248 3.199196 4.650527 14 6 0 -1.715737 3.384757 5.143945 15 6 0 -2.459889 2.095285 5.158495 16 1 0 -2.576326 0.086031 4.416551 17 1 0 -0.996947 0.539920 2.543027 18 1 0 0.457799 2.613617 2.644519 19 1 0 0.289029 2.651287 5.453652 20 1 0 -1.674952 3.810764 6.182547 21 1 0 -3.353949 2.052607 5.795783 22 1 0 -2.268472 4.114042 4.492477 23 1 0 0.209872 4.186676 4.495298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497021 0.000000 3 C 2.304051 1.349470 0.000000 4 C 2.272984 2.304207 1.497479 0.000000 5 O 1.410417 2.356802 2.356284 1.408629 0.000000 6 H 2.267589 1.089731 2.216376 3.379081 3.383006 7 H 3.381948 2.217812 1.095459 2.275621 3.387524 8 O 3.404669 3.505581 2.507556 1.217331 2.241342 9 O 1.216522 2.507669 3.505042 3.402920 2.240981 10 C 3.679959 3.137847 2.954426 3.428046 3.821835 11 C 3.859308 3.840974 3.930728 4.022890 3.970041 12 C 4.304443 4.591587 4.479170 4.114890 4.002723 13 C 4.406673 4.654628 4.147900 3.464944 3.675724 14 C 4.871939 4.652796 3.849746 3.511902 4.230492 15 C 4.268122 3.669368 2.957342 3.217983 4.018103 16 H 3.644589 2.787286 2.878190 3.772421 4.137602 17 H 4.201828 4.212466 4.595573 4.844195 4.601656 18 H 4.990155 5.475729 5.481694 5.015351 4.694569 19 H 3.587285 4.034838 3.541895 2.577826 2.654904 20 H 5.113358 4.888278 3.854354 3.316130 4.255053 21 H 4.793185 3.912425 3.006147 3.533754 4.582129 22 H 5.914225 5.639712 4.867041 4.629594 5.330689 23 H 5.331163 5.706572 5.158117 4.300994 4.453513 6 7 8 9 10 6 H 0.000000 7 H 2.758544 0.000000 8 O 4.565235 2.934839 0.000000 9 O 2.927549 4.567174 4.445662 0.000000 10 C 3.490686 3.092998 4.079423 4.484440 0.000000 11 C 4.221538 4.339823 4.629957 4.343544 1.455906 12 C 5.191540 4.943465 4.421459 4.755330 2.420651 13 C 5.465327 4.517540 3.389903 5.093054 2.801615 14 C 5.388826 3.838754 3.355964 5.789695 2.470989 15 C 4.218472 2.800040 3.502895 5.254933 1.348345 16 H 2.807906 2.938812 4.619140 4.411044 1.098274 17 H 4.358581 5.042854 5.581558 4.442608 2.190928 18 H 6.042723 6.012226 5.276442 5.222851 3.440516 19 H 4.968202 4.102498 2.515076 4.296238 3.054267 20 H 5.728755 3.752956 2.808891 6.122495 3.313908 21 H 4.367702 2.447262 3.748766 5.877266 2.147377 22 H 6.281360 4.732550 4.427775 6.785518 3.053908 23 H 6.552686 5.510787 3.983455 5.934175 3.875163 11 12 13 14 15 11 C 0.000000 12 C 1.343542 0.000000 13 C 2.441874 1.483905 0.000000 14 C 2.846134 2.475570 1.519839 0.000000 15 C 2.427479 2.809080 2.486764 1.488863 0.000000 16 H 2.196001 3.385060 3.869457 3.485873 2.145027 17 H 1.098963 2.147672 3.465939 3.921037 3.376393 18 H 2.147647 1.098517 2.219583 3.400889 3.886084 19 H 2.838142 2.110809 1.131714 2.157078 2.820072 20 H 3.847313 3.420800 2.153718 1.123317 2.146551 21 H 3.440512 3.906101 3.465911 2.209809 1.098773 22 H 3.299320 2.880407 2.185244 1.123291 2.134385 23 H 3.375644 2.173399 1.117735 2.184442 3.455629 16 17 18 19 20 16 H 0.000000 17 H 2.492097 0.000000 18 H 4.328361 2.535115 0.000000 19 H 3.983262 3.818814 2.814451 0.000000 20 H 4.219580 4.940062 4.301096 2.394346 0.000000 21 H 2.524758 4.292331 4.977411 3.707663 2.461653 22 H 4.040471 4.265147 3.619223 3.099084 1.816750 23 H 4.958265 4.308898 2.441591 1.811664 2.557475 21 22 23 21 H 0.000000 22 H 2.669528 0.000000 23 H 4.352739 2.479410 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183512 -0.644116 0.196973 2 6 0 -1.907391 -0.284146 -1.229650 3 6 0 -1.222816 0.878741 -1.240602 4 6 0 -1.043726 1.322353 0.178404 5 8 0 -1.625799 0.355330 1.021193 6 1 0 -2.222845 -0.924736 -2.052842 7 1 0 -0.773470 1.422220 -2.078904 8 8 0 -0.523690 2.282937 0.715744 9 8 0 -2.747904 -1.566120 0.754912 10 6 0 1.180566 -0.839014 -1.281911 11 6 0 1.479833 -1.785542 -0.216928 12 6 0 1.998508 -1.341621 0.940230 13 6 0 2.037451 0.117389 1.208086 14 6 0 2.434634 0.889758 -0.039153 15 6 0 1.696489 0.405955 -1.238231 16 1 0 0.571524 -1.190331 -2.125624 17 1 0 1.334737 -2.853130 -0.433539 18 1 0 2.363999 -2.015915 1.726668 19 1 0 0.986252 0.426899 1.490859 20 1 0 2.207007 1.976141 0.133471 21 1 0 1.651309 1.091678 -2.095578 22 1 0 3.537396 0.793561 -0.230054 23 1 0 2.703014 0.377891 2.067445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1786752 0.6716527 0.5941088 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 452.9778966340 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998831 -0.039038 -0.027476 -0.007573 Ang= -5.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.853668584235E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9982 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 -0.000158232 -0.000487100 0.000735394 2 6 0.001349980 -0.000649329 0.001161985 3 6 -0.002938203 0.000339441 -0.001511676 4 6 0.000140936 -0.000723327 0.000689405 5 8 0.000176181 -0.000429488 0.001607772 6 1 0.000000935 -0.000347671 0.000253988 7 1 0.003814030 -0.001605072 0.002061990 8 8 0.000444467 0.000080776 0.001123792 9 8 0.000186227 -0.000221625 -0.000016194 10 6 -0.001274540 0.004790653 -0.002253379 11 6 -0.004565664 -0.001421513 -0.000209175 12 6 0.004056899 -0.000417450 -0.001331737 13 6 -0.000865664 0.000032349 0.000761795 14 6 -0.001253982 0.000364037 0.002352958 15 6 0.000496317 -0.000371179 -0.005019061 16 1 -0.001631910 0.000048129 -0.001814234 17 1 -0.000094307 0.000168858 0.000014218 18 1 0.001574597 -0.001613763 0.001206406 19 1 0.001302705 0.002617263 -0.000367825 20 1 -0.001089462 0.000208856 -0.000002374 21 1 0.001460945 -0.001165223 0.002062815 22 1 0.000330484 0.000351745 0.000226878 23 1 -0.001462738 0.000450634 -0.001733739 ------------------------------------------------------------------- Cartesian Forces: Max 0.005019061 RMS 0.001629899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025703991 RMS 0.002658523 Search for a saddle point. Step number 111 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 110 111 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00173 0.00425 0.00598 0.01008 0.01332 Eigenvalues --- 0.01567 0.01984 0.02158 0.02777 0.03033 Eigenvalues --- 0.03672 0.03799 0.04031 0.04661 0.04716 Eigenvalues --- 0.05006 0.05641 0.06386 0.06735 0.07602 Eigenvalues --- 0.07955 0.08558 0.08926 0.10190 0.11101 Eigenvalues --- 0.12109 0.12394 0.13756 0.14171 0.15195 Eigenvalues --- 0.16781 0.17764 0.20723 0.23071 0.23645 Eigenvalues --- 0.25123 0.29310 0.31482 0.31810 0.32300 Eigenvalues --- 0.32803 0.33042 0.35773 0.36117 0.36355 Eigenvalues --- 0.36402 0.37252 0.38111 0.39484 0.41185 Eigenvalues --- 0.41597 0.43675 0.45981 0.49281 0.55759 Eigenvalues --- 0.65333 0.74558 0.77871 0.84193 1.18507 Eigenvalues --- 1.20113 1.95878 8.67205 Eigenvectors required to have negative eigenvalues: R10 D29 D28 D58 D57 1 0.56708 0.23857 0.23031 -0.18959 -0.18204 D56 D49 D55 D52 D46 1 -0.17692 0.17066 -0.16937 0.16666 0.16631 RFO step: Lambda0=2.375414447D-03 Lambda=-4.11994083D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.199 Iteration 1 RMS(Cart)= 0.05865456 RMS(Int)= 0.00742352 Iteration 2 RMS(Cart)= 0.01488963 RMS(Int)= 0.00022105 Iteration 3 RMS(Cart)= 0.00006512 RMS(Int)= 0.00022016 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00022016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82896 -0.00022 0.00000 0.00146 0.00147 2.83043 R2 2.66530 0.00012 0.00000 -0.00004 -0.00004 2.66526 R3 2.29889 0.00026 0.00000 -0.00003 -0.00003 2.29886 R4 2.55013 0.00070 0.00000 0.00014 0.00014 2.55027 R5 2.05929 0.00020 0.00000 -0.00002 -0.00002 2.05928 R6 2.82983 0.00042 0.00000 0.00182 0.00182 2.83164 R7 2.07012 -0.00108 0.00000 -0.00712 -0.00712 2.06300 R8 2.66192 -0.00016 0.00000 -0.00086 -0.00087 2.66106 R9 2.30042 0.00061 0.00000 -0.00001 -0.00001 2.30041 R10 5.84492 0.00639 0.00000 0.28284 0.28284 6.12776 R11 2.75126 -0.00089 0.00000 -0.00439 -0.00447 2.74679 R12 2.54800 -0.00147 0.00000 -0.00375 -0.00388 2.54412 R13 2.07544 0.00061 0.00000 -0.00017 -0.00017 2.07527 R14 2.53893 0.00245 0.00000 0.00376 0.00383 2.54276 R15 2.07674 -0.00013 0.00000 -0.00128 -0.00128 2.07546 R16 2.80417 0.00169 0.00000 0.00703 0.00719 2.81137 R17 2.07590 -0.00024 0.00000 -0.00109 -0.00109 2.07481 R18 2.87208 0.00151 0.00000 0.00102 0.00106 2.87314 R19 2.13863 -0.00086 0.00000 -0.00087 -0.00087 2.13776 R20 2.11221 -0.00002 0.00000 -0.00060 -0.00060 2.11161 R21 2.81354 0.00084 0.00000 0.00034 0.00028 2.81382 R22 2.12276 0.00004 0.00000 -0.00133 -0.00133 2.12143 R23 2.12271 -0.00007 0.00000 0.00060 0.00060 2.12331 R24 2.07638 0.00005 0.00000 -0.00001 -0.00001 2.07637 A1 1.88975 -0.00006 0.00000 0.00037 0.00037 1.89012 A2 2.35305 -0.00001 0.00000 -0.00100 -0.00101 2.35204 A3 2.04036 0.00008 0.00000 0.00061 0.00060 2.04097 A4 1.88443 0.00026 0.00000 -0.00074 -0.00075 1.88368 A5 2.12368 -0.00013 0.00000 -0.00030 -0.00033 2.12335 A6 2.27481 -0.00010 0.00000 0.00133 0.00129 2.27611 A7 1.88416 -0.00049 0.00000 0.00020 0.00021 1.88437 A8 2.26767 0.00120 0.00000 -0.00168 -0.00168 2.26599 A9 2.12836 -0.00042 0.00000 0.00125 0.00124 2.12961 A10 1.89037 0.00018 0.00000 -0.00012 -0.00012 1.89025 A11 2.35058 0.00014 0.00000 0.00015 0.00015 2.35073 A12 2.04220 -0.00031 0.00000 -0.00001 -0.00001 2.04219 A13 1.87572 0.00011 0.00000 0.00027 0.00027 1.87599 A14 1.26532 0.02570 0.00000 -0.06486 -0.06486 1.20046 A15 2.48758 -0.00010 0.00000 0.05411 0.05345 2.54102 A16 1.13189 0.00200 0.00000 -0.03137 -0.03012 1.10177 A17 1.25094 -0.00086 0.00000 -0.02463 -0.02401 1.22693 A18 2.09201 -0.00051 0.00000 0.00452 0.00468 2.09670 A19 2.05779 0.00010 0.00000 0.00219 0.00242 2.06021 A20 2.13226 0.00035 0.00000 -0.00555 -0.00625 2.12601 A21 2.08812 0.00087 0.00000 -0.00047 -0.00097 2.08715 A22 2.04907 -0.00030 0.00000 0.00170 0.00187 2.05094 A23 2.14327 -0.00057 0.00000 0.00010 0.00027 2.14354 A24 2.08342 -0.00057 0.00000 -0.00101 -0.00131 2.08211 A25 2.14388 0.00016 0.00000 0.00300 0.00302 2.14690 A26 2.05507 0.00045 0.00000 -0.00104 -0.00103 2.05404 A27 1.93734 0.00019 0.00000 -0.00090 -0.00106 1.93628 A28 1.86463 0.00029 0.00000 0.00434 0.00436 1.86899 A29 1.96444 -0.00039 0.00000 -0.00105 -0.00098 1.96346 A30 1.88473 -0.00021 0.00000 -0.00482 -0.00480 1.87993 A31 1.93573 0.00031 0.00000 0.00137 0.00144 1.93717 A32 1.87261 -0.00020 0.00000 0.00104 0.00102 1.87362 A33 1.94574 -0.00064 0.00000 -0.00850 -0.00887 1.93686 A34 1.88853 0.00057 0.00000 0.00712 0.00730 1.89584 A35 1.93104 0.00030 0.00000 -0.00204 -0.00208 1.92896 A36 1.91512 0.00067 0.00000 0.00828 0.00842 1.92355 A37 1.89866 -0.00044 0.00000 -0.00521 -0.00517 1.89349 A38 1.88375 -0.00044 0.00000 0.00083 0.00079 1.88455 A39 2.11277 0.00167 0.00000 -0.00426 -0.00489 2.10788 A40 2.13557 -0.00104 0.00000 -0.00047 -0.00016 2.13541 A41 2.03309 -0.00065 0.00000 0.00517 0.00546 2.03855 D1 -0.00448 0.00048 0.00000 -0.00133 -0.00133 -0.00581 D2 3.11460 0.00137 0.00000 0.01098 0.01097 3.12557 D3 -3.13844 -0.00039 0.00000 0.00312 0.00312 -3.13532 D4 -0.01936 0.00050 0.00000 0.01542 0.01542 -0.00394 D5 0.01865 -0.00031 0.00000 0.00139 0.00139 0.02004 D6 -3.12901 0.00038 0.00000 -0.00216 -0.00216 -3.13118 D7 -0.01079 -0.00043 0.00000 0.00072 0.00072 -0.01007 D8 3.04732 0.00350 0.00000 -0.00231 -0.00231 3.04501 D9 -3.12725 -0.00142 0.00000 -0.01298 -0.01299 -3.14024 D10 -0.06914 0.00250 0.00000 -0.01602 -0.01602 -0.08516 D11 0.02271 0.00025 0.00000 0.00013 0.00012 0.02283 D12 -3.12773 0.00210 0.00000 0.00268 0.00268 -3.12505 D13 -3.04346 -0.00339 0.00000 0.00303 0.00303 -3.04043 D14 0.08930 -0.00155 0.00000 0.00558 0.00558 0.09488 D15 -1.40794 0.00009 0.00000 -0.04191 -0.04192 -1.44986 D16 1.64003 0.00451 0.00000 -0.04538 -0.04538 1.59465 D17 -0.02507 0.00005 0.00000 -0.00095 -0.00095 -0.02602 D18 3.12358 -0.00142 0.00000 -0.00299 -0.00299 3.12058 D19 -0.26923 -0.00061 0.00000 -0.01651 -0.01679 -0.28601 D20 -2.13609 -0.00221 0.00000 0.01938 0.02035 -2.11574 D21 1.68943 -0.00155 0.00000 -0.03480 -0.03548 1.65394 D22 -1.24699 -0.00232 0.00000 0.03875 0.03887 -1.20812 D23 1.97161 -0.00228 0.00000 0.01997 0.02007 1.99168 D24 0.26736 0.00041 0.00000 0.01772 0.01776 0.28512 D25 -2.79722 0.00044 0.00000 -0.00106 -0.00104 -2.79826 D26 -2.92395 -0.00087 0.00000 0.04316 0.04317 -2.88078 D27 0.29465 -0.00083 0.00000 0.02438 0.02437 0.31902 D28 2.27550 0.00139 0.00000 0.08597 0.08623 2.36173 D29 -0.93209 0.00110 0.00000 0.09442 0.09463 -0.83746 D30 -0.13052 0.00081 0.00000 0.03434 0.03430 -0.09622 D31 2.94507 0.00052 0.00000 0.04278 0.04271 2.98778 D32 3.06298 0.00215 0.00000 0.00754 0.00764 3.07062 D33 -0.14462 0.00186 0.00000 0.01598 0.01604 -0.12857 D34 0.18606 -0.00198 0.00000 -0.04414 -0.04410 0.14195 D35 -2.99997 -0.00073 0.00000 -0.01824 -0.01819 -3.01816 D36 -3.03688 -0.00200 0.00000 -0.02423 -0.02420 -3.06108 D37 0.06028 -0.00076 0.00000 0.00167 0.00172 0.06200 D38 -0.71602 0.00229 0.00000 0.02048 0.02049 -0.69553 D39 1.33474 0.00232 0.00000 0.01677 0.01673 1.35147 D40 -2.89745 0.00204 0.00000 0.02016 0.02016 -2.87729 D41 2.46775 0.00111 0.00000 -0.00422 -0.00416 2.46360 D42 -1.76467 0.00114 0.00000 -0.00792 -0.00792 -1.77258 D43 0.28633 0.00086 0.00000 -0.00453 -0.00449 0.28184 D44 0.79374 -0.00119 0.00000 0.02786 0.02778 0.82152 D45 2.90124 -0.00038 0.00000 0.03753 0.03748 2.93873 D46 -1.32162 -0.00040 0.00000 0.04165 0.04166 -1.27996 D47 -1.24473 -0.00151 0.00000 0.02598 0.02595 -1.21878 D48 0.86277 -0.00070 0.00000 0.03565 0.03565 0.89842 D49 2.92310 -0.00072 0.00000 0.03977 0.03983 2.96292 D50 2.99124 -0.00132 0.00000 0.02684 0.02678 3.01802 D51 -1.18444 -0.00051 0.00000 0.03651 0.03648 -1.14796 D52 0.87589 -0.00053 0.00000 0.04063 0.04066 0.91654 D53 -0.40863 -0.00044 0.00000 -0.05471 -0.05461 -0.46324 D54 2.79525 -0.00015 0.00000 -0.06250 -0.06238 2.73286 D55 -2.50050 -0.00119 0.00000 -0.06364 -0.06358 -2.56409 D56 0.70338 -0.00089 0.00000 -0.07144 -0.07136 0.63202 D57 1.72548 -0.00078 0.00000 -0.06635 -0.06633 1.65915 D58 -1.35382 -0.00049 0.00000 -0.07414 -0.07411 -1.42793 Item Value Threshold Converged? Maximum Force 0.025704 0.000450 NO RMS Force 0.002659 0.000300 NO Maximum Displacement 0.214714 0.001800 NO RMS Displacement 0.063004 0.001200 NO Predicted change in Energy=-1.697437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379024 -0.836824 6.221139 2 6 0 -1.074004 -1.056882 6.510421 3 6 0 -1.539325 0.034267 7.153959 4 6 0 -0.401013 0.994902 7.317512 5 8 0 0.741681 0.433037 6.716262 6 1 0 -1.586077 -1.969241 6.205663 7 1 0 -2.557376 0.286178 7.457115 8 8 0 -0.274251 2.093329 7.826695 9 8 0 1.250691 -1.483767 5.672006 10 6 0 -2.030209 1.065100 4.353846 11 6 0 -1.025182 1.295234 3.329281 12 6 0 -0.231760 2.379096 3.408550 13 6 0 -0.271937 3.222676 4.633312 14 6 0 -1.697233 3.378877 5.139022 15 6 0 -2.395826 2.064507 5.178470 16 1 0 -2.488680 0.068935 4.412787 17 1 0 -0.989665 0.591956 2.486447 18 1 0 0.466301 2.668866 2.612171 19 1 0 0.318555 2.679286 5.430668 20 1 0 -1.665757 3.832328 6.165497 21 1 0 -3.246227 1.975971 5.868597 22 1 0 -2.278296 4.071349 4.471679 23 1 0 0.210653 4.219117 4.482209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497798 0.000000 3 C 2.304130 1.349545 0.000000 4 C 2.272820 2.305239 1.498440 0.000000 5 O 1.410395 2.357740 2.356604 1.408170 0.000000 6 H 2.268089 1.089723 2.217092 3.380344 3.383800 7 H 3.378049 2.213692 1.091691 2.274133 3.384406 8 O 3.404464 3.506566 2.508529 1.217324 2.240926 9 O 1.216506 2.507863 3.504968 3.402883 2.241361 10 C 3.592841 3.173004 3.023941 3.382680 3.696469 11 C 3.857501 3.956575 4.059870 4.047934 3.916226 12 C 4.315768 4.704989 4.608257 4.150256 3.959253 13 C 4.407322 4.741462 4.257450 3.490640 3.626042 14 C 4.822236 4.684560 3.907854 3.479848 4.136902 15 C 4.147852 3.642029 2.959396 3.114295 3.856222 16 H 3.509168 2.769267 2.901120 3.695023 3.984193 17 H 4.226423 4.349500 4.732739 4.883448 4.573199 18 H 5.032110 5.608038 5.620630 5.068986 4.681701 19 H 3.604377 4.130864 3.663001 2.629659 2.622484 20 H 5.097569 4.936954 3.926615 3.313262 4.201700 21 H 4.602015 3.785325 2.887192 3.340223 4.359195 22 H 5.849113 5.648499 4.902931 4.592111 5.234093 23 H 5.349277 5.796563 5.264374 4.336893 4.428022 6 7 8 9 10 6 H 0.000000 7 H 2.756169 0.000000 8 O 4.566520 2.935139 0.000000 9 O 2.927068 4.562970 4.445644 0.000000 10 C 3.582416 3.242670 4.025087 4.358736 0.000000 11 C 4.386909 4.517171 4.628994 4.288451 1.453538 12 C 5.344721 5.116608 4.427581 4.716206 2.419626 13 C 5.581689 4.671201 3.387200 5.054492 2.797276 14 C 5.454580 3.959570 3.301681 5.711360 2.465956 15 C 4.240512 2.894957 3.393377 5.111840 1.346289 16 H 2.860639 3.052843 4.544957 4.240213 1.098187 17 H 4.554998 5.220993 5.593227 4.413118 2.189470 18 H 6.215905 6.188159 5.298200 5.217492 3.440648 19 H 5.083015 4.254931 2.536870 4.272953 3.046610 20 H 5.802255 3.877943 2.778487 6.083590 3.327530 21 H 4.293531 2.419361 3.560977 5.677209 2.145427 22 H 6.322547 4.828896 4.380056 6.689832 3.018769 23 H 6.670405 5.655092 3.992454 5.917785 3.871145 11 12 13 14 15 11 C 0.000000 12 C 1.345570 0.000000 13 C 2.445998 1.487711 0.000000 14 C 2.840489 2.478246 1.520398 0.000000 15 C 2.426920 2.813319 2.479810 1.489012 0.000000 16 H 2.195363 3.382162 3.861173 3.479873 2.139439 17 H 1.098286 2.149084 3.470569 3.911999 3.375305 18 H 2.150728 1.097941 2.221871 3.401466 3.891389 19 H 2.852552 2.117055 1.131251 2.153575 2.794534 20 H 3.858925 3.430596 2.159166 1.122613 2.152304 21 H 3.441593 3.911694 3.453491 2.213551 1.098770 22 H 3.253026 2.860468 2.184456 1.123610 2.130911 23 H 3.377221 2.175811 1.117417 2.185735 3.452660 16 17 18 19 20 16 H 0.000000 17 H 2.496274 0.000000 18 H 4.328252 2.539527 0.000000 19 H 3.966179 3.838857 2.822386 0.000000 20 H 4.232295 4.948992 4.304119 2.409767 0.000000 21 H 2.515958 4.294940 4.986710 3.659795 2.456032 22 H 4.008373 4.208075 3.599658 3.098570 1.816962 23 H 4.951285 4.310468 2.442473 1.811711 2.550290 21 22 23 21 H 0.000000 22 H 2.697940 0.000000 23 H 4.347850 2.493354 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138094 -0.690615 0.223848 2 6 0 -2.012137 -0.211150 -1.189533 3 6 0 -1.357868 0.969046 -1.171068 4 6 0 -1.048738 1.303866 0.256398 5 8 0 -1.522659 0.256024 1.069028 6 1 0 -2.403150 -0.789089 -2.026546 7 1 0 -1.005491 1.586263 -1.999719 8 8 0 -0.501483 2.234912 0.818130 9 8 0 -2.622024 -1.671896 0.755624 10 6 0 1.107724 -0.775820 -1.314304 11 6 0 1.524714 -1.764490 -0.333781 12 6 0 2.083383 -1.359796 0.821498 13 6 0 2.098590 0.090180 1.154093 14 6 0 2.394329 0.927665 -0.079911 15 6 0 1.561671 0.489070 -1.233806 16 1 0 0.438870 -1.100480 -2.122539 17 1 0 1.415625 -2.823598 -0.603264 18 1 0 2.520334 -2.055005 1.550356 19 1 0 1.060003 0.359916 1.512295 20 1 0 2.188100 2.004784 0.159970 21 1 0 1.387038 1.228056 -2.027971 22 1 0 3.476891 0.837448 -0.367000 23 1 0 2.809655 0.331631 1.981565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1755678 0.6815165 0.5978057 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 453.6456282659 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999461 -0.024432 -0.020015 -0.008909 Ang= -3.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.854275416717E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9982 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 -0.000393150 -0.000329541 0.000306396 2 6 0.002067884 -0.000534001 0.001900418 3 6 -0.000786891 0.000024631 -0.002481812 4 6 -0.000448213 -0.000859648 0.000674134 5 8 0.000539518 -0.000940591 0.001702682 6 1 -0.000109777 -0.000122656 -0.000122930 7 1 0.001676451 -0.000865708 0.002900780 8 8 0.000437129 0.000013200 0.001141865 9 8 0.000194958 -0.000241668 0.000206154 10 6 -0.001785067 0.001870040 -0.001617266 11 6 -0.000667005 0.000963309 -0.000584362 12 6 0.000084843 0.000445868 0.000138410 13 6 -0.000356283 -0.001612035 -0.000104120 14 6 -0.001098349 0.000563237 0.001103152 15 6 -0.000476993 0.001567160 -0.003285370 16 1 -0.001783816 -0.000473842 -0.002300762 17 1 0.000099908 -0.000094930 -0.000244215 18 1 0.001856199 -0.001933791 0.001202125 19 1 0.001610978 0.002209881 -0.000463560 20 1 -0.000731257 -0.000281749 -0.000015670 21 1 0.001205434 -0.000553741 0.001364367 22 1 0.000403995 0.000740633 0.000447369 23 1 -0.001540495 0.000445943 -0.001867784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003285370 RMS 0.001209458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026881188 RMS 0.002736400 Search for a saddle point. Step number 112 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 111 112 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00168 0.00422 0.00605 0.01035 0.01339 Eigenvalues --- 0.01591 0.01978 0.02175 0.02767 0.03029 Eigenvalues --- 0.03675 0.03798 0.04030 0.04660 0.04716 Eigenvalues --- 0.04992 0.05636 0.06366 0.06716 0.07545 Eigenvalues --- 0.07951 0.08553 0.08897 0.10183 0.11103 Eigenvalues --- 0.12104 0.12394 0.13748 0.14146 0.15191 Eigenvalues --- 0.16778 0.17763 0.20659 0.22882 0.23627 Eigenvalues --- 0.25122 0.29309 0.31482 0.31798 0.32294 Eigenvalues --- 0.32802 0.33050 0.35760 0.36113 0.36330 Eigenvalues --- 0.36391 0.37238 0.38094 0.39444 0.41171 Eigenvalues --- 0.41583 0.43699 0.45969 0.49284 0.55758 Eigenvalues --- 0.65043 0.74604 0.77852 0.84173 1.18504 Eigenvalues --- 1.20113 1.94899 8.66552 Eigenvectors required to have negative eigenvalues: R10 D29 D28 D21 A15 1 0.65965 0.21225 0.20176 -0.18441 0.17337 D49 A14 D46 D48 D52 1 0.15877 -0.15598 0.15440 0.14858 0.14492 RFO step: Lambda0=2.734180993D-03 Lambda=-3.73627110D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.203 Iteration 1 RMS(Cart)= 0.05437215 RMS(Int)= 0.00802979 Iteration 2 RMS(Cart)= 0.01617568 RMS(Int)= 0.00016854 Iteration 3 RMS(Cart)= 0.00007190 RMS(Int)= 0.00016702 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83043 -0.00056 0.00000 0.00076 0.00076 2.83119 R2 2.66526 -0.00014 0.00000 -0.00083 -0.00083 2.66443 R3 2.29886 0.00018 0.00000 -0.00006 -0.00006 2.29880 R4 2.55027 0.00053 0.00000 -0.00075 -0.00075 2.54952 R5 2.05928 0.00019 0.00000 0.00019 0.00019 2.05947 R6 2.83164 -0.00017 0.00000 -0.00043 -0.00043 2.83121 R7 2.06300 0.00117 0.00000 0.00033 0.00033 2.06333 R8 2.66106 0.00019 0.00000 0.00093 0.00093 2.66199 R9 2.30041 0.00054 0.00000 -0.00024 -0.00024 2.30017 R10 6.12776 0.00637 0.00000 0.28846 0.28846 6.41622 R11 2.74679 0.00083 0.00000 0.00136 0.00126 2.74805 R12 2.54412 0.00089 0.00000 0.00049 0.00037 2.54449 R13 2.07527 0.00105 0.00000 0.00001 0.00001 2.07528 R14 2.54276 -0.00019 0.00000 -0.00065 -0.00062 2.54213 R15 2.07546 0.00025 0.00000 0.00006 0.00006 2.07552 R16 2.81137 -0.00077 0.00000 -0.00015 -0.00001 2.81136 R17 2.07481 -0.00020 0.00000 0.00024 0.00024 2.07505 R18 2.87314 0.00110 0.00000 0.00045 0.00052 2.87365 R19 2.13776 -0.00055 0.00000 -0.00004 -0.00004 2.13771 R20 2.11161 -0.00002 0.00000 -0.00002 -0.00002 2.11159 R21 2.81382 0.00094 0.00000 0.00103 0.00100 2.81483 R22 2.12143 -0.00015 0.00000 -0.00115 -0.00115 2.12028 R23 2.12331 -0.00002 0.00000 0.00011 0.00011 2.12343 R24 2.07637 -0.00003 0.00000 -0.00046 -0.00046 2.07591 A1 1.89012 -0.00018 0.00000 0.00001 0.00001 1.89014 A2 2.35204 0.00008 0.00000 -0.00074 -0.00074 2.35130 A3 2.04097 0.00012 0.00000 0.00074 0.00074 2.04170 A4 1.88368 0.00050 0.00000 -0.00025 -0.00026 1.88342 A5 2.12335 -0.00023 0.00000 -0.00093 -0.00094 2.12241 A6 2.27611 -0.00026 0.00000 0.00125 0.00124 2.27735 A7 1.88437 -0.00057 0.00000 0.00062 0.00062 1.88499 A8 2.26599 0.00118 0.00000 -0.00361 -0.00361 2.26237 A9 2.12961 -0.00030 0.00000 0.00306 0.00306 2.13267 A10 1.89025 0.00019 0.00000 -0.00043 -0.00044 1.88981 A11 2.35073 0.00005 0.00000 0.00100 0.00100 2.35173 A12 2.04219 -0.00023 0.00000 -0.00055 -0.00055 2.04164 A13 1.87599 0.00006 0.00000 0.00014 0.00014 1.87613 A14 1.20046 0.02688 0.00000 -0.05497 -0.05497 1.14549 A15 2.54102 -0.00050 0.00000 0.05002 0.04946 2.59048 A16 1.10177 0.00277 0.00000 -0.02563 -0.02438 1.07739 A17 1.22693 -0.00053 0.00000 -0.00942 -0.00916 1.21777 A18 2.09670 -0.00164 0.00000 -0.00144 -0.00099 2.09571 A19 2.06021 0.00017 0.00000 -0.00111 -0.00122 2.05899 A20 2.12601 0.00144 0.00000 0.00279 0.00239 2.12840 A21 2.08715 0.00110 0.00000 -0.00163 -0.00195 2.08520 A22 2.05094 -0.00034 0.00000 0.00061 0.00075 2.05168 A23 2.14354 -0.00077 0.00000 0.00148 0.00162 2.14516 A24 2.08211 0.00040 0.00000 0.00073 0.00066 2.08276 A25 2.14690 -0.00051 0.00000 -0.00217 -0.00213 2.14476 A26 2.05404 0.00012 0.00000 0.00147 0.00151 2.05555 A27 1.93628 0.00013 0.00000 -0.00608 -0.00606 1.93022 A28 1.86899 0.00003 0.00000 0.00397 0.00397 1.87296 A29 1.96346 -0.00043 0.00000 -0.00077 -0.00079 1.96268 A30 1.87993 0.00042 0.00000 0.00134 0.00133 1.88126 A31 1.93717 0.00003 0.00000 -0.00017 -0.00017 1.93699 A32 1.87362 -0.00015 0.00000 0.00229 0.00229 1.87591 A33 1.93686 -0.00023 0.00000 -0.00522 -0.00535 1.93151 A34 1.89584 0.00047 0.00000 0.00359 0.00367 1.89951 A35 1.92896 -0.00006 0.00000 -0.00096 -0.00098 1.92799 A36 1.92355 0.00030 0.00000 0.00271 0.00275 1.92630 A37 1.89349 -0.00015 0.00000 -0.00018 -0.00015 1.89334 A38 1.88455 -0.00033 0.00000 0.00021 0.00019 1.88474 A39 2.10788 0.00088 0.00000 -0.00308 -0.00346 2.10442 A40 2.13541 -0.00032 0.00000 0.00034 0.00052 2.13592 A41 2.03855 -0.00057 0.00000 0.00314 0.00331 2.04186 D1 -0.00581 0.00060 0.00000 -0.00111 -0.00111 -0.00692 D2 3.12557 0.00136 0.00000 0.00572 0.00571 3.13128 D3 -3.13532 -0.00049 0.00000 -0.00269 -0.00269 -3.13801 D4 -0.00394 0.00026 0.00000 0.00414 0.00414 0.00020 D5 0.02004 -0.00048 0.00000 -0.00119 -0.00119 0.01885 D6 -3.13118 0.00039 0.00000 0.00006 0.00006 -3.13112 D7 -0.01007 -0.00046 0.00000 0.00280 0.00280 -0.00727 D8 3.04501 0.00373 0.00000 0.00396 0.00396 3.04897 D9 -3.14024 -0.00131 0.00000 -0.00482 -0.00483 3.13812 D10 -0.08516 0.00288 0.00000 -0.00366 -0.00367 -0.08883 D11 0.02283 0.00018 0.00000 -0.00363 -0.00363 0.01920 D12 -3.12505 0.00225 0.00000 0.00107 0.00107 -3.12397 D13 -3.04043 -0.00371 0.00000 -0.00429 -0.00429 -3.04472 D14 0.09488 -0.00163 0.00000 0.00041 0.00041 0.09529 D15 -1.44986 0.00044 0.00000 -0.02825 -0.02825 -1.47811 D16 1.59465 0.00514 0.00000 -0.02712 -0.02711 1.56753 D17 -0.02602 0.00020 0.00000 0.00286 0.00286 -0.02316 D18 3.12058 -0.00146 0.00000 -0.00090 -0.00090 3.11969 D19 -0.28601 -0.00094 0.00000 -0.05458 -0.05497 -0.34098 D20 -2.11574 -0.00191 0.00000 -0.00988 -0.00936 -2.12510 D21 1.65394 -0.00148 0.00000 -0.06095 -0.06108 1.59286 D22 -1.20812 -0.00217 0.00000 0.03752 0.03765 -1.17047 D23 1.99168 -0.00205 0.00000 0.02898 0.02911 2.02080 D24 0.28512 0.00034 0.00000 0.01201 0.01199 0.29711 D25 -2.79826 0.00046 0.00000 0.00346 0.00345 -2.79481 D26 -2.88078 -0.00109 0.00000 0.02285 0.02280 -2.85798 D27 0.31902 -0.00097 0.00000 0.01430 0.01426 0.33328 D28 2.36173 0.00100 0.00000 0.06110 0.06138 2.42311 D29 -0.83746 0.00073 0.00000 0.06979 0.07006 -0.76741 D30 -0.09622 0.00061 0.00000 0.01057 0.01051 -0.08570 D31 2.98778 0.00034 0.00000 0.01927 0.01919 3.00696 D32 3.07062 0.00212 0.00000 -0.00063 -0.00068 3.06994 D33 -0.12857 0.00184 0.00000 0.00807 0.00800 -0.12058 D34 0.14195 -0.00134 0.00000 -0.01392 -0.01388 0.12807 D35 -3.01816 -0.00085 0.00000 -0.01180 -0.01177 -3.02992 D36 -3.06108 -0.00145 0.00000 -0.00494 -0.00490 -3.06598 D37 0.06200 -0.00096 0.00000 -0.00282 -0.00279 0.05921 D38 -0.69553 0.00134 0.00000 -0.00395 -0.00392 -0.69945 D39 1.35147 0.00194 0.00000 -0.00330 -0.00330 1.34818 D40 -2.87729 0.00153 0.00000 0.00155 0.00156 -2.87573 D41 2.46360 0.00089 0.00000 -0.00593 -0.00589 2.45771 D42 -1.77258 0.00148 0.00000 -0.00528 -0.00526 -1.77785 D43 0.28184 0.00107 0.00000 -0.00042 -0.00041 0.28143 D44 0.82152 -0.00079 0.00000 0.02350 0.02348 0.84500 D45 2.93873 -0.00026 0.00000 0.02594 0.02592 2.96465 D46 -1.27996 -0.00041 0.00000 0.02780 0.02781 -1.25215 D47 -1.21878 -0.00115 0.00000 0.02128 0.02127 -1.19751 D48 0.89842 -0.00062 0.00000 0.02372 0.02371 0.92214 D49 2.96292 -0.00076 0.00000 0.02559 0.02560 2.98853 D50 3.01802 -0.00123 0.00000 0.01781 0.01781 3.03583 D51 -1.14796 -0.00071 0.00000 0.02025 0.02025 -1.12770 D52 0.91654 -0.00085 0.00000 0.02212 0.02214 0.93869 D53 -0.46324 -0.00009 0.00000 -0.02778 -0.02771 -0.49095 D54 2.73286 0.00016 0.00000 -0.03593 -0.03585 2.69701 D55 -2.56409 -0.00073 0.00000 -0.03067 -0.03063 -2.59472 D56 0.63202 -0.00047 0.00000 -0.03882 -0.03878 0.59324 D57 1.65915 -0.00041 0.00000 -0.03237 -0.03236 1.62679 D58 -1.42793 -0.00016 0.00000 -0.04052 -0.04050 -1.46843 Item Value Threshold Converged? Maximum Force 0.026881 0.000450 NO RMS Force 0.002736 0.000300 NO Maximum Displacement 0.223824 0.001800 NO RMS Displacement 0.062644 0.001200 NO Predicted change in Energy=-6.487605D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319744 -0.862780 6.224344 2 6 0 -1.119138 -1.089258 6.574954 3 6 0 -1.563398 0.003072 7.230431 4 6 0 -0.426527 0.972948 7.337719 5 8 0 0.694597 0.412363 6.694945 6 1 0 -1.635454 -2.009430 6.302164 7 1 0 -2.570271 0.246526 7.575558 8 8 0 -0.284660 2.075379 7.833791 9 8 0 1.171760 -1.509832 5.645376 10 6 0 -1.964683 1.061239 4.335546 11 6 0 -0.994514 1.335096 3.287458 12 6 0 -0.226931 2.436947 3.367527 13 6 0 -0.267547 3.265297 4.602620 14 6 0 -1.691787 3.380210 5.122981 15 6 0 -2.340417 2.040514 5.179862 16 1 0 -2.379999 0.046700 4.400694 17 1 0 -0.959707 0.644317 2.434276 18 1 0 0.448986 2.752548 2.561744 19 1 0 0.345098 2.728999 5.387941 20 1 0 -1.668124 3.846281 6.143329 21 1 0 -3.157184 1.912358 5.903206 22 1 0 -2.302688 4.043537 4.452588 23 1 0 0.186931 4.275265 4.454254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498199 0.000000 3 C 2.303939 1.349148 0.000000 4 C 2.272976 2.305257 1.498214 0.000000 5 O 1.409954 2.357731 2.356439 1.408663 0.000000 6 H 2.267965 1.089823 2.217439 3.380600 3.383563 7 H 3.377651 2.211631 1.091868 2.275938 3.385608 8 O 3.404174 3.506558 2.508719 1.217197 2.240878 9 O 1.216475 2.507830 3.504621 3.403342 2.241453 10 C 3.533838 3.217846 3.108232 3.374427 3.613803 11 C 3.896566 4.086643 4.200589 4.105895 3.913502 12 C 4.398688 4.849510 4.757302 4.236220 4.002483 13 C 4.473915 4.855662 4.384829 3.572241 3.666439 14 C 4.823092 4.734162 3.982824 3.507258 4.119953 15 C 4.073882 3.637757 2.993286 3.075552 3.762667 16 H 3.382524 2.758184 2.945531 3.646931 3.853627 17 H 4.274687 4.491761 4.876345 4.943282 4.576442 18 H 5.148003 5.772723 5.779787 5.171405 4.756063 19 H 3.687965 4.258177 3.803657 2.735097 2.682762 20 H 5.112088 4.984700 3.995374 3.350250 4.204584 21 H 4.460218 3.689793 2.819051 3.224407 4.208687 22 H 5.838511 5.678980 4.958661 4.612210 5.215104 23 H 5.436024 5.914498 5.387248 4.426737 4.494489 6 7 8 9 10 6 H 0.000000 7 H 2.754043 0.000000 8 O 4.566858 2.938606 0.000000 9 O 2.925991 4.562147 4.445678 0.000000 10 C 3.661282 3.395316 4.011069 4.261847 0.000000 11 C 4.548088 4.696360 4.660585 4.283239 1.454206 12 C 5.510563 5.291192 4.481248 4.766760 2.418557 13 C 5.708096 4.822227 3.443351 5.095174 2.794543 14 C 5.517414 4.075149 3.321307 5.690809 2.464174 15 C 4.261289 3.001764 3.357185 5.015680 1.346487 16 H 2.897863 3.186832 4.504680 4.072717 1.098189 17 H 4.739153 5.402309 5.626579 4.415278 2.190577 18 H 6.404066 6.366662 5.365750 5.310279 3.439868 19 H 5.216426 4.409957 2.608830 4.326353 3.037112 20 H 5.857956 3.977862 2.812069 6.082832 3.333540 21 H 4.225547 2.432329 3.464841 5.524275 2.145698 22 H 6.364318 4.923600 4.402115 6.658411 3.003673 23 H 6.799504 5.794432 4.059946 5.987988 3.869560 11 12 13 14 15 11 C 0.000000 12 C 1.345240 0.000000 13 C 2.446182 1.487705 0.000000 14 C 2.835106 2.473291 1.520671 0.000000 15 C 2.426987 2.812213 2.475902 1.489544 0.000000 16 H 2.195183 3.378819 3.855203 3.479601 2.141019 17 H 1.098320 2.149753 3.471359 3.905149 3.375496 18 H 2.149307 1.098068 2.222949 3.396587 3.891311 19 H 2.854743 2.120044 1.131230 2.154804 2.780162 20 H 3.862098 3.430501 2.161699 1.122004 2.154308 21 H 3.442748 3.910402 3.445572 2.216016 1.098526 22 H 3.225601 2.840291 2.184025 1.123668 2.131303 23 H 3.376658 2.175240 1.117407 2.185841 3.450812 16 17 18 19 20 16 H 0.000000 17 H 2.498235 0.000000 18 H 4.325101 2.538759 0.000000 19 H 3.949119 3.843508 2.828204 0.000000 20 H 4.240326 4.950910 4.301878 2.423220 0.000000 21 H 2.518380 4.297710 4.987559 3.632957 2.452553 22 H 3.997921 4.175150 3.579616 3.100592 1.816642 23 H 4.946995 4.310321 2.443140 1.813209 2.545237 21 22 23 21 H 0.000000 22 H 2.715950 0.000000 23 H 4.343489 2.500381 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.114402 -0.745152 0.245263 2 6 0 -2.102262 -0.196685 -1.148881 3 6 0 -1.490639 1.005427 -1.116547 4 6 0 -1.093207 1.284751 0.300729 5 8 0 -1.475566 0.183804 1.091962 6 1 0 -2.534644 -0.748315 -1.983425 7 1 0 -1.222037 1.672382 -1.938253 8 8 0 -0.541822 2.208721 0.869781 9 8 0 -2.528158 -1.767000 0.759504 10 6 0 1.062662 -0.757341 -1.302035 11 6 0 1.602331 -1.738074 -0.373792 12 6 0 2.217586 -1.320046 0.747094 13 6 0 2.190406 0.125526 1.097592 14 6 0 2.372147 0.981027 -0.146406 15 6 0 1.461790 0.526850 -1.234392 16 1 0 0.340612 -1.102620 -2.053996 17 1 0 1.526152 -2.797576 -0.652999 18 1 0 2.733770 -2.003545 1.434216 19 1 0 1.166942 0.349254 1.524381 20 1 0 2.162901 2.051547 0.116454 21 1 0 1.176582 1.272085 -1.989402 22 1 0 3.430841 0.915319 -0.517188 23 1 0 2.944781 0.389578 1.878485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1776250 0.6755269 0.5879965 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 452.8575090115 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 -0.008945 -0.015739 -0.013625 Ang= -2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.854999855717E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9982 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 -0.000406772 -0.000246203 0.000315816 2 6 0.002473758 -0.000902708 0.001682350 3 6 -0.001734097 0.000316738 -0.002534197 4 6 -0.000104794 -0.000873388 0.000620454 5 8 0.000464597 -0.000758519 0.001766156 6 1 -0.000217151 0.000008402 -0.000227003 7 1 0.001985442 -0.000580228 0.002916854 8 8 0.000375979 0.000120570 0.000859848 9 8 0.000245240 -0.000298069 0.000157178 10 6 -0.001429383 0.001848949 -0.001574275 11 6 -0.001011075 0.000413428 0.000029642 12 6 0.000673125 0.000453564 -0.000519152 13 6 -0.000502544 -0.001384198 0.000112167 14 6 -0.001174018 0.000320305 0.001369106 15 6 -0.000217495 0.001108000 -0.003406875 16 1 -0.001995907 -0.000420915 -0.002193664 17 1 0.000099618 0.000001582 -0.000161045 18 1 0.001875191 -0.001715880 0.001256268 19 1 0.001264504 0.002131966 -0.000470735 20 1 -0.000597848 -0.000399072 0.000115230 21 1 0.001023911 -0.000313682 0.001091770 22 1 0.000380224 0.000809492 0.000504661 23 1 -0.001470505 0.000359868 -0.001710555 ------------------------------------------------------------------- Cartesian Forces: Max 0.003406875 RMS 0.001201925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024619821 RMS 0.002492150 Search for a saddle point. Step number 113 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 112 113 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00183 0.00394 0.00608 0.01035 0.01336 Eigenvalues --- 0.01593 0.01972 0.02174 0.02756 0.03021 Eigenvalues --- 0.03669 0.03792 0.04027 0.04660 0.04714 Eigenvalues --- 0.04970 0.05632 0.06338 0.06694 0.07490 Eigenvalues --- 0.07947 0.08544 0.08876 0.10176 0.11100 Eigenvalues --- 0.12102 0.12390 0.13731 0.14111 0.15183 Eigenvalues --- 0.16761 0.17761 0.20556 0.22714 0.23590 Eigenvalues --- 0.25118 0.29308 0.31482 0.31780 0.32285 Eigenvalues --- 0.32800 0.33046 0.35748 0.36107 0.36295 Eigenvalues --- 0.36385 0.37223 0.38077 0.39405 0.41152 Eigenvalues --- 0.41560 0.43693 0.45961 0.49271 0.55743 Eigenvalues --- 0.64740 0.74592 0.77827 0.84137 1.18501 Eigenvalues --- 1.20113 1.93793 8.65919 Eigenvectors required to have negative eigenvalues: R10 D29 D28 A14 D21 1 -0.78921 -0.19737 -0.18086 0.15805 0.14023 A15 D58 D56 D57 D54 1 -0.13606 0.13208 0.12135 0.11650 0.11293 RFO step: Lambda0=2.093372810D-03 Lambda=-3.95648181D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.116 Iteration 1 RMS(Cart)= 0.04658562 RMS(Int)= 0.00829429 Iteration 2 RMS(Cart)= 0.01690911 RMS(Int)= 0.00010981 Iteration 3 RMS(Cart)= 0.00007557 RMS(Int)= 0.00010730 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83119 -0.00053 0.00000 0.00088 0.00088 2.83207 R2 2.66443 -0.00007 0.00000 -0.00038 -0.00038 2.66405 R3 2.29880 0.00026 0.00000 -0.00001 -0.00001 2.29880 R4 2.54952 0.00087 0.00000 0.00013 0.00013 2.54965 R5 2.05947 0.00015 0.00000 0.00004 0.00004 2.05951 R6 2.83121 -0.00004 0.00000 0.00066 0.00066 2.83187 R7 2.06333 0.00076 0.00000 -0.00223 -0.00223 2.06110 R8 2.66199 0.00001 0.00000 -0.00008 -0.00008 2.66191 R9 2.30017 0.00050 0.00000 -0.00008 -0.00008 2.30009 R10 6.41622 0.00552 0.00000 0.29163 0.29163 6.70785 R11 2.74805 0.00048 0.00000 -0.00139 -0.00146 2.74659 R12 2.54449 0.00041 0.00000 -0.00085 -0.00093 2.54356 R13 2.07528 0.00101 0.00000 0.00010 0.00010 2.07538 R14 2.54213 0.00033 0.00000 0.00083 0.00085 2.54298 R15 2.07552 0.00013 0.00000 -0.00045 -0.00045 2.07507 R16 2.81136 -0.00033 0.00000 0.00230 0.00239 2.81375 R17 2.07505 -0.00026 0.00000 -0.00029 -0.00029 2.07476 R18 2.87365 0.00095 0.00000 0.00055 0.00059 2.87424 R19 2.13771 -0.00065 0.00000 -0.00068 -0.00068 2.13704 R20 2.11159 -0.00005 0.00000 -0.00030 -0.00030 2.11129 R21 2.81483 0.00053 0.00000 0.00052 0.00050 2.81533 R22 2.12028 -0.00007 0.00000 -0.00090 -0.00090 2.11938 R23 2.12343 -0.00003 0.00000 0.00016 0.00016 2.12358 R24 2.07591 -0.00001 0.00000 -0.00024 -0.00024 2.07567 A1 1.89014 -0.00017 0.00000 0.00028 0.00028 1.89042 A2 2.35130 0.00004 0.00000 -0.00097 -0.00097 2.35034 A3 2.04170 0.00013 0.00000 0.00069 0.00069 2.04239 A4 1.88342 0.00046 0.00000 -0.00037 -0.00037 1.88305 A5 2.12241 -0.00014 0.00000 -0.00016 -0.00017 2.12224 A6 2.27735 -0.00032 0.00000 0.00055 0.00054 2.27789 A7 1.88499 -0.00067 0.00000 0.00006 0.00006 1.88505 A8 2.26237 0.00144 0.00000 -0.00008 -0.00008 2.26229 A9 2.13267 -0.00048 0.00000 0.00042 0.00041 2.13308 A10 1.88981 0.00026 0.00000 0.00008 0.00007 1.88989 A11 2.35173 -0.00002 0.00000 0.00009 0.00009 2.35182 A12 2.04164 -0.00024 0.00000 -0.00016 -0.00016 2.04148 A13 1.87613 0.00012 0.00000 0.00007 0.00006 1.87619 A14 1.14549 0.02462 0.00000 -0.05179 -0.05179 1.09370 A15 2.59048 -0.00106 0.00000 0.03740 0.03701 2.62749 A16 1.07739 0.00220 0.00000 -0.02111 -0.02032 1.05708 A17 1.21777 -0.00005 0.00000 -0.00802 -0.00787 1.20990 A18 2.09571 -0.00134 0.00000 0.00183 0.00209 2.09780 A19 2.05899 0.00014 0.00000 0.00013 0.00006 2.05905 A20 2.12840 0.00119 0.00000 -0.00181 -0.00207 2.12633 A21 2.08520 0.00096 0.00000 -0.00168 -0.00190 2.08330 A22 2.05168 -0.00027 0.00000 0.00142 0.00151 2.05320 A23 2.14516 -0.00070 0.00000 0.00064 0.00074 2.14590 A24 2.08276 -0.00003 0.00000 0.00031 0.00024 2.08301 A25 2.14476 -0.00010 0.00000 0.00058 0.00060 2.14536 A26 2.05555 0.00014 0.00000 -0.00079 -0.00076 2.05478 A27 1.93022 0.00044 0.00000 -0.00160 -0.00159 1.92862 A28 1.87296 -0.00008 0.00000 0.00140 0.00139 1.87436 A29 1.96268 -0.00045 0.00000 -0.00052 -0.00052 1.96216 A30 1.88126 0.00019 0.00000 -0.00123 -0.00125 1.88001 A31 1.93699 -0.00003 0.00000 0.00030 0.00031 1.93730 A32 1.87591 -0.00007 0.00000 0.00176 0.00176 1.87768 A33 1.93151 -0.00048 0.00000 -0.00496 -0.00505 1.92646 A34 1.89951 0.00047 0.00000 0.00405 0.00411 1.90362 A35 1.92799 0.00004 0.00000 -0.00210 -0.00212 1.92587 A36 1.92630 0.00032 0.00000 0.00298 0.00301 1.92930 A37 1.89334 -0.00002 0.00000 -0.00042 -0.00041 1.89292 A38 1.88474 -0.00033 0.00000 0.00058 0.00057 1.88530 A39 2.10442 0.00112 0.00000 -0.00285 -0.00312 2.10131 A40 2.13592 -0.00036 0.00000 0.00065 0.00077 2.13669 A41 2.04186 -0.00076 0.00000 0.00252 0.00264 2.04450 D1 -0.00692 0.00053 0.00000 -0.00033 -0.00033 -0.00725 D2 3.13128 0.00120 0.00000 0.00693 0.00692 3.13820 D3 -3.13801 -0.00046 0.00000 -0.00103 -0.00103 -3.13904 D4 0.00020 0.00020 0.00000 0.00622 0.00622 0.00642 D5 0.01885 -0.00046 0.00000 -0.00290 -0.00290 0.01595 D6 -3.13112 0.00034 0.00000 -0.00235 -0.00235 -3.13347 D7 -0.00727 -0.00038 0.00000 0.00324 0.00324 -0.00403 D8 3.04897 0.00352 0.00000 0.00869 0.00869 3.05766 D9 3.13812 -0.00112 0.00000 -0.00488 -0.00489 3.13323 D10 -0.08883 0.00278 0.00000 0.00056 0.00056 -0.08827 D11 0.01920 0.00010 0.00000 -0.00514 -0.00514 0.01406 D12 -3.12397 0.00197 0.00000 -0.00291 -0.00291 -3.12688 D13 -3.04472 -0.00356 0.00000 -0.01007 -0.01007 -3.05479 D14 0.09529 -0.00169 0.00000 -0.00784 -0.00784 0.08745 D15 -1.47811 0.00013 0.00000 -0.03340 -0.03340 -1.51151 D16 1.56753 0.00452 0.00000 -0.02729 -0.02729 1.54024 D17 -0.02316 0.00023 0.00000 0.00483 0.00483 -0.01834 D18 3.11969 -0.00127 0.00000 0.00305 0.00305 3.12274 D19 -0.34098 -0.00071 0.00000 -0.03758 -0.03783 -0.37881 D20 -2.12510 -0.00175 0.00000 -0.00102 -0.00065 -2.12575 D21 1.59286 -0.00076 0.00000 -0.04179 -0.04192 1.55094 D22 -1.17047 -0.00160 0.00000 0.03117 0.03124 -1.13923 D23 2.02080 -0.00157 0.00000 0.02276 0.02283 2.04363 D24 0.29711 0.00015 0.00000 0.00828 0.00828 0.30539 D25 -2.79481 0.00018 0.00000 -0.00013 -0.00013 -2.79494 D26 -2.85798 -0.00097 0.00000 0.02020 0.02018 -2.83780 D27 0.33328 -0.00093 0.00000 0.01179 0.01177 0.34506 D28 2.42311 0.00019 0.00000 0.05324 0.05339 2.47650 D29 -0.76741 0.00000 0.00000 0.06135 0.06149 -0.70592 D30 -0.08570 0.00071 0.00000 0.01520 0.01517 -0.07053 D31 3.00696 0.00053 0.00000 0.02331 0.02327 3.03023 D32 3.06994 0.00188 0.00000 0.00278 0.00278 3.07272 D33 -0.12058 0.00170 0.00000 0.01089 0.01088 -0.10970 D34 0.12807 -0.00127 0.00000 -0.01869 -0.01866 0.10941 D35 -3.02992 -0.00089 0.00000 -0.01146 -0.01144 -3.04136 D36 -3.06598 -0.00129 0.00000 -0.00979 -0.00977 -3.07575 D37 0.05921 -0.00090 0.00000 -0.00256 -0.00254 0.05667 D38 -0.69945 0.00131 0.00000 0.00685 0.00686 -0.69259 D39 1.34818 0.00174 0.00000 0.00531 0.00531 1.35349 D40 -2.87573 0.00135 0.00000 0.00806 0.00806 -2.86767 D41 2.45771 0.00095 0.00000 -0.00003 0.00000 2.45771 D42 -1.77785 0.00137 0.00000 -0.00156 -0.00155 -1.77940 D43 0.28143 0.00098 0.00000 0.00118 0.00119 0.28262 D44 0.84500 -0.00081 0.00000 0.01433 0.01432 0.85932 D45 2.96465 -0.00041 0.00000 0.01753 0.01753 2.98218 D46 -1.25215 -0.00050 0.00000 0.01946 0.01947 -1.23268 D47 -1.19751 -0.00106 0.00000 0.01426 0.01425 -1.18326 D48 0.92214 -0.00067 0.00000 0.01746 0.01746 0.93960 D49 2.98853 -0.00076 0.00000 0.01939 0.01940 3.00792 D50 3.03583 -0.00109 0.00000 0.01270 0.01269 3.04853 D51 -1.12770 -0.00069 0.00000 0.01590 0.01590 -1.11180 D52 0.93869 -0.00078 0.00000 0.01783 0.01784 0.95653 D53 -0.49095 -0.00008 0.00000 -0.02550 -0.02545 -0.51640 D54 2.69701 0.00009 0.00000 -0.03315 -0.03309 2.66392 D55 -2.59472 -0.00056 0.00000 -0.02929 -0.02926 -2.62398 D56 0.59324 -0.00039 0.00000 -0.03693 -0.03691 0.55633 D57 1.62679 -0.00034 0.00000 -0.03146 -0.03145 1.59535 D58 -1.46843 -0.00017 0.00000 -0.03910 -0.03909 -1.50752 Item Value Threshold Converged? Maximum Force 0.024620 0.000450 NO RMS Force 0.002492 0.000300 NO Maximum Displacement 0.216553 0.001800 NO RMS Displacement 0.055257 0.001200 NO Predicted change in Energy=-1.001453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268369 -0.876882 6.226778 2 6 0 -1.152920 -1.121314 6.634441 3 6 0 -1.586163 -0.031340 7.301259 4 6 0 -0.460559 0.956487 7.355137 5 8 0 0.643536 0.405827 6.675460 6 1 0 -1.664261 -2.052786 6.392262 7 1 0 -2.579259 0.196955 7.690153 8 8 0 -0.315802 2.065236 7.835953 9 8 0 1.105704 -1.516550 5.618914 10 6 0 -1.912401 1.063219 4.313047 11 6 0 -0.973345 1.369647 3.246867 12 6 0 -0.219899 2.481495 3.330483 13 6 0 -0.260626 3.298777 4.574439 14 6 0 -1.681093 3.380235 5.112049 15 6 0 -2.288832 2.021708 5.179820 16 1 0 -2.297246 0.036887 4.381401 17 1 0 -0.943815 0.691668 2.383586 18 1 0 0.439590 2.817739 2.519663 19 1 0 0.370360 2.768036 5.348416 20 1 0 -1.661575 3.853759 6.128524 21 1 0 -3.070826 1.859659 5.933942 22 1 0 -2.316206 4.021079 4.442149 23 1 0 0.171357 4.318755 4.428564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498665 0.000000 3 C 2.304070 1.349218 0.000000 4 C 2.272834 2.305649 1.498562 0.000000 5 O 1.409754 2.358197 2.356755 1.408622 0.000000 6 H 2.268302 1.089845 2.217797 3.381087 3.383919 7 H 3.376919 2.210612 1.090687 2.275524 3.385209 8 O 3.403933 3.506921 2.509053 1.217154 2.240695 9 O 1.216472 2.507766 3.504609 3.403464 2.241745 10 C 3.490289 3.276869 3.199047 3.372470 3.542029 11 C 3.933016 4.208657 4.333175 4.160713 3.911330 12 C 4.461572 4.976635 4.893677 4.310616 4.030234 13 C 4.521746 4.957519 4.503584 3.641234 3.687948 14 C 4.813114 4.781274 4.054688 3.520753 4.085983 15 C 4.004650 3.644833 3.034675 3.034680 3.666987 16 H 3.289798 2.779766 3.005971 3.614165 3.747936 17 H 4.324334 4.626056 5.011872 5.001998 4.584928 18 H 5.236625 5.914695 5.923224 5.258929 4.809320 19 H 3.750647 4.370501 3.934219 2.828263 2.723179 20 H 5.110118 5.026532 4.058939 3.367671 4.183409 21 H 4.327198 3.613207 2.765802 3.106286 4.057088 22 H 5.818502 5.709955 5.012941 4.617430 5.178591 23 H 5.498876 6.017803 5.501325 4.502110 4.536794 6 7 8 9 10 6 H 0.000000 7 H 2.753739 0.000000 8 O 4.567351 2.938532 0.000000 9 O 2.925462 4.561259 4.445800 0.000000 10 C 3.754224 3.549642 3.995502 4.179648 0.000000 11 C 4.699353 4.867952 4.687848 4.275416 1.453431 12 C 5.658655 5.458244 4.525675 4.793589 2.416920 13 C 5.823564 4.970416 3.487426 5.113234 2.791846 14 C 5.581841 4.193637 3.318568 5.657000 2.461802 15 C 4.296697 3.117025 3.309046 4.922901 1.345993 16 H 2.968327 3.324604 4.469256 3.940137 1.098242 17 H 4.911268 5.574861 5.657685 4.420871 2.190668 18 H 6.568502 6.535742 5.422160 5.369835 3.438957 19 H 5.335693 4.560092 2.674432 4.355638 3.031400 20 H 5.912431 4.080813 2.815179 6.062817 3.338560 21 H 4.182787 2.467894 3.354112 5.379725 2.145593 22 H 6.412474 5.024207 4.398278 6.615103 2.988087 23 H 6.915355 5.932376 4.114119 6.028327 3.867028 11 12 13 14 15 11 C 0.000000 12 C 1.345689 0.000000 13 C 2.447848 1.488971 0.000000 14 C 2.832362 2.473216 1.520982 0.000000 15 C 2.427344 2.812817 2.472046 1.489810 0.000000 16 H 2.194569 3.375783 3.850326 3.477278 2.139406 17 H 1.098081 2.150383 3.473269 3.900830 3.375944 18 H 2.149926 1.097913 2.223466 3.396198 3.892863 19 H 2.859640 2.121925 1.130871 2.153861 2.767080 20 H 3.866319 3.433741 2.164681 1.121529 2.156363 21 H 3.443822 3.910558 3.437519 2.217886 1.098396 22 H 3.203447 2.828538 2.182804 1.123751 2.131289 23 H 3.376979 2.175865 1.117248 2.186216 3.448672 16 17 18 19 20 16 H 0.000000 17 H 2.500356 0.000000 18 H 4.323133 2.540178 0.000000 19 H 3.938326 3.850789 2.830036 0.000000 20 H 4.245589 4.953641 4.302570 2.432308 0.000000 21 H 2.516209 4.300396 4.989813 3.606903 2.449548 22 H 3.984701 4.148026 3.569088 3.099851 1.816700 23 H 4.942734 4.310603 2.443133 1.813962 2.542779 21 22 23 21 H 0.000000 22 H 2.732515 0.000000 23 H 4.338786 2.505347 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.087514 -0.795514 0.265877 2 6 0 -2.188916 -0.198163 -1.104848 3 6 0 -1.619464 1.024419 -1.067357 4 6 0 -1.133526 1.266437 0.329417 5 8 0 -1.426189 0.126138 1.102903 6 1 0 -2.662696 -0.733588 -1.927415 7 1 0 -1.437338 1.731985 -1.877158 8 8 0 -0.574410 2.188119 0.894532 9 8 0 -2.430324 -1.849750 0.766747 10 6 0 1.036845 -0.744412 -1.289079 11 6 0 1.677016 -1.710577 -0.412056 12 6 0 2.328267 -1.277639 0.683076 13 6 0 2.261183 0.163904 1.049802 14 6 0 2.340232 1.034465 -0.194891 15 6 0 1.374866 0.556830 -1.224196 16 1 0 0.280637 -1.111870 -1.995662 17 1 0 1.636386 -2.768466 -0.703604 18 1 0 2.908564 -1.944073 1.334641 19 1 0 1.254168 0.343529 1.532010 20 1 0 2.120948 2.097609 0.087011 21 1 0 0.991923 1.300965 -1.935597 22 1 0 3.374522 0.997164 -0.632692 23 1 0 3.046321 0.452191 1.790540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1813917 0.6713435 0.5794993 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 452.3037593051 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.006096 -0.013359 -0.013120 Ang= -2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.856140307982E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9982 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 -0.000543575 -0.000207644 0.000211787 2 6 0.002728518 -0.000579216 0.001862479 3 6 -0.001172862 0.000183273 -0.002891949 4 6 -0.000221822 -0.000921818 0.000622204 5 8 0.000550328 -0.000908284 0.001694355 6 1 -0.000301772 0.000094328 -0.000372087 7 1 0.001332217 -0.000253427 0.002953148 8 8 0.000335432 0.000127084 0.000832093 9 8 0.000266489 -0.000289395 0.000206353 10 6 -0.001703554 0.000599665 -0.000955598 11 6 0.000009553 0.001188628 0.000018600 12 6 -0.000206456 0.000874863 -0.000242297 13 6 -0.000365557 -0.001934141 -0.000054476 14 6 -0.001049452 0.000199697 0.000969587 15 6 -0.000214327 0.001579343 -0.003024113 16 1 -0.002062567 -0.000577857 -0.002288782 17 1 0.000171839 -0.000085209 -0.000198879 18 1 0.001937636 -0.001733453 0.001183368 19 1 0.001300605 0.002065648 -0.000446292 20 1 -0.000390316 -0.000533569 0.000166716 21 1 0.000779307 -0.000128393 0.000812124 22 1 0.000274835 0.000904467 0.000633343 23 1 -0.001454499 0.000335409 -0.001691682 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024113 RMS 0.001173123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023638276 RMS 0.002398450 Search for a saddle point. Step number 114 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 113 114 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00155 0.00388 0.00613 0.01037 0.01334 Eigenvalues --- 0.01595 0.01966 0.02174 0.02746 0.03013 Eigenvalues --- 0.03667 0.03788 0.04025 0.04659 0.04712 Eigenvalues --- 0.04954 0.05627 0.06309 0.06678 0.07450 Eigenvalues --- 0.07945 0.08539 0.08859 0.10171 0.11098 Eigenvalues --- 0.12098 0.12387 0.13715 0.14088 0.15178 Eigenvalues --- 0.16751 0.17760 0.20479 0.22591 0.23573 Eigenvalues --- 0.25118 0.29308 0.31481 0.31766 0.32278 Eigenvalues --- 0.32799 0.33044 0.35737 0.36102 0.36266 Eigenvalues --- 0.36383 0.37211 0.38063 0.39375 0.41138 Eigenvalues --- 0.41544 0.43697 0.45954 0.49263 0.55733 Eigenvalues --- 0.64483 0.74592 0.77807 0.84113 1.18499 Eigenvalues --- 1.20113 1.92892 8.65426 Eigenvectors required to have negative eigenvalues: R10 D29 D21 D19 D28 1 -0.82157 -0.18669 0.17393 0.17261 -0.16771 A14 A15 D22 D58 D56 1 0.15215 -0.13499 -0.11376 0.10571 0.09899 RFO step: Lambda0=1.726648119D-03 Lambda=-3.89475510D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.105 Iteration 1 RMS(Cart)= 0.04784188 RMS(Int)= 0.00844155 Iteration 2 RMS(Cart)= 0.01720492 RMS(Int)= 0.00013647 Iteration 3 RMS(Cart)= 0.00007566 RMS(Int)= 0.00013430 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83207 -0.00068 0.00000 0.00052 0.00052 2.83259 R2 2.66405 -0.00018 0.00000 -0.00055 -0.00055 2.66350 R3 2.29880 0.00023 0.00000 0.00000 0.00000 2.29880 R4 2.54965 0.00058 0.00000 -0.00042 -0.00042 2.54923 R5 2.05951 0.00014 0.00000 0.00015 0.00015 2.05966 R6 2.83187 -0.00026 0.00000 0.00015 0.00015 2.83202 R7 2.06110 0.00125 0.00000 -0.00049 -0.00049 2.06061 R8 2.66191 0.00009 0.00000 0.00032 0.00032 2.66222 R9 2.30009 0.00048 0.00000 -0.00015 -0.00015 2.29994 R10 6.70785 0.00498 0.00000 0.29237 0.29237 7.00022 R11 2.74659 0.00107 0.00000 0.00016 0.00006 2.74665 R12 2.54356 0.00076 0.00000 -0.00020 -0.00031 2.54325 R13 2.07538 0.00112 0.00000 0.00005 0.00005 2.07543 R14 2.54298 -0.00015 0.00000 -0.00002 -0.00001 2.54297 R15 2.07507 0.00021 0.00000 -0.00009 -0.00009 2.07498 R16 2.81375 -0.00094 0.00000 0.00062 0.00074 2.81449 R17 2.07476 -0.00024 0.00000 0.00007 0.00007 2.07483 R18 2.87424 0.00080 0.00000 0.00016 0.00022 2.87446 R19 2.13704 -0.00055 0.00000 -0.00058 -0.00058 2.13646 R20 2.11129 -0.00004 0.00000 0.00013 0.00013 2.11142 R21 2.81533 0.00041 0.00000 0.00018 0.00017 2.81551 R22 2.11938 -0.00008 0.00000 -0.00059 -0.00059 2.11879 R23 2.12358 -0.00002 0.00000 0.00014 0.00014 2.12372 R24 2.07567 0.00002 0.00000 -0.00006 -0.00006 2.07561 A1 1.89042 -0.00023 0.00000 0.00016 0.00015 1.89057 A2 2.35034 0.00009 0.00000 -0.00075 -0.00075 2.34959 A3 2.04239 0.00014 0.00000 0.00061 0.00061 2.04300 A4 1.88305 0.00055 0.00000 -0.00018 -0.00019 1.88286 A5 2.12224 -0.00017 0.00000 -0.00032 -0.00033 2.12191 A6 2.27789 -0.00039 0.00000 0.00048 0.00047 2.27836 A7 1.88505 -0.00063 0.00000 0.00024 0.00023 1.88528 A8 2.26229 0.00140 0.00000 -0.00007 -0.00007 2.26222 A9 2.13308 -0.00050 0.00000 0.00024 0.00023 2.13331 A10 1.88989 0.00021 0.00000 -0.00013 -0.00014 1.88975 A11 2.35182 -0.00007 0.00000 0.00009 0.00009 2.35191 A12 2.04148 -0.00015 0.00000 0.00005 0.00005 2.04153 A13 1.87619 0.00010 0.00000 0.00005 0.00005 1.87624 A14 1.09370 0.02364 0.00000 -0.04854 -0.04854 1.04516 A15 2.62749 -0.00127 0.00000 0.03696 0.03646 2.66395 A16 1.05708 0.00224 0.00000 -0.02281 -0.02180 1.03528 A17 1.20990 0.00017 0.00000 -0.00048 -0.00053 1.20937 A18 2.09780 -0.00166 0.00000 0.00005 0.00048 2.09828 A19 2.05905 0.00016 0.00000 -0.00081 -0.00107 2.05798 A20 2.12633 0.00150 0.00000 0.00077 0.00058 2.12691 A21 2.08330 0.00105 0.00000 -0.00141 -0.00168 2.08162 A22 2.05320 -0.00031 0.00000 0.00080 0.00092 2.05412 A23 2.14590 -0.00074 0.00000 0.00089 0.00101 2.14692 A24 2.08301 0.00009 0.00000 0.00110 0.00105 2.08406 A25 2.14536 -0.00020 0.00000 -0.00098 -0.00095 2.14440 A26 2.05478 0.00012 0.00000 -0.00011 -0.00009 2.05469 A27 1.92862 0.00044 0.00000 -0.00226 -0.00220 1.92643 A28 1.87436 -0.00011 0.00000 0.00266 0.00264 1.87700 A29 1.96216 -0.00048 0.00000 -0.00148 -0.00151 1.96064 A30 1.88001 0.00032 0.00000 0.00072 0.00069 1.88070 A31 1.93730 -0.00008 0.00000 -0.00069 -0.00070 1.93660 A32 1.87768 -0.00007 0.00000 0.00140 0.00141 1.87908 A33 1.92646 -0.00032 0.00000 -0.00314 -0.00319 1.92327 A34 1.90362 0.00037 0.00000 0.00270 0.00275 1.90637 A35 1.92587 0.00003 0.00000 -0.00118 -0.00120 1.92466 A36 1.92930 0.00022 0.00000 0.00166 0.00168 1.93098 A37 1.89292 0.00000 0.00000 0.00026 0.00028 1.89320 A38 1.88530 -0.00029 0.00000 -0.00027 -0.00028 1.88503 A39 2.10131 0.00101 0.00000 -0.00199 -0.00229 2.09902 A40 2.13669 -0.00026 0.00000 0.00054 0.00067 2.13736 A41 2.04450 -0.00075 0.00000 0.00174 0.00187 2.04637 D1 -0.00725 0.00054 0.00000 -0.00086 -0.00086 -0.00811 D2 3.13820 0.00111 0.00000 0.00508 0.00508 -3.13990 D3 -3.13904 -0.00047 0.00000 -0.00335 -0.00335 3.14080 D4 0.00642 0.00010 0.00000 0.00259 0.00259 0.00901 D5 0.01595 -0.00049 0.00000 -0.00377 -0.00377 0.01218 D6 -3.13347 0.00032 0.00000 -0.00179 -0.00179 -3.13526 D7 -0.00403 -0.00036 0.00000 0.00486 0.00486 0.00083 D8 3.05766 0.00343 0.00000 0.01070 0.01070 3.06836 D9 3.13323 -0.00100 0.00000 -0.00181 -0.00181 3.13143 D10 -0.08827 0.00280 0.00000 0.00404 0.00404 -0.08423 D11 0.01406 0.00007 0.00000 -0.00735 -0.00735 0.00672 D12 -3.12688 0.00192 0.00000 -0.00550 -0.00550 -3.13239 D13 -3.05479 -0.00349 0.00000 -0.01265 -0.01265 -3.06744 D14 0.08745 -0.00164 0.00000 -0.01081 -0.01081 0.07664 D15 -1.51151 0.00032 0.00000 -0.02484 -0.02484 -1.53635 D16 1.54024 0.00460 0.00000 -0.01828 -0.01828 1.52196 D17 -0.01834 0.00026 0.00000 0.00666 0.00666 -0.01168 D18 3.12274 -0.00121 0.00000 0.00519 0.00519 3.12793 D19 -0.37881 -0.00076 0.00000 -0.06023 -0.06060 -0.43941 D20 -2.12575 -0.00149 0.00000 -0.01206 -0.01174 -2.13749 D21 1.55094 -0.00047 0.00000 -0.05306 -0.05300 1.49794 D22 -1.13923 -0.00131 0.00000 0.04076 0.04085 -1.09837 D23 2.04363 -0.00127 0.00000 0.03331 0.03341 2.07704 D24 0.30539 0.00002 0.00000 0.00710 0.00708 0.31247 D25 -2.79494 0.00006 0.00000 -0.00035 -0.00036 -2.79529 D26 -2.83780 -0.00100 0.00000 0.01508 0.01505 -2.82275 D27 0.34506 -0.00097 0.00000 0.00764 0.00761 0.35267 D28 2.47650 -0.00010 0.00000 0.04793 0.04813 2.52463 D29 -0.70592 -0.00024 0.00000 0.05641 0.05660 -0.64932 D30 -0.07053 0.00068 0.00000 0.00949 0.00945 -0.06108 D31 3.03023 0.00053 0.00000 0.01798 0.01793 3.04816 D32 3.07272 0.00174 0.00000 0.00119 0.00116 3.07388 D33 -0.10970 0.00160 0.00000 0.00968 0.00964 -0.10006 D34 0.10941 -0.00100 0.00000 -0.01334 -0.01330 0.09611 D35 -3.04136 -0.00086 0.00000 -0.01249 -0.01246 -3.05382 D36 -3.07575 -0.00103 0.00000 -0.00549 -0.00545 -3.08120 D37 0.05667 -0.00088 0.00000 -0.00464 -0.00461 0.05206 D38 -0.69259 0.00103 0.00000 0.00424 0.00426 -0.68833 D39 1.35349 0.00159 0.00000 0.00541 0.00542 1.35891 D40 -2.86767 0.00116 0.00000 0.00796 0.00795 -2.85972 D41 2.45771 0.00090 0.00000 0.00344 0.00347 2.46118 D42 -1.77940 0.00146 0.00000 0.00461 0.00463 -1.77477 D43 0.28262 0.00103 0.00000 0.00716 0.00716 0.28978 D44 0.85932 -0.00067 0.00000 0.01067 0.01066 0.86998 D45 2.98218 -0.00037 0.00000 0.01250 0.01250 2.99467 D46 -1.23268 -0.00048 0.00000 0.01311 0.01312 -1.21956 D47 -1.18326 -0.00097 0.00000 0.00830 0.00829 -1.17497 D48 0.93960 -0.00066 0.00000 0.01013 0.01013 0.94972 D49 3.00792 -0.00078 0.00000 0.01075 0.01075 3.01868 D50 3.04853 -0.00103 0.00000 0.00657 0.00657 3.05510 D51 -1.11180 -0.00072 0.00000 0.00840 0.00841 -1.10339 D52 0.95653 -0.00084 0.00000 0.00902 0.00904 0.96556 D53 -0.51640 0.00003 0.00000 -0.01787 -0.01781 -0.53422 D54 2.66392 0.00016 0.00000 -0.02590 -0.02584 2.63808 D55 -2.62398 -0.00036 0.00000 -0.02028 -0.02026 -2.64425 D56 0.55633 -0.00024 0.00000 -0.02831 -0.02829 0.52805 D57 1.59535 -0.00013 0.00000 -0.02108 -0.02107 1.57428 D58 -1.50752 0.00000 0.00000 -0.02911 -0.02909 -1.53661 Item Value Threshold Converged? Maximum Force 0.023638 0.000450 NO RMS Force 0.002398 0.000300 NO Maximum Displacement 0.218682 0.001800 NO RMS Displacement 0.057789 0.001200 NO Predicted change in Energy=-1.319324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214015 -0.900802 6.236511 2 6 0 -1.191586 -1.150792 6.693262 3 6 0 -1.605252 -0.062718 7.374999 4 6 0 -0.484575 0.932232 7.384312 5 8 0 0.599382 0.383365 6.671243 6 1 0 -1.705326 -2.086497 6.473121 7 1 0 -2.582350 0.157867 7.805875 8 8 0 -0.329920 2.044357 7.853925 9 8 0 1.032569 -1.538965 5.602069 10 6 0 -1.854691 1.063601 4.288431 11 6 0 -0.948790 1.406114 3.204650 12 6 0 -0.218044 2.532931 3.289262 13 6 0 -0.259378 3.339111 4.540890 14 6 0 -1.674075 3.379570 5.098330 15 6 0 -2.236557 2.002019 5.174327 16 1 0 -2.203995 0.024661 4.357639 17 1 0 -0.920296 0.738703 2.333199 18 1 0 0.423057 2.890047 2.472589 19 1 0 0.396425 2.820660 5.302015 20 1 0 -1.657612 3.856227 6.113047 21 1 0 -2.984422 1.806536 5.954638 22 1 0 -2.336679 3.998622 4.434470 23 1 0 0.142184 4.371447 4.394505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498943 0.000000 3 C 2.303968 1.348995 0.000000 4 C 2.272771 2.305733 1.498642 0.000000 5 O 1.409463 2.358324 2.356835 1.408789 0.000000 6 H 2.268419 1.089924 2.217899 3.381305 3.383955 7 H 3.376883 2.210140 1.090428 2.275525 3.385507 8 O 3.403800 3.506934 2.509105 1.217077 2.240811 9 O 1.216470 2.507638 3.504380 3.403665 2.241905 10 C 3.454481 3.335634 3.295104 3.388061 3.487548 11 C 3.983235 4.332105 4.469924 4.231978 3.931936 12 C 4.545710 5.109288 5.035374 4.404852 4.089819 13 C 4.590871 5.065664 4.627741 3.732135 3.743302 14 C 4.814762 4.827089 4.127627 3.553884 4.076753 15 C 3.944605 3.652307 3.082960 3.016276 3.592123 16 H 3.198971 2.803890 3.077432 3.597338 3.652445 17 H 4.382977 4.759616 5.150843 5.073564 4.610240 18 H 5.346153 6.062139 6.071777 5.364873 4.893183 19 H 3.841334 4.497753 4.076499 2.945893 2.802925 20 H 5.113469 5.062023 4.117450 3.397335 4.179280 21 H 4.199896 3.536328 2.722801 3.009586 3.922064 22 H 5.810142 5.738453 5.067167 4.640540 5.166594 23 H 5.585227 6.128487 5.621271 4.599997 4.614906 6 7 8 9 10 6 H 0.000000 7 H 2.753647 0.000000 8 O 4.567528 2.938468 0.000000 9 O 2.924823 4.561101 4.446058 0.000000 10 C 3.836443 3.704356 3.999945 4.103080 0.000000 11 C 4.842890 5.039634 4.733510 4.283327 1.453463 12 C 5.804144 5.624115 4.592099 4.847004 2.415758 13 C 5.938140 5.116311 3.557748 5.156632 2.790467 14 C 5.636393 4.305245 3.344078 5.636636 2.460137 15 C 4.322620 3.231953 3.288967 4.838256 1.345831 16 H 3.030004 3.471488 4.451443 3.803798 1.098271 17 H 5.073163 5.748911 5.703656 4.437000 2.191252 18 H 6.730547 6.703821 5.499177 5.457224 3.438215 19 H 5.465258 4.715176 2.764502 4.415999 3.030204 20 H 5.953814 4.171172 2.841883 6.050312 3.341680 21 H 4.130450 2.511344 3.272649 5.239551 2.145807 22 H 6.448518 5.116457 4.420284 6.586349 2.977917 23 H 7.031285 6.067519 4.195929 6.097865 3.865308 11 12 13 14 15 11 C 0.000000 12 C 1.345684 0.000000 13 C 2.448940 1.489365 0.000000 14 C 2.829593 2.471751 1.521100 0.000000 15 C 2.427566 2.812425 2.469472 1.489902 0.000000 16 H 2.193931 3.372959 3.847167 3.476328 2.139623 17 H 1.098032 2.150923 3.474598 3.897219 3.376465 18 H 2.149403 1.097951 2.223791 3.395897 3.893780 19 H 2.865220 2.124037 1.130566 2.154261 2.760266 20 H 3.868367 3.434710 2.166598 1.121215 2.157419 21 H 3.444789 3.909569 3.431229 2.219168 1.098363 22 H 3.187443 2.819285 2.182077 1.123823 2.131627 23 H 3.376267 2.175193 1.117317 2.185861 3.446841 16 17 18 19 20 16 H 0.000000 17 H 2.501219 0.000000 18 H 4.320329 2.540139 0.000000 19 H 3.933401 3.857741 2.830402 0.000000 20 H 4.249811 4.954780 4.302978 2.439107 0.000000 21 H 2.516853 4.302987 4.990949 3.589497 2.446784 22 H 3.976918 4.128989 3.562872 3.100014 1.816323 23 H 4.939682 4.309834 2.442784 1.814704 2.541280 21 22 23 21 H 0.000000 22 H 2.745128 0.000000 23 H 4.334564 2.507061 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.066706 -0.844228 0.282472 2 6 0 -2.262638 -0.222497 -1.067302 3 6 0 -1.741756 1.021318 -1.029936 4 6 0 -1.188456 1.251103 0.343740 5 8 0 -1.399928 0.085291 1.105873 6 1 0 -2.761162 -0.757797 -1.875300 7 1 0 -1.638339 1.756103 -1.828953 8 8 0 -0.631991 2.180220 0.899046 9 8 0 -2.343425 -1.921381 0.775390 10 6 0 1.024963 -0.754035 -1.255996 11 6 0 1.763431 -1.684140 -0.418068 12 6 0 2.449806 -1.214285 0.639756 13 6 0 2.339282 0.226120 1.002005 14 6 0 2.311328 1.086917 -0.251787 15 6 0 1.301337 0.562423 -1.213365 16 1 0 0.241683 -1.161134 -1.909404 17 1 0 1.757776 -2.744128 -0.704544 18 1 0 3.091430 -1.850166 1.263832 19 1 0 1.354803 0.367784 1.539511 20 1 0 2.074239 2.145339 0.032212 21 1 0 0.827931 1.286415 -1.890214 22 1 0 3.317478 1.078645 -0.752359 23 1 0 3.153366 0.553712 1.693632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1870627 0.6619784 0.5670048 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 451.2965576358 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 0.000543 -0.010656 -0.014125 Ang= 2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.857615134576E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9982 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 -0.000580443 -0.000196613 0.000186789 2 6 0.002955156 -0.000708742 0.001801798 3 6 -0.001412338 0.000451041 -0.002916904 4 6 -0.000084531 -0.001019910 0.000672294 5 8 0.000538969 -0.000858241 0.001641676 6 1 -0.000364035 0.000166001 -0.000433444 7 1 0.001198789 -0.000071713 0.002737078 8 8 0.000287203 0.000145908 0.000790173 9 8 0.000285961 -0.000296395 0.000175762 10 6 -0.001686174 0.000052107 -0.000760988 11 6 0.000222592 0.001257983 0.000355693 12 6 -0.000141264 0.000914451 -0.000373353 13 6 -0.000345224 -0.001892146 -0.000130407 14 6 -0.001022218 0.000144808 0.001048017 15 6 -0.000084509 0.001502575 -0.002844530 16 1 -0.002148310 -0.000617843 -0.002207847 17 1 0.000196788 -0.000057684 -0.000167720 18 1 0.001878319 -0.001572390 0.001137957 19 1 0.001160901 0.002072721 -0.000615790 20 1 -0.000251910 -0.000603364 0.000214529 21 1 0.000571999 0.000005003 0.000581654 22 1 0.000221877 0.000917549 0.000678178 23 1 -0.001397598 0.000264895 -0.001570617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955156 RMS 0.001152736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022709736 RMS 0.002306283 Search for a saddle point. Step number 115 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 114 115 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00131 0.00379 0.00616 0.01039 0.01331 Eigenvalues --- 0.01595 0.01960 0.02173 0.02736 0.03006 Eigenvalues --- 0.03663 0.03783 0.04023 0.04659 0.04710 Eigenvalues --- 0.04936 0.05622 0.06275 0.06660 0.07410 Eigenvalues --- 0.07943 0.08534 0.08846 0.10166 0.11094 Eigenvalues --- 0.12096 0.12382 0.13694 0.14065 0.15171 Eigenvalues --- 0.16744 0.17759 0.20392 0.22495 0.23558 Eigenvalues --- 0.25118 0.29308 0.31481 0.31750 0.32270 Eigenvalues --- 0.32798 0.33042 0.35727 0.36096 0.36234 Eigenvalues --- 0.36381 0.37197 0.38050 0.39344 0.41126 Eigenvalues --- 0.41524 0.43697 0.45948 0.49256 0.55721 Eigenvalues --- 0.64205 0.74589 0.77784 0.84084 1.18496 Eigenvalues --- 1.20113 1.91822 8.65048 Eigenvectors required to have negative eigenvalues: R10 D19 D21 D29 D28 1 0.84285 -0.23038 -0.19166 0.17227 0.15262 A14 D22 D23 A15 D58 1 -0.14533 0.14435 0.12673 0.12397 -0.08063 RFO step: Lambda0=1.317460277D-03 Lambda=-3.88334482D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.024 Iteration 1 RMS(Cart)= 0.05139045 RMS(Int)= 0.00848679 Iteration 2 RMS(Cart)= 0.01721308 RMS(Int)= 0.00018172 Iteration 3 RMS(Cart)= 0.00007453 RMS(Int)= 0.00017999 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83259 -0.00071 0.00000 0.00035 0.00035 2.83294 R2 2.66350 -0.00016 0.00000 -0.00042 -0.00042 2.66308 R3 2.29880 0.00026 0.00000 0.00001 0.00001 2.29881 R4 2.54923 0.00067 0.00000 -0.00014 -0.00014 2.54909 R5 2.05966 0.00012 0.00000 0.00009 0.00009 2.05975 R6 2.83202 -0.00033 0.00000 0.00028 0.00028 2.83231 R7 2.06061 0.00117 0.00000 -0.00033 -0.00033 2.06028 R8 2.66222 0.00006 0.00000 0.00007 0.00007 2.66230 R9 2.29994 0.00047 0.00000 -0.00016 -0.00016 2.29978 R10 7.00022 0.00445 0.00000 0.29155 0.29155 7.29177 R11 2.74665 0.00116 0.00000 -0.00002 -0.00016 2.74649 R12 2.54325 0.00073 0.00000 -0.00025 -0.00039 2.54286 R13 2.07543 0.00113 0.00000 0.00006 0.00006 2.07549 R14 2.54297 -0.00006 0.00000 0.00009 0.00011 2.54308 R15 2.07498 0.00017 0.00000 -0.00011 -0.00011 2.07487 R16 2.81449 -0.00101 0.00000 0.00094 0.00110 2.81559 R17 2.07483 -0.00026 0.00000 -0.00012 -0.00012 2.07471 R18 2.87446 0.00080 0.00000 0.00021 0.00031 2.87477 R19 2.13646 -0.00069 0.00000 -0.00105 -0.00105 2.13541 R20 2.11142 -0.00005 0.00000 0.00003 0.00003 2.11146 R21 2.81551 0.00039 0.00000 0.00025 0.00024 2.81575 R22 2.11879 -0.00007 0.00000 -0.00066 -0.00066 2.11813 R23 2.12372 -0.00003 0.00000 0.00012 0.00012 2.12384 R24 2.07561 0.00002 0.00000 -0.00008 -0.00008 2.07553 A1 1.89057 -0.00025 0.00000 0.00013 0.00013 1.89070 A2 2.34959 0.00010 0.00000 -0.00069 -0.00069 2.34890 A3 2.04300 0.00015 0.00000 0.00057 0.00057 2.04357 A4 1.88286 0.00054 0.00000 -0.00012 -0.00012 1.88274 A5 2.12191 -0.00014 0.00000 0.00004 0.00003 2.12194 A6 2.27836 -0.00040 0.00000 0.00003 0.00003 2.27839 A7 1.88528 -0.00063 0.00000 0.00004 0.00002 1.88530 A8 2.26222 0.00144 0.00000 0.00086 0.00085 2.26307 A9 2.13331 -0.00057 0.00000 -0.00042 -0.00043 2.13288 A10 1.88975 0.00022 0.00000 -0.00004 -0.00005 1.88969 A11 2.35191 -0.00014 0.00000 -0.00038 -0.00037 2.35154 A12 2.04153 -0.00009 0.00000 0.00042 0.00042 2.04195 A13 1.87624 0.00012 0.00000 0.00008 0.00006 1.87630 A14 1.04516 0.02271 0.00000 -0.04904 -0.04904 0.99612 A15 2.66395 -0.00133 0.00000 0.04042 0.03974 2.70369 A16 1.03528 0.00209 0.00000 -0.02507 -0.02371 1.01157 A17 1.20937 0.00026 0.00000 0.00171 0.00149 1.21086 A18 2.09828 -0.00173 0.00000 0.00072 0.00132 2.09960 A19 2.05798 0.00022 0.00000 -0.00080 -0.00124 2.05674 A20 2.12691 0.00151 0.00000 0.00004 -0.00013 2.12677 A21 2.08162 0.00116 0.00000 -0.00154 -0.00189 2.07973 A22 2.05412 -0.00037 0.00000 0.00098 0.00114 2.05526 A23 2.14692 -0.00080 0.00000 0.00076 0.00093 2.14785 A24 2.08406 -0.00003 0.00000 -0.00002 -0.00007 2.08399 A25 2.14440 -0.00007 0.00000 0.00022 0.00024 2.14464 A26 2.05469 0.00010 0.00000 -0.00019 -0.00016 2.05453 A27 1.92643 0.00049 0.00000 -0.00210 -0.00199 1.92444 A28 1.87700 -0.00023 0.00000 0.00148 0.00146 1.87846 A29 1.96064 -0.00043 0.00000 -0.00081 -0.00085 1.95979 A30 1.88070 0.00036 0.00000 0.00095 0.00091 1.88161 A31 1.93660 -0.00009 0.00000 -0.00054 -0.00055 1.93604 A32 1.87908 -0.00008 0.00000 0.00125 0.00127 1.88035 A33 1.92327 -0.00025 0.00000 -0.00320 -0.00326 1.92001 A34 1.90637 0.00035 0.00000 0.00281 0.00286 1.90924 A35 1.92466 -0.00002 0.00000 -0.00167 -0.00170 1.92296 A36 1.93098 0.00018 0.00000 0.00172 0.00173 1.93271 A37 1.89320 -0.00001 0.00000 0.00055 0.00057 1.89377 A38 1.88503 -0.00026 0.00000 -0.00017 -0.00018 1.88485 A39 2.09902 0.00103 0.00000 -0.00262 -0.00299 2.09603 A40 2.13736 -0.00025 0.00000 0.00147 0.00165 2.13901 A41 2.04637 -0.00078 0.00000 0.00134 0.00151 2.04788 D1 -0.00811 0.00056 0.00000 -0.00010 -0.00010 -0.00821 D2 -3.13990 0.00104 0.00000 0.00445 0.00445 -3.13545 D3 3.14080 -0.00042 0.00000 -0.00270 -0.00270 3.13810 D4 0.00901 0.00006 0.00000 0.00185 0.00185 0.01086 D5 0.01218 -0.00048 0.00000 -0.00504 -0.00504 0.00714 D6 -3.13526 0.00030 0.00000 -0.00297 -0.00296 -3.13822 D7 0.00083 -0.00039 0.00000 0.00490 0.00490 0.00573 D8 3.06836 0.00332 0.00000 0.01213 0.01214 3.08049 D9 3.13143 -0.00093 0.00000 -0.00020 -0.00020 3.13123 D10 -0.08423 0.00278 0.00000 0.00704 0.00704 -0.07719 D11 0.00672 0.00011 0.00000 -0.00818 -0.00818 -0.00146 D12 -3.13239 0.00186 0.00000 -0.00844 -0.00844 -3.14082 D13 -3.06744 -0.00337 0.00000 -0.01483 -0.01482 -3.08226 D14 0.07664 -0.00162 0.00000 -0.01509 -0.01509 0.06156 D15 -1.53635 0.00041 0.00000 -0.01926 -0.01926 -1.55561 D16 1.52196 0.00460 0.00000 -0.01110 -0.01110 1.51087 D17 -0.01168 0.00025 0.00000 0.00795 0.00795 -0.00373 D18 3.12793 -0.00115 0.00000 0.00815 0.00816 3.13608 D19 -0.43941 -0.00077 0.00000 -0.07946 -0.07995 -0.51936 D20 -2.13749 -0.00133 0.00000 -0.01994 -0.01958 -2.15707 D21 1.49794 -0.00024 0.00000 -0.06432 -0.06419 1.43375 D22 -1.09837 -0.00113 0.00000 0.04997 0.05010 -1.04828 D23 2.07704 -0.00103 0.00000 0.04366 0.04379 2.12084 D24 0.31247 -0.00014 0.00000 0.00758 0.00756 0.32003 D25 -2.79529 -0.00005 0.00000 0.00127 0.00126 -2.79404 D26 -2.82275 -0.00106 0.00000 0.01386 0.01383 -2.80892 D27 0.35267 -0.00096 0.00000 0.00755 0.00753 0.36020 D28 2.52463 -0.00024 0.00000 0.05016 0.05038 2.57500 D29 -0.64932 -0.00039 0.00000 0.05734 0.05754 -0.59177 D30 -0.06108 0.00069 0.00000 0.00665 0.00661 -0.05447 D31 3.04816 0.00054 0.00000 0.01382 0.01378 3.06194 D32 3.07388 0.00164 0.00000 0.00011 0.00008 3.07396 D33 -0.10006 0.00148 0.00000 0.00729 0.00725 -0.09281 D34 0.09611 -0.00083 0.00000 -0.01112 -0.01106 0.08505 D35 -3.05382 -0.00073 0.00000 -0.01027 -0.01023 -3.06405 D36 -3.08120 -0.00092 0.00000 -0.00445 -0.00440 -3.08560 D37 0.05206 -0.00082 0.00000 -0.00361 -0.00357 0.04848 D38 -0.68833 0.00098 0.00000 0.00169 0.00171 -0.68662 D39 1.35891 0.00155 0.00000 0.00254 0.00256 1.36147 D40 -2.85972 0.00105 0.00000 0.00455 0.00455 -2.85518 D41 2.46118 0.00089 0.00000 0.00088 0.00092 2.46210 D42 -1.77477 0.00146 0.00000 0.00174 0.00177 -1.77300 D43 0.28978 0.00096 0.00000 0.00375 0.00376 0.29354 D44 0.86998 -0.00072 0.00000 0.01126 0.01126 0.88124 D45 2.99467 -0.00042 0.00000 0.01317 0.01318 3.00785 D46 -1.21956 -0.00053 0.00000 0.01367 0.01368 -1.20587 D47 -1.17497 -0.00093 0.00000 0.01008 0.01007 -1.16490 D48 0.94972 -0.00063 0.00000 0.01199 0.01199 0.96171 D49 3.01868 -0.00074 0.00000 0.01249 0.01250 3.03118 D50 3.05510 -0.00099 0.00000 0.00830 0.00831 3.06340 D51 -1.10339 -0.00069 0.00000 0.01021 0.01023 -1.09316 D52 0.96556 -0.00081 0.00000 0.01071 0.01073 0.97630 D53 -0.53422 0.00015 0.00000 -0.01549 -0.01543 -0.54965 D54 2.63808 0.00028 0.00000 -0.02231 -0.02224 2.61584 D55 -2.64425 -0.00025 0.00000 -0.01802 -0.01800 -2.66224 D56 0.52805 -0.00011 0.00000 -0.02484 -0.02480 0.50325 D57 1.57428 -0.00004 0.00000 -0.01915 -0.01913 1.55514 D58 -1.53661 0.00010 0.00000 -0.02597 -0.02594 -1.56255 Item Value Threshold Converged? Maximum Force 0.022710 0.000450 NO RMS Force 0.002306 0.000300 NO Maximum Displacement 0.220945 0.001800 NO RMS Displacement 0.061619 0.001200 NO Predicted change in Energy= 1.437785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154737 -0.927565 6.248266 2 6 0 -1.236188 -1.176742 6.748890 3 6 0 -1.624315 -0.091828 7.450250 4 6 0 -0.503569 0.902950 7.423388 5 8 0 0.557650 0.352702 6.677846 6 1 0 -1.757899 -2.111419 6.543369 7 1 0 -2.582591 0.125103 7.922794 8 8 0 -0.334719 2.015716 7.886327 9 8 0 0.950824 -1.565496 5.585614 10 6 0 -1.787834 1.062417 4.265078 11 6 0 -0.920738 1.442250 3.162273 12 6 0 -0.219406 2.587873 3.244138 13 6 0 -0.262129 3.383339 4.503243 14 6 0 -1.668678 3.377327 5.082744 15 6 0 -2.178837 1.979974 5.168357 16 1 0 -2.095730 0.010594 4.336731 17 1 0 -0.892231 0.783920 2.284016 18 1 0 0.397801 2.969037 2.420043 19 1 0 0.421201 2.880036 5.249346 20 1 0 -1.656070 3.857940 6.095264 21 1 0 -2.890653 1.751355 5.972947 22 1 0 -2.361248 3.970282 4.425572 23 1 0 0.104709 4.428530 4.356814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499129 0.000000 3 C 2.303964 1.348920 0.000000 4 C 2.272677 2.305818 1.498791 0.000000 5 O 1.409242 2.358411 2.356945 1.408826 0.000000 6 H 2.268650 1.089973 2.217887 3.381448 3.384043 7 H 3.377147 2.210351 1.090252 2.275255 3.385678 8 O 3.403779 3.506878 2.508977 1.216993 2.241063 9 O 1.216478 2.507462 3.504270 3.403806 2.242106 10 C 3.415648 3.389317 3.391805 3.413164 3.438960 11 C 4.036833 4.452241 4.608163 4.315319 3.966358 12 C 4.639297 5.243039 5.181308 4.515069 4.170151 13 C 4.669345 5.175525 4.755753 3.838994 3.819123 14 C 4.818234 4.868535 4.200248 3.599810 4.080348 15 C 3.881437 3.653974 3.131596 3.008599 3.523483 16 H 3.098180 2.822604 3.150670 3.585907 3.555037 17 H 4.443040 4.888517 5.290827 5.155421 4.646918 18 H 5.467896 6.212594 6.225820 5.487681 4.999965 19 H 3.945462 4.631740 4.226120 3.080670 2.906311 20 H 5.118935 5.094267 4.175843 3.438625 4.186484 21 H 4.065319 3.451535 2.680179 2.919202 3.787335 22 H 5.800113 5.758075 5.117859 4.674013 5.165229 23 H 5.680479 6.240121 5.743910 4.712069 4.712188 6 7 8 9 10 6 H 0.000000 7 H 2.754081 0.000000 8 O 4.567518 2.937461 0.000000 9 O 2.924467 4.561311 4.446457 0.000000 10 C 3.907012 3.858637 4.016686 4.018705 0.000000 11 C 4.976064 5.211448 4.794681 4.292069 1.453379 12 C 5.944345 5.791347 4.678737 4.909422 2.414396 13 C 6.049117 5.262507 3.649784 5.209007 2.787684 14 C 5.680468 4.413398 3.390208 5.616597 2.457964 15 C 4.336743 3.345218 3.284724 4.747551 1.345625 16 H 3.079988 3.620773 4.440868 3.650379 1.098300 17 H 5.222496 5.923443 5.763161 4.451646 2.191865 18 H 6.889114 6.873934 5.596934 5.557757 3.437493 19 H 5.597999 4.874397 2.876131 4.489580 3.025287 20 H 5.987021 4.258213 2.889233 6.038982 3.343934 21 H 4.065653 2.557635 3.203703 5.090037 2.146546 22 H 6.468090 5.202399 4.461387 6.554415 2.968206 23 H 7.142917 6.201393 4.297933 6.176909 3.862752 11 12 13 14 15 11 C 0.000000 12 C 1.345742 0.000000 13 C 2.449448 1.489945 0.000000 14 C 2.827039 2.470648 1.521262 0.000000 15 C 2.428237 2.812745 2.466897 1.490030 0.000000 16 H 2.193079 3.369973 3.842555 3.474737 2.139384 17 H 1.097973 2.151458 3.475482 3.893778 3.377176 18 H 2.149542 1.097890 2.224157 3.395145 3.894938 19 H 2.867735 2.125229 1.130011 2.154680 2.752611 20 H 3.870234 3.435985 2.168605 1.120867 2.158518 21 H 3.446158 3.909185 3.425280 2.220241 1.098323 22 H 3.172057 2.809685 2.181017 1.123888 2.132213 23 H 3.375846 2.175113 1.117334 2.185613 3.445086 16 17 18 19 20 16 H 0.000000 17 H 2.502015 0.000000 18 H 4.317844 2.541145 0.000000 19 H 3.924475 3.861604 2.830799 0.000000 20 H 4.252977 4.955669 4.302996 2.446820 0.000000 21 H 2.517807 4.305558 4.991974 3.572939 2.444762 22 H 3.969574 4.110617 3.554854 3.099881 1.815975 23 H 4.935635 4.309705 2.442765 1.815107 2.539316 21 22 23 21 H 0.000000 22 H 2.756497 0.000000 23 H 4.330283 2.509116 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045828 -0.891442 0.295671 2 6 0 -2.325258 -0.261284 -1.035572 3 6 0 -1.859303 1.004120 -1.000593 4 6 0 -1.254018 1.238136 0.350422 5 8 0 -1.387565 0.055968 1.105032 6 1 0 -2.836263 -0.806434 -1.829125 7 1 0 -1.830856 1.757246 -1.788402 8 8 0 -0.708235 2.181016 0.892796 9 8 0 -2.255897 -1.985963 0.783229 10 6 0 1.020428 -0.776267 -1.204816 11 6 0 1.855215 -1.657297 -0.405299 12 6 0 2.576531 -1.138363 0.605360 13 6 0 2.420474 0.302526 0.950935 14 6 0 2.282406 1.135797 -0.314306 15 6 0 1.233307 0.552390 -1.197038 16 1 0 0.214188 -1.230685 -1.796209 17 1 0 1.884486 -2.720493 -0.677882 18 1 0 3.280285 -1.733275 1.202162 19 1 0 1.463658 0.410931 1.542268 20 1 0 2.026781 2.191691 -0.038464 21 1 0 0.674262 1.244322 -1.841252 22 1 0 3.254997 1.149790 -0.877330 23 1 0 3.258320 0.678855 1.587194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1944053 0.6505303 0.5528283 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 450.1341640272 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.004425 -0.008957 -0.014698 Ang= 2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.857647348353E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9982 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 -0.000612796 -0.000207544 0.000195282 2 6 0.003030206 -0.000716936 0.001816281 3 6 -0.001463532 0.000613098 -0.002890691 4 6 -0.000058855 -0.001109487 0.000693994 5 8 0.000549470 -0.000863827 0.001555671 6 1 -0.000393867 0.000197831 -0.000466180 7 1 0.001063170 0.000029026 0.002420704 8 8 0.000272166 0.000134285 0.000844762 9 8 0.000295894 -0.000293753 0.000156017 10 6 -0.001873048 -0.000723958 -0.000537946 11 6 0.000546428 0.001494928 0.000604471 12 6 -0.000197018 0.001022536 -0.000304013 13 6 -0.000348497 -0.001842660 -0.000331392 14 6 -0.000930627 0.000096020 0.001088062 15 6 0.000096817 0.001721638 -0.002797674 16 1 -0.002205867 -0.000740386 -0.002130762 17 1 0.000203970 -0.000050612 -0.000132375 18 1 0.001840955 -0.001458951 0.001051977 19 1 0.001128342 0.002152112 -0.000718048 20 1 -0.000113282 -0.000646133 0.000251036 21 1 0.000396173 0.000062072 0.000388263 22 1 0.000129170 0.000924756 0.000744592 23 1 -0.001355371 0.000205943 -0.001502029 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030206 RMS 0.001156126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022513040 RMS 0.002292504 Search for a saddle point. Step number 116 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 115 116 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00085 0.00378 0.00620 0.01041 0.01328 Eigenvalues --- 0.01596 0.01952 0.02172 0.02723 0.02998 Eigenvalues --- 0.03657 0.03776 0.04020 0.04658 0.04708 Eigenvalues --- 0.04916 0.05616 0.06231 0.06641 0.07371 Eigenvalues --- 0.07941 0.08529 0.08832 0.10160 0.11089 Eigenvalues --- 0.12094 0.12375 0.13665 0.14043 0.15163 Eigenvalues --- 0.16738 0.17758 0.20286 0.22410 0.23540 Eigenvalues --- 0.25118 0.29308 0.31480 0.31727 0.32260 Eigenvalues --- 0.32796 0.33039 0.35712 0.36085 0.36195 Eigenvalues --- 0.36379 0.37181 0.38035 0.39306 0.41112 Eigenvalues --- 0.41500 0.43694 0.45941 0.49247 0.55705 Eigenvalues --- 0.63880 0.74581 0.77755 0.84048 1.18492 Eigenvalues --- 1.20113 1.90529 8.64686 Eigenvectors required to have negative eigenvalues: R10 D19 D21 D22 D29 1 -0.81774 0.29921 0.22358 -0.17924 -0.16856 D23 D28 A14 A15 D20 1 -0.16243 -0.14755 0.13905 -0.12448 0.08333 RFO step: Lambda0=8.498857932D-04 Lambda=-3.91565662D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.004 Iteration 1 RMS(Cart)= 0.05937812 RMS(Int)= 0.00836586 Iteration 2 RMS(Cart)= 0.01748637 RMS(Int)= 0.00026327 Iteration 3 RMS(Cart)= 0.00004470 RMS(Int)= 0.00026283 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00026283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83294 -0.00074 0.00000 -0.00015 -0.00015 2.83279 R2 2.66308 -0.00015 0.00000 0.00041 0.00041 2.66349 R3 2.29881 0.00026 0.00000 -0.00002 -0.00002 2.29879 R4 2.54909 0.00060 0.00000 0.00022 0.00022 2.54931 R5 2.05975 0.00011 0.00000 -0.00010 -0.00010 2.05965 R6 2.83231 -0.00046 0.00000 -0.00007 -0.00007 2.83224 R7 2.06028 0.00104 0.00000 -0.00002 -0.00002 2.06026 R8 2.66230 0.00008 0.00000 -0.00009 -0.00010 2.66220 R9 2.29978 0.00048 0.00000 0.00020 0.00020 2.29999 R10 7.29177 0.00409 0.00000 -0.29051 -0.29051 7.00125 R11 2.74649 0.00135 0.00000 -0.00036 -0.00057 2.74592 R12 2.54286 0.00083 0.00000 0.00017 -0.00004 2.54283 R13 2.07549 0.00119 0.00000 -0.00004 -0.00004 2.07545 R14 2.54308 0.00001 0.00000 0.00014 0.00016 2.54325 R15 2.07487 0.00014 0.00000 0.00001 0.00001 2.07488 R16 2.81559 -0.00120 0.00000 -0.00064 -0.00040 2.81519 R17 2.07471 -0.00026 0.00000 0.00008 0.00008 2.07479 R18 2.87477 0.00081 0.00000 -0.00029 -0.00015 2.87462 R19 2.13541 -0.00075 0.00000 0.00113 0.00113 2.13654 R20 2.11146 -0.00006 0.00000 -0.00014 -0.00014 2.11131 R21 2.81575 0.00049 0.00000 -0.00017 -0.00017 2.81558 R22 2.11813 -0.00005 0.00000 0.00062 0.00062 2.11875 R23 2.12384 -0.00003 0.00000 -0.00017 -0.00017 2.12367 R24 2.07553 0.00001 0.00000 0.00001 0.00001 2.07554 A1 1.89070 -0.00027 0.00000 -0.00006 -0.00007 1.89064 A2 2.34890 0.00012 0.00000 0.00057 0.00058 2.34948 A3 2.04357 0.00015 0.00000 -0.00052 -0.00052 2.04305 A4 1.88274 0.00053 0.00000 0.00010 0.00010 1.88284 A5 2.12194 -0.00014 0.00000 -0.00016 -0.00016 2.12178 A6 2.27839 -0.00039 0.00000 0.00011 0.00011 2.27850 A7 1.88530 -0.00057 0.00000 -0.00011 -0.00013 1.88517 A8 2.26307 0.00138 0.00000 -0.00051 -0.00051 2.26256 A9 2.13288 -0.00060 0.00000 0.00019 0.00019 2.13307 A10 1.88969 0.00020 0.00000 0.00017 0.00016 1.88986 A11 2.35154 -0.00020 0.00000 0.00056 0.00056 2.35210 A12 2.04195 0.00000 0.00000 -0.00073 -0.00073 2.04122 A13 1.87630 0.00012 0.00000 -0.00012 -0.00013 1.87617 A14 0.99612 0.02251 0.00000 0.04958 0.04958 1.04570 A15 2.70369 -0.00130 0.00000 -0.04458 -0.04550 2.65819 A16 1.01157 0.00221 0.00000 0.02670 0.02862 1.04019 A17 1.21086 0.00019 0.00000 -0.00477 -0.00525 1.20561 A18 2.09960 -0.00205 0.00000 -0.00035 0.00055 2.10016 A19 2.05674 0.00036 0.00000 0.00160 0.00087 2.05761 A20 2.12677 0.00170 0.00000 -0.00120 -0.00138 2.12539 A21 2.07973 0.00140 0.00000 0.00137 0.00087 2.08060 A22 2.05526 -0.00051 0.00000 -0.00073 -0.00050 2.05477 A23 2.14785 -0.00090 0.00000 -0.00078 -0.00054 2.14730 A24 2.08399 -0.00002 0.00000 0.00016 0.00010 2.08409 A25 2.14464 -0.00007 0.00000 -0.00007 -0.00004 2.14460 A26 2.05453 0.00009 0.00000 -0.00009 -0.00006 2.05447 A27 1.92444 0.00040 0.00000 0.00223 0.00241 1.92685 A28 1.87846 -0.00029 0.00000 -0.00141 -0.00145 1.87701 A29 1.95979 -0.00037 0.00000 0.00095 0.00087 1.96066 A30 1.88161 0.00046 0.00000 -0.00196 -0.00202 1.87959 A31 1.93604 -0.00005 0.00000 0.00083 0.00079 1.93683 A32 1.88035 -0.00014 0.00000 -0.00093 -0.00091 1.87944 A33 1.92001 -0.00007 0.00000 0.00224 0.00219 1.92220 A34 1.90924 0.00030 0.00000 -0.00259 -0.00251 1.90672 A35 1.92296 -0.00006 0.00000 0.00178 0.00173 1.92469 A36 1.93271 0.00017 0.00000 -0.00150 -0.00150 1.93122 A37 1.89377 -0.00012 0.00000 -0.00049 -0.00047 1.89331 A38 1.88485 -0.00022 0.00000 0.00056 0.00056 1.88541 A39 2.09603 0.00111 0.00000 0.00246 0.00195 2.09798 A40 2.13901 -0.00033 0.00000 -0.00147 -0.00122 2.13780 A41 2.04788 -0.00079 0.00000 -0.00115 -0.00091 2.04698 D1 -0.00821 0.00058 0.00000 -0.00019 -0.00019 -0.00840 D2 -3.13545 0.00100 0.00000 -0.00352 -0.00352 -3.13897 D3 3.13810 -0.00039 0.00000 0.00272 0.00272 3.14082 D4 0.01086 0.00004 0.00000 -0.00061 -0.00061 0.01025 D5 0.00714 -0.00048 0.00000 0.00599 0.00599 0.01313 D6 -3.13822 0.00030 0.00000 0.00366 0.00366 -3.13456 D7 0.00573 -0.00043 0.00000 -0.00536 -0.00536 0.00036 D8 3.08049 0.00327 0.00000 -0.01267 -0.01267 3.06783 D9 3.13123 -0.00090 0.00000 -0.00163 -0.00163 3.12959 D10 -0.07719 0.00280 0.00000 -0.00894 -0.00894 -0.08613 D11 -0.00146 0.00015 0.00000 0.00924 0.00924 0.00778 D12 -3.14082 0.00188 0.00000 0.01092 0.01092 -3.12990 D13 -3.08226 -0.00331 0.00000 0.01592 0.01592 -3.06634 D14 0.06156 -0.00158 0.00000 0.01760 0.01760 0.07916 D15 -1.55561 0.00054 0.00000 0.01097 0.01097 -1.54464 D16 1.51087 0.00472 0.00000 0.00274 0.00274 1.51360 D17 -0.00373 0.00022 0.00000 -0.00917 -0.00917 -0.01291 D18 3.13608 -0.00116 0.00000 -0.01051 -0.01051 3.12558 D19 -0.51936 -0.00089 0.00000 0.10632 0.10557 -0.41379 D20 -2.15707 -0.00122 0.00000 0.02955 0.03004 -2.12703 D21 1.43375 -0.00020 0.00000 0.07971 0.07998 1.51373 D22 -1.04828 -0.00110 0.00000 -0.06367 -0.06341 -1.11169 D23 2.12084 -0.00090 0.00000 -0.05773 -0.05747 2.06336 D24 0.32003 -0.00030 0.00000 -0.00834 -0.00838 0.31166 D25 -2.79404 -0.00011 0.00000 -0.00240 -0.00243 -2.79647 D26 -2.80892 -0.00117 0.00000 -0.01292 -0.01298 -2.82190 D27 0.36020 -0.00098 0.00000 -0.00698 -0.00704 0.35316 D28 2.57500 -0.00017 0.00000 -0.05280 -0.05242 2.52258 D29 -0.59177 -0.00036 0.00000 -0.06021 -0.05986 -0.65163 D30 -0.05447 0.00070 0.00000 -0.00229 -0.00234 -0.05681 D31 3.06194 0.00051 0.00000 -0.00970 -0.00978 3.05216 D32 3.07396 0.00159 0.00000 0.00251 0.00246 3.07642 D33 -0.09281 0.00140 0.00000 -0.00490 -0.00497 -0.09779 D34 0.08505 -0.00067 0.00000 0.00894 0.00904 0.09409 D35 -3.06405 -0.00058 0.00000 0.00940 0.00946 -3.05459 D36 -3.08560 -0.00087 0.00000 0.00267 0.00277 -3.08284 D37 0.04848 -0.00077 0.00000 0.00313 0.00319 0.05167 D38 -0.68662 0.00096 0.00000 -0.00033 -0.00031 -0.68693 D39 1.36147 0.00157 0.00000 -0.00228 -0.00226 1.35921 D40 -2.85518 0.00100 0.00000 -0.00377 -0.00379 -2.85897 D41 2.46210 0.00088 0.00000 -0.00077 -0.00071 2.46138 D42 -1.77300 0.00149 0.00000 -0.00271 -0.00266 -1.77566 D43 0.29354 0.00091 0.00000 -0.00421 -0.00419 0.28935 D44 0.88124 -0.00082 0.00000 -0.00952 -0.00953 0.87171 D45 3.00785 -0.00046 0.00000 -0.01162 -0.01161 2.99624 D46 -1.20587 -0.00059 0.00000 -0.01144 -0.01143 -1.21730 D47 -1.16490 -0.00096 0.00000 -0.00792 -0.00794 -1.17284 D48 0.96171 -0.00060 0.00000 -0.01002 -0.01002 0.95169 D49 3.03118 -0.00073 0.00000 -0.00984 -0.00984 3.02134 D50 3.06340 -0.00104 0.00000 -0.00608 -0.00607 3.05733 D51 -1.09316 -0.00068 0.00000 -0.00818 -0.00815 -1.10132 D52 0.97630 -0.00080 0.00000 -0.00801 -0.00797 0.96833 D53 -0.54965 0.00026 0.00000 0.01083 0.01092 -0.53872 D54 2.61584 0.00043 0.00000 0.01787 0.01799 2.63383 D55 -2.66224 -0.00018 0.00000 0.01357 0.01360 -2.64864 D56 0.50325 -0.00001 0.00000 0.02061 0.02066 0.52391 D57 1.55514 0.00006 0.00000 0.01406 0.01408 1.56922 D58 -1.56255 0.00024 0.00000 0.02110 0.02114 -1.54141 Item Value Threshold Converged? Maximum Force 0.022513 0.000450 NO RMS Force 0.002293 0.000300 NO Maximum Displacement 0.240441 0.001800 NO RMS Displacement 0.069246 0.001200 NO Predicted change in Energy= 4.386142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219871 -0.891165 6.232414 2 6 0 -1.182112 -1.154181 6.693299 3 6 0 -1.605791 -0.067745 7.371569 4 6 0 -0.495276 0.938740 7.374863 5 8 0 0.592500 0.398896 6.660748 6 1 0 -1.685873 -2.096629 6.478967 7 1 0 -2.584067 0.144733 7.803377 8 8 0 -0.350180 2.053413 7.841536 9 8 0 1.043665 -1.523291 5.598719 10 6 0 -1.865225 1.068355 4.288195 11 6 0 -0.954813 1.403574 3.206432 12 6 0 -0.214739 2.524207 3.294336 13 6 0 -0.253975 3.330436 4.546438 14 6 0 -1.669907 3.381482 5.100086 15 6 0 -2.240821 2.007349 5.175818 16 1 0 -2.222966 0.032200 4.356176 17 1 0 -0.930075 0.736860 2.334402 18 1 0 0.431676 2.876950 2.479984 19 1 0 0.394747 2.806274 5.309781 20 1 0 -1.653187 3.859162 6.114294 21 1 0 -2.989004 1.815341 5.956639 22 1 0 -2.326564 4.003764 4.433386 23 1 0 0.156203 4.359569 4.401847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499049 0.000000 3 C 2.304070 1.349036 0.000000 4 C 2.272702 2.305773 1.498755 0.000000 5 O 1.409460 2.358464 2.357012 1.408775 0.000000 6 H 2.268434 1.089918 2.217999 3.381363 3.384032 7 H 3.376844 2.210188 1.090242 2.275328 3.385377 8 O 3.403641 3.507024 2.509331 1.217101 2.240610 9 O 1.216466 2.507674 3.504459 3.403619 2.241932 10 C 3.459383 3.345271 3.296244 3.379508 3.481034 11 C 3.975208 4.330361 4.465078 4.219367 3.916103 12 C 4.526141 5.100912 5.027631 4.386697 4.062181 13 C 4.570444 5.057889 4.621300 3.711930 3.712244 14 C 4.807176 4.832030 4.130487 3.538553 4.055857 15 C 3.946237 3.663181 3.087168 3.004106 3.580482 16 H 3.215638 2.820111 3.079527 3.594328 3.656825 17 H 4.378053 4.758104 5.145585 5.063206 4.598884 18 H 5.322056 6.050319 6.062187 5.345628 4.862655 19 H 3.814825 4.481720 4.063633 2.923078 2.767615 20 H 5.107632 5.068607 4.123541 3.385064 4.161150 21 H 4.206912 3.553251 2.731542 2.999744 3.915260 22 H 5.803547 5.746423 5.072438 4.626043 5.145596 23 H 5.561046 6.119092 5.614712 4.578790 4.580385 6 7 8 9 10 6 H 0.000000 7 H 2.754000 0.000000 8 O 4.567661 2.938498 0.000000 9 O 2.924711 4.561059 4.445880 0.000000 10 C 3.853411 3.704904 3.986468 4.110444 0.000000 11 C 4.847202 5.036969 4.719329 4.275920 1.453078 12 C 5.801572 5.622016 4.573513 4.824521 2.414822 13 C 5.936164 5.117195 3.535210 5.133209 2.789234 14 C 5.649007 4.315092 3.319789 5.627514 2.459242 15 C 4.341522 3.239016 3.268440 4.840673 1.345606 16 H 3.053953 3.467888 4.443013 3.825486 1.098280 17 H 5.077137 5.744214 5.691934 4.433926 2.191279 18 H 6.724015 6.700614 5.480488 5.427998 3.437499 19 H 5.452929 4.709050 2.744357 4.387450 3.028444 20 H 5.967035 4.185275 2.818142 6.042320 3.341886 21 H 4.156260 2.522964 3.251601 5.247570 2.145827 22 H 6.466041 5.129841 4.396072 6.577597 2.974985 23 H 7.027814 6.069953 4.172078 6.068619 3.864088 11 12 13 14 15 11 C 0.000000 12 C 1.345828 0.000000 13 C 2.449406 1.489733 0.000000 14 C 2.830089 2.472482 1.521183 0.000000 15 C 2.428341 2.812849 2.468650 1.489939 0.000000 16 H 2.193352 3.372029 3.845970 3.475193 2.138539 17 H 1.097978 2.151229 3.475176 3.897484 3.377254 18 H 2.149631 1.097930 2.223960 3.396489 3.894350 19 H 2.865826 2.124395 1.130610 2.153516 2.757253 20 H 3.869535 3.435607 2.166914 1.121194 2.157606 21 H 3.445450 3.909846 3.429951 2.219571 1.098329 22 H 3.185609 2.818923 2.182150 1.123798 2.131719 23 H 3.376578 2.175485 1.117259 2.186063 3.446403 16 17 18 19 20 16 H 0.000000 17 H 2.501137 0.000000 18 H 4.319702 2.540776 0.000000 19 H 3.931574 3.858822 2.830921 0.000000 20 H 4.249855 4.955728 4.303441 2.439230 0.000000 21 H 2.515530 4.303825 4.991512 3.584709 2.446726 22 H 3.973665 4.126569 3.562776 3.099610 1.816535 23 H 4.938487 4.310261 2.442868 1.814930 2.541018 21 22 23 21 H 0.000000 22 H 2.747421 0.000000 23 H 4.333913 2.508331 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.063594 -0.842175 0.283843 2 6 0 -2.271248 -0.213537 -1.061089 3 6 0 -1.744920 1.028024 -1.023651 4 6 0 -1.176808 1.249472 0.345464 5 8 0 -1.384050 0.080728 1.104238 6 1 0 -2.781455 -0.742863 -1.865717 7 1 0 -1.646403 1.765941 -1.820144 8 8 0 -0.612813 2.174491 0.900067 9 8 0 -2.339512 -1.920463 0.774715 10 6 0 1.025604 -0.740821 -1.269835 11 6 0 1.754118 -1.683068 -0.437446 12 6 0 2.432748 -1.226898 0.631490 13 6 0 2.324670 0.210487 1.007722 14 6 0 2.309579 1.084731 -0.237053 15 6 0 1.303066 0.574506 -1.209945 16 1 0 0.246084 -1.137817 -1.933884 17 1 0 1.747803 -2.739632 -0.736088 18 1 0 3.067044 -1.871370 1.254205 19 1 0 1.336008 0.350586 1.538002 20 1 0 2.075815 2.141343 0.056207 21 1 0 0.833838 1.307490 -1.879936 22 1 0 3.318853 1.076171 -0.731235 23 1 0 3.134116 0.527770 1.709432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1875772 0.6650666 0.5695618 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 451.6297305793 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 -0.007501 0.008429 0.015980 Ang= -2.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.857280354965E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9982 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 -0.000659997 -0.000207052 0.000153093 2 6 0.003040008 -0.000607695 0.001894408 3 6 -0.001218390 0.000419043 -0.003043220 4 6 -0.000104467 -0.001045136 0.000724408 5 8 0.000563707 -0.000931627 0.001674288 6 1 -0.000393553 0.000185003 -0.000477169 7 1 0.001092692 -0.000043083 0.002777862 8 8 0.000257008 0.000149718 0.000834277 9 8 0.000297117 -0.000294507 0.000183922 10 6 -0.001933763 -0.000667332 -0.000589324 11 6 0.000435405 0.001692076 0.000310903 12 6 -0.000299912 0.001073401 -0.000270363 13 6 -0.000345073 -0.002019654 -0.000271893 14 6 -0.000945487 0.000171471 0.000986028 15 6 -0.000150987 0.001830456 -0.002861029 16 1 -0.002139982 -0.000684781 -0.002256963 17 1 0.000216178 -0.000070664 -0.000161516 18 1 0.001880042 -0.001608077 0.001150476 19 1 0.001268177 0.002044368 -0.000623536 20 1 -0.000221889 -0.000603307 0.000210890 21 1 0.000539899 0.000019754 0.000543207 22 1 0.000214600 0.000923819 0.000700800 23 1 -0.001391334 0.000273805 -0.001589547 ------------------------------------------------------------------- Cartesian Forces: Max 0.003043220 RMS 0.001192360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023087424 RMS 0.002354081 Search for a saddle point. Step number 117 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 114 115 116 117 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00067 0.00311 0.00397 0.00976 0.01345 Eigenvalues --- 0.01592 0.01946 0.02171 0.02739 0.03011 Eigenvalues --- 0.03676 0.03785 0.04031 0.04659 0.04710 Eigenvalues --- 0.04962 0.05623 0.06281 0.06659 0.07421 Eigenvalues --- 0.07930 0.08533 0.08846 0.10162 0.11092 Eigenvalues --- 0.12093 0.12377 0.13676 0.14054 0.15170 Eigenvalues --- 0.16730 0.17757 0.20345 0.22453 0.23531 Eigenvalues --- 0.25118 0.29308 0.31481 0.31751 0.32265 Eigenvalues --- 0.32797 0.33045 0.35728 0.36093 0.36241 Eigenvalues --- 0.36381 0.37197 0.38047 0.39348 0.41124 Eigenvalues --- 0.41523 0.43694 0.45943 0.49257 0.55718 Eigenvalues --- 0.64246 0.74584 0.77781 0.84091 1.18496 Eigenvalues --- 1.20113 1.91897 8.64707 Eigenvectors required to have negative eigenvalues: R10 D19 D21 D22 D23 1 -0.69370 0.41520 0.29025 -0.24127 -0.22984 D29 D28 A15 D20 A14 1 -0.16549 -0.15601 -0.14595 0.13853 0.12758 RFO step: Lambda0=8.500187353D-04 Lambda=-3.82489338D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.196 Iteration 1 RMS(Cart)= 0.09234061 RMS(Int)= 0.00811214 Iteration 2 RMS(Cart)= 0.01636767 RMS(Int)= 0.00075709 Iteration 3 RMS(Cart)= 0.00005633 RMS(Int)= 0.00075668 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00075668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83279 -0.00079 0.00000 -0.00006 -0.00006 2.83273 R2 2.66349 -0.00017 0.00000 0.00084 0.00084 2.66434 R3 2.29879 0.00026 0.00000 -0.00004 -0.00004 2.29875 R4 2.54931 0.00059 0.00000 -0.00008 -0.00008 2.54923 R5 2.05965 0.00012 0.00000 -0.00009 -0.00009 2.05956 R6 2.83224 -0.00043 0.00000 -0.00022 -0.00023 2.83201 R7 2.06026 0.00128 0.00000 -0.00115 -0.00115 2.05911 R8 2.66220 0.00010 0.00000 -0.00037 -0.00037 2.66183 R9 2.29999 0.00049 0.00000 0.00041 0.00041 2.30039 R10 7.00125 0.00451 0.00000 -0.27608 -0.27608 6.72518 R11 2.74592 0.00143 0.00000 -0.00157 -0.00216 2.74376 R12 2.54283 0.00096 0.00000 -0.00046 -0.00104 2.54179 R13 2.07545 0.00120 0.00000 -0.00002 -0.00002 2.07543 R14 2.54325 -0.00015 0.00000 -0.00029 -0.00019 2.54305 R15 2.07488 0.00018 0.00000 -0.00002 -0.00002 2.07486 R16 2.81519 -0.00128 0.00000 -0.00083 -0.00013 2.81506 R17 2.07479 -0.00026 0.00000 0.00052 0.00052 2.07531 R18 2.87462 0.00080 0.00000 0.00044 0.00077 2.87538 R19 2.13654 -0.00064 0.00000 0.00177 0.00177 2.13831 R20 2.11131 -0.00005 0.00000 0.00021 0.00021 2.11152 R21 2.81558 0.00050 0.00000 -0.00038 -0.00040 2.81518 R22 2.11875 -0.00007 0.00000 0.00120 0.00120 2.11995 R23 2.12367 -0.00003 0.00000 -0.00031 -0.00031 2.12336 R24 2.07554 0.00001 0.00000 0.00027 0.00027 2.07581 A1 1.89064 -0.00027 0.00000 -0.00012 -0.00013 1.89051 A2 2.34948 0.00012 0.00000 0.00078 0.00079 2.35026 A3 2.04305 0.00016 0.00000 -0.00068 -0.00068 2.04237 A4 1.88284 0.00057 0.00000 -0.00006 -0.00006 1.88278 A5 2.12178 -0.00015 0.00000 -0.00020 -0.00020 2.12158 A6 2.27850 -0.00042 0.00000 0.00027 0.00027 2.27877 A7 1.88517 -0.00060 0.00000 0.00013 0.00011 1.88529 A8 2.26256 0.00139 0.00000 0.00030 0.00030 2.26286 A9 2.13307 -0.00055 0.00000 -0.00073 -0.00072 2.13235 A10 1.88986 0.00018 0.00000 0.00015 0.00013 1.88999 A11 2.35210 -0.00017 0.00000 0.00033 0.00033 2.35243 A12 2.04122 -0.00002 0.00000 -0.00050 -0.00050 2.04072 A13 1.87617 0.00012 0.00000 -0.00023 -0.00025 1.87592 A14 1.04570 0.02309 0.00000 0.06021 0.06021 1.10591 A15 2.65819 -0.00135 0.00000 -0.07967 -0.08237 2.57582 A16 1.04019 0.00235 0.00000 0.04950 0.05468 1.09487 A17 1.20561 0.00021 0.00000 -0.00611 -0.00744 1.19817 A18 2.10016 -0.00202 0.00000 0.00160 0.00413 2.10429 A19 2.05761 0.00029 0.00000 -0.00212 -0.00413 2.05347 A20 2.12539 0.00174 0.00000 0.00055 0.00002 2.12541 A21 2.08060 0.00133 0.00000 0.00109 -0.00034 2.08026 A22 2.05477 -0.00045 0.00000 -0.00051 0.00019 2.05496 A23 2.14730 -0.00089 0.00000 -0.00067 0.00005 2.14736 A24 2.08409 0.00002 0.00000 0.00488 0.00467 2.08876 A25 2.14460 -0.00010 0.00000 -0.00274 -0.00264 2.14197 A26 2.05447 0.00009 0.00000 -0.00215 -0.00205 2.05242 A27 1.92685 0.00043 0.00000 0.00739 0.00777 1.93462 A28 1.87701 -0.00023 0.00000 -0.00190 -0.00197 1.87504 A29 1.96066 -0.00044 0.00000 -0.00190 -0.00207 1.95859 A30 1.87959 0.00045 0.00000 -0.00214 -0.00230 1.87729 A31 1.93683 -0.00009 0.00000 -0.00125 -0.00131 1.93553 A32 1.87944 -0.00010 0.00000 -0.00048 -0.00044 1.87900 A33 1.92220 -0.00013 0.00000 0.00628 0.00608 1.92828 A34 1.90672 0.00033 0.00000 -0.00378 -0.00348 1.90324 A35 1.92469 -0.00007 0.00000 0.00140 0.00120 1.92589 A36 1.93122 0.00015 0.00000 -0.00404 -0.00401 1.92720 A37 1.89331 -0.00004 0.00000 -0.00080 -0.00071 1.89260 A38 1.88541 -0.00024 0.00000 0.00086 0.00083 1.88624 A39 2.09798 0.00102 0.00000 0.00513 0.00363 2.10161 A40 2.13780 -0.00024 0.00000 -0.00453 -0.00377 2.13402 A41 2.04698 -0.00078 0.00000 -0.00061 0.00012 2.04710 D1 -0.00840 0.00059 0.00000 -0.00040 -0.00040 -0.00880 D2 -3.13897 0.00105 0.00000 -0.00141 -0.00141 -3.14038 D3 3.14082 -0.00042 0.00000 0.00225 0.00226 -3.14011 D4 0.01025 0.00004 0.00000 0.00124 0.00124 0.01149 D5 0.01313 -0.00051 0.00000 0.00684 0.00684 0.01997 D6 -3.13456 0.00029 0.00000 0.00473 0.00473 -3.12983 D7 0.00036 -0.00041 0.00000 -0.00585 -0.00585 -0.00548 D8 3.06783 0.00336 0.00000 -0.01060 -0.01060 3.05723 D9 3.12959 -0.00092 0.00000 -0.00471 -0.00471 3.12488 D10 -0.08613 0.00285 0.00000 -0.00946 -0.00946 -0.09559 D11 0.00778 0.00011 0.00000 0.01028 0.01028 0.01806 D12 -3.12990 0.00190 0.00000 0.01666 0.01666 -3.11324 D13 -3.06634 -0.00343 0.00000 0.01455 0.01455 -3.05179 D14 0.07916 -0.00163 0.00000 0.02093 0.02093 0.10009 D15 -1.54464 0.00060 0.00000 -0.00853 -0.00853 -1.55317 D16 1.51360 0.00486 0.00000 -0.01383 -0.01383 1.49977 D17 -0.01291 0.00026 0.00000 -0.01032 -0.01032 -0.02322 D18 3.12558 -0.00117 0.00000 -0.01540 -0.01540 3.11018 D19 -0.41379 -0.00088 0.00000 0.17839 0.17605 -0.23774 D20 -2.12703 -0.00126 0.00000 0.05835 0.06006 -2.06697 D21 1.51373 -0.00027 0.00000 0.13819 0.13882 1.65255 D22 -1.11169 -0.00112 0.00000 -0.10254 -0.10153 -1.21323 D23 2.06336 -0.00102 0.00000 -0.09953 -0.09857 1.96480 D24 0.31166 -0.00013 0.00000 -0.01659 -0.01666 0.29499 D25 -2.79647 -0.00003 0.00000 -0.01358 -0.01370 -2.81017 D26 -2.82190 -0.00109 0.00000 -0.02041 -0.02063 -2.84252 D27 0.35316 -0.00099 0.00000 -0.01740 -0.01766 0.33550 D28 2.52258 -0.00021 0.00000 -0.08392 -0.08249 2.44009 D29 -0.65163 -0.00034 0.00000 -0.08440 -0.08308 -0.73471 D30 -0.05681 0.00063 0.00000 0.00145 0.00120 -0.05561 D31 3.05216 0.00050 0.00000 0.00096 0.00062 3.05278 D32 3.07642 0.00162 0.00000 0.00540 0.00531 3.08174 D33 -0.09779 0.00149 0.00000 0.00492 0.00473 -0.09306 D34 0.09409 -0.00078 0.00000 0.00566 0.00596 0.10005 D35 -3.05459 -0.00072 0.00000 0.00369 0.00385 -3.05074 D36 -3.08284 -0.00087 0.00000 0.00249 0.00283 -3.08001 D37 0.05167 -0.00082 0.00000 0.00052 0.00072 0.05239 D38 -0.68693 0.00092 0.00000 0.01725 0.01729 -0.66965 D39 1.35921 0.00157 0.00000 0.01761 0.01763 1.37684 D40 -2.85897 0.00103 0.00000 0.01471 0.01465 -2.84432 D41 2.46138 0.00087 0.00000 0.01912 0.01929 2.48067 D42 -1.77566 0.00151 0.00000 0.01949 0.01964 -1.75603 D43 0.28935 0.00098 0.00000 0.01658 0.01666 0.30601 D44 0.87171 -0.00069 0.00000 -0.03088 -0.03092 0.84079 D45 2.99624 -0.00038 0.00000 -0.03433 -0.03429 2.96195 D46 -1.21730 -0.00052 0.00000 -0.03476 -0.03468 -1.25198 D47 -1.17284 -0.00091 0.00000 -0.03141 -0.03148 -1.20432 D48 0.95169 -0.00060 0.00000 -0.03486 -0.03485 0.91684 D49 3.02134 -0.00074 0.00000 -0.03529 -0.03524 2.98609 D50 3.05733 -0.00100 0.00000 -0.02884 -0.02885 3.02849 D51 -1.10132 -0.00069 0.00000 -0.03230 -0.03222 -1.13354 D52 0.96833 -0.00083 0.00000 -0.03272 -0.03261 0.93572 D53 -0.53872 0.00021 0.00000 0.02151 0.02188 -0.51685 D54 2.63383 0.00033 0.00000 0.02205 0.02251 2.65634 D55 -2.64864 -0.00021 0.00000 0.02475 0.02487 -2.62377 D56 0.52391 -0.00009 0.00000 0.02529 0.02550 0.54941 D57 1.56922 0.00003 0.00000 0.02653 0.02661 1.59584 D58 -1.54141 0.00014 0.00000 0.02707 0.02725 -1.51417 Item Value Threshold Converged? Maximum Force 0.023087 0.000450 NO RMS Force 0.002354 0.000300 NO Maximum Displacement 0.376767 0.001800 NO RMS Displacement 0.100124 0.001200 NO Predicted change in Energy=-4.731108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310423 -0.824704 6.211407 2 6 0 -1.093340 -1.140024 6.632208 3 6 0 -1.582156 -0.064109 7.282789 4 6 0 -0.511764 0.984303 7.314426 5 8 0 0.616014 0.485247 6.633872 6 1 0 -1.551210 -2.104647 6.413867 7 1 0 -2.583127 0.116656 7.673533 8 8 0 -0.420772 2.102957 7.785798 9 8 0 1.178800 -1.428166 5.610159 10 6 0 -1.984762 1.094990 4.304563 11 6 0 -1.012650 1.353219 3.257458 12 6 0 -0.207295 2.426494 3.359751 13 6 0 -0.235825 3.254702 4.597636 14 6 0 -1.656658 3.392235 5.124466 15 6 0 -2.324639 2.061654 5.175896 16 1 0 -2.422343 0.089026 4.357088 17 1 0 -0.996824 0.672980 2.395742 18 1 0 0.489512 2.723831 2.564698 19 1 0 0.368618 2.709960 5.383958 20 1 0 -1.625137 3.854142 6.146304 21 1 0 -3.114756 1.923434 5.926398 22 1 0 -2.257760 4.066035 4.455722 23 1 0 0.231739 4.258083 4.445567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499016 0.000000 3 C 2.303957 1.348996 0.000000 4 C 2.272696 2.305735 1.498635 0.000000 5 O 1.409906 2.358686 2.356870 1.408579 0.000000 6 H 2.268242 1.089870 2.218057 3.381282 3.384201 7 H 3.375886 2.209767 1.089634 2.274273 3.383971 8 O 3.403609 3.507142 2.509583 1.217316 2.240278 9 O 1.216448 2.508033 3.504457 3.403313 2.241845 10 C 3.548119 3.347812 3.221091 3.352798 3.544221 11 C 3.901241 4.196630 4.305397 4.104385 3.847869 12 C 4.355486 4.920782 4.845985 4.220435 3.894374 13 C 4.420882 4.918173 4.476289 3.551311 3.541436 14 C 4.778433 4.809572 4.075564 3.450340 3.986719 15 C 4.043130 3.726618 3.083690 3.003417 3.641181 16 H 3.426574 2.907401 3.047801 3.632862 3.817375 17 H 4.302471 4.609115 4.976861 4.952339 4.538529 18 H 5.091430 5.829187 5.858737 5.156397 4.646013 19 H 3.630690 4.303234 3.886713 2.734899 2.563755 20 H 5.063816 5.045850 4.079968 3.292429 4.075529 21 H 4.400607 3.737521 2.852891 3.095829 4.060486 22 H 5.796319 5.761597 5.050429 4.551677 5.081826 23 H 5.381366 5.973004 5.479177 4.415969 4.378428 6 7 8 9 10 6 H 0.000000 7 H 2.754233 0.000000 8 O 4.567715 2.938329 0.000000 9 O 2.925154 4.560273 4.445320 0.000000 10 C 3.856787 3.558811 3.947285 4.251943 0.000000 11 C 4.712727 4.847392 4.627990 4.251324 1.451935 12 C 5.627163 5.439545 4.442988 4.673756 2.413496 13 C 5.809609 4.981798 3.394864 4.995560 2.794464 14 C 5.647069 4.252706 3.205049 5.613554 2.461144 15 C 4.414616 3.176165 3.230790 4.964022 1.345057 16 H 3.130721 3.320456 4.451770 4.103692 1.098271 17 H 4.916084 5.539037 5.606191 4.413687 2.190368 18 H 6.503449 6.506817 5.336102 5.195096 3.435445 19 H 5.284590 4.547547 2.600082 4.222754 3.051495 20 H 5.965251 4.149576 2.684229 6.004356 3.336804 21 H 4.348303 2.568960 3.278284 5.455992 2.143258 22 H 6.512362 5.104681 4.279907 6.582470 2.987388 23 H 6.894740 5.957739 4.028334 5.881039 3.864960 11 12 13 14 15 11 C 0.000000 12 C 1.345726 0.000000 13 C 2.452585 1.489665 0.000000 14 C 2.838671 2.479421 1.521588 0.000000 15 C 2.429733 2.813297 2.474044 1.489728 0.000000 16 H 2.189658 3.371183 3.854896 3.476540 2.138050 17 H 1.097966 2.151158 3.477462 3.908409 3.379463 18 H 2.148251 1.098207 2.222785 3.406644 3.895675 19 H 2.875874 2.123545 1.131547 2.152806 2.777989 20 H 3.869779 3.437053 2.165153 1.121831 2.154996 21 H 3.444886 3.910764 3.438914 2.219577 1.098473 22 H 3.216444 2.844935 2.183259 1.123632 2.130883 23 H 3.376143 2.174043 1.117369 2.185552 3.448586 16 17 18 19 20 16 H 0.000000 17 H 2.493989 0.000000 18 H 4.316683 2.538450 0.000000 19 H 3.963990 3.865638 2.821885 0.000000 20 H 4.244164 4.957952 4.310133 2.421855 0.000000 21 H 2.511419 4.302883 4.993236 3.612030 2.448460 22 H 3.981635 4.164889 3.595134 3.098132 1.817465 23 H 4.942976 4.308609 2.440911 1.815488 2.550227 21 22 23 21 H 0.000000 22 H 2.736433 0.000000 23 H 4.340792 2.496916 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078735 -0.781445 0.266432 2 6 0 -2.225894 -0.150444 -1.085319 3 6 0 -1.629360 1.058815 -1.044949 4 6 0 -1.080859 1.259305 0.335217 5 8 0 -1.360833 0.106045 1.093966 6 1 0 -2.750790 -0.655076 -1.896273 7 1 0 -1.466356 1.780774 -1.844641 8 8 0 -0.489373 2.160774 0.900333 9 8 0 -2.423106 -1.839396 0.758258 10 6 0 1.069391 -0.670017 -1.366368 11 6 0 1.631182 -1.702163 -0.513618 12 6 0 2.223335 -1.348437 0.641895 13 6 0 2.180437 0.072230 1.087949 14 6 0 2.333846 1.016203 -0.095525 15 6 0 1.418693 0.618408 -1.201664 16 1 0 0.353451 -0.980944 -2.138995 17 1 0 1.580367 -2.740534 -0.866792 18 1 0 2.739625 -2.069603 1.289524 19 1 0 1.159400 0.254851 1.540200 20 1 0 2.110507 2.063160 0.239895 21 1 0 1.075527 1.410547 -1.880924 22 1 0 3.389020 0.991245 -0.480923 23 1 0 2.943530 0.291469 1.874166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1800203 0.6835201 0.5909798 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 453.5209397978 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999617 -0.014505 0.011747 0.020455 Ang= -3.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.861388113681E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9982 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 -0.000768405 -0.000201349 0.000006646 2 6 0.003271048 -0.000510403 0.002015732 3 6 -0.000771208 0.000280775 -0.003315530 4 6 -0.000121460 -0.001147356 0.001270505 5 8 0.000718050 -0.001257818 0.001812846 6 1 -0.000426831 0.000191567 -0.000571069 7 1 0.000654294 0.000023274 0.003123933 8 8 0.000217811 0.000032943 0.000962785 9 8 0.000289029 -0.000257626 0.000226945 10 6 -0.002414455 -0.001686580 -0.000658522 11 6 0.000670914 0.002444572 0.000183840 12 6 -0.000188746 0.001638456 -0.000415919 13 6 -0.000777009 -0.002499784 -0.000357888 14 6 -0.000866404 0.000065926 0.000422382 15 6 0.000077987 0.001952983 -0.002506835 16 1 -0.002264434 -0.000547289 -0.002078755 17 1 0.000222245 -0.000015127 -0.000235122 18 1 0.001784402 -0.001650019 0.001306342 19 1 0.001469967 0.002121422 -0.000971176 20 1 -0.000276275 -0.000430111 0.000068020 21 1 0.000542841 0.000249571 0.000602353 22 1 0.000294213 0.000884874 0.000641095 23 1 -0.001337573 0.000317098 -0.001532609 ------------------------------------------------------------------- Cartesian Forces: Max 0.003315530 RMS 0.001294442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026184013 RMS 0.002708920 Search for a saddle point. Step number 118 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 113 114 115 117 118 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00150 0.00202 0.00352 0.01021 0.01372 Eigenvalues --- 0.01617 0.01958 0.02193 0.02761 0.03024 Eigenvalues --- 0.03692 0.03800 0.04037 0.04660 0.04715 Eigenvalues --- 0.05004 0.05631 0.06347 0.06705 0.07510 Eigenvalues --- 0.07936 0.08546 0.08872 0.10174 0.11099 Eigenvalues --- 0.12096 0.12390 0.13717 0.14088 0.15189 Eigenvalues --- 0.16743 0.17760 0.20547 0.22641 0.23590 Eigenvalues --- 0.25121 0.29308 0.31482 0.31787 0.32282 Eigenvalues --- 0.32801 0.33055 0.35752 0.36104 0.36317 Eigenvalues --- 0.36389 0.37229 0.38070 0.39419 0.41151 Eigenvalues --- 0.41571 0.43718 0.45954 0.49287 0.55753 Eigenvalues --- 0.64842 0.74623 0.77835 0.84166 1.18503 Eigenvalues --- 1.20113 1.94303 8.65294 Eigenvectors required to have negative eigenvalues: R10 A14 D15 D29 D28 1 -0.93462 0.14559 0.12124 -0.11459 -0.08296 D16 D31 D42 D43 D13 1 0.07428 -0.06434 -0.06337 -0.06138 0.05702 RFO step: Lambda0=2.896056159D-03 Lambda=-3.90491991D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.212 Iteration 1 RMS(Cart)= 0.04807531 RMS(Int)= 0.00823819 Iteration 2 RMS(Cart)= 0.01729865 RMS(Int)= 0.00007553 Iteration 3 RMS(Cart)= 0.00005494 RMS(Int)= 0.00007360 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83273 -0.00095 0.00000 -0.00051 -0.00051 2.83222 R2 2.66434 -0.00029 0.00000 0.00037 0.00037 2.66470 R3 2.29875 0.00022 0.00000 0.00002 0.00002 2.29877 R4 2.54923 0.00075 0.00000 0.00026 0.00026 2.54949 R5 2.05956 0.00012 0.00000 -0.00011 -0.00011 2.05945 R6 2.83201 -0.00061 0.00000 -0.00003 -0.00003 2.83198 R7 2.05911 0.00182 0.00000 0.00045 0.00045 2.05956 R8 2.66183 0.00032 0.00000 -0.00030 -0.00031 2.66152 R9 2.30039 0.00042 0.00000 0.00012 0.00012 2.30052 R10 6.72518 0.00551 0.00000 -0.29052 -0.29052 6.43466 R11 2.74376 0.00222 0.00000 -0.00096 -0.00097 2.74279 R12 2.54179 0.00127 0.00000 -0.00064 -0.00066 2.54113 R13 2.07543 0.00130 0.00000 0.00006 0.00006 2.07549 R14 2.54305 -0.00017 0.00000 -0.00007 -0.00005 2.54301 R15 2.07486 0.00020 0.00000 0.00011 0.00011 2.07497 R16 2.81506 -0.00201 0.00000 -0.00022 -0.00019 2.81487 R17 2.07531 -0.00026 0.00000 0.00003 0.00003 2.07534 R18 2.87538 0.00054 0.00000 0.00036 0.00035 2.87574 R19 2.13831 -0.00091 0.00000 0.00027 0.00027 2.13858 R20 2.11152 -0.00007 0.00000 0.00025 0.00025 2.11177 R21 2.81518 0.00067 0.00000 -0.00057 -0.00058 2.81459 R22 2.11995 -0.00012 0.00000 0.00073 0.00073 2.12069 R23 2.12336 -0.00001 0.00000 0.00003 0.00003 2.12339 R24 2.07581 -0.00001 0.00000 0.00028 0.00028 2.07609 A1 1.89051 -0.00032 0.00000 -0.00014 -0.00014 1.89037 A2 2.35026 0.00016 0.00000 0.00068 0.00068 2.35094 A3 2.04237 0.00017 0.00000 -0.00056 -0.00056 2.04181 A4 1.88278 0.00066 0.00000 0.00022 0.00022 1.88300 A5 2.12158 -0.00019 0.00000 0.00045 0.00044 2.12203 A6 2.27877 -0.00048 0.00000 -0.00061 -0.00062 2.27815 A7 1.88529 -0.00065 0.00000 -0.00028 -0.00029 1.88500 A8 2.26286 0.00122 0.00000 0.00004 0.00003 2.26289 A9 2.13235 -0.00027 0.00000 -0.00038 -0.00040 2.13195 A10 1.88999 0.00014 0.00000 0.00009 0.00009 1.89008 A11 2.35243 -0.00022 0.00000 -0.00003 -0.00003 2.35240 A12 2.04072 0.00007 0.00000 -0.00004 -0.00004 2.04068 A13 1.87592 0.00018 0.00000 -0.00005 -0.00006 1.87586 A14 1.10591 0.02618 0.00000 0.05681 0.05681 1.16272 A15 2.57582 -0.00072 0.00000 -0.03991 -0.04006 2.53576 A16 1.09487 0.00324 0.00000 0.01047 0.01088 1.10575 A17 1.19817 -0.00060 0.00000 0.01689 0.01722 1.21539 A18 2.10429 -0.00268 0.00000 0.00095 0.00102 2.10531 A19 2.05347 0.00082 0.00000 -0.00194 -0.00176 2.05171 A20 2.12541 0.00187 0.00000 0.00102 0.00074 2.12616 A21 2.08026 0.00184 0.00000 0.00206 0.00196 2.08222 A22 2.05496 -0.00061 0.00000 -0.00066 -0.00062 2.05434 A23 2.14736 -0.00123 0.00000 -0.00156 -0.00152 2.14584 A24 2.08876 -0.00009 0.00000 0.00109 0.00104 2.08980 A25 2.14197 0.00005 0.00000 0.00012 0.00015 2.14212 A26 2.05242 0.00004 0.00000 -0.00121 -0.00118 2.05124 A27 1.93462 0.00029 0.00000 0.00572 0.00565 1.94028 A28 1.87504 -0.00017 0.00000 -0.00189 -0.00187 1.87317 A29 1.95859 -0.00048 0.00000 -0.00114 -0.00112 1.95747 A30 1.87729 0.00070 0.00000 -0.00060 -0.00060 1.87669 A31 1.93553 -0.00009 0.00000 -0.00083 -0.00080 1.93473 A32 1.87900 -0.00020 0.00000 -0.00153 -0.00154 1.87746 A33 1.92828 0.00041 0.00000 0.00629 0.00617 1.93445 A34 1.90324 0.00027 0.00000 -0.00267 -0.00261 1.90063 A35 1.92589 -0.00038 0.00000 0.00034 0.00035 1.92623 A36 1.92720 -0.00006 0.00000 -0.00240 -0.00236 1.92485 A37 1.89260 -0.00006 0.00000 -0.00106 -0.00103 1.89156 A38 1.88624 -0.00020 0.00000 -0.00064 -0.00066 1.88558 A39 2.10161 0.00077 0.00000 0.00332 0.00316 2.10477 A40 2.13402 0.00017 0.00000 -0.00100 -0.00094 2.13309 A41 2.04710 -0.00094 0.00000 -0.00251 -0.00244 2.04466 D1 -0.00880 0.00077 0.00000 -0.00050 -0.00050 -0.00930 D2 -3.14038 0.00119 0.00000 -0.00628 -0.00628 3.13653 D3 -3.14011 -0.00041 0.00000 0.00201 0.00201 -3.13810 D4 0.01149 0.00001 0.00000 -0.00377 -0.00377 0.00772 D5 0.01997 -0.00064 0.00000 0.00423 0.00423 0.02421 D6 -3.12983 0.00030 0.00000 0.00224 0.00224 -3.12759 D7 -0.00548 -0.00057 0.00000 -0.00323 -0.00323 -0.00871 D8 3.05723 0.00368 0.00000 -0.01228 -0.01228 3.04495 D9 3.12488 -0.00103 0.00000 0.00326 0.00326 3.12814 D10 -0.09559 0.00322 0.00000 -0.00579 -0.00579 -0.10138 D11 0.01806 0.00019 0.00000 0.00596 0.00596 0.02402 D12 -3.11324 0.00218 0.00000 0.00302 0.00302 -3.11023 D13 -3.05179 -0.00377 0.00000 0.01417 0.01417 -3.03762 D14 0.10009 -0.00177 0.00000 0.01123 0.01122 0.11131 D15 -1.55317 0.00165 0.00000 0.04190 0.04190 -1.51127 D16 1.49977 0.00643 0.00000 0.03174 0.03174 1.53151 D17 -0.02322 0.00029 0.00000 -0.00615 -0.00616 -0.02938 D18 3.11018 -0.00130 0.00000 -0.00381 -0.00381 3.10637 D19 -0.23774 -0.00150 0.00000 0.02081 0.02083 -0.21691 D20 -2.06697 -0.00140 0.00000 -0.00125 -0.00098 -2.06795 D21 1.65255 -0.00097 0.00000 0.03866 0.03837 1.69092 D22 -1.21323 -0.00170 0.00000 -0.01147 -0.01143 -1.22466 D23 1.96480 -0.00143 0.00000 -0.00654 -0.00649 1.95830 D24 0.29499 0.00005 0.00000 -0.00950 -0.00951 0.28548 D25 -2.81017 0.00032 0.00000 -0.00457 -0.00457 -2.81474 D26 -2.84252 -0.00140 0.00000 -0.01691 -0.01693 -2.85945 D27 0.33550 -0.00113 0.00000 -0.01197 -0.01199 0.32351 D28 2.44009 0.00071 0.00000 -0.05217 -0.05211 2.38798 D29 -0.73471 0.00040 0.00000 -0.05942 -0.05936 -0.79407 D30 -0.05561 0.00039 0.00000 -0.00877 -0.00878 -0.06439 D31 3.05278 0.00008 0.00000 -0.01602 -0.01604 3.03674 D32 3.08174 0.00190 0.00000 -0.00106 -0.00105 3.08068 D33 -0.09306 0.00159 0.00000 -0.00831 -0.00831 -0.10137 D34 0.10005 -0.00081 0.00000 0.00817 0.00818 0.10822 D35 -3.05074 -0.00065 0.00000 0.00868 0.00870 -3.04204 D36 -3.08001 -0.00108 0.00000 0.00298 0.00299 -3.07701 D37 0.05239 -0.00092 0.00000 0.00350 0.00351 0.05590 D38 -0.66965 0.00089 0.00000 0.00935 0.00938 -0.66027 D39 1.37684 0.00179 0.00000 0.01066 0.01066 1.38750 D40 -2.84432 0.00115 0.00000 0.00695 0.00696 -2.83735 D41 2.48067 0.00075 0.00000 0.00886 0.00888 2.48955 D42 -1.75603 0.00164 0.00000 0.01016 0.01016 -1.74587 D43 0.30601 0.00100 0.00000 0.00645 0.00646 0.31247 D44 0.84079 -0.00043 0.00000 -0.02493 -0.02495 0.81584 D45 2.96195 -0.00007 0.00000 -0.02566 -0.02567 2.93628 D46 -1.25198 -0.00037 0.00000 -0.02787 -0.02786 -1.27984 D47 -1.20432 -0.00080 0.00000 -0.02546 -0.02546 -1.22978 D48 0.91684 -0.00043 0.00000 -0.02618 -0.02618 0.89066 D49 2.98609 -0.00073 0.00000 -0.02840 -0.02838 2.95772 D50 3.02849 -0.00092 0.00000 -0.02280 -0.02281 3.00568 D51 -1.13354 -0.00055 0.00000 -0.02352 -0.02353 -1.15707 D52 0.93572 -0.00085 0.00000 -0.02573 -0.02572 0.90999 D53 -0.51685 0.00029 0.00000 0.02545 0.02549 -0.49136 D54 2.65634 0.00057 0.00000 0.03233 0.03236 2.68870 D55 -2.62377 -0.00027 0.00000 0.02625 0.02627 -2.59750 D56 0.54941 0.00001 0.00000 0.03313 0.03315 0.58256 D57 1.59584 0.00004 0.00000 0.02905 0.02905 1.62489 D58 -1.51417 0.00032 0.00000 0.03593 0.03593 -1.47824 Item Value Threshold Converged? Maximum Force 0.026184 0.000450 NO RMS Force 0.002709 0.000300 NO Maximum Displacement 0.223353 0.001800 NO RMS Displacement 0.055872 0.001200 NO Predicted change in Energy=-9.650968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359125 -0.809907 6.210549 2 6 0 -1.066202 -1.100656 6.571310 3 6 0 -1.559869 -0.021125 7.212456 4 6 0 -0.469720 1.003328 7.301531 5 8 0 0.672878 0.490157 6.657511 6 1 0 -1.535839 -2.051606 6.320656 7 1 0 -2.574582 0.180404 7.555340 8 8 0 -0.374460 2.113856 7.791092 9 8 0 1.239002 -1.423927 5.637340 10 6 0 -2.035646 1.092261 4.319200 11 6 0 -1.032955 1.317545 3.294270 12 6 0 -0.210954 2.377873 3.398828 13 6 0 -0.246399 3.222086 4.625552 14 6 0 -1.669475 3.385433 5.139329 15 6 0 -2.374075 2.073674 5.173912 16 1 0 -2.502395 0.099070 4.363748 17 1 0 -1.010269 0.626131 2.441574 18 1 0 0.505030 2.653975 2.613188 19 1 0 0.344339 2.680478 5.424558 20 1 0 -1.635573 3.836071 6.166536 21 1 0 -3.195269 1.964572 5.895509 22 1 0 -2.248273 4.081030 4.473201 23 1 0 0.235667 4.217574 4.466117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498747 0.000000 3 C 2.304026 1.349134 0.000000 4 C 2.272674 2.305593 1.498620 0.000000 5 O 1.410100 2.358499 2.356806 1.408417 0.000000 6 H 2.268222 1.089813 2.217823 3.381027 3.384149 7 H 3.375770 2.210122 1.089874 2.274218 3.383496 8 O 3.403623 3.507058 2.509613 1.217381 2.240160 9 O 1.216458 2.508141 3.504643 3.403062 2.241643 10 C 3.595883 3.289484 3.136386 3.369619 3.628544 11 C 3.868930 4.072811 4.173949 4.058830 3.860807 12 C 4.288672 4.785003 4.703032 4.145772 3.868287 13 C 4.374453 4.810837 4.351516 3.483335 3.526665 14 C 4.781591 4.747579 3.989299 3.433505 4.021706 15 C 4.106099 3.706700 3.034267 3.049422 3.740658 16 H 3.524941 2.894015 3.002988 3.685107 3.936579 17 H 4.259415 4.476566 4.845855 4.904453 4.541542 18 H 4.996075 5.677390 5.707296 5.065109 4.589862 19 H 3.577819 4.195430 3.757824 2.645477 2.534880 20 H 5.056271 4.985910 3.997204 3.266782 4.094527 21 H 4.520034 3.792790 2.889961 3.213955 4.209170 22 H 5.808457 5.713950 4.980470 4.542571 5.118467 23 H 5.322955 5.866027 5.360307 4.343792 4.345918 6 7 8 9 10 6 H 0.000000 7 H 2.754142 0.000000 8 O 4.567500 2.938427 0.000000 9 O 2.925858 4.560266 4.444976 0.000000 10 C 3.760257 3.405076 3.982113 4.334975 0.000000 11 C 4.556652 4.671875 4.614014 4.262327 1.451420 12 C 5.469249 5.262338 4.403228 4.644027 2.414411 13 C 5.687518 4.822440 3.356370 4.981522 2.798466 14 C 5.565500 4.114431 3.213381 5.642446 2.462790 15 C 4.362981 3.048914 3.293889 5.049981 1.344708 16 H 3.064168 3.193444 4.509341 4.235517 1.098302 17 H 4.742761 5.366224 5.588821 4.413035 2.189556 18 H 6.328741 6.326724 5.279765 5.129667 3.435762 19 H 5.170172 4.394394 2.537363 4.206166 3.067340 20 H 5.890539 4.021743 2.682464 6.017542 3.331847 21 H 4.366251 2.514666 3.401836 5.586710 2.142523 22 H 6.444368 4.982062 4.288280 6.619732 3.000278 23 H 6.773490 5.808575 3.981626 5.848502 3.866268 11 12 13 14 15 11 C 0.000000 12 C 1.345702 0.000000 13 C 2.453214 1.489565 0.000000 14 C 2.843513 2.484312 1.521774 0.000000 15 C 2.429689 2.814703 2.479225 1.489419 0.000000 16 H 2.188085 3.372642 3.861514 3.477854 2.138199 17 H 1.098025 2.150311 3.477389 3.914867 3.379500 18 H 2.148329 1.098224 2.221937 3.412461 3.896576 19 H 2.879697 2.122146 1.131690 2.152618 2.796571 20 H 3.867303 3.437454 2.163658 1.122220 2.153307 21 H 3.443935 3.912847 3.448184 2.217815 1.098620 22 H 3.240945 2.864558 2.183689 1.123649 2.129859 23 H 3.375322 2.173264 1.117499 2.185232 3.450802 16 17 18 19 20 16 H 0.000000 17 H 2.489777 0.000000 18 H 4.317013 2.537269 0.000000 19 H 3.986587 3.866975 2.816084 0.000000 20 H 4.238703 4.956820 4.313446 2.409560 0.000000 21 H 2.511268 4.300619 4.994109 3.641860 2.451248 22 H 3.991562 4.194817 3.616188 3.096492 1.817357 23 H 4.946669 4.306924 2.439415 1.814686 2.557051 21 22 23 21 H 0.000000 22 H 2.720139 0.000000 23 H 4.346321 2.487700 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.105470 -0.727801 0.243720 2 6 0 -2.127598 -0.153649 -1.140513 3 6 0 -1.490512 1.035096 -1.106302 4 6 0 -1.043214 1.280474 0.302803 5 8 0 -1.417537 0.170695 1.085050 6 1 0 -2.604515 -0.677969 -1.968361 7 1 0 -1.232267 1.709527 -1.922560 8 8 0 -0.465690 2.187518 0.873552 9 8 0 -2.523399 -1.750630 0.752570 10 6 0 1.107784 -0.701610 -1.370183 11 6 0 1.562864 -1.736312 -0.459736 12 6 0 2.105969 -1.383386 0.719837 13 6 0 2.106624 0.047334 1.134374 14 6 0 2.356946 0.963818 -0.054403 15 6 0 1.506461 0.572981 -1.212976 16 1 0 0.434827 -1.001593 -2.184682 17 1 0 1.480713 -2.779965 -0.790944 18 1 0 2.551048 -2.112128 1.410444 19 1 0 1.074619 0.282665 1.534757 20 1 0 2.137942 2.021615 0.249700 21 1 0 1.257699 1.358359 -1.939794 22 1 0 3.433724 0.908626 -0.370777 23 1 0 2.840090 0.248528 1.953125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1740684 0.6877120 0.5998311 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 454.0119184667 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 0.009531 0.014738 0.013326 Ang= 2.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.862334134576E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9982 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 -0.000807991 -0.000270946 -0.000032372 2 6 0.003132415 -0.000638317 0.002127068 3 6 -0.000541519 0.000314192 -0.003491628 4 6 -0.000295154 -0.001215870 0.001401518 5 8 0.000700559 -0.001316123 0.001903023 6 1 -0.000329029 0.000138579 -0.000497648 7 1 0.000733623 -0.000194938 0.003392996 8 8 0.000174487 0.000000750 0.001027537 9 8 0.000278122 -0.000257808 0.000240484 10 6 -0.002532086 -0.001758190 -0.001017554 11 6 0.000984907 0.002624496 -0.000131461 12 6 -0.000583771 0.001906092 -0.000083221 13 6 -0.000929948 -0.002716160 -0.000351292 14 6 -0.000815017 0.000098688 -0.000008479 15 6 0.000079399 0.002349919 -0.002284123 16 1 -0.002289298 -0.000500024 -0.001942369 17 1 0.000190158 -0.000060159 -0.000281592 18 1 0.001822289 -0.001750499 0.001356427 19 1 0.001657623 0.002229147 -0.001168594 20 1 -0.000319931 -0.000318036 -0.000018159 21 1 0.000704694 0.000125408 0.000810132 22 1 0.000347649 0.000860996 0.000579146 23 1 -0.001362179 0.000348803 -0.001529838 ------------------------------------------------------------------- Cartesian Forces: Max 0.003491628 RMS 0.001356348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027658435 RMS 0.002885632 Search for a saddle point. Step number 119 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 112 113 114 118 119 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00197 0.00245 0.00374 0.01021 0.01357 Eigenvalues --- 0.01610 0.01963 0.02195 0.02770 0.03043 Eigenvalues --- 0.03696 0.03804 0.04043 0.04661 0.04718 Eigenvalues --- 0.05031 0.05635 0.06368 0.06725 0.07551 Eigenvalues --- 0.07943 0.08558 0.08891 0.10182 0.11102 Eigenvalues --- 0.12097 0.12394 0.13727 0.14108 0.15193 Eigenvalues --- 0.16751 0.17761 0.20649 0.22796 0.23630 Eigenvalues --- 0.25121 0.29309 0.31482 0.31799 0.32287 Eigenvalues --- 0.32803 0.33063 0.35762 0.36108 0.36341 Eigenvalues --- 0.36394 0.37238 0.38087 0.39450 0.41175 Eigenvalues --- 0.41587 0.43731 0.45962 0.49304 0.55760 Eigenvalues --- 0.65060 0.74645 0.77851 0.84196 1.18504 Eigenvalues --- 1.20113 1.94953 8.66096 Eigenvectors required to have negative eigenvalues: R10 D29 D28 A14 D49 1 -0.78082 -0.17201 -0.15789 0.14475 -0.13390 D58 A15 D52 D46 D48 1 0.12931 -0.12692 -0.12656 -0.12522 -0.12395 RFO step: Lambda0=2.312883772D-03 Lambda=-4.30994873D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.122 Iteration 1 RMS(Cart)= 0.04230537 RMS(Int)= 0.00843650 Iteration 2 RMS(Cart)= 0.01755523 RMS(Int)= 0.00005829 Iteration 3 RMS(Cart)= 0.00007422 RMS(Int)= 0.00005455 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83222 -0.00098 0.00000 0.00068 0.00069 2.83291 R2 2.66470 -0.00024 0.00000 -0.00046 -0.00046 2.66425 R3 2.29877 0.00022 0.00000 0.00000 0.00000 2.29877 R4 2.54949 0.00081 0.00000 -0.00015 -0.00015 2.54934 R5 2.05945 0.00014 0.00000 0.00010 0.00010 2.05954 R6 2.83198 -0.00071 0.00000 0.00042 0.00042 2.83240 R7 2.05956 0.00191 0.00000 -0.00082 -0.00082 2.05874 R8 2.66152 0.00037 0.00000 0.00003 0.00003 2.66155 R9 2.30052 0.00043 0.00000 -0.00008 -0.00008 2.30043 R10 6.43466 0.00621 0.00000 0.29350 0.29350 6.72816 R11 2.74279 0.00249 0.00000 -0.00039 -0.00041 2.74237 R12 2.54113 0.00169 0.00000 -0.00015 -0.00018 2.54095 R13 2.07549 0.00135 0.00000 0.00000 0.00000 2.07549 R14 2.54301 -0.00032 0.00000 0.00053 0.00055 2.54356 R15 2.07497 0.00026 0.00000 -0.00036 -0.00036 2.07460 R16 2.81487 -0.00241 0.00000 0.00143 0.00147 2.81634 R17 2.07534 -0.00022 0.00000 -0.00033 -0.00033 2.07501 R18 2.87574 0.00035 0.00000 0.00022 0.00023 2.87596 R19 2.13858 -0.00103 0.00000 -0.00035 -0.00035 2.13823 R20 2.11177 -0.00006 0.00000 -0.00037 -0.00037 2.11140 R21 2.81459 0.00083 0.00000 0.00066 0.00065 2.81524 R22 2.12069 -0.00015 0.00000 -0.00073 -0.00073 2.11996 R23 2.12339 0.00001 0.00000 0.00000 0.00000 2.12339 R24 2.07609 -0.00001 0.00000 -0.00022 -0.00022 2.07587 A1 1.89037 -0.00033 0.00000 0.00015 0.00015 1.89052 A2 2.35094 0.00017 0.00000 -0.00084 -0.00085 2.35009 A3 2.04181 0.00017 0.00000 0.00071 0.00071 2.04252 A4 1.88300 0.00065 0.00000 -0.00019 -0.00019 1.88280 A5 2.12203 -0.00022 0.00000 -0.00027 -0.00028 2.12175 A6 2.27815 -0.00043 0.00000 0.00043 0.00042 2.27857 A7 1.88500 -0.00062 0.00000 0.00007 0.00007 1.88507 A8 2.26289 0.00122 0.00000 0.00128 0.00128 2.26417 A9 2.13195 -0.00025 0.00000 -0.00097 -0.00098 2.13098 A10 1.89008 0.00013 0.00000 0.00002 0.00001 1.89009 A11 2.35240 -0.00025 0.00000 -0.00023 -0.00023 2.35218 A12 2.04068 0.00010 0.00000 0.00019 0.00019 2.04087 A13 1.87586 0.00018 0.00000 0.00011 0.00010 1.87597 A14 1.16272 0.02766 0.00000 -0.04790 -0.04790 1.11482 A15 2.53576 -0.00024 0.00000 0.03179 0.03164 2.56740 A16 1.10575 0.00370 0.00000 -0.01322 -0.01287 1.09288 A17 1.21539 -0.00118 0.00000 -0.01035 -0.01015 1.20523 A18 2.10531 -0.00301 0.00000 0.00045 0.00054 2.10585 A19 2.05171 0.00113 0.00000 -0.00034 -0.00028 2.05143 A20 2.12616 0.00188 0.00000 -0.00009 -0.00026 2.12589 A21 2.08222 0.00192 0.00000 -0.00140 -0.00150 2.08072 A22 2.05434 -0.00067 0.00000 0.00118 0.00122 2.05556 A23 2.14584 -0.00126 0.00000 0.00044 0.00048 2.14632 A24 2.08980 0.00017 0.00000 -0.00110 -0.00114 2.08866 A25 2.14212 -0.00012 0.00000 0.00125 0.00127 2.14338 A26 2.05124 -0.00005 0.00000 -0.00012 -0.00011 2.05113 A27 1.94028 0.00011 0.00000 -0.00305 -0.00308 1.93719 A28 1.87317 -0.00015 0.00000 0.00125 0.00126 1.87443 A29 1.95747 -0.00044 0.00000 0.00057 0.00058 1.95805 A30 1.87669 0.00092 0.00000 -0.00118 -0.00118 1.87551 A31 1.93473 -0.00009 0.00000 0.00092 0.00093 1.93566 A32 1.87746 -0.00029 0.00000 0.00159 0.00159 1.87905 A33 1.93445 0.00063 0.00000 -0.00512 -0.00520 1.92925 A34 1.90063 0.00022 0.00000 0.00288 0.00293 1.90356 A35 1.92623 -0.00050 0.00000 -0.00114 -0.00115 1.92508 A36 1.92485 -0.00009 0.00000 0.00235 0.00237 1.92722 A37 1.89156 -0.00010 0.00000 0.00038 0.00039 1.89195 A38 1.88558 -0.00018 0.00000 0.00079 0.00078 1.88636 A39 2.10477 0.00065 0.00000 -0.00283 -0.00296 2.10181 A40 2.13309 0.00022 0.00000 0.00121 0.00127 2.13436 A41 2.04466 -0.00088 0.00000 0.00186 0.00192 2.04657 D1 -0.00930 0.00082 0.00000 -0.00009 -0.00008 -0.00938 D2 3.13653 0.00132 0.00000 0.00612 0.00612 -3.14054 D3 -3.13810 -0.00043 0.00000 -0.00130 -0.00130 -3.13940 D4 0.00772 0.00006 0.00000 0.00490 0.00490 0.01262 D5 0.02421 -0.00067 0.00000 -0.00298 -0.00298 0.02123 D6 -3.12759 0.00034 0.00000 -0.00202 -0.00202 -3.12961 D7 -0.00871 -0.00062 0.00000 0.00294 0.00294 -0.00577 D8 3.04495 0.00387 0.00000 0.00786 0.00786 3.05281 D9 3.12814 -0.00117 0.00000 -0.00402 -0.00402 3.12412 D10 -0.10138 0.00332 0.00000 0.00090 0.00090 -0.10048 D11 0.02402 0.00022 0.00000 -0.00488 -0.00488 0.01914 D12 -3.11023 0.00231 0.00000 -0.00170 -0.00171 -3.11193 D13 -3.03762 -0.00396 0.00000 -0.00948 -0.00948 -3.04710 D14 0.11131 -0.00187 0.00000 -0.00631 -0.00631 0.10501 D15 -1.51127 0.00165 0.00000 -0.03644 -0.03644 -1.54771 D16 1.53151 0.00670 0.00000 -0.03085 -0.03085 1.50066 D17 -0.02938 0.00028 0.00000 0.00472 0.00472 -0.02465 D18 3.10637 -0.00138 0.00000 0.00220 0.00220 3.10857 D19 -0.21691 -0.00179 0.00000 -0.02009 -0.02016 -0.23707 D20 -2.06795 -0.00154 0.00000 0.00046 0.00066 -2.06728 D21 1.69092 -0.00148 0.00000 -0.03161 -0.03174 1.65918 D22 -1.22466 -0.00224 0.00000 0.01629 0.01632 -1.20834 D23 1.95830 -0.00185 0.00000 0.01041 0.01044 1.96874 D24 0.28548 0.00015 0.00000 0.00883 0.00884 0.29432 D25 -2.81474 0.00054 0.00000 0.00295 0.00296 -2.81178 D26 -2.85945 -0.00157 0.00000 0.01650 0.01649 -2.84296 D27 0.32351 -0.00118 0.00000 0.01062 0.01061 0.33412 D28 2.38798 0.00144 0.00000 0.04223 0.04230 2.43028 D29 -0.79407 0.00102 0.00000 0.04984 0.04991 -0.74416 D30 -0.06439 0.00032 0.00000 0.00951 0.00949 -0.05490 D31 3.03674 -0.00010 0.00000 0.01712 0.01710 3.05384 D32 3.08068 0.00212 0.00000 0.00151 0.00150 3.08219 D33 -0.10137 0.00170 0.00000 0.00912 0.00912 -0.09225 D34 0.10822 -0.00085 0.00000 -0.01181 -0.01180 0.09643 D35 -3.04204 -0.00064 0.00000 -0.00796 -0.00795 -3.05000 D36 -3.07701 -0.00124 0.00000 -0.00559 -0.00558 -3.08260 D37 0.05590 -0.00104 0.00000 -0.00175 -0.00174 0.05416 D38 -0.66027 0.00088 0.00000 -0.00210 -0.00209 -0.66235 D39 1.38750 0.00196 0.00000 -0.00446 -0.00446 1.38304 D40 -2.83735 0.00125 0.00000 -0.00141 -0.00140 -2.83875 D41 2.48955 0.00068 0.00000 -0.00575 -0.00574 2.48382 D42 -1.74587 0.00176 0.00000 -0.00811 -0.00811 -1.75398 D43 0.31247 0.00105 0.00000 -0.00506 -0.00505 0.30742 D44 0.81584 -0.00037 0.00000 0.01827 0.01827 0.83411 D45 2.93628 0.00006 0.00000 0.01983 0.01983 2.95611 D46 -1.27984 -0.00032 0.00000 0.02187 0.02188 -1.25797 D47 -1.22978 -0.00079 0.00000 0.01916 0.01916 -1.21062 D48 0.89066 -0.00036 0.00000 0.02072 0.02072 0.91138 D49 2.95772 -0.00074 0.00000 0.02276 0.02277 2.98049 D50 3.00568 -0.00093 0.00000 0.01744 0.01743 3.02311 D51 -1.15707 -0.00051 0.00000 0.01900 0.01899 -1.13808 D52 0.90999 -0.00089 0.00000 0.02103 0.02104 0.93103 D53 -0.49136 0.00026 0.00000 -0.02225 -0.02222 -0.51358 D54 2.68870 0.00063 0.00000 -0.02948 -0.02945 2.65925 D55 -2.59750 -0.00037 0.00000 -0.02407 -0.02405 -2.62155 D56 0.58256 0.00000 0.00000 -0.03130 -0.03128 0.55128 D57 1.62489 -0.00004 0.00000 -0.02659 -0.02659 1.59830 D58 -1.47824 0.00034 0.00000 -0.03382 -0.03382 -1.51206 Item Value Threshold Converged? Maximum Force 0.027658 0.000450 NO RMS Force 0.002886 0.000300 NO Maximum Displacement 0.215306 0.001800 NO RMS Displacement 0.052092 0.001200 NO Predicted change in Energy=-1.292971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316552 -0.824111 6.216387 2 6 0 -1.088581 -1.138581 6.633570 3 6 0 -1.578163 -0.062672 7.283704 4 6 0 -0.506531 0.984659 7.318880 5 8 0 0.621910 0.485546 6.639773 6 1 0 -1.546719 -2.102767 6.413890 7 1 0 -2.580329 0.121384 7.669275 8 8 0 -0.415401 2.102433 7.792362 9 8 0 1.185579 -1.427822 5.616307 10 6 0 -1.994282 1.098744 4.296193 11 6 0 -1.017525 1.353582 3.253604 12 6 0 -0.205780 2.421894 3.360729 13 6 0 -0.236653 3.250709 4.598967 14 6 0 -1.657518 3.391001 5.125869 15 6 0 -2.332121 2.063456 5.169797 16 1 0 -2.437063 0.094732 4.342768 17 1 0 -1.001624 0.675201 2.390595 18 1 0 0.495277 2.718142 2.569232 19 1 0 0.365108 2.704863 5.386519 20 1 0 -1.625143 3.847702 6.150021 21 1 0 -3.125137 1.926545 5.917523 22 1 0 -2.254985 4.070606 4.459715 23 1 0 0.233218 4.253048 4.447625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499110 0.000000 3 C 2.304105 1.349054 0.000000 4 C 2.272577 2.305771 1.498844 0.000000 5 O 1.409859 2.358730 2.357013 1.408432 0.000000 6 H 2.268423 1.089864 2.218006 3.381300 3.384278 7 H 3.375909 2.210318 1.089439 2.273468 3.383315 8 O 3.403544 3.507156 2.509667 1.217337 2.240268 9 O 1.216458 2.508044 3.504585 3.403242 2.241915 10 C 3.567137 3.359947 3.232222 3.370913 3.565506 11 C 3.911546 4.200011 4.308340 4.113841 3.861007 12 C 4.354786 4.916076 4.842131 4.221736 3.897004 13 C 4.418851 4.912357 4.470565 3.550457 3.542336 14 C 4.780518 4.807699 4.073132 3.453195 3.991161 15 C 4.055720 3.733907 3.091516 3.019129 3.657448 16 H 3.455013 2.930399 3.067831 3.657344 3.845294 17 H 4.315346 4.615214 4.981904 4.962749 4.552730 18 H 5.087361 5.822522 5.853061 5.154390 4.644332 19 H 3.625562 4.294230 3.877481 2.729996 2.561632 20 H 5.059686 5.038327 4.071666 3.288547 4.073475 21 H 4.415954 3.749037 2.866454 3.115774 4.079030 22 H 5.801462 5.763833 5.051434 4.555764 5.087419 23 H 5.377082 5.966169 5.472649 4.412903 4.376148 6 7 8 9 10 6 H 0.000000 7 H 2.755211 0.000000 8 O 4.567687 2.937110 0.000000 9 O 2.925259 4.560348 4.445340 0.000000 10 C 3.864534 3.560388 3.965281 4.270568 0.000000 11 C 4.713151 4.843431 4.639360 4.262891 1.451202 12 C 5.620717 5.430874 4.448074 4.673738 2.413412 13 C 5.802578 4.971145 3.398273 4.994634 2.794974 14 C 5.643825 4.243924 3.211456 5.616474 2.460937 15 C 4.418374 3.175003 3.248566 4.976204 1.344614 16 H 3.148215 3.329698 4.474112 4.130811 1.098301 17 H 4.919465 5.537462 5.617805 4.428519 2.189991 18 H 6.495560 6.497148 5.337557 5.191358 3.435512 19 H 5.274834 4.534417 2.600038 4.219604 3.055347 20 H 5.956833 4.135935 2.684534 6.001347 3.336122 21 H 4.355816 2.573724 3.299792 5.470354 2.143082 22 H 6.513906 5.099361 4.285360 6.588467 2.987753 23 H 6.886999 5.946909 4.029035 5.877508 3.864495 11 12 13 14 15 11 C 0.000000 12 C 1.345993 0.000000 13 C 2.453335 1.490342 0.000000 14 C 2.840078 2.482424 1.521895 0.000000 15 C 2.429790 2.814698 2.475156 1.489763 0.000000 16 H 2.187708 3.370268 3.855857 3.476540 2.137958 17 H 1.097833 2.150689 3.477834 3.909922 3.379561 18 H 2.149176 1.098049 2.222425 3.409348 3.896887 19 H 2.878708 2.123631 1.131504 2.151683 2.780902 20 H 3.870281 3.439138 2.165658 1.121834 2.155039 21 H 3.444820 3.912187 3.440253 2.219291 1.098506 22 H 3.219974 2.850484 2.182953 1.123651 2.130450 23 H 3.375937 2.174209 1.117304 2.185869 3.449175 16 17 18 19 20 16 H 0.000000 17 H 2.491667 0.000000 18 H 4.315822 2.538943 0.000000 19 H 3.969176 3.868209 2.820323 0.000000 20 H 4.243839 4.958510 4.312092 2.418701 0.000000 21 H 2.511740 4.302835 4.994504 3.615184 2.448445 22 H 3.981759 4.169046 3.600975 3.096628 1.817560 23 H 4.942974 4.307807 2.439871 1.815433 2.552639 21 22 23 21 H 0.000000 22 H 2.734844 0.000000 23 H 4.341862 2.494912 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.081541 -0.782269 0.264303 2 6 0 -2.220185 -0.158306 -1.091713 3 6 0 -1.625466 1.051979 -1.053434 4 6 0 -1.087137 1.260150 0.329823 5 8 0 -1.369842 0.109991 1.091986 6 1 0 -2.739135 -0.667434 -1.903675 7 1 0 -1.454012 1.769225 -1.855331 8 8 0 -0.501839 2.165824 0.894703 9 8 0 -2.427505 -1.838473 0.758786 10 6 0 1.088156 -0.675515 -1.368515 11 6 0 1.641204 -1.703182 -0.505945 12 6 0 2.218961 -1.344948 0.655762 13 6 0 2.172353 0.078500 1.094788 14 6 0 2.332000 1.020050 -0.090185 15 6 0 1.431149 0.614318 -1.205194 16 1 0 0.382675 -0.992596 -2.148272 17 1 0 1.596030 -2.743019 -0.855138 18 1 0 2.729420 -2.061952 1.312304 19 1 0 1.147931 0.262234 1.538752 20 1 0 2.099658 2.066835 0.239619 21 1 0 1.093240 1.402803 -1.891359 22 1 0 3.391250 0.999383 -0.464555 23 1 0 2.929475 0.301127 1.885719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1771352 0.6817551 0.5900154 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 453.2675185215 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 -0.007693 -0.012702 -0.014015 Ang= -2.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.863678498307E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9982 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 -0.000890775 -0.000268279 -0.000082979 2 6 0.003245591 -0.000431527 0.002177917 3 6 -0.000505986 0.000489777 -0.003658245 4 6 -0.000247828 -0.001182647 0.001361483 5 8 0.000803316 -0.001257052 0.001799524 6 1 -0.000418303 0.000195338 -0.000607650 7 1 0.000530797 -0.000117064 0.003266640 8 8 0.000192843 0.000010087 0.000861642 9 8 0.000279717 -0.000225972 0.000276220 10 6 -0.002659328 -0.002373400 -0.000610404 11 6 0.001548058 0.003028192 -0.000102091 12 6 -0.000986307 0.002068064 0.000127905 13 6 -0.000803955 -0.003012716 -0.000342166 14 6 -0.000750101 0.000005449 -0.000090488 15 6 0.000160640 0.002379615 -0.002100739 16 1 -0.002372151 -0.000542590 -0.001975229 17 1 0.000203459 -0.000131063 -0.000301258 18 1 0.001848659 -0.001792310 0.001251810 19 1 0.001613891 0.002095895 -0.000986287 20 1 -0.000223366 -0.000428677 0.000031460 21 1 0.000528849 0.000225151 0.000566082 22 1 0.000265699 0.000918803 0.000677953 23 1 -0.001363416 0.000346927 -0.001541101 ------------------------------------------------------------------- Cartesian Forces: Max 0.003658245 RMS 0.001397266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025487440 RMS 0.002658539 Search for a saddle point. Step number 120 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 113 114 115 117 118 119 120 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00171 0.00232 0.00375 0.00911 0.01347 Eigenvalues --- 0.01602 0.01953 0.02198 0.02782 0.02973 Eigenvalues --- 0.03693 0.03786 0.04039 0.04655 0.04700 Eigenvalues --- 0.05159 0.05629 0.06295 0.06761 0.07519 Eigenvalues --- 0.07943 0.08557 0.08874 0.10169 0.11091 Eigenvalues --- 0.12096 0.12388 0.13320 0.13906 0.15159 Eigenvalues --- 0.16243 0.17758 0.20602 0.22277 0.23467 Eigenvalues --- 0.25073 0.29307 0.31482 0.31776 0.32265 Eigenvalues --- 0.32800 0.33063 0.35754 0.36100 0.36323 Eigenvalues --- 0.36390 0.37231 0.38041 0.39397 0.41165 Eigenvalues --- 0.41568 0.43724 0.45954 0.49281 0.55683 Eigenvalues --- 0.64819 0.74618 0.77837 0.84169 1.18503 Eigenvalues --- 1.20112 1.94343 8.65160 Eigenvectors required to have negative eigenvalues: R10 D19 D15 D21 D16 1 -0.86959 -0.23006 0.17682 -0.17222 0.16364 D20 D23 D22 D54 D56 1 -0.12311 0.12061 0.09800 0.07078 0.06914 RFO step: Lambda0=3.379961257D-03 Lambda=-5.70444797D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.236 Iteration 1 RMS(Cart)= 0.06454635 RMS(Int)= 0.00862984 Iteration 2 RMS(Cart)= 0.01637592 RMS(Int)= 0.00008434 Iteration 3 RMS(Cart)= 0.00004807 RMS(Int)= 0.00008241 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83291 -0.00104 0.00000 -0.00103 -0.00103 2.83187 R2 2.66425 -0.00027 0.00000 0.00053 0.00053 2.66477 R3 2.29877 0.00018 0.00000 0.00006 0.00006 2.29883 R4 2.54934 0.00062 0.00000 0.00034 0.00035 2.54969 R5 2.05954 0.00013 0.00000 -0.00013 -0.00013 2.05941 R6 2.83240 -0.00072 0.00000 -0.00041 -0.00041 2.83199 R7 2.05874 0.00196 0.00000 0.00076 0.00076 2.05950 R8 2.66155 0.00037 0.00000 -0.00043 -0.00043 2.66112 R9 2.30043 0.00036 0.00000 0.00003 0.00003 2.30046 R10 6.72816 0.00538 0.00000 -0.29027 -0.29027 6.43789 R11 2.74237 0.00267 0.00000 0.00046 0.00054 2.74291 R12 2.54095 0.00159 0.00000 0.00010 0.00014 2.54110 R13 2.07549 0.00137 0.00000 0.00036 0.00036 2.07585 R14 2.54356 -0.00058 0.00000 -0.00082 -0.00077 2.54278 R15 2.07460 0.00032 0.00000 0.00046 0.00046 2.07507 R16 2.81634 -0.00253 0.00000 -0.00207 -0.00210 2.81424 R17 2.07501 -0.00021 0.00000 0.00023 0.00023 2.07524 R18 2.87596 0.00029 0.00000 0.00012 0.00003 2.87600 R19 2.13823 -0.00084 0.00000 -0.00086 -0.00086 2.13737 R20 2.11140 -0.00005 0.00000 0.00065 0.00065 2.11205 R21 2.81524 0.00058 0.00000 -0.00095 -0.00098 2.81426 R22 2.11996 -0.00015 0.00000 0.00059 0.00059 2.12055 R23 2.12339 0.00001 0.00000 0.00031 0.00031 2.12370 R24 2.07587 -0.00002 0.00000 0.00050 0.00050 2.07637 A1 1.89052 -0.00032 0.00000 -0.00019 -0.00018 1.89033 A2 2.35009 0.00019 0.00000 0.00090 0.00090 2.35099 A3 2.04252 0.00014 0.00000 -0.00073 -0.00073 2.04179 A4 1.88280 0.00068 0.00000 0.00028 0.00027 1.88308 A5 2.12175 -0.00022 0.00000 0.00095 0.00094 2.12269 A6 2.27857 -0.00047 0.00000 -0.00114 -0.00116 2.27742 A7 1.88507 -0.00061 0.00000 -0.00020 -0.00019 1.88487 A8 2.26417 0.00108 0.00000 -0.00093 -0.00094 2.26323 A9 2.13098 -0.00017 0.00000 0.00096 0.00095 2.13193 A10 1.89009 0.00012 0.00000 0.00008 0.00007 1.89017 A11 2.35218 -0.00020 0.00000 -0.00050 -0.00051 2.35166 A12 2.04087 0.00006 0.00000 0.00049 0.00048 2.04135 A13 1.87597 0.00013 0.00000 0.00003 0.00003 1.87600 A14 1.11482 0.02549 0.00000 0.04976 0.04976 1.16458 A15 2.56740 -0.00077 0.00000 -0.01232 -0.01267 2.55473 A16 1.09288 0.00338 0.00000 -0.02679 -0.02721 1.06567 A17 1.20523 -0.00070 0.00000 0.03906 0.03927 1.24450 A18 2.10585 -0.00291 0.00000 -0.00269 -0.00293 2.10292 A19 2.05143 0.00102 0.00000 0.00026 0.00051 2.05194 A20 2.12589 0.00190 0.00000 0.00246 0.00243 2.12832 A21 2.08072 0.00174 0.00000 0.00434 0.00436 2.08508 A22 2.05556 -0.00062 0.00000 -0.00183 -0.00185 2.05371 A23 2.14632 -0.00113 0.00000 -0.00269 -0.00270 2.14362 A24 2.08866 0.00019 0.00000 0.00306 0.00299 2.09165 A25 2.14338 -0.00020 0.00000 -0.00129 -0.00126 2.14213 A26 2.05113 0.00002 0.00000 -0.00177 -0.00173 2.04940 A27 1.93719 0.00022 0.00000 0.00687 0.00662 1.94381 A28 1.87443 -0.00016 0.00000 -0.00310 -0.00304 1.87139 A29 1.95805 -0.00049 0.00000 -0.00191 -0.00184 1.95621 A30 1.87551 0.00086 0.00000 0.00305 0.00310 1.87861 A31 1.93566 -0.00015 0.00000 -0.00234 -0.00225 1.93341 A32 1.87905 -0.00023 0.00000 -0.00269 -0.00273 1.87632 A33 1.92925 0.00050 0.00000 0.00921 0.00900 1.93825 A34 1.90356 0.00018 0.00000 -0.00313 -0.00303 1.90053 A35 1.92508 -0.00037 0.00000 -0.00028 -0.00027 1.92481 A36 1.92722 -0.00011 0.00000 -0.00228 -0.00223 1.92499 A37 1.89195 -0.00004 0.00000 -0.00200 -0.00194 1.89001 A38 1.88636 -0.00019 0.00000 -0.00176 -0.00179 1.88457 A39 2.10181 0.00068 0.00000 0.00642 0.00635 2.10816 A40 2.13436 0.00018 0.00000 -0.00237 -0.00234 2.13201 A41 2.04657 -0.00086 0.00000 -0.00426 -0.00424 2.04234 D1 -0.00938 0.00078 0.00000 0.00095 0.00095 -0.00843 D2 -3.14054 0.00118 0.00000 -0.00765 -0.00765 3.13499 D3 -3.13940 -0.00042 0.00000 0.00251 0.00251 -3.13689 D4 0.01262 -0.00002 0.00000 -0.00609 -0.00610 0.00653 D5 0.02123 -0.00065 0.00000 -0.00070 -0.00070 0.02053 D6 -3.12961 0.00031 0.00000 -0.00192 -0.00193 -3.13153 D7 -0.00577 -0.00057 0.00000 -0.00079 -0.00079 -0.00656 D8 3.05281 0.00366 0.00000 -0.00314 -0.00314 3.04967 D9 3.12412 -0.00102 0.00000 0.00888 0.00887 3.13299 D10 -0.10048 0.00322 0.00000 0.00652 0.00652 -0.09396 D11 0.01914 0.00018 0.00000 0.00038 0.00038 0.01952 D12 -3.11193 0.00212 0.00000 -0.00889 -0.00889 -3.12082 D13 -3.04710 -0.00374 0.00000 0.00262 0.00262 -3.04448 D14 0.10501 -0.00180 0.00000 -0.00665 -0.00665 0.09836 D15 -1.54771 0.00153 0.00000 0.07252 0.07252 -1.47520 D16 1.50066 0.00628 0.00000 0.06981 0.06981 1.57047 D17 -0.02465 0.00030 0.00000 0.00022 0.00023 -0.02443 D18 3.10857 -0.00124 0.00000 0.00760 0.00760 3.11617 D19 -0.23707 -0.00161 0.00000 -0.08944 -0.08918 -0.32626 D20 -2.06728 -0.00127 0.00000 -0.04686 -0.04693 -2.11422 D21 1.65918 -0.00088 0.00000 -0.03172 -0.03191 1.62727 D22 -1.20834 -0.00165 0.00000 0.04938 0.04933 -1.15901 D23 1.96874 -0.00137 0.00000 0.05499 0.05493 2.02367 D24 0.29432 0.00002 0.00000 -0.01173 -0.01166 0.28266 D25 -2.81178 0.00030 0.00000 -0.00612 -0.00606 -2.81785 D26 -2.84296 -0.00142 0.00000 -0.01928 -0.01929 -2.86224 D27 0.33412 -0.00114 0.00000 -0.01367 -0.01369 0.32044 D28 2.43028 0.00074 0.00000 -0.03330 -0.03316 2.39711 D29 -0.74416 0.00042 0.00000 -0.04100 -0.04086 -0.78502 D30 -0.05490 0.00039 0.00000 -0.01114 -0.01122 -0.06613 D31 3.05384 0.00007 0.00000 -0.01885 -0.01892 3.03492 D32 3.08219 0.00189 0.00000 -0.00327 -0.00327 3.07892 D33 -0.09225 0.00157 0.00000 -0.01097 -0.01096 -0.10321 D34 0.09643 -0.00069 0.00000 0.00791 0.00788 0.10430 D35 -3.05000 -0.00068 0.00000 0.00814 0.00813 -3.04186 D36 -3.08260 -0.00098 0.00000 0.00202 0.00201 -3.08059 D37 0.05416 -0.00096 0.00000 0.00225 0.00226 0.05642 D38 -0.66235 0.00070 0.00000 0.01588 0.01591 -0.64645 D39 1.38304 0.00177 0.00000 0.02149 0.02147 1.40451 D40 -2.83875 0.00110 0.00000 0.01515 0.01520 -2.82355 D41 2.48382 0.00069 0.00000 0.01566 0.01567 2.49948 D42 -1.75398 0.00175 0.00000 0.02127 0.02123 -1.73275 D43 0.30742 0.00108 0.00000 0.01493 0.01496 0.32238 D44 0.83411 -0.00029 0.00000 -0.03545 -0.03545 0.79866 D45 2.95611 0.00002 0.00000 -0.03448 -0.03448 2.92163 D46 -1.25797 -0.00032 0.00000 -0.03869 -0.03866 -1.29663 D47 -1.21062 -0.00073 0.00000 -0.03731 -0.03730 -1.24792 D48 0.91138 -0.00042 0.00000 -0.03633 -0.03633 0.87505 D49 2.98049 -0.00076 0.00000 -0.04055 -0.04051 2.93997 D50 3.02311 -0.00088 0.00000 -0.03459 -0.03461 2.98850 D51 -1.13808 -0.00057 0.00000 -0.03361 -0.03364 -1.17172 D52 0.93103 -0.00091 0.00000 -0.03783 -0.03782 0.89321 D53 -0.51358 0.00025 0.00000 0.03392 0.03399 -0.47959 D54 2.65925 0.00054 0.00000 0.04123 0.04128 2.70053 D55 -2.62155 -0.00024 0.00000 0.03330 0.03335 -2.58819 D56 0.55128 0.00005 0.00000 0.04060 0.04064 0.59193 D57 1.59830 0.00008 0.00000 0.03795 0.03796 1.63626 D58 -1.51206 0.00037 0.00000 0.04525 0.04525 -1.46681 Item Value Threshold Converged? Maximum Force 0.025487 0.000450 NO RMS Force 0.002659 0.000300 NO Maximum Displacement 0.255774 0.001800 NO RMS Displacement 0.065794 0.001200 NO Predicted change in Energy=-3.827016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333967 -0.857175 6.236686 2 6 0 -1.107571 -1.083137 6.578154 3 6 0 -1.556779 0.012017 7.225681 4 6 0 -0.420862 0.983353 7.335600 5 8 0 0.704418 0.421195 6.702543 6 1 0 -1.620281 -2.006675 6.310096 7 1 0 -2.563813 0.256734 7.562944 8 8 0 -0.282093 2.087200 7.829781 9 8 0 1.189983 -1.506072 5.665711 10 6 0 -2.000175 1.072931 4.303754 11 6 0 -1.007527 1.331465 3.276806 12 6 0 -0.214484 2.413582 3.380242 13 6 0 -0.269048 3.257936 4.605761 14 6 0 -1.690273 3.371613 5.138131 15 6 0 -2.359738 2.041586 5.164343 16 1 0 -2.440105 0.067181 4.343855 17 1 0 -0.967860 0.644087 2.421403 18 1 0 0.489876 2.711147 2.592013 19 1 0 0.352778 2.740984 5.396561 20 1 0 -1.657647 3.811318 6.170024 21 1 0 -3.176211 1.907928 5.887391 22 1 0 -2.296295 4.058726 4.487305 23 1 0 0.173826 4.270372 4.438523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498563 0.000000 3 C 2.304023 1.349237 0.000000 4 C 2.272646 2.305575 1.498627 0.000000 5 O 1.410137 2.358345 2.356716 1.408204 0.000000 6 H 2.268442 1.089794 2.217532 3.380908 3.384198 7 H 3.375926 2.210363 1.089840 2.274181 3.383589 8 O 3.403942 3.506996 2.509212 1.217353 2.240411 9 O 1.216489 2.508023 3.504683 3.403027 2.241685 10 C 3.593015 3.258568 3.140032 3.419700 3.673387 11 C 3.917989 4.091357 4.199552 4.115722 3.936372 12 C 4.376976 4.821959 4.728284 4.211058 3.981416 13 C 4.467402 4.841319 4.365573 3.556515 3.659404 14 C 4.815290 4.717839 3.957597 3.484833 4.109367 15 C 4.099851 3.651120 3.002168 3.097330 3.792200 16 H 3.483205 2.844463 3.014669 3.723876 3.946740 17 H 4.301736 4.503487 4.881335 4.956172 4.601561 18 H 5.103025 5.730422 5.739772 5.129945 4.710240 19 H 3.694984 4.260596 3.799914 2.729040 2.685267 20 H 5.076002 4.942149 3.944525 3.299332 4.166037 21 H 4.482092 3.701742 2.829852 3.247167 4.234871 22 H 5.843346 5.676572 4.941806 4.592162 5.209913 23 H 5.436062 5.905934 5.375578 4.421674 4.497053 6 7 8 9 10 6 H 0.000000 7 H 2.753707 0.000000 8 O 4.567275 2.937355 0.000000 9 O 2.926332 4.560478 4.445426 0.000000 10 C 3.695092 3.406786 4.051347 4.322417 0.000000 11 C 4.551867 4.684875 4.671934 4.311326 1.451485 12 C 5.486254 5.259880 4.462006 4.749693 2.416384 13 C 5.696202 4.797718 3.430029 5.093922 2.803971 14 C 5.504942 4.042928 3.298131 5.689115 2.464988 15 C 4.271764 2.996770 3.379830 5.043587 1.344690 16 H 2.973061 3.227037 4.570467 4.171327 1.098490 17 H 4.751224 5.397458 5.639451 4.450281 2.189252 18 H 6.366690 6.329243 5.330990 5.265235 3.437173 19 H 5.221856 4.401275 2.598279 4.337146 3.084318 20 H 5.819799 3.923829 2.760349 6.052930 3.331524 21 H 4.233641 2.430834 3.490120 5.546908 2.142006 22 H 6.369352 4.897578 4.372193 6.671563 3.006051 23 H 6.791387 5.776328 4.058908 5.992151 3.868859 11 12 13 14 15 11 C 0.000000 12 C 1.345583 0.000000 13 C 2.454132 1.489230 0.000000 14 C 2.844798 2.487157 1.521913 0.000000 15 C 2.428073 2.814873 2.482439 1.489243 0.000000 16 H 2.188444 3.374542 3.868204 3.480287 2.139611 17 H 1.098079 2.148967 3.477350 3.916873 3.378468 18 H 2.148181 1.098168 2.220388 3.416428 3.896857 19 H 2.886267 2.120029 1.131050 2.153726 2.810841 20 H 3.865623 3.437916 2.163645 1.122144 2.153201 21 H 3.442478 3.913223 3.452057 2.216253 1.098769 22 H 3.250259 2.875069 2.182894 1.123815 2.128675 23 H 3.373776 2.172191 1.117646 2.184510 3.451557 16 17 18 19 20 16 H 0.000000 17 H 2.489206 0.000000 18 H 4.317904 2.535121 0.000000 19 H 4.007195 3.872032 2.808055 0.000000 20 H 4.238596 4.955736 4.315599 2.405342 0.000000 21 H 2.512510 4.299673 4.994484 3.659052 2.451287 22 H 3.996710 4.206239 3.629166 3.095283 1.816762 23 H 4.950598 4.303739 2.437349 1.813530 2.561859 21 22 23 21 H 0.000000 22 H 2.713010 0.000000 23 H 4.347771 2.479652 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123061 -0.738047 0.241940 2 6 0 -2.089896 -0.207960 -1.159345 3 6 0 -1.472341 0.991390 -1.134336 4 6 0 -1.091194 1.286390 0.284672 5 8 0 -1.488617 0.197773 1.084677 6 1 0 -2.518448 -0.765937 -1.991604 7 1 0 -1.190104 1.645975 -1.958721 8 8 0 -0.544466 2.215876 0.849556 9 8 0 -2.548106 -1.751472 0.763620 10 6 0 1.114337 -0.779452 -1.316038 11 6 0 1.614967 -1.747386 -0.357246 12 6 0 2.181537 -1.316003 0.784464 13 6 0 2.170142 0.136066 1.114879 14 6 0 2.356009 0.989881 -0.131184 15 6 0 1.488981 0.509918 -1.242823 16 1 0 0.428921 -1.142253 -2.094023 17 1 0 1.545947 -2.810660 -0.622691 18 1 0 2.659182 -1.994607 1.503716 19 1 0 1.151156 0.373806 1.544321 20 1 0 2.112797 2.056288 0.119480 21 1 0 1.206944 1.245248 -2.009007 22 1 0 3.425127 0.949575 -0.475165 23 1 0 2.931105 0.396369 1.890966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1712533 0.6739484 0.5881718 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 452.5197269303 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999514 0.026379 0.014967 0.007177 Ang= 3.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.867053687457E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9981 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 -0.000729542 -0.000201298 -0.000075888 2 6 0.002886658 -0.000733620 0.002153106 3 6 -0.000283762 0.000214903 -0.003250280 4 6 -0.000318129 -0.000841190 0.000972154 5 8 0.000530389 -0.001053725 0.001606366 6 1 -0.000242179 0.000081122 -0.000411811 7 1 0.000646344 -0.000290884 0.003340222 8 8 0.000212235 -0.000007593 0.000669804 9 8 0.000226465 -0.000236812 0.000294065 10 6 -0.001865652 -0.000961981 -0.001231261 11 6 0.001067848 0.002300697 -0.000291355 12 6 -0.001342614 0.002101357 -0.000014305 13 6 -0.000709092 -0.003099400 0.000213228 14 6 -0.000692232 -0.000152227 -0.000560741 15 6 0.000031518 0.002234446 -0.001825059 16 1 -0.002238611 -0.000358491 -0.001837630 17 1 0.000198165 -0.000192981 -0.000278350 18 1 0.001956712 -0.001784703 0.001256432 19 1 0.001396786 0.001930294 -0.000584467 20 1 -0.000313284 -0.000338976 -0.000005659 21 1 0.000645829 0.000150442 0.000770719 22 1 0.000328589 0.000891947 0.000584735 23 1 -0.001392441 0.000348674 -0.001494025 ------------------------------------------------------------------- Cartesian Forces: Max 0.003340222 RMS 0.001268949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023279082 RMS 0.002398037 Search for a saddle point. Step number 121 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 112 113 114 118 119 120 121 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00199 0.00360 0.00469 0.00987 0.01342 Eigenvalues --- 0.01602 0.01954 0.02199 0.02776 0.02986 Eigenvalues --- 0.03698 0.03781 0.04044 0.04656 0.04717 Eigenvalues --- 0.05131 0.05630 0.06278 0.06739 0.07518 Eigenvalues --- 0.07946 0.08568 0.08892 0.10178 0.11077 Eigenvalues --- 0.12095 0.12390 0.13268 0.13907 0.15150 Eigenvalues --- 0.16189 0.17758 0.20651 0.22311 0.23522 Eigenvalues --- 0.25074 0.29309 0.31482 0.31772 0.32263 Eigenvalues --- 0.32801 0.33057 0.35762 0.36101 0.36330 Eigenvalues --- 0.36388 0.37226 0.38047 0.39407 0.41175 Eigenvalues --- 0.41566 0.43730 0.45964 0.49283 0.55667 Eigenvalues --- 0.64746 0.74647 0.77836 0.84182 1.18501 Eigenvalues --- 1.20111 1.93915 8.65950 Eigenvectors required to have negative eigenvalues: R10 D29 A14 D28 D15 1 -0.86663 -0.16235 0.15313 -0.14043 0.11912 D58 A15 D16 D56 D54 1 0.11111 -0.10361 0.10308 0.10207 0.09603 RFO step: Lambda0=1.995987416D-03 Lambda=-4.46455707D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.021 Iteration 1 RMS(Cart)= 0.04575264 RMS(Int)= 0.00831009 Iteration 2 RMS(Cart)= 0.01723431 RMS(Int)= 0.00007190 Iteration 3 RMS(Cart)= 0.00005973 RMS(Int)= 0.00006924 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83187 -0.00085 0.00000 -0.00075 -0.00075 2.83112 R2 2.66477 -0.00023 0.00000 0.00041 0.00041 2.66518 R3 2.29883 0.00015 0.00000 0.00002 0.00002 2.29885 R4 2.54969 0.00073 0.00000 0.00019 0.00019 2.54988 R5 2.05941 0.00015 0.00000 -0.00009 -0.00009 2.05932 R6 2.83199 -0.00038 0.00000 -0.00044 -0.00044 2.83156 R7 2.05950 0.00213 0.00000 0.00081 0.00081 2.06031 R8 2.66112 0.00024 0.00000 -0.00014 -0.00014 2.66098 R9 2.30046 0.00029 0.00000 0.00009 0.00009 2.30056 R10 6.43789 0.00532 0.00000 -0.29122 -0.29122 6.14667 R11 2.74291 0.00199 0.00000 0.00026 0.00025 2.74316 R12 2.54110 0.00149 0.00000 0.00015 0.00014 2.54123 R13 2.07585 0.00116 0.00000 0.00014 0.00014 2.07599 R14 2.54278 -0.00057 0.00000 -0.00064 -0.00062 2.54217 R15 2.07507 0.00034 0.00000 0.00040 0.00040 2.07546 R16 2.81424 -0.00207 0.00000 -0.00189 -0.00186 2.81238 R17 2.07524 -0.00013 0.00000 0.00044 0.00044 2.07567 R18 2.87600 -0.00013 0.00000 -0.00064 -0.00066 2.87534 R19 2.13737 -0.00052 0.00000 0.00016 0.00016 2.13753 R20 2.11205 -0.00001 0.00000 0.00063 0.00063 2.11267 R21 2.81426 0.00015 0.00000 -0.00101 -0.00103 2.81323 R22 2.12055 -0.00015 0.00000 0.00100 0.00100 2.12155 R23 2.12370 0.00003 0.00000 0.00004 0.00004 2.12374 R24 2.07637 0.00001 0.00000 0.00031 0.00031 2.07668 A1 1.89033 -0.00024 0.00000 -0.00016 -0.00016 1.89017 A2 2.35099 0.00014 0.00000 0.00084 0.00084 2.35183 A3 2.04179 0.00011 0.00000 -0.00069 -0.00069 2.04110 A4 1.88308 0.00061 0.00000 0.00020 0.00020 1.88328 A5 2.12269 -0.00025 0.00000 0.00045 0.00044 2.12313 A6 2.27742 -0.00036 0.00000 -0.00064 -0.00065 2.27677 A7 1.88487 -0.00067 0.00000 -0.00010 -0.00010 1.88477 A8 2.26323 0.00142 0.00000 -0.00040 -0.00040 2.26283 A9 2.13193 -0.00046 0.00000 0.00013 0.00012 2.13205 A10 1.89017 0.00018 0.00000 -0.00001 -0.00001 1.89016 A11 2.35166 -0.00009 0.00000 0.00003 0.00003 2.35169 A12 2.04135 -0.00010 0.00000 -0.00002 -0.00002 2.04133 A13 1.87600 0.00012 0.00000 -0.00006 -0.00006 1.87594 A14 1.16458 0.02328 0.00000 0.05378 0.05378 1.21836 A15 2.55473 -0.00104 0.00000 -0.03814 -0.03826 2.51646 A16 1.06567 0.00299 0.00000 0.00916 0.00951 1.07518 A17 1.24450 -0.00054 0.00000 0.01783 0.01816 1.26266 A18 2.10292 -0.00235 0.00000 -0.00087 -0.00083 2.10209 A19 2.05194 0.00087 0.00000 0.00038 0.00056 2.05250 A20 2.12832 0.00148 0.00000 0.00047 0.00021 2.12853 A21 2.08508 0.00119 0.00000 0.00227 0.00217 2.08726 A22 2.05371 -0.00039 0.00000 -0.00124 -0.00120 2.05251 A23 2.14362 -0.00081 0.00000 -0.00123 -0.00119 2.14243 A24 2.09165 0.00024 0.00000 0.00229 0.00223 2.09389 A25 2.14213 -0.00025 0.00000 -0.00155 -0.00153 2.14060 A26 2.04940 0.00001 0.00000 -0.00076 -0.00073 2.04866 A27 1.94381 0.00027 0.00000 0.00466 0.00457 1.94838 A28 1.87139 0.00007 0.00000 -0.00114 -0.00112 1.87026 A29 1.95621 -0.00054 0.00000 -0.00177 -0.00175 1.95447 A30 1.87861 0.00061 0.00000 0.00165 0.00166 1.88026 A31 1.93341 -0.00023 0.00000 -0.00175 -0.00171 1.93171 A32 1.87632 -0.00014 0.00000 -0.00172 -0.00173 1.87459 A33 1.93825 0.00020 0.00000 0.00705 0.00691 1.94516 A34 1.90053 0.00013 0.00000 -0.00354 -0.00348 1.89705 A35 1.92481 -0.00018 0.00000 0.00099 0.00099 1.92581 A36 1.92499 -0.00007 0.00000 -0.00354 -0.00349 1.92150 A37 1.89001 0.00013 0.00000 -0.00001 0.00001 1.89003 A38 1.88457 -0.00024 0.00000 -0.00115 -0.00117 1.88340 A39 2.10816 0.00063 0.00000 0.00382 0.00367 2.11183 A40 2.13201 0.00021 0.00000 -0.00117 -0.00110 2.13091 A41 2.04234 -0.00084 0.00000 -0.00289 -0.00282 2.03951 D1 -0.00843 0.00064 0.00000 -0.00012 -0.00012 -0.00855 D2 3.13499 0.00111 0.00000 -0.00663 -0.00663 3.12835 D3 -3.13689 -0.00044 0.00000 0.00104 0.00104 -3.13585 D4 0.00653 0.00004 0.00000 -0.00547 -0.00547 0.00106 D5 0.02053 -0.00052 0.00000 0.00321 0.00321 0.02374 D6 -3.13153 0.00034 0.00000 0.00229 0.00229 -3.12924 D7 -0.00656 -0.00048 0.00000 -0.00284 -0.00284 -0.00940 D8 3.04967 0.00329 0.00000 -0.00783 -0.00783 3.04184 D9 3.13299 -0.00101 0.00000 0.00445 0.00445 3.13744 D10 -0.09396 0.00276 0.00000 -0.00054 -0.00054 -0.09450 D11 0.01952 0.00017 0.00000 0.00492 0.00492 0.02444 D12 -3.12082 0.00185 0.00000 0.00171 0.00171 -3.11911 D13 -3.04448 -0.00337 0.00000 0.00949 0.00949 -3.03500 D14 0.09836 -0.00169 0.00000 0.00627 0.00627 0.10463 D15 -1.47520 0.00021 0.00000 0.04063 0.04063 -1.43457 D16 1.57047 0.00446 0.00000 0.03501 0.03501 1.60548 D17 -0.02443 0.00023 0.00000 -0.00490 -0.00490 -0.02932 D18 3.11617 -0.00111 0.00000 -0.00233 -0.00233 3.11384 D19 -0.32626 -0.00116 0.00000 0.01550 0.01552 -0.31073 D20 -2.11422 -0.00137 0.00000 -0.00485 -0.00460 -2.11882 D21 1.62727 -0.00063 0.00000 0.03348 0.03320 1.66047 D22 -1.15901 -0.00156 0.00000 -0.01234 -0.01231 -1.17132 D23 2.02367 -0.00147 0.00000 -0.00684 -0.00681 2.01687 D24 0.28266 0.00017 0.00000 -0.01185 -0.01185 0.27081 D25 -2.81785 0.00027 0.00000 -0.00635 -0.00635 -2.82419 D26 -2.86224 -0.00114 0.00000 -0.01991 -0.01992 -2.88216 D27 0.32044 -0.00104 0.00000 -0.01441 -0.01442 0.30602 D28 2.39711 0.00033 0.00000 -0.05075 -0.05070 2.34642 D29 -0.78502 0.00005 0.00000 -0.05794 -0.05789 -0.84291 D30 -0.06613 0.00044 0.00000 -0.00856 -0.00857 -0.07469 D31 3.03492 0.00016 0.00000 -0.01575 -0.01575 3.01917 D32 3.07892 0.00181 0.00000 -0.00014 -0.00014 3.07878 D33 -0.10321 0.00153 0.00000 -0.00733 -0.00733 -0.11054 D34 0.10430 -0.00083 0.00000 0.01054 0.01055 0.11485 D35 -3.04186 -0.00092 0.00000 0.00589 0.00590 -3.03596 D36 -3.08059 -0.00091 0.00000 0.00475 0.00476 -3.07583 D37 0.05642 -0.00100 0.00000 0.00010 0.00011 0.05653 D38 -0.64645 0.00056 0.00000 0.00899 0.00901 -0.63744 D39 1.40451 0.00149 0.00000 0.01287 0.01287 1.41738 D40 -2.82355 0.00106 0.00000 0.00907 0.00909 -2.81446 D41 2.49948 0.00064 0.00000 0.01340 0.01342 2.51290 D42 -1.73275 0.00157 0.00000 0.01729 0.01728 -1.71546 D43 0.32238 0.00115 0.00000 0.01348 0.01350 0.33588 D44 0.79866 -0.00003 0.00000 -0.02652 -0.02653 0.77213 D45 2.92163 0.00010 0.00000 -0.02878 -0.02879 2.89284 D46 -1.29663 -0.00021 0.00000 -0.03174 -0.03173 -1.32836 D47 -1.24792 -0.00063 0.00000 -0.02875 -0.02874 -1.27667 D48 0.87505 -0.00050 0.00000 -0.03101 -0.03101 0.84404 D49 2.93997 -0.00081 0.00000 -0.03396 -0.03395 2.90603 D50 2.98850 -0.00070 0.00000 -0.02668 -0.02669 2.96181 D51 -1.17172 -0.00057 0.00000 -0.02894 -0.02896 -1.20067 D52 0.89321 -0.00088 0.00000 -0.03190 -0.03189 0.86132 D53 -0.47959 -0.00009 0.00000 0.02689 0.02692 -0.45267 D54 2.70053 0.00015 0.00000 0.03369 0.03372 2.73425 D55 -2.58819 -0.00035 0.00000 0.02906 0.02909 -2.55911 D56 0.59193 -0.00011 0.00000 0.03586 0.03588 0.62781 D57 1.63626 -0.00010 0.00000 0.03247 0.03248 1.66873 D58 -1.46681 0.00014 0.00000 0.03928 0.03927 -1.42753 Item Value Threshold Converged? Maximum Force 0.023279 0.000450 NO RMS Force 0.002398 0.000300 NO Maximum Displacement 0.221834 0.001800 NO RMS Displacement 0.053454 0.001200 NO Predicted change in Energy= 6.472940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377275 -0.847025 6.237168 2 6 0 -1.081161 -1.045130 6.516849 3 6 0 -1.534423 0.054466 7.154147 4 6 0 -0.383616 0.999206 7.322377 5 8 0 0.754195 0.420197 6.728264 6 1 0 -1.603015 -1.953016 6.215253 7 1 0 -2.550836 0.320316 7.445554 8 8 0 -0.242153 2.095032 7.833477 9 8 0 1.243150 -1.508464 5.696219 10 6 0 -2.046772 1.068443 4.320472 11 6 0 -1.025212 1.297042 3.314810 12 6 0 -0.219728 2.369550 3.417949 13 6 0 -0.279692 3.230530 4.630383 14 6 0 -1.702340 3.365182 5.152978 15 6 0 -2.404768 2.052666 5.163993 16 1 0 -2.514727 0.075095 4.353971 17 1 0 -0.977467 0.597165 2.469748 18 1 0 0.503371 2.644703 2.638270 19 1 0 0.334994 2.721440 5.431911 20 1 0 -1.665557 3.791681 6.190835 21 1 0 -3.249784 1.947655 5.858668 22 1 0 -2.289754 4.074189 4.508573 23 1 0 0.172106 4.237372 4.451436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498166 0.000000 3 C 2.303937 1.349336 0.000000 4 C 2.272708 2.305375 1.498396 0.000000 5 O 1.410353 2.358053 2.356461 1.408132 0.000000 6 H 2.268313 1.089747 2.217253 3.380573 3.384045 7 H 3.375902 2.210629 1.090270 2.274402 3.383446 8 O 3.404055 3.506859 2.509055 1.217402 2.240373 9 O 1.216498 2.508094 3.504742 3.402817 2.241412 10 C 3.635759 3.197447 3.052928 3.432538 3.750080 11 C 3.886409 3.967613 4.067408 4.069514 3.948014 12 C 4.318653 4.690979 4.587724 4.141166 3.963167 13 C 4.431683 4.741558 4.246306 3.498062 3.656227 14 C 4.821095 4.657989 3.872171 3.470326 4.145965 15 C 4.159288 3.630220 2.951443 3.139022 3.884707 16 H 3.572171 2.826314 2.966885 3.769223 4.054900 17 H 4.256109 4.368857 4.748507 4.905334 4.600536 18 H 5.015988 5.582919 5.590625 5.043339 4.662553 19 H 3.658438 4.167689 3.684232 2.656379 2.674318 20 H 5.068817 4.882883 3.861599 3.274397 4.184607 21 H 4.594459 3.754049 2.864418 3.355133 4.372776 22 H 5.858279 5.630390 4.871114 4.583271 5.248267 23 H 5.392776 5.808738 5.264370 4.363124 4.482589 6 7 8 9 10 6 H 0.000000 7 H 2.753188 0.000000 8 O 4.566977 2.937706 0.000000 9 O 2.927059 4.560585 4.445129 0.000000 10 C 3.593930 3.252678 4.080654 4.399627 0.000000 11 C 4.394236 4.510496 4.654924 4.322897 1.451619 12 C 5.331320 5.084784 4.424109 4.729643 2.417750 13 C 5.579618 4.642481 3.398613 5.090493 2.809490 14 C 5.424161 3.904749 3.306130 5.720441 2.467125 15 C 4.218227 2.868431 3.435818 5.125643 1.344761 16 H 2.899797 3.101503 4.620789 4.293125 1.098565 17 H 4.574226 5.225972 5.617283 4.446901 2.188765 18 H 6.194408 6.151499 5.277132 5.210290 3.437678 19 H 5.120551 4.260067 2.548137 4.334362 3.104916 20 H 5.745090 3.795842 2.757348 6.066033 3.325599 21 H 4.249027 2.378018 3.601032 5.670768 2.141565 22 H 6.301711 4.773425 4.377752 6.712520 3.021411 23 H 6.677051 5.632272 4.024852 5.975889 3.870747 11 12 13 14 15 11 C 0.000000 12 C 1.345257 0.000000 13 C 2.454568 1.488246 0.000000 14 C 2.848608 2.489929 1.521566 0.000000 15 C 2.427678 2.814869 2.487579 1.488699 0.000000 16 H 2.188988 3.377526 3.876668 3.481818 2.139863 17 H 1.098288 2.148163 3.477045 3.922637 3.378554 18 H 2.147199 1.098400 2.219211 3.421697 3.897058 19 H 2.891572 2.118392 1.131132 2.154748 2.832903 20 H 3.860671 3.435370 2.161139 1.122676 2.150584 21 H 3.441400 3.913610 3.460621 2.214038 1.098933 22 H 3.276687 2.894868 2.183334 1.123834 2.128229 23 H 3.372095 2.170342 1.117978 2.183215 3.452674 16 17 18 19 20 16 H 0.000000 17 H 2.487172 0.000000 18 H 4.319194 2.532527 0.000000 19 H 4.035592 3.874210 2.799763 0.000000 20 H 4.231805 4.952261 4.317468 2.392402 0.000000 21 H 2.512151 4.297910 4.994299 3.692087 2.453680 22 H 4.008399 4.238938 3.652809 3.093831 1.816435 23 H 4.955111 4.301129 2.435960 1.812710 2.569271 21 22 23 21 H 0.000000 22 H 2.695656 0.000000 23 H 4.351143 2.467924 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.148199 -0.687501 0.220933 2 6 0 -1.991865 -0.237180 -1.199375 3 6 0 -1.337393 0.942778 -1.190773 4 6 0 -1.057602 1.306385 0.235656 5 8 0 -1.547047 0.274327 1.059144 6 1 0 -2.369989 -0.829865 -2.032018 7 1 0 -0.966242 1.538570 -2.025019 8 8 0 -0.526128 2.250451 0.790943 9 8 0 -2.644463 -1.657362 0.762189 10 6 0 1.149438 -0.824482 -1.304050 11 6 0 1.548541 -1.775840 -0.282857 12 6 0 2.072477 -1.329114 0.872842 13 6 0 2.105001 0.130976 1.159125 14 6 0 2.377475 0.943237 -0.098314 15 6 0 1.572187 0.450938 -1.249564 16 1 0 0.506171 -1.189614 -2.116290 17 1 0 1.446304 -2.844413 -0.515098 18 1 0 2.479968 -2.003174 1.638398 19 1 0 1.079687 0.419264 1.540020 20 1 0 2.135649 2.019727 0.109268 21 1 0 1.381837 1.164387 -2.063451 22 1 0 3.464679 0.880555 -0.375917 23 1 0 2.842684 0.384044 1.960159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1705071 0.6772521 0.5949801 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 453.0492203146 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999711 0.014868 0.015023 0.011471 Ang= 2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.866508036109E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9981 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 -0.000694117 -0.000243015 -0.000044146 2 6 0.002774669 -0.000929482 0.002150128 3 6 -0.000255187 0.000060797 -0.003092120 4 6 -0.000293127 -0.000801297 0.000888684 5 8 0.000484907 -0.001037278 0.001711942 6 1 -0.000159240 0.000003613 -0.000290257 7 1 0.000784130 -0.000491367 0.003490627 8 8 0.000196676 0.000001429 0.000798254 9 8 0.000221452 -0.000257410 0.000256465 10 6 -0.001735962 -0.000307592 -0.001621443 11 6 0.000536962 0.001826110 -0.000392246 12 6 -0.000949963 0.001880153 -0.000233922 13 6 -0.000700480 -0.002740851 0.000201625 14 6 -0.000801443 0.000045762 -0.000341250 15 6 -0.000109216 0.002194260 -0.001997545 16 1 -0.002078281 -0.000253330 -0.001822827 17 1 0.000172135 -0.000154174 -0.000257916 18 1 0.001869555 -0.001732563 0.001325555 19 1 0.001382863 0.001936468 -0.000675054 20 1 -0.000425099 -0.000176811 -0.000070575 21 1 0.000744694 0.000058946 0.000971073 22 1 0.000390702 0.000779952 0.000467812 23 1 -0.001356631 0.000337679 -0.001422864 ------------------------------------------------------------------- Cartesian Forces: Max 0.003490627 RMS 0.001225502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024813992 RMS 0.002553643 Search for a saddle point. Step number 122 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 111 112 113 119 121 122 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00176 0.00335 0.00534 0.00989 0.01333 Eigenvalues --- 0.01599 0.01957 0.02203 0.02780 0.03003 Eigenvalues --- 0.03702 0.03783 0.04049 0.04657 0.04716 Eigenvalues --- 0.05140 0.05632 0.06291 0.06754 0.07556 Eigenvalues --- 0.07952 0.08577 0.08911 0.10187 0.11077 Eigenvalues --- 0.12096 0.12393 0.13268 0.13911 0.15148 Eigenvalues --- 0.16174 0.17759 0.20736 0.22453 0.23559 Eigenvalues --- 0.25073 0.29309 0.31482 0.31779 0.32266 Eigenvalues --- 0.32802 0.33061 0.35772 0.36105 0.36354 Eigenvalues --- 0.36393 0.37235 0.38060 0.39435 0.41190 Eigenvalues --- 0.41580 0.43738 0.45971 0.49292 0.55663 Eigenvalues --- 0.64951 0.74662 0.77850 0.84211 1.18503 Eigenvalues --- 1.20111 1.94512 8.66507 Eigenvectors required to have negative eigenvalues: R10 D29 D28 A14 D21 1 -0.78650 -0.19399 -0.17830 0.15473 0.14982 A15 D19 D58 D56 D57 1 -0.14048 0.13191 0.12731 0.11866 0.11247 RFO step: Lambda0=1.757332328D-03 Lambda=-4.35206060D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.002 Iteration 1 RMS(Cart)= 0.05252423 RMS(Int)= 0.00793572 Iteration 2 RMS(Cart)= 0.01593643 RMS(Int)= 0.00016369 Iteration 3 RMS(Cart)= 0.00007150 RMS(Int)= 0.00016220 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83112 -0.00079 0.00000 0.00077 0.00077 2.83190 R2 2.66518 -0.00016 0.00000 -0.00063 -0.00062 2.66456 R3 2.29885 0.00018 0.00000 -0.00003 -0.00003 2.29882 R4 2.54988 0.00092 0.00000 -0.00025 -0.00024 2.54963 R5 2.05932 0.00015 0.00000 0.00013 0.00013 2.05945 R6 2.83156 -0.00025 0.00000 0.00044 0.00044 2.83200 R7 2.06031 0.00227 0.00000 -0.00091 -0.00091 2.05940 R8 2.66098 0.00023 0.00000 0.00031 0.00031 2.66129 R9 2.30056 0.00036 0.00000 -0.00018 -0.00018 2.30037 R10 6.14667 0.00601 0.00000 0.28776 0.28776 6.43443 R11 2.74316 0.00174 0.00000 0.00034 0.00026 2.74342 R12 2.54123 0.00163 0.00000 -0.00012 -0.00023 2.54100 R13 2.07599 0.00106 0.00000 -0.00003 -0.00003 2.07596 R14 2.54217 -0.00034 0.00000 0.00065 0.00070 2.54287 R15 2.07546 0.00030 0.00000 -0.00032 -0.00032 2.07514 R16 2.81238 -0.00178 0.00000 0.00169 0.00182 2.81419 R17 2.07567 -0.00014 0.00000 -0.00039 -0.00039 2.07528 R18 2.87534 0.00005 0.00000 0.00008 0.00012 2.87546 R19 2.13753 -0.00060 0.00000 -0.00039 -0.00039 2.13714 R20 2.11267 -0.00002 0.00000 -0.00043 -0.00043 2.11224 R21 2.81323 0.00038 0.00000 0.00071 0.00068 2.81391 R22 2.12155 -0.00015 0.00000 -0.00115 -0.00115 2.12040 R23 2.12374 0.00002 0.00000 0.00012 0.00012 2.12386 R24 2.07668 0.00004 0.00000 -0.00035 -0.00035 2.07633 A1 1.89017 -0.00022 0.00000 0.00019 0.00019 1.89036 A2 2.35183 0.00012 0.00000 -0.00092 -0.00092 2.35092 A3 2.04110 0.00011 0.00000 0.00074 0.00074 2.04185 A4 1.88328 0.00060 0.00000 -0.00020 -0.00021 1.88307 A5 2.12313 -0.00027 0.00000 -0.00035 -0.00036 2.12277 A6 2.27677 -0.00033 0.00000 0.00059 0.00058 2.27735 A7 1.88477 -0.00073 0.00000 0.00014 0.00014 1.88491 A8 2.26283 0.00159 0.00000 -0.00054 -0.00054 2.26229 A9 2.13205 -0.00055 0.00000 0.00050 0.00050 2.13255 A10 1.89016 0.00022 0.00000 -0.00008 -0.00009 1.89007 A11 2.35169 -0.00013 0.00000 0.00038 0.00038 2.35208 A12 2.04133 -0.00009 0.00000 -0.00030 -0.00029 2.04104 A13 1.87594 0.00013 0.00000 0.00010 0.00010 1.87603 A14 1.21836 0.02481 0.00000 -0.05639 -0.05639 1.16198 A15 2.51646 -0.00071 0.00000 0.05103 0.05049 2.56696 A16 1.07518 0.00327 0.00000 -0.02356 -0.02239 1.05279 A17 1.26266 -0.00088 0.00000 -0.01459 -0.01433 1.24833 A18 2.10209 -0.00231 0.00000 -0.00040 -0.00001 2.10208 A19 2.05250 0.00088 0.00000 0.00073 0.00071 2.05321 A20 2.12853 0.00142 0.00000 -0.00024 -0.00064 2.12790 A21 2.08726 0.00124 0.00000 -0.00183 -0.00214 2.08511 A22 2.05251 -0.00040 0.00000 0.00098 0.00112 2.05363 A23 2.14243 -0.00084 0.00000 0.00114 0.00130 2.14372 A24 2.09389 0.00024 0.00000 -0.00260 -0.00272 2.09117 A25 2.14060 -0.00021 0.00000 0.00130 0.00135 2.14195 A26 2.04866 -0.00003 0.00000 0.00135 0.00140 2.05006 A27 1.94838 0.00019 0.00000 -0.00606 -0.00613 1.94225 A28 1.87026 0.00008 0.00000 0.00306 0.00307 1.87333 A29 1.95447 -0.00049 0.00000 0.00114 0.00116 1.95563 A30 1.88026 0.00062 0.00000 -0.00102 -0.00103 1.87923 A31 1.93171 -0.00020 0.00000 0.00152 0.00156 1.93327 A32 1.87459 -0.00017 0.00000 0.00164 0.00162 1.87622 A33 1.94516 0.00018 0.00000 -0.00783 -0.00805 1.93711 A34 1.89705 0.00020 0.00000 0.00394 0.00406 1.90111 A35 1.92581 -0.00024 0.00000 -0.00068 -0.00069 1.92511 A36 1.92150 -0.00001 0.00000 0.00432 0.00440 1.92590 A37 1.89003 0.00011 0.00000 -0.00011 -0.00006 1.88997 A38 1.88340 -0.00025 0.00000 0.00062 0.00059 1.88398 A39 2.11183 0.00063 0.00000 -0.00416 -0.00458 2.10725 A40 2.13091 0.00021 0.00000 0.00154 0.00174 2.13266 A41 2.03951 -0.00086 0.00000 0.00284 0.00304 2.04256 D1 -0.00855 0.00067 0.00000 -0.00130 -0.00130 -0.00985 D2 3.12835 0.00123 0.00000 0.00546 0.00546 3.13381 D3 -3.13585 -0.00045 0.00000 -0.00249 -0.00249 -3.13833 D4 0.00106 0.00011 0.00000 0.00428 0.00427 0.00533 D5 0.02374 -0.00053 0.00000 -0.00211 -0.00211 0.02163 D6 -3.12924 0.00036 0.00000 -0.00118 -0.00118 -3.13042 D7 -0.00940 -0.00051 0.00000 0.00396 0.00396 -0.00544 D8 3.04184 0.00343 0.00000 0.00525 0.00525 3.04710 D9 3.13744 -0.00114 0.00000 -0.00360 -0.00360 3.13384 D10 -0.09450 0.00280 0.00000 -0.00231 -0.00231 -0.09681 D11 0.02444 0.00019 0.00000 -0.00539 -0.00539 0.01905 D12 -3.11911 0.00198 0.00000 -0.00405 -0.00405 -3.12317 D13 -3.03500 -0.00353 0.00000 -0.00650 -0.00650 -3.04150 D14 0.10463 -0.00174 0.00000 -0.00516 -0.00516 0.09947 D15 -1.43457 0.00007 0.00000 -0.03073 -0.03073 -1.46530 D16 1.60548 0.00451 0.00000 -0.02931 -0.02931 1.57618 D17 -0.02932 0.00022 0.00000 0.00447 0.00447 -0.02486 D18 3.11384 -0.00121 0.00000 0.00340 0.00340 3.11723 D19 -0.31073 -0.00122 0.00000 -0.04801 -0.04832 -0.35905 D20 -2.11882 -0.00162 0.00000 -0.00554 -0.00497 -2.12379 D21 1.66047 -0.00108 0.00000 -0.05444 -0.05470 1.60577 D22 -1.17132 -0.00205 0.00000 0.03635 0.03649 -1.13482 D23 2.01687 -0.00190 0.00000 0.02938 0.02953 2.04640 D24 0.27081 0.00035 0.00000 0.01549 0.01547 0.28628 D25 -2.82419 0.00049 0.00000 0.00853 0.00851 -2.81568 D26 -2.88216 -0.00119 0.00000 0.02543 0.02539 -2.85677 D27 0.30602 -0.00105 0.00000 0.01847 0.01843 0.32445 D28 2.34642 0.00076 0.00000 0.06483 0.06505 2.41146 D29 -0.84291 0.00043 0.00000 0.07060 0.07080 -0.77210 D30 -0.07469 0.00034 0.00000 0.01157 0.01153 -0.06316 D31 3.01917 0.00001 0.00000 0.01733 0.01729 3.03646 D32 3.07878 0.00196 0.00000 0.00118 0.00117 3.07996 D33 -0.11054 0.00163 0.00000 0.00694 0.00693 -0.10361 D34 0.11485 -0.00099 0.00000 -0.01495 -0.01490 0.09995 D35 -3.03596 -0.00092 0.00000 -0.00920 -0.00915 -3.04512 D36 -3.07583 -0.00113 0.00000 -0.00762 -0.00758 -3.08341 D37 0.05653 -0.00106 0.00000 -0.00187 -0.00183 0.05471 D38 -0.63744 0.00067 0.00000 -0.00992 -0.00988 -0.64732 D39 1.41738 0.00158 0.00000 -0.01267 -0.01267 1.40471 D40 -2.81446 0.00115 0.00000 -0.00816 -0.00814 -2.82261 D41 2.51290 0.00060 0.00000 -0.01538 -0.01533 2.49757 D42 -1.71546 0.00151 0.00000 -0.01813 -0.01812 -1.73359 D43 0.33588 0.00109 0.00000 -0.01362 -0.01359 0.32228 D44 0.77213 -0.00008 0.00000 0.03351 0.03348 0.80562 D45 2.89284 0.00015 0.00000 0.03655 0.03653 2.92937 D46 -1.32836 -0.00017 0.00000 0.03927 0.03929 -1.28906 D47 -1.27667 -0.00067 0.00000 0.03384 0.03384 -1.24283 D48 0.84404 -0.00044 0.00000 0.03689 0.03689 0.88092 D49 2.90603 -0.00076 0.00000 0.03961 0.03964 2.94567 D50 2.96181 -0.00072 0.00000 0.03164 0.03162 2.99343 D51 -1.20067 -0.00049 0.00000 0.03468 0.03467 -1.16600 D52 0.86132 -0.00081 0.00000 0.03740 0.03743 0.89875 D53 -0.45267 -0.00011 0.00000 -0.03505 -0.03496 -0.48763 D54 2.73425 0.00019 0.00000 -0.04050 -0.04041 2.69384 D55 -2.55911 -0.00047 0.00000 -0.03777 -0.03771 -2.59682 D56 0.62781 -0.00017 0.00000 -0.04322 -0.04316 0.58465 D57 1.66873 -0.00023 0.00000 -0.04090 -0.04089 1.62785 D58 -1.42753 0.00007 0.00000 -0.04635 -0.04633 -1.47387 Item Value Threshold Converged? Maximum Force 0.024814 0.000450 NO RMS Force 0.002554 0.000300 NO Maximum Displacement 0.225769 0.001800 NO RMS Displacement 0.060401 0.001200 NO Predicted change in Energy= 1.116020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321981 -0.866599 6.239081 2 6 0 -1.122091 -1.077324 6.579643 3 6 0 -1.559228 0.021170 7.229706 4 6 0 -0.413035 0.980215 7.340893 5 8 0 0.706011 0.407088 6.706420 6 1 0 -1.645005 -1.994518 6.309442 7 1 0 -2.564260 0.276344 7.565026 8 8 0 -0.262370 2.082328 7.835342 9 8 0 1.171139 -1.524182 5.667814 10 6 0 -1.984180 1.065571 4.303991 11 6 0 -0.999307 1.336379 3.272351 12 6 0 -0.214213 2.424320 3.375905 13 6 0 -0.272944 3.265704 4.603244 14 6 0 -1.694659 3.366862 5.136018 15 6 0 -2.348798 2.029552 5.167620 16 1 0 -2.412838 0.055006 4.346667 17 1 0 -0.958225 0.652106 2.414479 18 1 0 0.485365 2.728958 2.586086 19 1 0 0.354044 2.753759 5.393046 20 1 0 -1.666642 3.811883 6.165684 21 1 0 -3.159012 1.887084 5.895976 22 1 0 -2.308670 4.044431 4.482541 23 1 0 0.161025 4.282158 4.436331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498576 0.000000 3 C 2.304000 1.349207 0.000000 4 C 2.272654 2.305586 1.498629 0.000000 5 O 1.410023 2.358285 2.356707 1.408294 0.000000 6 H 2.268520 1.089813 2.217485 3.380928 3.384166 7 H 3.375623 2.209807 1.089790 2.274519 3.383632 8 O 3.403775 3.507036 2.509384 1.217306 2.240236 9 O 1.216484 2.507991 3.504643 3.403058 2.241618 10 C 3.577182 3.242496 3.135468 3.420315 3.666387 11 C 3.924335 4.096244 4.207605 4.125967 3.945190 12 C 4.394932 4.832152 4.736663 4.224465 4.001046 13 C 4.483952 4.846555 4.368046 3.569007 3.681492 14 C 4.817237 4.707725 3.949117 3.492867 4.121849 15 C 4.082741 3.626471 2.984831 3.093768 3.785783 16 H 3.451061 2.816803 3.006943 3.717609 3.926782 17 H 4.309637 4.512911 4.893434 4.967337 4.609823 18 H 5.128265 5.746320 5.751147 5.145233 4.734651 19 H 3.718036 4.273661 3.808014 2.743716 2.712138 20 H 5.084113 4.936825 3.938678 3.312249 4.185034 21 H 4.451719 3.661169 2.796387 3.232737 4.217299 22 H 5.841573 5.660227 4.929017 4.599242 5.221513 23 H 5.457611 5.913055 5.377567 4.434958 4.523989 6 7 8 9 10 6 H 0.000000 7 H 2.752878 0.000000 8 O 4.567354 2.938255 0.000000 9 O 2.926358 4.560100 4.445227 0.000000 10 C 3.674373 3.404955 4.058185 4.303821 0.000000 11 C 4.553649 4.690396 4.681923 4.316467 1.451755 12 C 5.493536 5.261679 4.472792 4.771029 2.416677 13 C 5.697683 4.791509 3.441940 5.114850 2.803296 14 C 5.488514 4.025865 3.314789 5.693673 2.464150 15 C 4.241724 2.977872 3.387139 5.026845 1.344641 16 H 2.939830 3.229514 4.572243 4.133299 1.098549 17 H 4.758888 5.408205 5.649381 4.455851 2.189474 18 H 6.380681 6.332881 5.341529 5.296842 3.437545 19 H 5.232792 4.401316 2.606837 4.363934 3.082744 20 H 5.808221 3.906906 2.784080 6.064196 3.333011 21 H 4.186885 2.394565 3.491389 5.517156 2.142319 22 H 6.344046 4.874989 4.390725 6.672585 3.001796 23 H 6.794626 5.767361 4.070847 6.020836 3.868573 11 12 13 14 15 11 C 0.000000 12 C 1.345627 0.000000 13 C 2.453808 1.489208 0.000000 14 C 2.842469 2.485580 1.521629 0.000000 15 C 2.427685 2.814700 2.481081 1.489059 0.000000 16 H 2.189552 3.374904 3.866983 3.479547 2.139368 17 H 1.098118 2.149101 3.477240 3.913951 3.377992 18 H 2.148136 1.098193 2.220823 3.414906 3.896918 19 H 2.887537 2.121392 1.130924 2.153866 2.807249 20 H 3.865854 3.437696 2.163776 1.122069 2.153642 21 H 3.442530 3.912956 3.449803 2.216215 1.098748 22 H 3.242304 2.869870 2.182926 1.123896 2.128540 23 H 3.373253 2.171836 1.117751 2.184236 3.450830 16 17 18 19 20 16 H 0.000000 17 H 2.491140 0.000000 18 H 4.318477 2.535097 0.000000 19 H 4.004224 3.874384 2.810140 0.000000 20 H 4.240254 4.955561 4.314787 2.408271 0.000000 21 H 2.512697 4.299937 4.994558 3.653167 2.450461 22 H 3.993097 4.196242 3.624037 3.095949 1.816383 23 H 4.949912 4.303241 2.437424 1.813440 2.559724 21 22 23 21 H 0.000000 22 H 2.715700 0.000000 23 H 4.346215 2.481540 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.122476 -0.741366 0.243192 2 6 0 -2.083450 -0.216206 -1.159811 3 6 0 -1.471497 0.985993 -1.135530 4 6 0 -1.098628 1.287179 0.284380 5 8 0 -1.495632 0.199412 1.085906 6 1 0 -2.504744 -0.778978 -1.992572 7 1 0 -1.185836 1.637186 -1.961355 8 8 0 -0.557157 2.219770 0.849108 9 8 0 -2.547128 -1.754293 0.766147 10 6 0 1.103889 -0.794801 -1.300812 11 6 0 1.625616 -1.748314 -0.338416 12 6 0 2.202153 -1.300000 0.791775 13 6 0 2.185558 0.155951 1.104294 14 6 0 2.353979 0.993130 -0.155119 15 6 0 1.471002 0.497634 -1.246967 16 1 0 0.408137 -1.169682 -2.063834 17 1 0 1.562122 -2.814938 -0.591683 18 1 0 2.692444 -1.967236 1.513189 19 1 0 1.170667 0.395016 1.542283 20 1 0 2.115263 2.063018 0.084451 21 1 0 1.172111 1.223574 -2.015682 22 1 0 3.418038 0.947774 -0.514092 23 1 0 2.954256 0.429956 1.868094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1721587 0.6729019 0.5868049 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 452.4435568071 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 -0.011432 -0.016027 -0.012939 Ang= -2.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.865383135194E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9982 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 -0.000748985 -0.000220400 -0.000078578 2 6 0.002973059 -0.000927166 0.002214277 3 6 -0.000322060 0.000307274 -0.003378208 4 6 -0.000276742 -0.000822768 0.000818781 5 8 0.000502260 -0.001038505 0.001686057 6 1 -0.000228750 0.000092677 -0.000406861 7 1 0.000646811 -0.000319669 0.003544789 8 8 0.000180543 0.000029483 0.000707790 9 8 0.000245818 -0.000264932 0.000261847 10 6 -0.001717996 -0.000915339 -0.001402814 11 6 0.001017024 0.002102434 -0.000207722 12 6 -0.001395583 0.001898417 -0.000065471 13 6 -0.000485034 -0.002822251 0.000095373 14 6 -0.000763450 0.000062076 -0.000271523 15 6 -0.000257691 0.002288096 -0.001861717 16 1 -0.002160134 -0.000375112 -0.001915946 17 1 0.000219042 -0.000190917 -0.000235352 18 1 0.001937602 -0.001736286 0.001277654 19 1 0.001347903 0.001857243 -0.000625841 20 1 -0.000299065 -0.000373561 0.000015807 21 1 0.000607895 0.000167462 0.000716586 22 1 0.000357706 0.000887481 0.000568368 23 1 -0.001380174 0.000314263 -0.001457296 ------------------------------------------------------------------- Cartesian Forces: Max 0.003544789 RMS 0.001263209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023328467 RMS 0.002402354 Search for a saddle point. Step number 123 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 112 113 114 118 119 120 121 122 123 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00172 0.00341 0.00486 0.00999 0.01327 Eigenvalues --- 0.01601 0.01952 0.02200 0.02768 0.02986 Eigenvalues --- 0.03695 0.03778 0.04043 0.04655 0.04715 Eigenvalues --- 0.05134 0.05629 0.06262 0.06735 0.07502 Eigenvalues --- 0.07947 0.08567 0.08887 0.10178 0.11076 Eigenvalues --- 0.12089 0.12387 0.13202 0.13901 0.15143 Eigenvalues --- 0.16161 0.17758 0.20619 0.22263 0.23505 Eigenvalues --- 0.25070 0.29309 0.31482 0.31764 0.32259 Eigenvalues --- 0.32800 0.33056 0.35757 0.36099 0.36317 Eigenvalues --- 0.36386 0.37220 0.38041 0.39392 0.41171 Eigenvalues --- 0.41556 0.43726 0.45961 0.49278 0.55656 Eigenvalues --- 0.64630 0.74643 0.77826 0.84172 1.18500 Eigenvalues --- 1.20111 1.93444 8.65833 Eigenvectors required to have negative eigenvalues: R10 D29 D28 D21 D19 1 -0.78732 -0.19618 -0.17865 0.15624 0.15495 A14 A15 D58 D22 D56 1 0.14941 -0.13560 0.12948 -0.12096 0.12059 RFO step: Lambda0=1.819015026D-03 Lambda=-4.67462237D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.080 Iteration 1 RMS(Cart)= 0.04607006 RMS(Int)= 0.00840989 Iteration 2 RMS(Cart)= 0.01711412 RMS(Int)= 0.00013046 Iteration 3 RMS(Cart)= 0.00007761 RMS(Int)= 0.00012829 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83190 -0.00084 0.00000 0.00053 0.00053 2.83243 R2 2.66456 -0.00018 0.00000 -0.00053 -0.00053 2.66403 R3 2.29882 0.00019 0.00000 -0.00002 -0.00002 2.29880 R4 2.54963 0.00086 0.00000 -0.00030 -0.00029 2.54934 R5 2.05945 0.00013 0.00000 0.00016 0.00016 2.05961 R6 2.83200 -0.00036 0.00000 0.00010 0.00010 2.83210 R7 2.05940 0.00225 0.00000 -0.00087 -0.00087 2.05853 R8 2.66129 0.00021 0.00000 0.00033 0.00033 2.66162 R9 2.30037 0.00034 0.00000 -0.00017 -0.00017 2.30020 R10 6.43443 0.00537 0.00000 0.29262 0.29262 6.72705 R11 2.74342 0.00183 0.00000 0.00063 0.00054 2.74396 R12 2.54100 0.00174 0.00000 -0.00005 -0.00015 2.54086 R13 2.07596 0.00111 0.00000 0.00011 0.00011 2.07606 R14 2.54287 -0.00057 0.00000 0.00017 0.00020 2.54306 R15 2.07514 0.00031 0.00000 -0.00012 -0.00012 2.07503 R16 2.81419 -0.00194 0.00000 0.00066 0.00077 2.81497 R17 2.07528 -0.00017 0.00000 -0.00001 -0.00001 2.07527 R18 2.87546 0.00007 0.00000 -0.00034 -0.00029 2.87517 R19 2.13714 -0.00053 0.00000 -0.00055 -0.00055 2.13659 R20 2.11224 -0.00003 0.00000 0.00006 0.00006 2.11230 R21 2.81391 0.00035 0.00000 0.00025 0.00023 2.81415 R22 2.12040 -0.00014 0.00000 -0.00078 -0.00078 2.11963 R23 2.12386 0.00001 0.00000 0.00016 0.00016 2.12402 R24 2.07633 0.00001 0.00000 -0.00029 -0.00029 2.07604 A1 1.89036 -0.00025 0.00000 0.00005 0.00006 1.89041 A2 2.35092 0.00014 0.00000 -0.00071 -0.00072 2.35020 A3 2.04185 0.00013 0.00000 0.00068 0.00067 2.04252 A4 1.88307 0.00061 0.00000 -0.00010 -0.00011 1.88296 A5 2.12277 -0.00025 0.00000 -0.00018 -0.00019 2.12258 A6 2.27735 -0.00036 0.00000 0.00027 0.00026 2.27761 A7 1.88491 -0.00070 0.00000 0.00015 0.00015 1.88506 A8 2.26229 0.00152 0.00000 -0.00064 -0.00064 2.26165 A9 2.13255 -0.00053 0.00000 0.00052 0.00052 2.13307 A10 1.89007 0.00020 0.00000 -0.00011 -0.00011 1.88996 A11 2.35208 -0.00015 0.00000 0.00027 0.00027 2.35234 A12 2.04104 -0.00006 0.00000 -0.00016 -0.00016 2.04088 A13 1.87603 0.00015 0.00000 0.00010 0.00010 1.87613 A14 1.16198 0.02333 0.00000 -0.04621 -0.04621 1.11577 A15 2.56696 -0.00115 0.00000 0.03628 0.03578 2.60274 A16 1.05279 0.00301 0.00000 -0.02299 -0.02205 1.03074 A17 1.24833 -0.00044 0.00000 -0.00373 -0.00373 1.24461 A18 2.10208 -0.00235 0.00000 -0.00065 -0.00029 2.10178 A19 2.05321 0.00078 0.00000 0.00076 0.00057 2.05378 A20 2.12790 0.00157 0.00000 -0.00010 -0.00030 2.12759 A21 2.08511 0.00122 0.00000 -0.00150 -0.00178 2.08334 A22 2.05363 -0.00040 0.00000 0.00075 0.00087 2.05449 A23 2.14372 -0.00081 0.00000 0.00105 0.00117 2.14490 A24 2.09117 0.00030 0.00000 0.00001 -0.00006 2.09111 A25 2.14195 -0.00025 0.00000 -0.00038 -0.00035 2.14159 A26 2.05006 -0.00005 0.00000 0.00039 0.00042 2.05048 A27 1.94225 0.00026 0.00000 -0.00409 -0.00408 1.93817 A28 1.87333 -0.00002 0.00000 0.00341 0.00341 1.87675 A29 1.95563 -0.00048 0.00000 -0.00087 -0.00088 1.95475 A30 1.87923 0.00063 0.00000 0.00082 0.00081 1.88004 A31 1.93327 -0.00023 0.00000 -0.00021 -0.00020 1.93307 A32 1.87622 -0.00012 0.00000 0.00134 0.00134 1.87755 A33 1.93711 0.00011 0.00000 -0.00511 -0.00523 1.93188 A34 1.90111 0.00018 0.00000 0.00332 0.00340 1.90450 A35 1.92511 -0.00020 0.00000 -0.00117 -0.00118 1.92393 A36 1.92590 -0.00004 0.00000 0.00255 0.00259 1.92848 A37 1.88997 0.00016 0.00000 0.00042 0.00045 1.89042 A38 1.88398 -0.00023 0.00000 0.00010 0.00009 1.88407 A39 2.10725 0.00065 0.00000 -0.00314 -0.00347 2.10379 A40 2.13266 0.00018 0.00000 0.00120 0.00135 2.13401 A41 2.04256 -0.00084 0.00000 0.00219 0.00234 2.04490 D1 -0.00985 0.00065 0.00000 -0.00175 -0.00175 -0.01160 D2 3.13381 0.00113 0.00000 0.00496 0.00496 3.13877 D3 -3.13833 -0.00044 0.00000 -0.00330 -0.00330 3.14156 D4 0.00533 0.00004 0.00000 0.00342 0.00342 0.00875 D5 0.02163 -0.00054 0.00000 -0.00143 -0.00143 0.02021 D6 -3.13042 0.00033 0.00000 -0.00020 -0.00020 -3.13062 D7 -0.00544 -0.00048 0.00000 0.00400 0.00400 -0.00144 D8 3.04710 0.00332 0.00000 0.00446 0.00446 3.05156 D9 3.13384 -0.00102 0.00000 -0.00352 -0.00352 3.13032 D10 -0.09681 0.00278 0.00000 -0.00306 -0.00306 -0.09987 D11 0.01905 0.00016 0.00000 -0.00501 -0.00501 0.01404 D12 -3.12317 0.00187 0.00000 -0.00323 -0.00323 -3.12640 D13 -3.04150 -0.00343 0.00000 -0.00536 -0.00536 -3.04686 D14 0.09947 -0.00171 0.00000 -0.00358 -0.00358 0.09589 D15 -1.46530 -0.00003 0.00000 -0.02718 -0.02718 -1.49248 D16 1.57618 0.00425 0.00000 -0.02669 -0.02669 1.54949 D17 -0.02486 0.00024 0.00000 0.00380 0.00380 -0.02105 D18 3.11723 -0.00112 0.00000 0.00239 0.00239 3.11962 D19 -0.35905 -0.00107 0.00000 -0.04962 -0.04996 -0.40901 D20 -2.12379 -0.00142 0.00000 -0.00474 -0.00438 -2.12817 D21 1.60577 -0.00062 0.00000 -0.04374 -0.04376 1.56201 D22 -1.13482 -0.00159 0.00000 0.04170 0.04181 -1.09301 D23 2.04640 -0.00151 0.00000 0.03360 0.03372 2.08012 D24 0.28628 0.00018 0.00000 0.01075 0.01073 0.29701 D25 -2.81568 0.00026 0.00000 0.00265 0.00263 -2.81305 D26 -2.85677 -0.00112 0.00000 0.02011 0.02008 -2.83670 D27 0.32445 -0.00104 0.00000 0.01201 0.01198 0.33643 D28 2.41146 0.00015 0.00000 0.05077 0.05096 2.46243 D29 -0.77210 -0.00008 0.00000 0.05812 0.05830 -0.71381 D30 -0.06316 0.00041 0.00000 0.01330 0.01326 -0.04990 D31 3.03646 0.00018 0.00000 0.02064 0.02059 3.05705 D32 3.07996 0.00176 0.00000 0.00353 0.00351 3.08346 D33 -0.10361 0.00153 0.00000 0.01087 0.01084 -0.09277 D34 0.09995 -0.00082 0.00000 -0.01678 -0.01674 0.08322 D35 -3.04512 -0.00092 0.00000 -0.01339 -0.01335 -3.05847 D36 -3.08341 -0.00089 0.00000 -0.00825 -0.00821 -3.09162 D37 0.05471 -0.00100 0.00000 -0.00486 -0.00483 0.04987 D38 -0.64732 0.00054 0.00000 0.00061 0.00064 -0.64668 D39 1.40471 0.00144 0.00000 0.00139 0.00139 1.40610 D40 -2.82261 0.00101 0.00000 0.00465 0.00465 -2.81795 D41 2.49757 0.00065 0.00000 -0.00260 -0.00257 2.49500 D42 -1.73359 0.00154 0.00000 -0.00183 -0.00181 -1.73540 D43 0.32228 0.00111 0.00000 0.00144 0.00145 0.32373 D44 0.80562 -0.00012 0.00000 0.02089 0.02087 0.82649 D45 2.92937 0.00003 0.00000 0.02300 0.02299 2.95236 D46 -1.28906 -0.00026 0.00000 0.02444 0.02445 -1.26461 D47 -1.24283 -0.00062 0.00000 0.01855 0.01854 -1.22429 D48 0.88092 -0.00048 0.00000 0.02066 0.02066 0.90158 D49 2.94567 -0.00077 0.00000 0.02211 0.02212 2.96780 D50 2.99343 -0.00072 0.00000 0.01657 0.01657 3.00999 D51 -1.16600 -0.00058 0.00000 0.01868 0.01868 -1.14732 D52 0.89875 -0.00086 0.00000 0.02013 0.02015 0.91889 D53 -0.48763 -0.00003 0.00000 -0.02829 -0.02823 -0.51586 D54 2.69384 0.00017 0.00000 -0.03525 -0.03519 2.65865 D55 -2.59682 -0.00030 0.00000 -0.03080 -0.03076 -2.62758 D56 0.58465 -0.00010 0.00000 -0.03776 -0.03772 0.54693 D57 1.62785 -0.00010 0.00000 -0.03263 -0.03262 1.59523 D58 -1.47387 0.00010 0.00000 -0.03959 -0.03958 -1.51345 Item Value Threshold Converged? Maximum Force 0.023328 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.217186 0.001800 NO RMS Displacement 0.055535 0.001200 NO Predicted change in Energy=-1.232297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272477 -0.886685 6.246698 2 6 0 -1.155831 -1.108544 6.643292 3 6 0 -1.577468 -0.010925 7.304650 4 6 0 -0.438230 0.961090 7.362745 5 8 0 0.661917 0.393208 6.691198 6 1 0 -1.678415 -2.034220 6.402651 7 1 0 -2.570159 0.234721 7.679956 8 8 0 -0.279901 2.068827 7.841765 9 8 0 1.105323 -1.541268 5.648628 10 6 0 -1.933673 1.066927 4.277824 11 6 0 -0.979397 1.375454 3.227779 12 6 0 -0.209827 2.473975 3.337347 13 6 0 -0.268248 3.298520 4.576567 14 6 0 -1.687235 3.366517 5.121305 15 6 0 -2.300212 2.009994 5.163334 16 1 0 -2.331131 0.043673 4.321511 17 1 0 -0.943409 0.706487 2.357770 18 1 0 0.474114 2.800972 2.542795 19 1 0 0.375073 2.789743 5.354780 20 1 0 -1.665647 3.819648 6.147133 21 1 0 -3.076228 1.833520 5.920676 22 1 0 -2.323982 4.021660 4.466572 23 1 0 0.144178 4.325001 4.416328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498857 0.000000 3 C 2.304021 1.349051 0.000000 4 C 2.272649 2.305634 1.498682 0.000000 5 O 1.409741 2.358339 2.356796 1.408470 0.000000 6 H 2.268730 1.089898 2.217547 3.381082 3.384201 7 H 3.375257 2.208926 1.089327 2.274501 3.383648 8 O 3.403588 3.507032 2.509490 1.217214 2.240206 9 O 1.216470 2.507873 3.504529 3.403314 2.241821 10 C 3.544032 3.306532 3.232696 3.429910 3.607680 11 C 3.974713 4.226951 4.347484 4.190764 3.956513 12 C 4.471127 4.965747 4.876952 4.306369 4.042010 13 C 4.538465 4.947865 4.484296 3.640777 3.711833 14 C 4.816296 4.756575 4.023202 3.517122 4.101664 15 C 4.022829 3.636641 3.031783 3.066689 3.704399 16 H 3.369078 2.845980 3.077354 3.697814 3.833527 17 H 4.374967 4.658880 5.038683 5.036844 4.631826 18 H 5.230523 5.895347 5.898391 5.239223 4.800192 19 H 3.784464 4.381846 3.931685 2.835024 2.758926 20 H 5.090757 4.979273 4.002613 3.340003 4.177804 21 H 4.326618 3.586898 2.750208 3.130452 4.079452 22 H 5.831149 5.694004 4.987355 4.616381 5.199059 23 H 5.525251 6.014384 5.486959 4.509598 4.571880 6 7 8 9 10 6 H 0.000000 7 H 2.752236 0.000000 8 O 4.567481 2.938607 0.000000 9 O 2.925876 4.559561 4.445389 0.000000 10 C 3.767912 3.559801 4.054681 4.232881 0.000000 11 C 4.711085 4.863505 4.717937 4.325949 1.452043 12 C 5.645942 5.426204 4.523145 4.815995 2.415766 13 C 5.810444 4.931195 3.489097 5.143885 2.800516 14 C 5.550665 4.139371 3.326483 5.671226 2.461768 15 C 4.275301 3.091578 3.355460 4.944152 1.344564 16 H 3.012444 3.372356 4.549833 4.010298 1.098604 17 H 4.940928 5.585208 5.689501 4.481009 2.190240 18 H 6.550645 6.499513 5.402190 5.375841 3.437248 19 H 5.346538 4.539711 2.670919 4.401962 3.075424 20 H 5.859455 4.002423 2.803114 6.055262 3.338206 21 H 4.140723 2.430500 3.400794 5.380388 2.142909 22 H 6.390527 4.972661 4.402699 6.641051 2.986371 23 H 6.907027 5.894853 4.123565 6.070871 3.866742 11 12 13 14 15 11 C 0.000000 12 C 1.345730 0.000000 13 C 2.454210 1.489616 0.000000 14 C 2.837395 2.482313 1.521476 0.000000 15 C 2.427667 2.814111 2.476585 1.489182 0.000000 16 H 2.190223 3.372666 3.861938 3.477868 2.139168 17 H 1.098056 2.149820 3.478152 3.907194 3.378052 18 H 2.148022 1.098187 2.221460 3.411743 3.897404 19 H 2.891183 2.124112 1.130633 2.154134 2.793172 20 H 3.868805 3.438771 2.165866 1.121657 2.155315 21 H 3.443577 3.911525 3.440582 2.217741 1.098595 22 H 3.216352 2.853092 2.181988 1.123982 2.129048 23 H 3.372669 2.171594 1.117782 2.183978 3.448524 16 17 18 19 20 16 H 0.000000 17 H 2.494268 0.000000 18 H 4.316935 2.535838 0.000000 19 H 3.991502 3.880776 2.813751 0.000000 20 H 4.246616 4.957083 4.313644 2.419311 0.000000 21 H 2.513175 4.302723 4.995095 3.625752 2.446574 22 H 3.980638 4.164541 3.608371 3.097004 1.816177 23 H 4.946303 4.302808 2.437550 1.814118 2.554708 21 22 23 21 H 0.000000 22 H 2.732810 0.000000 23 H 4.340686 2.487238 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.101516 -0.791665 0.262145 2 6 0 -2.167368 -0.218800 -1.121351 3 6 0 -1.598319 1.003984 -1.090981 4 6 0 -1.144908 1.269230 0.312626 5 8 0 -1.456126 0.142240 1.098007 6 1 0 -2.624241 -0.766599 -1.945402 7 1 0 -1.390910 1.693549 -1.908363 8 8 0 -0.598960 2.200012 0.875829 9 8 0 -2.459786 -1.835860 0.773124 10 6 0 1.085741 -0.786968 -1.287542 11 6 0 1.711258 -1.720930 -0.368374 12 6 0 2.320534 -1.251924 0.736075 13 6 0 2.255020 0.201117 1.057530 14 6 0 2.326345 1.044285 -0.206934 15 6 0 1.391076 0.521649 -1.241238 16 1 0 0.357931 -1.188257 -2.006007 17 1 0 1.688333 -2.787231 -0.629532 18 1 0 2.875662 -1.899497 1.427809 19 1 0 1.254262 0.397095 1.545800 20 1 0 2.077035 2.108152 0.046337 21 1 0 0.996498 1.242182 -1.970656 22 1 0 3.367613 1.023730 -0.629633 23 1 0 3.049616 0.505867 1.782223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1752208 0.6656664 0.5765463 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 451.5992115770 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 -0.004760 -0.012472 -0.013332 Ang= -2.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.866732913269E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9981 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 -0.000794333 -0.000176642 -0.000099531 2 6 0.003160338 -0.001018714 0.002256697 3 6 -0.000528117 0.000567743 -0.003792866 4 6 -0.000184511 -0.000875205 0.000808444 5 8 0.000555135 -0.001029025 0.001687569 6 1 -0.000292881 0.000177621 -0.000526533 7 1 0.000482668 -0.000139084 0.003613608 8 8 0.000152926 0.000084647 0.000648392 9 8 0.000267224 -0.000263312 0.000243349 10 6 -0.001610640 -0.001386695 -0.001155953 11 6 0.001171191 0.002053033 0.000156099 12 6 -0.001507907 0.001846221 -0.000254788 13 6 -0.000226635 -0.002643117 -0.000034785 14 6 -0.000803022 0.000099938 0.000007852 15 6 -0.000279993 0.002159782 -0.001782332 16 1 -0.002150077 -0.000387565 -0.001970889 17 1 0.000270955 -0.000177813 -0.000181081 18 1 0.001895351 -0.001640883 0.001233476 19 1 0.001232488 0.001789308 -0.000677876 20 1 -0.000157596 -0.000469374 0.000078490 21 1 0.000373595 0.000257452 0.000475773 22 1 0.000293508 0.000911444 0.000646142 23 1 -0.001319666 0.000260240 -0.001379259 ------------------------------------------------------------------- Cartesian Forces: Max 0.003792866 RMS 0.001274829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021915632 RMS 0.002262848 Search for a saddle point. Step number 124 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 113 114 115 117 118 119 120 121 123 124 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00144 0.00324 0.00492 0.00984 0.01319 Eigenvalues --- 0.01592 0.01947 0.02192 0.02758 0.02966 Eigenvalues --- 0.03691 0.03773 0.04038 0.04653 0.04707 Eigenvalues --- 0.05103 0.05625 0.06236 0.06718 0.07461 Eigenvalues --- 0.07945 0.08560 0.08868 0.10170 0.11070 Eigenvalues --- 0.12084 0.12379 0.13135 0.13895 0.15139 Eigenvalues --- 0.16151 0.17756 0.20538 0.22150 0.23472 Eigenvalues --- 0.25069 0.29308 0.31481 0.31747 0.32253 Eigenvalues --- 0.32797 0.33054 0.35746 0.36094 0.36282 Eigenvalues --- 0.36383 0.37207 0.38029 0.39357 0.41158 Eigenvalues --- 0.41538 0.43724 0.45953 0.49268 0.55647 Eigenvalues --- 0.64347 0.74631 0.77802 0.84140 1.18498 Eigenvalues --- 1.20111 1.92475 8.65293 Eigenvectors required to have negative eigenvalues: R10 D19 D21 D29 D28 1 -0.74992 0.25859 0.20970 -0.20070 -0.18603 D22 D23 A15 A14 D58 1 -0.17969 -0.16103 -0.14447 0.14441 0.11491 RFO step: Lambda0=1.684070321D-03 Lambda=-4.62126479D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.129 Iteration 1 RMS(Cart)= 0.04966878 RMS(Int)= 0.00849241 Iteration 2 RMS(Cart)= 0.01726945 RMS(Int)= 0.00019672 Iteration 3 RMS(Cart)= 0.00007580 RMS(Int)= 0.00019525 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83243 -0.00085 0.00000 0.00034 0.00034 2.83277 R2 2.66403 -0.00019 0.00000 -0.00029 -0.00029 2.66374 R3 2.29880 0.00021 0.00000 0.00000 0.00000 2.29879 R4 2.54934 0.00088 0.00000 -0.00008 -0.00008 2.54926 R5 2.05961 0.00011 0.00000 0.00010 0.00010 2.05971 R6 2.83210 -0.00039 0.00000 0.00029 0.00029 2.83239 R7 2.05853 0.00228 0.00000 -0.00042 -0.00042 2.05811 R8 2.66162 0.00019 0.00000 0.00002 0.00002 2.66164 R9 2.30020 0.00035 0.00000 -0.00015 -0.00015 2.30006 R10 6.72705 0.00475 0.00000 0.29254 0.29254 7.01959 R11 2.74396 0.00176 0.00000 0.00007 -0.00008 2.74389 R12 2.54086 0.00169 0.00000 -0.00017 -0.00032 2.54053 R13 2.07606 0.00106 0.00000 0.00004 0.00004 2.07610 R14 2.54306 -0.00055 0.00000 0.00008 0.00010 2.54317 R15 2.07503 0.00026 0.00000 -0.00011 -0.00011 2.07492 R16 2.81497 -0.00185 0.00000 0.00068 0.00085 2.81582 R17 2.07527 -0.00020 0.00000 -0.00002 -0.00002 2.07525 R18 2.87517 0.00026 0.00000 0.00021 0.00031 2.87548 R19 2.13659 -0.00057 0.00000 -0.00110 -0.00110 2.13548 R20 2.11230 -0.00005 0.00000 0.00015 0.00015 2.11245 R21 2.81415 0.00041 0.00000 0.00018 0.00017 2.81431 R22 2.11963 -0.00012 0.00000 -0.00077 -0.00077 2.11885 R23 2.12402 -0.00001 0.00000 0.00023 0.00023 2.12424 R24 2.07604 0.00002 0.00000 -0.00013 -0.00013 2.07592 A1 1.89041 -0.00025 0.00000 0.00015 0.00014 1.89056 A2 2.35020 0.00014 0.00000 -0.00061 -0.00061 2.34959 A3 2.04252 0.00012 0.00000 0.00048 0.00048 2.04300 A4 1.88296 0.00060 0.00000 -0.00011 -0.00011 1.88285 A5 2.12258 -0.00024 0.00000 0.00006 0.00006 2.12264 A6 2.27761 -0.00036 0.00000 0.00000 0.00000 2.27760 A7 1.88506 -0.00069 0.00000 0.00001 0.00000 1.88506 A8 2.26165 0.00154 0.00000 0.00038 0.00038 2.26203 A9 2.13307 -0.00056 0.00000 0.00002 0.00002 2.13309 A10 1.88996 0.00021 0.00000 0.00005 0.00004 1.89000 A11 2.35234 -0.00019 0.00000 -0.00020 -0.00020 2.35214 A12 2.04088 -0.00002 0.00000 0.00015 0.00016 2.04104 A13 1.87613 0.00015 0.00000 0.00003 0.00003 1.87616 A14 1.11577 0.02192 0.00000 -0.04137 -0.04137 1.07440 A15 2.60274 -0.00131 0.00000 0.03298 0.03204 2.63478 A16 1.03074 0.00270 0.00000 -0.03377 -0.03249 0.99825 A17 1.24461 -0.00014 0.00000 0.01051 0.01021 1.25481 A18 2.10178 -0.00228 0.00000 0.00002 0.00062 2.10240 A19 2.05378 0.00067 0.00000 -0.00033 -0.00084 2.05294 A20 2.12759 0.00162 0.00000 0.00026 0.00013 2.12773 A21 2.08334 0.00128 0.00000 -0.00094 -0.00133 2.08201 A22 2.05449 -0.00043 0.00000 0.00061 0.00079 2.05528 A23 2.14490 -0.00085 0.00000 0.00055 0.00073 2.14563 A24 2.09111 0.00022 0.00000 0.00122 0.00116 2.09226 A25 2.14159 -0.00017 0.00000 -0.00048 -0.00045 2.14115 A26 2.05048 -0.00005 0.00000 -0.00074 -0.00071 2.04977 A27 1.93817 0.00031 0.00000 -0.00147 -0.00139 1.93678 A28 1.87675 -0.00014 0.00000 0.00197 0.00196 1.87870 A29 1.95475 -0.00042 0.00000 -0.00135 -0.00139 1.95336 A30 1.88004 0.00063 0.00000 0.00150 0.00146 1.88150 A31 1.93307 -0.00023 0.00000 -0.00118 -0.00120 1.93187 A32 1.87755 -0.00010 0.00000 0.00084 0.00086 1.87841 A33 1.93188 0.00007 0.00000 -0.00305 -0.00312 1.92876 A34 1.90450 0.00019 0.00000 0.00308 0.00315 1.90765 A35 1.92393 -0.00020 0.00000 -0.00230 -0.00234 1.92159 A36 1.92848 -0.00002 0.00000 0.00265 0.00266 1.93114 A37 1.89042 0.00016 0.00000 -0.00016 -0.00014 1.89027 A38 1.88407 -0.00021 0.00000 -0.00019 -0.00019 1.88388 A39 2.10379 0.00068 0.00000 -0.00208 -0.00249 2.10129 A40 2.13401 0.00013 0.00000 0.00080 0.00100 2.13501 A41 2.04490 -0.00082 0.00000 0.00148 0.00167 2.04657 D1 -0.01160 0.00066 0.00000 -0.00074 -0.00074 -0.01235 D2 3.13877 0.00105 0.00000 0.00392 0.00392 -3.14049 D3 3.14156 -0.00040 0.00000 -0.00270 -0.00270 3.13886 D4 0.00875 -0.00001 0.00000 0.00196 0.00196 0.01071 D5 0.02021 -0.00056 0.00000 -0.00372 -0.00372 0.01649 D6 -3.13062 0.00029 0.00000 -0.00216 -0.00216 -3.13279 D7 -0.00144 -0.00048 0.00000 0.00463 0.00463 0.00319 D8 3.05156 0.00323 0.00000 0.00995 0.00995 3.06151 D9 3.13032 -0.00091 0.00000 -0.00059 -0.00059 3.12973 D10 -0.09987 0.00280 0.00000 0.00473 0.00474 -0.09514 D11 0.01404 0.00015 0.00000 -0.00707 -0.00707 0.00697 D12 -3.12640 0.00180 0.00000 -0.00801 -0.00801 -3.13441 D13 -3.04686 -0.00336 0.00000 -0.01195 -0.01195 -3.05881 D14 0.09589 -0.00171 0.00000 -0.01289 -0.01289 0.08300 D15 -1.49248 0.00001 0.00000 -0.01691 -0.01691 -1.50940 D16 1.54949 0.00419 0.00000 -0.01092 -0.01092 1.53857 D17 -0.02105 0.00026 0.00000 0.00647 0.00647 -0.01459 D18 3.11962 -0.00105 0.00000 0.00721 0.00721 3.12683 D19 -0.40901 -0.00096 0.00000 -0.08404 -0.08465 -0.49366 D20 -2.12817 -0.00123 0.00000 -0.01824 -0.01787 -2.14604 D21 1.56201 -0.00032 0.00000 -0.05590 -0.05567 1.50634 D22 -1.09301 -0.00130 0.00000 0.06288 0.06302 -1.02999 D23 2.08012 -0.00120 0.00000 0.05523 0.05537 2.13549 D24 0.29701 0.00000 0.00000 0.00596 0.00596 0.30297 D25 -2.81305 0.00010 0.00000 -0.00168 -0.00169 -2.81473 D26 -2.83670 -0.00113 0.00000 0.01405 0.01402 -2.82268 D27 0.33643 -0.00102 0.00000 0.00641 0.00637 0.34280 D28 2.46243 -0.00017 0.00000 0.04676 0.04708 2.50951 D29 -0.71381 -0.00035 0.00000 0.05378 0.05409 -0.65972 D30 -0.04990 0.00042 0.00000 0.01377 0.01370 -0.03621 D31 3.05705 0.00024 0.00000 0.02079 0.02070 3.07775 D32 3.08346 0.00159 0.00000 0.00533 0.00528 3.08874 D33 -0.09277 0.00141 0.00000 0.01235 0.01228 -0.08049 D34 0.08322 -0.00061 0.00000 -0.01661 -0.01656 0.06666 D35 -3.05847 -0.00083 0.00000 -0.01385 -0.01381 -3.07229 D36 -3.09162 -0.00071 0.00000 -0.00855 -0.00850 -3.10012 D37 0.04987 -0.00093 0.00000 -0.00579 -0.00575 0.04412 D38 -0.64668 0.00047 0.00000 0.00839 0.00840 -0.63828 D39 1.40610 0.00131 0.00000 0.01056 0.01057 1.41667 D40 -2.81795 0.00086 0.00000 0.01205 0.01204 -2.80591 D41 2.49500 0.00068 0.00000 0.00577 0.00580 2.50080 D42 -1.73540 0.00153 0.00000 0.00794 0.00796 -1.72743 D43 0.32373 0.00107 0.00000 0.00943 0.00944 0.33317 D44 0.82649 -0.00022 0.00000 0.00963 0.00962 0.83611 D45 2.95236 -0.00008 0.00000 0.01300 0.01301 2.96537 D46 -1.26461 -0.00034 0.00000 0.01327 0.01329 -1.25132 D47 -1.22429 -0.00060 0.00000 0.00717 0.00716 -1.21713 D48 0.90158 -0.00046 0.00000 0.01054 0.01054 0.91213 D49 2.96780 -0.00072 0.00000 0.01082 0.01083 2.97862 D50 3.00999 -0.00072 0.00000 0.00593 0.00593 3.01592 D51 -1.14732 -0.00058 0.00000 0.00930 0.00931 -1.13801 D52 0.91889 -0.00084 0.00000 0.00957 0.00959 0.92849 D53 -0.51586 0.00012 0.00000 -0.02079 -0.02071 -0.53657 D54 2.65865 0.00027 0.00000 -0.02745 -0.02736 2.63129 D55 -2.62758 -0.00015 0.00000 -0.02440 -0.02437 -2.65195 D56 0.54693 0.00000 0.00000 -0.03106 -0.03102 0.51591 D57 1.59523 0.00002 0.00000 -0.02560 -0.02558 1.56965 D58 -1.51345 0.00018 0.00000 -0.03226 -0.03223 -1.54567 Item Value Threshold Converged? Maximum Force 0.021916 0.000450 NO RMS Force 0.002263 0.000300 NO Maximum Displacement 0.213244 0.001800 NO RMS Displacement 0.060101 0.001200 NO Predicted change in Energy=-2.747127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219833 -0.919768 6.266669 2 6 0 -1.197440 -1.132396 6.706266 3 6 0 -1.591476 -0.032281 7.380290 4 6 0 -0.446544 0.934836 7.398436 5 8 0 0.630801 0.357554 6.698517 6 1 0 -1.731837 -2.056232 6.485045 7 1 0 -2.568257 0.216489 7.792800 8 8 0 -0.269688 2.045132 7.864687 9 8 0 1.030131 -1.581062 5.645459 10 6 0 -1.878406 1.066131 4.243080 11 6 0 -0.956230 1.417183 3.177875 12 6 0 -0.209108 2.530484 3.294098 13 6 0 -0.272386 3.339793 4.543622 14 6 0 -1.685456 3.361037 5.107681 15 6 0 -2.250091 1.983688 5.152657 16 1 0 -2.241325 0.029902 4.281780 17 1 0 -0.920389 0.763511 2.296381 18 1 0 0.458323 2.882622 2.496274 19 1 0 0.396978 2.843832 5.307158 20 1 0 -1.668517 3.815043 6.132762 21 1 0 -2.990066 1.768561 5.935548 22 1 0 -2.350638 3.994293 4.459512 23 1 0 0.105874 4.379941 4.386708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499039 0.000000 3 C 2.304046 1.349009 0.000000 4 C 2.272556 2.305730 1.498838 0.000000 5 O 1.409588 2.358490 2.356969 1.408480 0.000000 6 H 2.268976 1.089951 2.217553 3.381235 3.384375 7 H 3.375441 2.208888 1.089106 2.274469 3.383981 8 O 3.403516 3.507042 2.509463 1.217137 2.240257 9 O 1.216469 2.507726 3.504453 3.403417 2.242014 10 C 3.527225 3.371131 3.336304 3.467526 3.581533 11 C 4.047853 4.359826 4.490521 4.278501 4.004548 12 C 4.574321 5.102586 5.017537 4.409995 4.125184 13 C 4.621151 5.053042 4.599736 3.736858 3.788545 14 C 4.826870 4.794223 4.085118 3.559342 4.112994 15 C 3.971348 3.637547 3.075752 3.065353 3.651511 16 H 3.301357 2.884227 3.166534 3.708597 3.767902 17 H 4.460574 4.808150 5.189391 5.126875 4.685061 18 H 5.360123 6.048632 6.045820 5.351994 4.905564 19 H 3.888024 4.506668 4.064954 2.954528 2.858694 20 H 5.099238 5.002796 4.045264 3.375017 4.190605 21 H 4.200024 3.496150 2.699327 3.050351 3.960271 22 H 5.832764 5.714955 5.031955 4.650067 5.208454 23 H 5.624424 6.120852 5.595554 4.609166 4.669004 6 7 8 9 10 6 H 0.000000 7 H 2.752287 0.000000 8 O 4.567546 2.938115 0.000000 9 O 2.925604 4.559678 4.445648 0.000000 10 C 3.846692 3.714606 4.081967 4.175391 0.000000 11 C 4.858349 5.033670 4.778270 4.361660 1.452002 12 C 5.791270 5.581978 4.596686 4.895858 2.414840 13 C 5.917450 5.057985 3.564495 5.208206 2.799851 14 C 5.589820 4.228165 3.367059 5.664624 2.459951 15 C 4.285417 3.192895 3.358701 4.869307 1.344393 16 H 3.076672 3.531142 4.559136 3.893232 1.098626 17 H 5.114128 5.764141 5.750825 4.529666 2.190665 18 H 6.715606 6.657450 5.481901 5.492613 3.436753 19 H 5.470823 4.676961 2.761035 4.482747 3.077313 20 H 5.882175 4.063846 2.844094 6.052943 3.342375 21 H 4.063758 2.456875 3.346419 5.240812 2.143279 22 H 6.410503 5.042814 4.441261 6.627266 2.973883 23 H 7.014593 6.007226 4.205795 6.162163 3.865143 11 12 13 14 15 11 C 0.000000 12 C 1.345785 0.000000 13 C 2.455471 1.490066 0.000000 14 C 2.834518 2.481634 1.521638 0.000000 15 C 2.427915 2.814044 2.474118 1.489270 0.000000 16 H 2.189664 3.370213 3.860138 3.476718 2.139108 17 H 1.098000 2.150245 3.479545 3.903317 3.378647 18 H 2.147801 1.098174 2.221390 3.412348 3.898712 19 H 2.898335 2.125544 1.130050 2.154953 2.787596 20 H 3.871491 3.440637 2.168043 1.121249 2.157010 21 H 3.444520 3.910437 3.433950 2.218862 1.098527 22 H 3.198197 2.843779 2.180499 1.124101 2.129106 23 H 3.371539 2.171060 1.117859 2.183307 3.446632 16 17 18 19 20 16 H 0.000000 17 H 2.494968 0.000000 18 H 4.314411 2.536028 0.000000 19 H 3.991272 3.889470 2.811821 0.000000 20 H 4.252239 4.958766 4.314731 2.427167 0.000000 21 H 2.513662 4.305488 4.996111 3.608760 2.444069 22 H 3.969879 4.142789 3.602829 3.097008 1.815816 23 H 4.944006 4.301308 2.437196 1.814276 2.552700 21 22 23 21 H 0.000000 22 H 2.746167 0.000000 23 H 4.336249 2.487665 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.090693 -0.838259 0.276605 2 6 0 -2.230960 -0.247320 -1.093882 3 6 0 -1.708929 0.996233 -1.064111 4 6 0 -1.207484 1.255103 0.324432 5 8 0 -1.450006 0.106834 1.103199 6 1 0 -2.700969 -0.798366 -1.908395 7 1 0 -1.566852 1.709173 -1.875087 8 8 0 -0.668628 2.194502 0.879939 9 8 0 -2.391046 -1.902772 0.782961 10 6 0 1.088938 -0.811613 -1.250011 11 6 0 1.814225 -1.696484 -0.355992 12 6 0 2.450311 -1.177895 0.710590 13 6 0 2.333539 0.277244 1.009309 14 6 0 2.297678 1.095275 -0.273236 15 6 0 1.323553 0.512086 -1.237030 16 1 0 0.340525 -1.262222 -1.916200 17 1 0 1.834601 -2.766583 -0.601097 18 1 0 3.067069 -1.785375 1.386285 19 1 0 1.354104 0.438467 1.549426 20 1 0 2.025969 2.155372 -0.029174 21 1 0 0.836238 1.201967 -1.939418 22 1 0 3.312538 1.100485 -0.756594 23 1 0 3.153155 0.632353 1.681423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1788887 0.6524397 0.5619055 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 450.1862481207 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.003901 -0.008947 -0.014343 Ang= 1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.869702441503E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9981 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 -0.000812797 -0.000122606 -0.000110678 2 6 0.003240014 -0.000980643 0.002306251 3 6 -0.000579204 0.000707260 -0.003918743 4 6 -0.000212966 -0.000872361 0.000755063 5 8 0.000514804 -0.001082452 0.001570582 6 1 -0.000320527 0.000212234 -0.000574956 7 1 0.000393547 -0.000017826 0.003429426 8 8 0.000124359 0.000082109 0.000623621 9 8 0.000268606 -0.000252067 0.000230881 10 6 -0.001553726 -0.001949285 -0.000844143 11 6 0.001428401 0.002201590 0.000428760 12 6 -0.001783468 0.001980971 -0.000304772 13 6 -0.000101012 -0.002656607 -0.000078988 14 6 -0.000634341 -0.000025891 -0.000088416 15 6 -0.000156660 0.002213524 -0.001626839 16 1 -0.002165346 -0.000444419 -0.001901598 17 1 0.000340474 -0.000191419 -0.000147448 18 1 0.001852586 -0.001525983 0.001139857 19 1 0.001138312 0.001769080 -0.000674000 20 1 -0.000009786 -0.000560756 0.000127418 21 1 0.000096655 0.000365399 0.000233277 22 1 0.000181628 0.000937903 0.000738685 23 1 -0.001249553 0.000212245 -0.001313241 ------------------------------------------------------------------- Cartesian Forces: Max 0.003918743 RMS 0.001286032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020472187 RMS 0.002124012 Search for a saddle point. Step number 125 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 114 115 116 117 118 120 124 125 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00116 0.00328 0.00484 0.00973 0.01316 Eigenvalues --- 0.01588 0.01941 0.02183 0.02747 0.02946 Eigenvalues --- 0.03686 0.03769 0.04032 0.04648 0.04700 Eigenvalues --- 0.05083 0.05620 0.06203 0.06701 0.07418 Eigenvalues --- 0.07945 0.08556 0.08852 0.10163 0.11062 Eigenvalues --- 0.12078 0.12368 0.13036 0.13891 0.15133 Eigenvalues --- 0.16134 0.17756 0.20472 0.22065 0.23455 Eigenvalues --- 0.25069 0.29308 0.31481 0.31726 0.32245 Eigenvalues --- 0.32796 0.33053 0.35734 0.36087 0.36244 Eigenvalues --- 0.36381 0.37192 0.38017 0.39319 0.41151 Eigenvalues --- 0.41518 0.43727 0.45947 0.49264 0.55638 Eigenvalues --- 0.64020 0.74627 0.77774 0.84110 1.18494 Eigenvalues --- 1.20111 1.91292 8.64928 Eigenvectors required to have negative eigenvalues: R10 D19 D21 D22 D23 1 -0.75240 0.31634 0.22567 -0.20822 -0.19211 D29 D28 A14 A15 A16 1 -0.18730 -0.17388 0.13442 -0.13291 0.09975 RFO step: Lambda0=1.281920237D-03 Lambda=-4.79409664D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.110 Iteration 1 RMS(Cart)= 0.05461068 RMS(Int)= 0.00854322 Iteration 2 RMS(Cart)= 0.01738717 RMS(Int)= 0.00024088 Iteration 3 RMS(Cart)= 0.00007468 RMS(Int)= 0.00023965 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00023965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83277 -0.00089 0.00000 0.00006 0.00006 2.83284 R2 2.66374 -0.00026 0.00000 -0.00036 -0.00036 2.66338 R3 2.29879 0.00020 0.00000 0.00001 0.00001 2.29881 R4 2.54926 0.00077 0.00000 -0.00014 -0.00014 2.54912 R5 2.05971 0.00009 0.00000 0.00011 0.00011 2.05982 R6 2.83239 -0.00051 0.00000 0.00007 0.00007 2.83246 R7 2.05811 0.00219 0.00000 -0.00002 -0.00002 2.05809 R8 2.66164 0.00019 0.00000 0.00004 0.00004 2.66168 R9 2.30006 0.00033 0.00000 -0.00018 -0.00018 2.29988 R10 7.01959 0.00417 0.00000 0.29225 0.29225 7.31184 R11 2.74389 0.00185 0.00000 0.00047 0.00029 2.74418 R12 2.54053 0.00164 0.00000 -0.00006 -0.00024 2.54029 R13 2.07610 0.00107 0.00000 0.00006 0.00006 2.07616 R14 2.54317 -0.00055 0.00000 -0.00014 -0.00012 2.54304 R15 2.07492 0.00024 0.00000 0.00003 0.00003 2.07495 R16 2.81582 -0.00195 0.00000 0.00024 0.00045 2.81627 R17 2.07525 -0.00019 0.00000 0.00003 0.00003 2.07528 R18 2.87548 0.00019 0.00000 0.00001 0.00014 2.87561 R19 2.13548 -0.00056 0.00000 -0.00134 -0.00134 2.13415 R20 2.11245 -0.00004 0.00000 0.00035 0.00035 2.11279 R21 2.81431 0.00035 0.00000 -0.00007 -0.00007 2.81424 R22 2.11885 -0.00011 0.00000 -0.00066 -0.00066 2.11820 R23 2.12424 -0.00001 0.00000 0.00033 0.00033 2.12457 R24 2.07592 0.00003 0.00000 -0.00002 -0.00002 2.07590 A1 1.89056 -0.00028 0.00000 0.00003 0.00003 1.89058 A2 2.34959 0.00016 0.00000 -0.00047 -0.00047 2.34912 A3 2.04300 0.00012 0.00000 0.00046 0.00046 2.04346 A4 1.88285 0.00060 0.00000 0.00002 0.00002 1.88286 A5 2.12264 -0.00025 0.00000 0.00022 0.00022 2.12286 A6 2.27760 -0.00035 0.00000 -0.00028 -0.00028 2.27732 A7 1.88506 -0.00064 0.00000 -0.00002 -0.00003 1.88503 A8 2.26203 0.00150 0.00000 0.00056 0.00055 2.26258 A9 2.13309 -0.00060 0.00000 0.00002 0.00001 2.13310 A10 1.89000 0.00017 0.00000 -0.00004 -0.00005 1.88995 A11 2.35214 -0.00021 0.00000 -0.00034 -0.00034 2.35180 A12 2.04104 0.00004 0.00000 0.00039 0.00039 2.04143 A13 1.87616 0.00017 0.00000 0.00012 0.00010 1.87626 A14 1.07440 0.02047 0.00000 -0.03888 -0.03888 1.03552 A15 2.63478 -0.00139 0.00000 0.03135 0.03009 2.66487 A16 0.99825 0.00258 0.00000 -0.03699 -0.03548 0.96277 A17 1.25481 -0.00003 0.00000 0.01700 0.01651 1.27132 A18 2.10240 -0.00241 0.00000 -0.00050 0.00026 2.10266 A19 2.05294 0.00072 0.00000 -0.00082 -0.00151 2.05144 A20 2.12773 0.00170 0.00000 0.00124 0.00115 2.12888 A21 2.08201 0.00138 0.00000 -0.00041 -0.00085 2.08115 A22 2.05528 -0.00048 0.00000 0.00033 0.00054 2.05582 A23 2.14563 -0.00090 0.00000 0.00023 0.00044 2.14608 A24 2.09226 0.00018 0.00000 0.00136 0.00130 2.09357 A25 2.14115 -0.00013 0.00000 -0.00068 -0.00065 2.14049 A26 2.04977 -0.00005 0.00000 -0.00068 -0.00065 2.04912 A27 1.93678 0.00024 0.00000 -0.00120 -0.00107 1.93571 A28 1.87870 -0.00016 0.00000 0.00176 0.00173 1.88044 A29 1.95336 -0.00038 0.00000 -0.00159 -0.00165 1.95171 A30 1.88150 0.00066 0.00000 0.00273 0.00268 1.88418 A31 1.93187 -0.00021 0.00000 -0.00154 -0.00157 1.93030 A32 1.87841 -0.00012 0.00000 0.00018 0.00020 1.87861 A33 1.92876 0.00020 0.00000 -0.00159 -0.00164 1.92712 A34 1.90765 0.00013 0.00000 0.00279 0.00286 1.91052 A35 1.92159 -0.00019 0.00000 -0.00236 -0.00241 1.91918 A36 1.93114 -0.00008 0.00000 0.00219 0.00219 1.93333 A37 1.89027 0.00011 0.00000 -0.00041 -0.00038 1.88989 A38 1.88388 -0.00018 0.00000 -0.00067 -0.00067 1.88321 A39 2.10129 0.00070 0.00000 -0.00161 -0.00206 2.09923 A40 2.13501 0.00011 0.00000 0.00085 0.00107 2.13608 A41 2.04657 -0.00081 0.00000 0.00090 0.00112 2.04769 D1 -0.01235 0.00066 0.00000 0.00015 0.00015 -0.01220 D2 -3.14049 0.00097 0.00000 0.00286 0.00286 -3.13763 D3 3.13886 -0.00036 0.00000 -0.00213 -0.00213 3.13673 D4 0.01071 -0.00005 0.00000 0.00058 0.00058 0.01129 D5 0.01649 -0.00055 0.00000 -0.00511 -0.00511 0.01138 D6 -3.13279 0.00027 0.00000 -0.00330 -0.00330 -3.13608 D7 0.00319 -0.00048 0.00000 0.00459 0.00459 0.00778 D8 3.06151 0.00306 0.00000 0.01225 0.01225 3.07377 D9 3.12973 -0.00083 0.00000 0.00156 0.00156 3.13129 D10 -0.09514 0.00272 0.00000 0.00922 0.00922 -0.08592 D11 0.00697 0.00016 0.00000 -0.00791 -0.00791 -0.00094 D12 -3.13441 0.00172 0.00000 -0.01026 -0.01026 3.13851 D13 -3.05881 -0.00319 0.00000 -0.01492 -0.01491 -3.07372 D14 0.08300 -0.00163 0.00000 -0.01727 -0.01727 0.06573 D15 -1.50940 -0.00008 0.00000 -0.01040 -0.01040 -1.51979 D16 1.53857 0.00392 0.00000 -0.00178 -0.00178 1.53678 D17 -0.01459 0.00025 0.00000 0.00784 0.00784 -0.00674 D18 3.12683 -0.00099 0.00000 0.00972 0.00972 3.13655 D19 -0.49366 -0.00092 0.00000 -0.10892 -0.10963 -0.60328 D20 -2.14604 -0.00104 0.00000 -0.02730 -0.02694 -2.17298 D21 1.50634 -0.00010 0.00000 -0.06494 -0.06459 1.44175 D22 -1.02999 -0.00112 0.00000 0.07605 0.07620 -0.95379 D23 2.13549 -0.00098 0.00000 0.06950 0.06964 2.20513 D24 0.30297 -0.00014 0.00000 0.00402 0.00402 0.30699 D25 -2.81473 0.00000 0.00000 -0.00254 -0.00254 -2.81727 D26 -2.82268 -0.00116 0.00000 0.00958 0.00955 -2.81313 D27 0.34280 -0.00102 0.00000 0.00303 0.00299 0.34580 D28 2.50951 -0.00035 0.00000 0.04519 0.04556 2.55507 D29 -0.65972 -0.00052 0.00000 0.05144 0.05180 -0.60792 D30 -0.03621 0.00037 0.00000 0.01122 0.01113 -0.02507 D31 3.07775 0.00020 0.00000 0.01747 0.01738 3.09512 D32 3.08874 0.00143 0.00000 0.00540 0.00533 3.09407 D33 -0.08049 0.00126 0.00000 0.01165 0.01157 -0.06892 D34 0.06666 -0.00039 0.00000 -0.01349 -0.01343 0.05323 D35 -3.07229 -0.00072 0.00000 -0.01308 -0.01304 -3.08532 D36 -3.10012 -0.00053 0.00000 -0.00658 -0.00651 -3.10664 D37 0.04412 -0.00086 0.00000 -0.00616 -0.00612 0.03800 D38 -0.63828 0.00035 0.00000 0.00833 0.00835 -0.62993 D39 1.41667 0.00119 0.00000 0.01201 0.01203 1.42870 D40 -2.80591 0.00072 0.00000 0.01242 0.01241 -2.79351 D41 2.50080 0.00067 0.00000 0.00794 0.00797 2.50878 D42 -1.72743 0.00151 0.00000 0.01162 0.01166 -1.71578 D43 0.33317 0.00104 0.00000 0.01203 0.01203 0.34520 D44 0.83611 -0.00023 0.00000 0.00587 0.00586 0.84198 D45 2.96537 -0.00012 0.00000 0.00941 0.00943 2.97480 D46 -1.25132 -0.00037 0.00000 0.00888 0.00890 -1.24242 D47 -1.21713 -0.00057 0.00000 0.00278 0.00276 -1.21437 D48 0.91213 -0.00046 0.00000 0.00632 0.00632 0.91845 D49 2.97862 -0.00071 0.00000 0.00579 0.00580 2.98442 D50 3.01592 -0.00070 0.00000 0.00180 0.00181 3.01773 D51 -1.13801 -0.00059 0.00000 0.00534 0.00537 -1.13264 D52 0.92849 -0.00084 0.00000 0.00481 0.00484 0.93333 D53 -0.53657 0.00021 0.00000 -0.01567 -0.01557 -0.55214 D54 2.63129 0.00036 0.00000 -0.02161 -0.02151 2.60978 D55 -2.65195 -0.00004 0.00000 -0.01958 -0.01954 -2.67149 D56 0.51591 0.00011 0.00000 -0.02552 -0.02548 0.49043 D57 1.56965 0.00016 0.00000 -0.01978 -0.01976 1.54989 D58 -1.54567 0.00031 0.00000 -0.02573 -0.02569 -1.57137 Item Value Threshold Converged? Maximum Force 0.020472 0.000450 NO RMS Force 0.002124 0.000300 NO Maximum Displacement 0.212271 0.001800 NO RMS Displacement 0.065441 0.001200 NO Predicted change in Energy=-2.987071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163860 -0.960233 6.293271 2 6 0 -1.245011 -1.151739 6.768273 3 6 0 -1.603251 -0.048851 7.457428 4 6 0 -0.444541 0.901867 7.445108 5 8 0 0.607008 0.307626 6.720539 6 1 0 -1.799558 -2.066453 6.558766 7 1 0 -2.561789 0.209781 7.905129 8 8 0 -0.241652 2.011312 7.902454 9 8 0 0.947060 -1.632751 5.649741 10 6 0 -1.816869 1.063796 4.205545 11 6 0 -0.929954 1.460348 3.126247 12 6 0 -0.212618 2.592495 3.247223 13 6 0 -0.282572 3.386728 4.506313 14 6 0 -1.686465 3.352887 5.092434 15 6 0 -2.196917 1.954605 5.137782 16 1 0 -2.141096 0.014542 4.237041 17 1 0 -0.891070 0.820907 2.234483 18 1 0 0.435128 2.971814 2.445620 19 1 0 0.418047 2.910363 5.253053 20 1 0 -1.674030 3.804987 6.118042 21 1 0 -2.899869 1.700288 5.942718 22 1 0 -2.383464 3.962278 4.454600 23 1 0 0.053709 4.441699 4.351497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499072 0.000000 3 C 2.304030 1.348937 0.000000 4 C 2.272508 2.305678 1.498874 0.000000 5 O 1.409398 2.358388 2.356973 1.408502 0.000000 6 H 2.269189 1.090009 2.217396 3.381212 3.384373 7 H 3.375823 2.209091 1.089093 2.274498 3.384391 8 O 3.403525 3.506848 2.509237 1.217045 2.240467 9 O 1.216476 2.507521 3.504362 3.403554 2.242165 10 C 3.518321 3.435578 3.443597 3.521970 3.573817 11 C 4.133483 4.492951 4.635745 4.381790 4.075531 12 C 4.694893 5.242415 5.161046 4.531474 4.237492 13 C 4.721079 5.161437 4.717677 3.851920 3.895513 14 C 4.844452 4.826486 4.143904 3.617313 4.145402 15 C 3.924882 3.635106 3.122024 3.082666 3.616581 16 H 3.238995 2.927510 3.265606 3.735952 3.715607 17 H 4.556216 4.957001 5.342550 5.230350 4.757352 18 H 5.508085 6.205794 6.196581 5.482096 5.040077 19 H 4.015990 4.643525 4.207358 3.095678 2.993904 20 H 5.110368 5.017568 4.080568 3.420651 4.218729 21 H 4.072799 3.399140 2.652368 2.987187 3.852623 22 H 5.839579 5.727332 5.070983 4.697732 5.237737 23 H 5.741384 6.230090 5.705906 4.727483 4.796776 6 7 8 9 10 6 H 0.000000 7 H 2.752259 0.000000 8 O 4.567355 2.937441 0.000000 9 O 2.925463 4.560013 4.446003 0.000000 10 C 3.916172 3.869260 4.128708 4.122666 0.000000 11 C 4.997671 5.202357 4.856899 4.411175 1.452155 12 C 5.932157 5.735157 4.691460 4.996964 2.414316 13 C 6.020879 5.180712 3.664317 5.292881 2.800097 14 C 5.615350 4.307733 3.432714 5.665918 2.458356 15 C 4.283222 3.291771 3.386693 4.797480 1.344264 16 H 3.136494 3.697292 4.585872 3.774388 1.098658 17 H 5.278411 5.943148 5.827925 4.589461 2.191161 18 H 6.877203 6.812971 5.581902 5.632982 3.436475 19 H 5.602799 4.817269 2.874512 4.590980 3.082521 20 H 5.889295 4.111849 2.907422 6.054619 3.345471 21 H 3.972220 2.487362 3.317141 5.098416 2.143778 22 H 6.412025 5.100901 4.503480 6.620054 2.963825 23 H 7.117772 6.113777 4.313156 6.275544 3.864013 11 12 13 14 15 11 C 0.000000 12 C 1.345720 0.000000 13 C 2.456547 1.490304 0.000000 14 C 2.831943 2.480973 1.521710 0.000000 15 C 2.428118 2.813994 2.472741 1.489231 0.000000 16 H 2.188854 3.368176 3.859826 3.476051 2.139695 17 H 1.098017 2.150457 3.480649 3.900188 3.379298 18 H 2.147378 1.098191 2.221193 3.413502 3.900014 19 H 2.905677 2.126531 1.129341 2.156525 2.786539 20 H 3.873217 3.442014 2.169969 1.120902 2.158294 21 H 3.445380 3.909354 3.428934 2.219553 1.098518 22 H 3.183845 2.836660 2.178918 1.124277 2.128918 23 H 3.370057 2.170232 1.118042 2.182362 3.445170 16 17 18 19 20 16 H 0.000000 17 H 2.494600 0.000000 18 H 4.311795 2.535702 0.000000 19 H 3.995907 3.897613 2.808158 0.000000 20 H 4.257204 4.959818 4.316179 2.434203 0.000000 21 H 2.515315 4.308085 4.996867 3.598401 2.441962 22 H 3.961148 4.126061 3.600206 3.097180 1.815235 23 H 4.942670 4.299360 2.436885 1.813984 2.551698 21 22 23 21 H 0.000000 22 H 2.756405 0.000000 23 H 4.332544 2.486018 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086408 -0.880581 0.286562 2 6 0 -2.281798 -0.286136 -1.075670 3 6 0 -1.809266 0.977026 -1.047996 4 6 0 -1.280654 1.243861 0.328955 5 8 0 -1.465243 0.083518 1.105749 6 1 0 -2.750424 -0.848822 -1.883069 7 1 0 -1.723755 1.704612 -1.853867 8 8 0 -0.756790 2.196560 0.875881 9 8 0 -2.334156 -1.959362 0.791208 10 6 0 1.104773 -0.851968 -1.194697 11 6 0 1.924872 -1.672041 -0.320814 12 6 0 2.585793 -1.090526 0.697019 13 6 0 2.417107 0.367099 0.957557 14 6 0 2.271560 1.138488 -0.346044 15 6 0 1.267936 0.481918 -1.228917 16 1 0 0.342941 -1.360672 -1.801228 17 1 0 1.987644 -2.746639 -0.537472 18 1 0 3.261382 -1.647626 1.359774 19 1 0 1.465594 0.502841 1.550524 20 1 0 1.973613 2.195820 -0.123119 21 1 0 0.695128 1.127555 -1.908465 22 1 0 3.255772 1.163954 -0.888884 23 1 0 3.258138 0.780398 1.567366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1834973 0.6354683 0.5447506 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 448.4279947440 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.008077 -0.006633 -0.014208 Ang= 2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.872945258811E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9981 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 -0.000786284 -0.000109567 -0.000092924 2 6 0.003181142 -0.001066279 0.002256508 3 6 -0.000705036 0.000818821 -0.003807990 4 6 -0.000225047 -0.000855485 0.000696007 5 8 0.000480008 -0.001056846 0.001430718 6 1 -0.000309661 0.000215406 -0.000565765 7 1 0.000377485 0.000087775 0.003096037 8 8 0.000114725 0.000048865 0.000665041 9 8 0.000264130 -0.000240125 0.000210969 10 6 -0.001405701 -0.002339401 -0.000715910 11 6 0.001476892 0.002192809 0.000722623 12 6 -0.001850544 0.002000280 -0.000353693 13 6 -0.000015992 -0.002488285 -0.000182640 14 6 -0.000515026 -0.000077514 -0.000096169 15 6 0.000015075 0.002176415 -0.001520396 16 1 -0.002160931 -0.000468129 -0.001737564 17 1 0.000386594 -0.000181241 -0.000095176 18 1 0.001778020 -0.001362679 0.001041201 19 1 0.001024495 0.001789869 -0.000706756 20 1 0.000137566 -0.000616097 0.000156479 21 1 -0.000160908 0.000434984 0.000022992 22 1 0.000090043 0.000944145 0.000815259 23 1 -0.001191046 0.000152280 -0.001238850 ------------------------------------------------------------------- Cartesian Forces: Max 0.003807990 RMS 0.001256037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019576171 RMS 0.002035348 Search for a saddle point. Step number 126 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 115 116 117 125 126 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00071 0.00338 0.00491 0.00976 0.01313 Eigenvalues --- 0.01590 0.01935 0.02182 0.02735 0.02936 Eigenvalues --- 0.03679 0.03763 0.04029 0.04645 0.04696 Eigenvalues --- 0.05062 0.05615 0.06167 0.06681 0.07379 Eigenvalues --- 0.07944 0.08554 0.08839 0.10157 0.11053 Eigenvalues --- 0.12073 0.12355 0.12964 0.13889 0.15126 Eigenvalues --- 0.16128 0.17755 0.20405 0.22015 0.23446 Eigenvalues --- 0.25069 0.29309 0.31480 0.31699 0.32236 Eigenvalues --- 0.32794 0.33052 0.35719 0.36073 0.36202 Eigenvalues --- 0.36380 0.37175 0.38004 0.39278 0.41145 Eigenvalues --- 0.41498 0.43728 0.45942 0.49261 0.55625 Eigenvalues --- 0.63654 0.74623 0.77742 0.84074 1.18490 Eigenvalues --- 1.20111 1.89884 8.64696 Eigenvectors required to have negative eigenvalues: R10 D19 D21 D22 D23 1 -0.72047 0.37907 0.24820 -0.23711 -0.22478 D29 D28 A15 A14 A16 1 -0.17877 -0.16782 -0.12604 0.12501 0.10114 RFO step: Lambda0=8.379421326D-04 Lambda=-4.70560065D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.139 Iteration 1 RMS(Cart)= 0.06116022 RMS(Int)= 0.00855365 Iteration 2 RMS(Cart)= 0.01750376 RMS(Int)= 0.00026487 Iteration 3 RMS(Cart)= 0.00007312 RMS(Int)= 0.00026374 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83284 -0.00086 0.00000 -0.00022 -0.00022 2.83262 R2 2.66338 -0.00025 0.00000 -0.00032 -0.00032 2.66305 R3 2.29881 0.00019 0.00000 0.00003 0.00003 2.29883 R4 2.54912 0.00075 0.00000 -0.00010 -0.00010 2.54903 R5 2.05982 0.00009 0.00000 0.00009 0.00009 2.05991 R6 2.83246 -0.00059 0.00000 -0.00022 -0.00022 2.83225 R7 2.05809 0.00198 0.00000 0.00038 0.00038 2.05847 R8 2.66168 0.00020 0.00000 0.00002 0.00002 2.66170 R9 2.29988 0.00031 0.00000 -0.00021 -0.00021 2.29967 R10 7.31184 0.00373 0.00000 0.29219 0.29219 7.60403 R11 2.74418 0.00183 0.00000 0.00071 0.00051 2.74468 R12 2.54029 0.00157 0.00000 0.00003 -0.00017 2.54012 R13 2.07616 0.00103 0.00000 0.00009 0.00009 2.07626 R14 2.54304 -0.00043 0.00000 -0.00042 -0.00040 2.54264 R15 2.07495 0.00020 0.00000 0.00018 0.00018 2.07513 R16 2.81627 -0.00198 0.00000 -0.00034 -0.00012 2.81615 R17 2.07528 -0.00018 0.00000 0.00007 0.00007 2.07535 R18 2.87561 0.00015 0.00000 -0.00003 0.00010 2.87572 R19 2.13415 -0.00059 0.00000 -0.00159 -0.00159 2.13256 R20 2.11279 -0.00004 0.00000 0.00051 0.00051 2.11331 R21 2.81424 0.00041 0.00000 -0.00023 -0.00023 2.81401 R22 2.11820 -0.00010 0.00000 -0.00053 -0.00053 2.11767 R23 2.12457 -0.00001 0.00000 0.00042 0.00042 2.12499 R24 2.07590 0.00002 0.00000 0.00006 0.00006 2.07596 A1 1.89058 -0.00028 0.00000 -0.00006 -0.00007 1.89052 A2 2.34912 0.00017 0.00000 -0.00028 -0.00028 2.34884 A3 2.04346 0.00012 0.00000 0.00035 0.00035 2.04381 A4 1.88286 0.00055 0.00000 0.00009 0.00009 1.88296 A5 2.12286 -0.00025 0.00000 0.00043 0.00043 2.12329 A6 2.27732 -0.00030 0.00000 -0.00052 -0.00052 2.27680 A7 1.88503 -0.00058 0.00000 -0.00004 -0.00005 1.88498 A8 2.26258 0.00145 0.00000 0.00073 0.00072 2.26329 A9 2.13310 -0.00064 0.00000 -0.00001 -0.00002 2.13308 A10 1.88995 0.00015 0.00000 -0.00008 -0.00009 1.88986 A11 2.35180 -0.00025 0.00000 -0.00063 -0.00063 2.35117 A12 2.04143 0.00010 0.00000 0.00071 0.00071 2.04214 A13 1.87626 0.00017 0.00000 0.00013 0.00012 1.87638 A14 1.03552 0.01958 0.00000 -0.03384 -0.03384 1.00168 A15 2.66487 -0.00129 0.00000 0.02569 0.02407 2.68894 A16 0.96277 0.00254 0.00000 -0.04043 -0.03893 0.92384 A17 1.27132 -0.00010 0.00000 0.02513 0.02451 1.29583 A18 2.10266 -0.00255 0.00000 -0.00086 -0.00005 2.10261 A19 2.05144 0.00084 0.00000 -0.00142 -0.00219 2.04924 A20 2.12888 0.00172 0.00000 0.00222 0.00219 2.13107 A21 2.08115 0.00154 0.00000 0.00055 0.00010 2.08126 A22 2.05582 -0.00056 0.00000 -0.00019 0.00003 2.05584 A23 2.14608 -0.00098 0.00000 -0.00028 -0.00006 2.14602 A24 2.09357 0.00013 0.00000 0.00174 0.00169 2.09526 A25 2.14049 -0.00008 0.00000 -0.00086 -0.00084 2.13966 A26 2.04912 -0.00005 0.00000 -0.00087 -0.00085 2.04827 A27 1.93571 0.00015 0.00000 -0.00001 0.00013 1.93584 A28 1.88044 -0.00019 0.00000 0.00075 0.00073 1.88116 A29 1.95171 -0.00031 0.00000 -0.00189 -0.00195 1.94975 A30 1.88418 0.00070 0.00000 0.00405 0.00400 1.88819 A31 1.93030 -0.00016 0.00000 -0.00216 -0.00219 1.92810 A32 1.87861 -0.00015 0.00000 -0.00044 -0.00042 1.87819 A33 1.92712 0.00035 0.00000 0.00075 0.00072 1.92785 A34 1.91052 0.00008 0.00000 0.00222 0.00229 1.91281 A35 1.91918 -0.00022 0.00000 -0.00276 -0.00282 1.91636 A36 1.93333 -0.00010 0.00000 0.00147 0.00145 1.93478 A37 1.88989 0.00003 0.00000 -0.00071 -0.00068 1.88921 A38 1.88321 -0.00015 0.00000 -0.00110 -0.00110 1.88211 A39 2.09923 0.00075 0.00000 -0.00057 -0.00103 2.09820 A40 2.13608 0.00005 0.00000 0.00069 0.00091 2.13699 A41 2.04769 -0.00081 0.00000 -0.00002 0.00020 2.04789 D1 -0.01220 0.00065 0.00000 0.00134 0.00134 -0.01086 D2 -3.13763 0.00092 0.00000 0.00146 0.00146 -3.13617 D3 3.13673 -0.00033 0.00000 -0.00112 -0.00112 3.13561 D4 0.01129 -0.00006 0.00000 -0.00100 -0.00099 0.01030 D5 0.01138 -0.00052 0.00000 -0.00644 -0.00644 0.00494 D6 -3.13608 0.00027 0.00000 -0.00448 -0.00448 -3.14056 D7 0.00778 -0.00050 0.00000 0.00404 0.00404 0.01182 D8 3.07377 0.00292 0.00000 0.01454 0.01455 3.08831 D9 3.13129 -0.00080 0.00000 0.00391 0.00391 3.13520 D10 -0.08592 0.00263 0.00000 0.01442 0.01442 -0.07150 D11 -0.00094 0.00020 0.00000 -0.00816 -0.00816 -0.00910 D12 3.13851 0.00170 0.00000 -0.01188 -0.01188 3.12663 D13 -3.07372 -0.00303 0.00000 -0.01776 -0.01775 -3.09148 D14 0.06573 -0.00153 0.00000 -0.02148 -0.02148 0.04426 D15 -1.51979 -0.00014 0.00000 -0.00252 -0.00253 -1.52232 D16 1.53678 0.00373 0.00000 0.00929 0.00929 1.54607 D17 -0.00674 0.00022 0.00000 0.00884 0.00884 0.00209 D18 3.13655 -0.00098 0.00000 0.01180 0.01181 -3.13483 D19 -0.60328 -0.00094 0.00000 -0.13634 -0.13707 -0.74035 D20 -2.17298 -0.00093 0.00000 -0.03813 -0.03783 -2.21081 D21 1.44175 -0.00007 0.00000 -0.07223 -0.07181 1.36995 D22 -0.95379 -0.00110 0.00000 0.09030 0.09040 -0.86339 D23 2.20513 -0.00089 0.00000 0.08507 0.08517 2.29030 D24 0.30699 -0.00026 0.00000 0.00055 0.00059 0.30757 D25 -2.81727 -0.00004 0.00000 -0.00467 -0.00464 -2.82192 D26 -2.81313 -0.00124 0.00000 0.00308 0.00306 -2.81007 D27 0.34580 -0.00102 0.00000 -0.00215 -0.00217 0.34362 D28 2.55507 -0.00030 0.00000 0.03971 0.04013 2.59519 D29 -0.60792 -0.00051 0.00000 0.04537 0.04578 -0.56214 D30 -0.02507 0.00032 0.00000 0.00804 0.00792 -0.01715 D31 3.09512 0.00012 0.00000 0.01370 0.01357 3.10869 D32 3.09407 0.00133 0.00000 0.00535 0.00528 3.09935 D33 -0.06892 0.00113 0.00000 0.01101 0.01093 -0.05799 D34 0.05323 -0.00022 0.00000 -0.00951 -0.00946 0.04377 D35 -3.08532 -0.00058 0.00000 -0.01153 -0.01149 -3.09681 D36 -3.10664 -0.00044 0.00000 -0.00400 -0.00394 -3.11058 D37 0.03800 -0.00080 0.00000 -0.00601 -0.00598 0.03202 D38 -0.62993 0.00030 0.00000 0.00991 0.00992 -0.62001 D39 1.42870 0.00112 0.00000 0.01527 0.01528 1.44398 D40 -2.79351 0.00064 0.00000 0.01410 0.01409 -2.77942 D41 2.50878 0.00065 0.00000 0.01182 0.01185 2.52063 D42 -1.71578 0.00146 0.00000 0.01718 0.01721 -1.69857 D43 0.34520 0.00098 0.00000 0.01602 0.01602 0.36122 D44 0.84198 -0.00031 0.00000 -0.00140 -0.00140 0.84058 D45 2.97480 -0.00016 0.00000 0.00239 0.00242 2.97721 D46 -1.24242 -0.00042 0.00000 0.00074 0.00077 -1.24165 D47 -1.21437 -0.00058 0.00000 -0.00476 -0.00478 -1.21915 D48 0.91845 -0.00043 0.00000 -0.00096 -0.00096 0.91748 D49 2.98442 -0.00069 0.00000 -0.00261 -0.00261 2.98181 D50 3.01773 -0.00072 0.00000 -0.00541 -0.00540 3.01232 D51 -1.13264 -0.00058 0.00000 -0.00162 -0.00159 -1.13423 D52 0.93333 -0.00084 0.00000 -0.00326 -0.00323 0.93010 D53 -0.55214 0.00031 0.00000 -0.00740 -0.00730 -0.55944 D54 2.60978 0.00050 0.00000 -0.01279 -0.01267 2.59711 D55 -2.67149 0.00004 0.00000 -0.01169 -0.01165 -2.68315 D56 0.49043 0.00023 0.00000 -0.01708 -0.01703 0.47341 D57 1.54989 0.00026 0.00000 -0.01077 -0.01074 1.53915 D58 -1.57137 0.00045 0.00000 -0.01616 -0.01612 -1.58748 Item Value Threshold Converged? Maximum Force 0.019576 0.000450 NO RMS Force 0.002035 0.000300 NO Maximum Displacement 0.207103 0.001800 NO RMS Displacement 0.072371 0.001200 NO Predicted change in Energy=-4.666384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106114 -1.009392 6.329532 2 6 0 -1.298346 -1.165060 6.829658 3 6 0 -1.611609 -0.059259 7.535749 4 6 0 -0.428543 0.860364 7.505250 5 8 0 0.594148 0.240091 6.761431 6 1 0 -1.883270 -2.061305 6.622693 7 1 0 -2.550011 0.217417 8.014723 8 8 0 -0.190268 1.964219 7.958746 9 8 0 0.857370 -1.698406 5.665661 10 6 0 -1.750581 1.060783 4.162288 11 6 0 -0.900543 1.505365 3.071729 12 6 0 -0.221078 2.659983 3.196519 13 6 0 -0.300721 3.439450 4.464156 14 6 0 -1.690692 3.341346 5.075810 15 6 0 -2.142732 1.923072 5.115955 16 1 0 -2.033399 -0.000702 4.182812 17 1 0 -0.853826 0.879067 2.170942 18 1 0 0.404368 3.068326 2.391425 19 1 0 0.436536 2.991016 5.191394 20 1 0 -1.680983 3.786231 6.104294 21 1 0 -2.809535 1.629218 5.938048 22 1 0 -2.422535 3.926627 4.454244 23 1 0 -0.015777 4.509844 4.310247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498956 0.000000 3 C 2.303972 1.348886 0.000000 4 C 2.272479 2.305499 1.498760 0.000000 5 O 1.409228 2.358101 2.356808 1.408511 0.000000 6 H 2.269386 1.090057 2.217128 3.381018 3.384268 7 H 3.376379 2.209590 1.089295 2.274548 3.384818 8 O 3.403607 3.506432 2.508705 1.216934 2.240868 9 O 1.216491 2.507282 3.504267 3.403669 2.242269 10 C 3.525606 3.503392 3.557253 3.600465 3.595391 11 C 4.236821 4.627251 4.783423 4.504988 4.177191 12 C 4.836025 5.384344 5.306295 4.674059 4.385095 13 C 4.841213 5.271847 4.836742 3.989520 4.039079 14 C 4.871268 4.851558 4.197817 3.694654 4.204711 15 C 3.889657 3.631298 3.172874 3.126743 3.609783 16 H 3.194274 2.983593 3.379871 3.788877 3.689345 17 H 4.667080 5.106828 5.498713 5.351266 4.855668 18 H 5.676745 6.365431 6.349018 5.632055 5.208827 19 H 4.172267 4.792359 4.358335 3.262203 3.171348 20 H 5.122739 5.018750 4.103861 3.477353 4.264172 21 H 3.951777 3.299493 2.615078 2.952351 3.767319 22 H 5.854491 5.729893 5.102995 4.763046 5.292828 23 H 5.878294 6.340107 5.816120 4.867969 4.960957 6 7 8 9 10 6 H 0.000000 7 H 2.752247 0.000000 8 O 4.566851 2.936466 0.000000 9 O 2.925528 4.560561 4.446415 0.000000 10 C 3.977265 4.023880 4.202841 4.083463 0.000000 11 C 5.127985 5.367750 4.959635 4.481394 1.452425 12 C 6.065650 5.882614 4.812883 5.123989 2.414442 13 C 6.117356 5.295973 3.794821 5.402069 2.802013 14 C 5.623039 4.374308 3.529741 5.677996 2.457453 15 C 4.267650 3.387918 3.448952 4.734754 1.344175 16 H 3.197131 3.872727 4.638505 3.665732 1.098707 17 H 5.433565 6.120834 5.925921 4.667399 2.191495 18 H 7.032072 6.962580 5.706813 5.800652 3.436567 19 H 5.740738 4.958175 3.017522 4.732094 3.093274 20 H 5.873954 4.140215 2.996824 6.059446 3.347282 21 H 3.866092 2.524503 3.325057 4.959181 2.144254 22 H 6.391268 5.143102 4.595171 6.623164 2.958010 23 H 7.212138 6.210508 4.452213 6.414195 3.863607 11 12 13 14 15 11 C 0.000000 12 C 1.345507 0.000000 13 C 2.457504 1.490240 0.000000 14 C 2.830459 2.481079 1.521763 0.000000 15 C 2.428245 2.814254 2.473308 1.489112 0.000000 16 H 2.187717 3.366976 3.862121 3.476230 2.140938 17 H 1.098112 2.150312 3.481425 3.898900 3.379989 18 H 2.146731 1.098228 2.220608 3.416100 3.901589 19 H 2.913403 2.126396 1.128501 2.158978 2.792637 20 H 3.874001 3.443096 2.171505 1.120624 2.159025 21 H 3.446066 3.908780 3.426871 2.219605 1.098550 22 H 3.176526 2.834197 2.177048 1.124496 2.128470 23 H 3.368031 2.168991 1.118313 2.181012 3.444488 16 17 18 19 20 16 H 0.000000 17 H 2.492590 0.000000 18 H 4.309375 2.534664 0.000000 19 H 4.008515 3.904932 2.801221 0.000000 20 H 4.261121 4.960550 4.318504 2.439188 0.000000 21 H 2.517912 4.310292 4.997874 3.598467 2.440076 22 H 3.955884 4.118488 3.603233 3.097264 1.814462 23 H 4.942880 4.296684 2.436468 1.813241 2.552476 21 22 23 21 H 0.000000 22 H 2.762160 0.000000 23 H 4.330453 2.480597 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091979 -0.917978 0.289988 2 6 0 -2.316996 -0.331337 -1.070926 3 6 0 -1.895394 0.949701 -1.044709 4 6 0 -1.366635 1.235291 0.328293 5 8 0 -1.508054 0.070396 1.107345 6 1 0 -2.766328 -0.911648 -1.876882 7 1 0 -1.853710 1.684721 -1.847561 8 8 0 -0.867742 2.204581 0.869137 9 8 0 -2.295093 -2.005857 0.795076 10 6 0 1.138597 -0.905833 -1.121793 11 6 0 2.044967 -1.646921 -0.262248 12 6 0 2.726495 -0.991508 0.695010 13 6 0 2.506159 0.467801 0.901616 14 6 0 2.250227 1.171495 -0.423177 15 6 0 1.230198 0.431844 -1.216846 16 1 0 0.372855 -1.478555 -1.662890 17 1 0 2.148774 -2.726060 -0.436983 18 1 0 3.455993 -1.489173 1.347901 19 1 0 1.589269 0.589793 1.548103 20 1 0 1.919590 2.224928 -0.231464 21 1 0 0.581857 1.021309 -1.879415 22 1 0 3.200781 1.212509 -1.022557 23 1 0 3.364188 0.943895 1.438034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1876995 0.6139791 0.5248360 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 446.1973935958 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 0.011521 -0.003800 -0.013809 Ang= 2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.877873370671E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9981 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 -0.000696017 -0.000128667 -0.000048262 2 6 0.002925985 -0.001155130 0.002107735 3 6 -0.000852224 0.000808289 -0.003432905 4 6 -0.000254342 -0.000794096 0.000612260 5 8 0.000426130 -0.000944191 0.001228032 6 1 -0.000252206 0.000172323 -0.000490273 7 1 0.000423439 0.000180250 0.002594095 8 8 0.000152458 -0.000010961 0.000754714 9 8 0.000246798 -0.000224166 0.000187921 10 6 -0.001184743 -0.002471621 -0.000731634 11 6 0.001338974 0.001993082 0.000978732 12 6 -0.001787299 0.001940967 -0.000407300 13 6 -0.000021930 -0.002221474 -0.000264102 14 6 -0.000423336 -0.000123774 -0.000154545 15 6 0.000357250 0.002082789 -0.001419131 16 1 -0.002127411 -0.000449803 -0.001471635 17 1 0.000407014 -0.000149468 -0.000042426 18 1 0.001680868 -0.001166234 0.000925740 19 1 0.000896035 0.001805958 -0.000662438 20 1 0.000273628 -0.000620933 0.000162901 21 1 -0.000390506 0.000457417 -0.000152541 22 1 -0.000005403 0.000922715 0.000878889 23 1 -0.001133161 0.000096729 -0.001153826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003432905 RMS 0.001173520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018746695 RMS 0.001947416 Search for a saddle point. Step number 127 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 116 126 127 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00034 0.00344 0.00491 0.00981 0.01311 Eigenvalues --- 0.01591 0.01929 0.02184 0.02722 0.02932 Eigenvalues --- 0.03669 0.03757 0.04027 0.04644 0.04693 Eigenvalues --- 0.05042 0.05609 0.06131 0.06659 0.07345 Eigenvalues --- 0.07945 0.08554 0.08830 0.10152 0.11043 Eigenvalues --- 0.12069 0.12339 0.12916 0.13889 0.15120 Eigenvalues --- 0.16134 0.17755 0.20358 0.22024 0.23444 Eigenvalues --- 0.25070 0.29309 0.31479 0.31663 0.32226 Eigenvalues --- 0.32793 0.33052 0.35699 0.36047 0.36165 Eigenvalues --- 0.36379 0.37158 0.37991 0.39234 0.41142 Eigenvalues --- 0.41480 0.43731 0.45939 0.49261 0.55609 Eigenvalues --- 0.63277 0.74622 0.77706 0.84033 1.18486 Eigenvalues --- 1.20111 1.88366 8.64473 Eigenvectors required to have negative eigenvalues: R10 D19 D21 D22 D23 1 -0.69102 0.42607 0.26106 -0.25789 -0.24898 D29 D28 D20 A15 A14 1 -0.16917 -0.16102 0.11602 -0.11575 0.11429 RFO step: Lambda0=4.202656104D-04 Lambda=-4.37093474D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.164 Iteration 1 RMS(Cart)= 0.06814942 RMS(Int)= 0.00852069 Iteration 2 RMS(Cart)= 0.01748424 RMS(Int)= 0.00027458 Iteration 3 RMS(Cart)= 0.00007187 RMS(Int)= 0.00027348 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00027348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83262 -0.00075 0.00000 -0.00039 -0.00039 2.83222 R2 2.66305 -0.00020 0.00000 -0.00028 -0.00028 2.66277 R3 2.29883 0.00018 0.00000 0.00003 0.00003 2.29887 R4 2.54903 0.00073 0.00000 -0.00009 -0.00009 2.54894 R5 2.05991 0.00009 0.00000 0.00008 0.00008 2.05999 R6 2.83225 -0.00059 0.00000 -0.00045 -0.00045 2.83180 R7 2.05847 0.00164 0.00000 0.00063 0.00063 2.05910 R8 2.66170 0.00020 0.00000 0.00002 0.00001 2.66171 R9 2.29967 0.00030 0.00000 -0.00024 -0.00024 2.29943 R10 7.60403 0.00338 0.00000 0.29211 0.29211 7.89614 R11 2.74468 0.00169 0.00000 0.00082 0.00063 2.74532 R12 2.54012 0.00140 0.00000 0.00003 -0.00016 2.53996 R13 2.07626 0.00095 0.00000 0.00012 0.00012 2.07637 R14 2.54264 -0.00022 0.00000 -0.00058 -0.00056 2.54208 R15 2.07513 0.00014 0.00000 0.00028 0.00028 2.07541 R16 2.81615 -0.00189 0.00000 -0.00074 -0.00053 2.81562 R17 2.07535 -0.00016 0.00000 0.00007 0.00007 2.07542 R18 2.87572 0.00005 0.00000 -0.00018 -0.00005 2.87567 R19 2.13256 -0.00056 0.00000 -0.00153 -0.00153 2.13103 R20 2.11331 -0.00004 0.00000 0.00062 0.00062 2.11392 R21 2.81401 0.00047 0.00000 -0.00039 -0.00039 2.81362 R22 2.11767 -0.00009 0.00000 -0.00037 -0.00037 2.11730 R23 2.12499 0.00000 0.00000 0.00048 0.00048 2.12547 R24 2.07596 0.00000 0.00000 0.00011 0.00011 2.07607 A1 1.89052 -0.00026 0.00000 -0.00013 -0.00014 1.89038 A2 2.34884 0.00016 0.00000 -0.00014 -0.00013 2.34871 A3 2.04381 0.00010 0.00000 0.00027 0.00027 2.04409 A4 1.88296 0.00047 0.00000 0.00013 0.00013 1.88308 A5 2.12329 -0.00025 0.00000 0.00059 0.00058 2.12387 A6 2.27680 -0.00023 0.00000 -0.00067 -0.00067 2.27613 A7 1.88498 -0.00049 0.00000 -0.00002 -0.00004 1.88494 A8 2.26329 0.00138 0.00000 0.00108 0.00105 2.26435 A9 2.13308 -0.00070 0.00000 -0.00039 -0.00041 2.13266 A10 1.88986 0.00013 0.00000 -0.00012 -0.00013 1.88973 A11 2.35117 -0.00025 0.00000 -0.00081 -0.00081 2.35036 A12 2.04214 0.00013 0.00000 0.00091 0.00091 2.04305 A13 1.87638 0.00016 0.00000 0.00012 0.00011 1.87649 A14 1.00168 0.01875 0.00000 -0.02945 -0.02945 0.97223 A15 2.68894 -0.00105 0.00000 0.02036 0.01843 2.70737 A16 0.92384 0.00254 0.00000 -0.04205 -0.04067 0.88317 A17 1.29583 -0.00031 0.00000 0.03033 0.02970 1.32553 A18 2.10261 -0.00264 0.00000 -0.00109 -0.00031 2.10230 A19 2.04924 0.00100 0.00000 -0.00194 -0.00270 2.04655 A20 2.13107 0.00166 0.00000 0.00304 0.00302 2.13409 A21 2.08126 0.00166 0.00000 0.00140 0.00097 2.08223 A22 2.05584 -0.00064 0.00000 -0.00056 -0.00035 2.05550 A23 2.14602 -0.00103 0.00000 -0.00080 -0.00059 2.14543 A24 2.09526 0.00008 0.00000 0.00157 0.00153 2.09679 A25 2.13966 -0.00002 0.00000 -0.00074 -0.00072 2.13893 A26 2.04827 -0.00006 0.00000 -0.00082 -0.00081 2.04746 A27 1.93584 0.00002 0.00000 0.00078 0.00090 1.93674 A28 1.88116 -0.00018 0.00000 -0.00006 -0.00008 1.88108 A29 1.94975 -0.00023 0.00000 -0.00192 -0.00199 1.94777 A30 1.88819 0.00070 0.00000 0.00485 0.00481 1.89299 A31 1.92810 -0.00011 0.00000 -0.00247 -0.00250 1.92560 A32 1.87819 -0.00018 0.00000 -0.00091 -0.00089 1.87729 A33 1.92785 0.00048 0.00000 0.00259 0.00257 1.93041 A34 1.91281 0.00002 0.00000 0.00161 0.00168 1.91449 A35 1.91636 -0.00023 0.00000 -0.00280 -0.00287 1.91349 A36 1.93478 -0.00010 0.00000 0.00081 0.00079 1.93557 A37 1.88921 -0.00006 0.00000 -0.00090 -0.00087 1.88834 A38 1.88211 -0.00012 0.00000 -0.00149 -0.00150 1.88061 A39 2.09820 0.00082 0.00000 0.00020 -0.00023 2.09797 A40 2.13699 -0.00003 0.00000 0.00070 0.00092 2.13790 A41 2.04789 -0.00079 0.00000 -0.00084 -0.00063 2.04726 D1 -0.01086 0.00063 0.00000 0.00224 0.00224 -0.00862 D2 -3.13617 0.00088 0.00000 -0.00008 -0.00008 -3.13625 D3 3.13561 -0.00029 0.00000 -0.00002 -0.00002 3.13559 D4 0.01030 -0.00004 0.00000 -0.00234 -0.00234 0.00796 D5 0.00494 -0.00046 0.00000 -0.00682 -0.00682 -0.00188 D6 -3.14056 0.00028 0.00000 -0.00502 -0.00502 3.13761 D7 0.01182 -0.00053 0.00000 0.00303 0.00303 0.01485 D8 3.08831 0.00274 0.00000 0.01477 0.01478 3.10309 D9 3.13520 -0.00081 0.00000 0.00565 0.00565 3.14085 D10 -0.07150 0.00246 0.00000 0.01739 0.01739 -0.05411 D11 -0.00910 0.00026 0.00000 -0.00736 -0.00736 -0.01646 D12 3.12663 0.00170 0.00000 -0.01159 -0.01160 3.11504 D13 -3.09148 -0.00280 0.00000 -0.01810 -0.01809 -3.10957 D14 0.04426 -0.00137 0.00000 -0.02234 -0.02233 0.02193 D15 -1.52232 -0.00019 0.00000 0.00478 0.00478 -1.51754 D16 1.54607 0.00351 0.00000 0.01800 0.01800 1.56408 D17 0.00209 0.00014 0.00000 0.00862 0.00862 0.01072 D18 -3.13483 -0.00100 0.00000 0.01201 0.01201 -3.12282 D19 -0.74035 -0.00098 0.00000 -0.16001 -0.16070 -0.90105 D20 -2.21081 -0.00087 0.00000 -0.04754 -0.04727 -2.25808 D21 1.36995 -0.00016 0.00000 -0.07882 -0.07841 1.29154 D22 -0.86339 -0.00116 0.00000 0.10160 0.10164 -0.76175 D23 2.29030 -0.00087 0.00000 0.09771 0.09774 2.38804 D24 0.30757 -0.00033 0.00000 -0.00187 -0.00179 0.30578 D25 -2.82192 -0.00004 0.00000 -0.00576 -0.00569 -2.82761 D26 -2.81007 -0.00131 0.00000 -0.00244 -0.00244 -2.81252 D27 0.34362 -0.00102 0.00000 -0.00633 -0.00634 0.33728 D28 2.59519 -0.00007 0.00000 0.03568 0.03613 2.63133 D29 -0.56214 -0.00037 0.00000 0.04042 0.04087 -0.52128 D30 -0.01715 0.00028 0.00000 0.00420 0.00404 -0.01311 D31 3.10869 -0.00002 0.00000 0.00894 0.00878 3.11747 D32 3.09935 0.00129 0.00000 0.00472 0.00464 3.10399 D33 -0.05799 0.00099 0.00000 0.00945 0.00938 -0.04861 D34 0.04377 -0.00012 0.00000 -0.00509 -0.00506 0.03872 D35 -3.09681 -0.00044 0.00000 -0.00949 -0.00947 -3.10629 D36 -3.11058 -0.00042 0.00000 -0.00099 -0.00094 -3.11152 D37 0.03202 -0.00074 0.00000 -0.00539 -0.00536 0.02666 D38 -0.62001 0.00031 0.00000 0.00939 0.00939 -0.61063 D39 1.44398 0.00106 0.00000 0.01568 0.01569 1.45967 D40 -2.77942 0.00060 0.00000 0.01342 0.01341 -2.76601 D41 2.52063 0.00061 0.00000 0.01356 0.01358 2.53421 D42 -1.69857 0.00137 0.00000 0.01985 0.01988 -1.67869 D43 0.36122 0.00091 0.00000 0.01760 0.01760 0.37883 D44 0.84058 -0.00039 0.00000 -0.00632 -0.00630 0.83427 D45 2.97721 -0.00019 0.00000 -0.00252 -0.00248 2.97473 D46 -1.24165 -0.00046 0.00000 -0.00505 -0.00501 -1.24666 D47 -1.21915 -0.00062 0.00000 -0.00964 -0.00966 -1.22881 D48 0.91748 -0.00041 0.00000 -0.00584 -0.00584 0.91165 D49 2.98181 -0.00069 0.00000 -0.00837 -0.00837 2.97344 D50 3.01232 -0.00075 0.00000 -0.01002 -0.01001 3.00231 D51 -1.13423 -0.00055 0.00000 -0.00621 -0.00619 -1.14041 D52 0.93010 -0.00082 0.00000 -0.00875 -0.00872 0.92138 D53 -0.55944 0.00035 0.00000 -0.00014 -0.00002 -0.55946 D54 2.59711 0.00063 0.00000 -0.00465 -0.00453 2.59259 D55 -2.68315 0.00007 0.00000 -0.00448 -0.00443 -2.68758 D56 0.47341 0.00035 0.00000 -0.00899 -0.00894 0.46446 D57 1.53915 0.00031 0.00000 -0.00259 -0.00254 1.53661 D58 -1.58748 0.00059 0.00000 -0.00710 -0.00705 -1.59453 Item Value Threshold Converged? Maximum Force 0.018747 0.000450 NO RMS Force 0.001947 0.000300 NO Maximum Displacement 0.220944 0.001800 NO RMS Displacement 0.079414 0.001200 NO Predicted change in Energy=-5.879148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045985 -1.063652 6.373147 2 6 0 -1.356692 -1.171940 6.889883 3 6 0 -1.617652 -0.065193 7.615406 4 6 0 -0.401939 0.810152 7.578255 5 8 0 0.588640 0.158204 6.818229 6 1 0 -1.979928 -2.040588 6.676956 7 1 0 -2.534462 0.235786 8.121526 8 8 0 -0.120088 1.902416 8.034476 9 8 0 0.761091 -1.771768 5.689707 10 6 0 -1.678219 1.057506 4.115140 11 6 0 -0.868167 1.551642 3.015071 12 6 0 -0.234913 2.731676 3.141969 13 6 0 -0.326055 3.496184 4.417590 14 6 0 -1.696342 3.326645 5.057321 15 6 0 -2.085915 1.889947 5.088487 16 1 0 -1.916481 -0.015094 4.122478 17 1 0 -0.809656 0.937459 2.106483 18 1 0 0.364303 3.170751 2.333058 19 1 0 0.450873 3.083072 5.122861 20 1 0 -1.687131 3.760777 6.090179 21 1 0 -2.717463 1.557139 5.923545 22 1 0 -2.465540 3.886143 4.457018 23 1 0 -0.100162 4.581033 4.264522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498748 0.000000 3 C 2.303870 1.348841 0.000000 4 C 2.272457 2.305232 1.498522 0.000000 5 O 1.409080 2.357696 2.356506 1.408518 0.000000 6 H 2.269588 1.090097 2.216781 3.380696 3.384108 7 H 3.376992 2.210380 1.089627 2.274355 3.385021 8 O 3.403697 3.505844 2.507948 1.216807 2.241390 9 O 1.216509 2.507034 3.504159 3.403757 2.242341 10 C 3.545531 3.573934 3.676409 3.699087 3.640616 11 C 4.353403 4.761378 4.933454 4.646486 4.304413 12 C 4.992387 5.526613 5.453996 4.837436 4.562442 13 C 4.975412 5.381991 4.957586 4.148534 4.212107 14 C 4.903244 4.869385 4.249065 3.789898 4.284968 15 C 3.862525 3.626561 3.229112 3.193850 3.625491 16 H 3.164847 3.051259 3.506045 3.862287 3.684119 17 H 4.789675 5.256399 5.657420 5.488418 4.976246 18 H 5.861213 6.525752 6.504051 5.802728 5.407636 19 H 4.349997 4.949220 4.516985 3.452885 3.383505 20 H 5.134090 5.008034 4.119368 3.545741 4.322929 21 H 3.835014 3.198965 2.589197 2.942399 3.699703 22 H 5.871948 5.721239 5.129072 4.843789 5.366643 23 H 6.027448 6.447331 5.926096 5.029060 5.153376 6 7 8 9 10 6 H 0.000000 7 H 2.752485 0.000000 8 O 4.566087 2.935035 0.000000 9 O 2.925766 4.561215 4.446802 0.000000 10 C 4.031392 4.178457 4.301493 4.053922 0.000000 11 C 5.248765 5.530271 5.086954 4.566533 1.452758 12 C 6.189969 6.026058 4.963616 5.269156 2.415168 13 C 6.204505 5.406144 3.957826 5.527340 2.804813 14 C 5.613451 4.432291 3.657384 5.694971 2.457036 15 C 4.240705 3.483786 3.541678 4.677079 1.344091 16 H 3.260676 4.054285 4.712494 3.565319 1.098769 17 H 5.579205 6.296669 6.045474 4.758850 2.191692 18 H 7.177947 7.107968 5.860843 5.987740 3.437080 19 H 5.880128 5.100123 3.193344 4.897655 3.106680 20 H 5.838311 4.155706 3.112783 6.063268 3.347915 21 H 3.749031 2.571105 3.364759 4.820440 2.144759 22 H 6.347447 5.172859 4.715349 6.628923 2.956001 23 H 7.293780 6.299481 4.624710 6.567419 3.863654 11 12 13 14 15 11 C 0.000000 12 C 1.345211 0.000000 13 C 2.458086 1.489962 0.000000 14 C 2.829716 2.481598 1.521737 0.000000 15 C 2.428254 2.814897 2.475320 1.488905 0.000000 16 H 2.186316 3.366573 3.865957 3.477012 2.142677 17 H 1.098261 2.149832 3.481689 3.898957 3.380595 18 H 2.146075 1.098265 2.219859 3.419381 3.903385 19 H 2.920261 2.125492 1.127690 2.161979 2.803573 20 H 3.873922 3.443825 2.172577 1.120425 2.159264 21 H 3.446614 3.908933 3.427336 2.219050 1.098606 22 H 3.175013 2.835109 2.175091 1.124752 2.127831 23 H 3.365734 2.167580 1.118639 2.179406 3.444427 16 17 18 19 20 16 H 0.000000 17 H 2.489308 0.000000 18 H 4.307390 2.533202 0.000000 19 H 4.025390 3.910387 2.792523 0.000000 20 H 4.263995 4.960940 4.321166 2.442549 0.000000 21 H 2.521375 4.312041 4.999262 3.606650 2.438314 22 H 3.953863 4.118459 3.609848 3.097375 1.813519 23 H 4.944044 4.293733 2.436221 1.812256 2.554274 21 22 23 21 H 0.000000 22 H 2.763770 0.000000 23 H 4.329730 2.472841 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103915 -0.952505 0.286699 2 6 0 -2.338487 -0.378571 -1.077786 3 6 0 -1.970607 0.918846 -1.050495 4 6 0 -1.464814 1.227881 0.325818 5 8 0 -1.572950 0.061693 1.108273 6 1 0 -2.752815 -0.978750 -1.887989 7 1 0 -1.962111 1.657465 -1.851530 8 8 0 -1.001636 2.215375 0.865206 9 8 0 -2.267278 -2.046886 0.792206 10 6 0 1.186841 -0.964290 -1.032989 11 6 0 2.171974 -1.617961 -0.188754 12 6 0 2.871197 -0.884631 0.696067 13 6 0 2.599357 0.573243 0.839914 14 6 0 2.233736 1.193846 -0.500556 15 6 0 1.208058 0.369558 -1.197243 16 1 0 0.424619 -1.601225 -1.502696 17 1 0 2.315206 -2.699740 -0.312907 18 1 0 3.650838 -1.317507 1.337132 19 1 0 1.723090 0.692711 1.539605 20 1 0 1.866449 2.240761 -0.344283 21 1 0 0.493597 0.895865 -1.844918 22 1 0 3.147020 1.244950 -1.155054 23 1 0 3.468973 1.111518 1.293105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1914443 0.5895206 0.5031931 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 443.6287154287 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 0.013034 -0.001670 -0.013469 Ang= 2.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.883886468836E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9981 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 -0.000559688 -0.000180292 0.000016817 2 6 0.002498683 -0.001205694 0.001862997 3 6 -0.001001955 0.000738445 -0.002866255 4 6 -0.000287300 -0.000695016 0.000490362 5 8 0.000388680 -0.000738493 0.000969488 6 1 -0.000160165 0.000083068 -0.000362259 7 1 0.000485354 0.000229742 0.002006419 8 8 0.000244542 -0.000074453 0.000865300 9 8 0.000220689 -0.000205697 0.000165412 10 6 -0.000971132 -0.002414250 -0.000926220 11 6 0.001132242 0.001663044 0.001144762 12 6 -0.001602955 0.001773051 -0.000399086 13 6 -0.000072073 -0.001868894 -0.000346018 14 6 -0.000413426 -0.000095481 -0.000214286 15 6 0.000817380 0.001968418 -0.001287152 16 1 -0.002069576 -0.000416430 -0.001122827 17 1 0.000386086 -0.000106357 0.000003970 18 1 0.001556625 -0.000955081 0.000799963 19 1 0.000734321 0.001758533 -0.000521271 20 1 0.000394592 -0.000590818 0.000151686 21 1 -0.000554088 0.000414891 -0.000288255 22 1 -0.000088649 0.000875554 0.000922408 23 1 -0.001078186 0.000042211 -0.001065954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002866255 RMS 0.001055055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017679356 RMS 0.001832541 Search for a saddle point. Step number 128 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 127 128 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00021 0.00348 0.00493 0.00984 0.01306 Eigenvalues --- 0.01591 0.01923 0.02186 0.02708 0.02927 Eigenvalues --- 0.03654 0.03750 0.04027 0.04644 0.04691 Eigenvalues --- 0.05020 0.05602 0.06093 0.06637 0.07317 Eigenvalues --- 0.07947 0.08556 0.08824 0.10146 0.11032 Eigenvalues --- 0.12066 0.12320 0.12870 0.13891 0.15113 Eigenvalues --- 0.16137 0.17755 0.20331 0.22063 0.23446 Eigenvalues --- 0.25070 0.29309 0.31477 0.31617 0.32218 Eigenvalues --- 0.32792 0.33052 0.35669 0.36002 0.36141 Eigenvalues --- 0.36378 0.37142 0.37976 0.39187 0.41140 Eigenvalues --- 0.41467 0.43734 0.45939 0.49264 0.55589 Eigenvalues --- 0.62899 0.74623 0.77668 0.83984 1.18481 Eigenvalues --- 1.20111 1.86798 8.63876 Eigenvectors required to have negative eigenvalues: R10 D19 D22 D21 D23 1 -0.67380 0.45332 -0.27061 0.26426 -0.26382 D29 D28 D20 A14 A15 1 -0.16286 -0.15644 0.12229 0.10467 -0.10408 RFO step: Lambda0=2.654255759D-04 Lambda=-3.86441067D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.175 Iteration 1 RMS(Cart)= 0.07248463 RMS(Int)= 0.00852647 Iteration 2 RMS(Cart)= 0.01741657 RMS(Int)= 0.00027210 Iteration 3 RMS(Cart)= 0.00007166 RMS(Int)= 0.00027100 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00027100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83222 -0.00058 0.00000 -0.00038 -0.00038 2.83184 R2 2.66277 -0.00011 0.00000 -0.00022 -0.00023 2.66255 R3 2.29887 0.00016 0.00000 0.00003 0.00003 2.29890 R4 2.54894 0.00071 0.00000 -0.00010 -0.00010 2.54884 R5 2.05999 0.00010 0.00000 0.00007 0.00007 2.06005 R6 2.83180 -0.00048 0.00000 -0.00048 -0.00048 2.83132 R7 2.05910 0.00123 0.00000 0.00065 0.00065 2.05975 R8 2.66171 0.00020 0.00000 0.00008 0.00007 2.66179 R9 2.29943 0.00031 0.00000 -0.00024 -0.00024 2.29919 R10 7.89614 0.00305 0.00000 0.29252 0.29252 8.18866 R11 2.74532 0.00145 0.00000 0.00074 0.00056 2.74587 R12 2.53996 0.00120 0.00000 -0.00004 -0.00022 2.53974 R13 2.07637 0.00085 0.00000 0.00017 0.00017 2.07654 R14 2.54208 0.00003 0.00000 -0.00055 -0.00053 2.54156 R15 2.07541 0.00008 0.00000 0.00029 0.00029 2.07570 R16 2.81562 -0.00169 0.00000 -0.00078 -0.00058 2.81504 R17 2.07542 -0.00012 0.00000 0.00002 0.00002 2.07544 R18 2.87567 -0.00006 0.00000 -0.00024 -0.00012 2.87555 R19 2.13103 -0.00046 0.00000 -0.00119 -0.00119 2.12984 R20 2.11392 -0.00003 0.00000 0.00058 0.00058 2.11450 R21 2.81362 0.00052 0.00000 -0.00045 -0.00046 2.81316 R22 2.11730 -0.00009 0.00000 -0.00029 -0.00029 2.11701 R23 2.12547 0.00000 0.00000 0.00046 0.00046 2.12594 R24 2.07607 -0.00003 0.00000 0.00010 0.00010 2.07617 A1 1.89038 -0.00021 0.00000 -0.00012 -0.00013 1.89025 A2 2.34871 0.00014 0.00000 -0.00010 -0.00010 2.34861 A3 2.04409 0.00007 0.00000 0.00023 0.00023 2.04432 A4 1.88308 0.00037 0.00000 0.00013 0.00013 1.88321 A5 2.12387 -0.00024 0.00000 0.00060 0.00060 2.12447 A6 2.27613 -0.00014 0.00000 -0.00067 -0.00068 2.27545 A7 1.88494 -0.00041 0.00000 -0.00002 -0.00003 1.88491 A8 2.26435 0.00130 0.00000 0.00148 0.00146 2.26581 A9 2.13266 -0.00075 0.00000 -0.00096 -0.00098 2.13169 A10 1.88973 0.00013 0.00000 -0.00011 -0.00012 1.88961 A11 2.35036 -0.00021 0.00000 -0.00075 -0.00075 2.34961 A12 2.04305 0.00009 0.00000 0.00083 0.00083 2.04389 A13 1.87649 0.00012 0.00000 0.00005 0.00004 1.87654 A14 0.97223 0.01768 0.00000 -0.02662 -0.02662 0.94561 A15 2.70737 -0.00079 0.00000 0.01620 0.01409 2.72146 A16 0.88317 0.00249 0.00000 -0.04135 -0.04013 0.84303 A17 1.32553 -0.00057 0.00000 0.03114 0.03058 1.35612 A18 2.10230 -0.00263 0.00000 -0.00097 -0.00025 2.10206 A19 2.04655 0.00115 0.00000 -0.00196 -0.00264 2.04391 A20 2.13409 0.00150 0.00000 0.00297 0.00293 2.13702 A21 2.08223 0.00166 0.00000 0.00169 0.00129 2.08352 A22 2.05550 -0.00066 0.00000 -0.00059 -0.00039 2.05511 A23 2.14543 -0.00100 0.00000 -0.00108 -0.00088 2.14455 A24 2.09679 0.00006 0.00000 0.00097 0.00093 2.09772 A25 2.13893 0.00002 0.00000 -0.00034 -0.00033 2.13860 A26 2.04746 -0.00008 0.00000 -0.00064 -0.00063 2.04683 A27 1.93674 -0.00007 0.00000 0.00108 0.00118 1.93792 A28 1.88108 -0.00012 0.00000 -0.00045 -0.00046 1.88062 A29 1.94777 -0.00016 0.00000 -0.00172 -0.00177 1.94599 A30 1.89299 0.00062 0.00000 0.00446 0.00443 1.89743 A31 1.92560 -0.00007 0.00000 -0.00237 -0.00239 1.92321 A32 1.87729 -0.00018 0.00000 -0.00081 -0.00080 1.87650 A33 1.93041 0.00050 0.00000 0.00310 0.00309 1.93350 A34 1.91449 -0.00005 0.00000 0.00120 0.00128 1.91577 A35 1.91349 -0.00019 0.00000 -0.00249 -0.00256 1.91093 A36 1.93557 -0.00005 0.00000 0.00039 0.00037 1.93594 A37 1.88834 -0.00013 0.00000 -0.00081 -0.00078 1.88756 A38 1.88061 -0.00011 0.00000 -0.00160 -0.00161 1.87901 A39 2.09797 0.00091 0.00000 0.00046 0.00005 2.09802 A40 2.13790 -0.00016 0.00000 0.00072 0.00092 2.13882 A41 2.04726 -0.00075 0.00000 -0.00114 -0.00094 2.04632 D1 -0.00862 0.00058 0.00000 0.00257 0.00257 -0.00605 D2 -3.13625 0.00085 0.00000 -0.00133 -0.00133 -3.13758 D3 3.13559 -0.00026 0.00000 0.00093 0.00093 3.13652 D4 0.00796 0.00001 0.00000 -0.00297 -0.00297 0.00499 D5 -0.00188 -0.00036 0.00000 -0.00597 -0.00597 -0.00785 D6 3.13761 0.00031 0.00000 -0.00465 -0.00465 3.13296 D7 0.01485 -0.00054 0.00000 0.00173 0.00173 0.01658 D8 3.10309 0.00252 0.00000 0.01260 0.01261 3.11569 D9 3.14085 -0.00084 0.00000 0.00610 0.00610 -3.13624 D10 -0.05411 0.00222 0.00000 0.01697 0.01698 -0.03713 D11 -0.01646 0.00033 0.00000 -0.00549 -0.00549 -0.02195 D12 3.11504 0.00169 0.00000 -0.00914 -0.00914 3.10589 D13 -3.10957 -0.00252 0.00000 -0.01545 -0.01544 -3.12501 D14 0.02193 -0.00116 0.00000 -0.01910 -0.01910 0.00283 D15 -1.51754 -0.00024 0.00000 0.00984 0.00984 -1.50770 D16 1.56408 0.00321 0.00000 0.02210 0.02210 1.58618 D17 0.01072 0.00005 0.00000 0.00699 0.00699 0.01771 D18 -3.12282 -0.00104 0.00000 0.00992 0.00993 -3.11289 D19 -0.90105 -0.00098 0.00000 -0.17494 -0.17555 -1.07660 D20 -2.25808 -0.00081 0.00000 -0.05248 -0.05222 -2.31030 D21 1.29154 -0.00027 0.00000 -0.08311 -0.08277 1.20877 D22 -0.76175 -0.00121 0.00000 0.10853 0.10849 -0.65327 D23 2.38804 -0.00087 0.00000 0.10550 0.10545 2.49349 D24 0.30578 -0.00037 0.00000 -0.00249 -0.00236 0.30342 D25 -2.82761 -0.00003 0.00000 -0.00551 -0.00540 -2.83301 D26 -2.81252 -0.00132 0.00000 -0.00485 -0.00484 -2.81736 D27 0.33728 -0.00098 0.00000 -0.00787 -0.00788 0.32940 D28 2.63133 0.00021 0.00000 0.03484 0.03530 2.66663 D29 -0.52128 -0.00019 0.00000 0.03884 0.03930 -0.48197 D30 -0.01311 0.00027 0.00000 0.00115 0.00095 -0.01216 D31 3.11747 -0.00013 0.00000 0.00515 0.00496 3.12243 D32 3.10399 0.00126 0.00000 0.00355 0.00349 3.10748 D33 -0.04861 0.00086 0.00000 0.00755 0.00749 -0.04112 D34 0.03872 -0.00009 0.00000 -0.00195 -0.00193 0.03679 D35 -3.10629 -0.00034 0.00000 -0.00779 -0.00778 -3.11407 D36 -3.11152 -0.00045 0.00000 0.00124 0.00127 -3.11025 D37 0.02666 -0.00069 0.00000 -0.00460 -0.00458 0.02208 D38 -0.61063 0.00033 0.00000 0.00730 0.00729 -0.60333 D39 1.45967 0.00097 0.00000 0.01306 0.01308 1.47275 D40 -2.76601 0.00058 0.00000 0.01082 0.01081 -2.75519 D41 2.53421 0.00056 0.00000 0.01284 0.01284 2.54705 D42 -1.67869 0.00120 0.00000 0.01861 0.01863 -1.66006 D43 0.37883 0.00081 0.00000 0.01636 0.01636 0.39518 D44 0.83427 -0.00046 0.00000 -0.00754 -0.00752 0.82676 D45 2.97473 -0.00022 0.00000 -0.00417 -0.00413 2.97061 D46 -1.24666 -0.00049 0.00000 -0.00689 -0.00685 -1.25351 D47 -1.22881 -0.00065 0.00000 -0.01036 -0.01038 -1.23919 D48 0.91165 -0.00041 0.00000 -0.00699 -0.00699 0.90466 D49 2.97344 -0.00068 0.00000 -0.00971 -0.00971 2.96373 D50 3.00231 -0.00076 0.00000 -0.01067 -0.01067 2.99164 D51 -1.14041 -0.00051 0.00000 -0.00730 -0.00728 -1.14769 D52 0.92138 -0.00078 0.00000 -0.01003 -0.01000 0.91138 D53 -0.55946 0.00033 0.00000 0.00376 0.00389 -0.55557 D54 2.59259 0.00070 0.00000 -0.00004 0.00009 2.59267 D55 -2.68758 0.00007 0.00000 -0.00015 -0.00010 -2.68768 D56 0.46446 0.00045 0.00000 -0.00396 -0.00391 0.46056 D57 1.53661 0.00031 0.00000 0.00207 0.00212 1.53872 D58 -1.59453 0.00069 0.00000 -0.00174 -0.00169 -1.59622 Item Value Threshold Converged? Maximum Force 0.017679 0.000450 NO RMS Force 0.001833 0.000300 NO Maximum Displacement 0.237786 0.001800 NO RMS Displacement 0.083645 0.001200 NO Predicted change in Energy=-5.764745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016740 -1.116801 6.419297 2 6 0 -1.417701 -1.173020 6.948242 3 6 0 -1.623027 -0.069551 7.696193 4 6 0 -0.371497 0.753376 7.660474 5 8 0 0.584230 0.069985 6.883561 6 1 0 -2.082202 -2.007477 6.723502 7 1 0 -2.517358 0.257960 8.226237 8 8 0 -0.041497 1.827740 8.126466 9 8 0 0.659704 -1.842556 5.715283 10 6 0 -1.599877 1.054851 4.066879 11 6 0 -0.834335 1.597876 2.957630 12 6 0 -0.253550 2.804261 3.084790 13 6 0 -0.356081 3.553481 4.368235 14 6 0 -1.700966 3.309666 5.037063 15 6 0 -2.024666 1.856777 5.058209 16 1 0 -1.790650 -0.027305 4.061351 17 1 0 -0.762460 0.995084 2.042211 18 1 0 0.315047 3.274723 2.271419 19 1 0 0.459902 3.180156 5.050191 20 1 0 -1.690280 3.732262 6.074517 21 1 0 -2.620384 1.486454 5.903807 22 1 0 -2.508415 3.840232 4.460743 23 1 0 -0.193110 4.650119 4.217009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498545 0.000000 3 C 2.303770 1.348790 0.000000 4 C 2.272429 2.304955 1.498270 0.000000 5 O 1.408960 2.357324 2.356232 1.408557 0.000000 6 H 2.269797 1.090132 2.216422 3.380346 3.383982 7 H 3.377587 2.211384 1.089971 2.273817 3.384961 8 O 3.403727 3.505240 2.507206 1.216678 2.241885 9 O 1.216525 2.506806 3.504057 3.403823 2.242406 10 C 3.571591 3.646759 3.799571 3.809688 3.697835 11 C 4.474491 4.893175 5.084912 4.800431 4.445190 12 C 5.152644 5.665710 5.603508 5.015667 4.754871 13 C 5.112098 5.488468 5.080042 4.321997 4.398386 14 C 4.933640 4.881323 4.300716 3.896715 4.373467 15 C 3.837511 3.622195 3.291051 3.274483 3.651147 16 H 3.145420 3.128241 3.638951 3.946789 3.689769 17 H 4.916812 5.403624 5.817348 5.637034 5.109604 18 H 6.049831 6.682627 6.660967 5.989194 5.622692 19 H 4.534917 5.106674 4.679798 3.659789 3.612459 20 H 5.141306 4.989939 4.133780 3.623287 4.386368 21 H 3.717745 3.100015 2.574591 2.946315 3.638112 22 H 5.883583 5.701754 5.151548 4.932886 5.445113 23 H 6.175640 6.547381 6.035285 5.203256 5.356527 6 7 8 9 10 6 H 0.000000 7 H 2.753140 0.000000 8 O 4.565268 2.933266 0.000000 9 O 2.926047 4.561883 4.447084 0.000000 10 C 4.082663 4.333251 4.416577 4.027147 0.000000 11 C 5.360740 5.690883 5.234338 4.655468 1.453053 12 C 6.303730 6.167896 5.139752 5.417235 2.416098 13 C 6.281006 5.515048 4.147463 5.653634 2.807311 14 C 5.591192 4.488901 3.807146 5.707726 2.456759 15 C 4.208202 3.582647 3.653492 4.617646 1.343974 16 H 3.330635 4.237423 4.798530 3.469130 1.098857 17 H 5.715905 6.470331 6.183143 4.854504 2.191830 18 H 7.312283 7.251430 6.041727 6.177826 3.437796 19 H 6.014465 5.243144 3.397631 5.070493 3.118735 20 H 5.789593 4.169500 3.249029 6.060534 3.347733 21 H 3.628924 2.629352 3.421601 4.677267 2.145232 22 H 6.284698 5.197277 4.855238 6.626079 2.956165 23 H 7.360350 6.384911 4.824175 6.717659 3.863610 11 12 13 14 15 11 C 0.000000 12 C 1.344933 0.000000 13 C 2.458236 1.489655 0.000000 14 C 2.829366 2.482300 1.521674 0.000000 15 C 2.428240 2.815841 2.477710 1.488662 0.000000 16 H 2.184937 3.366617 3.869651 3.477849 2.144354 17 H 1.098416 2.149205 3.481512 3.899644 3.381112 18 H 2.145642 1.098276 2.219179 3.422619 3.905257 19 H 2.925315 2.124409 1.127060 2.164785 2.815044 20 H 3.873400 3.444393 2.173350 1.120274 2.159199 21 H 3.447077 3.909651 3.428943 2.218260 1.098661 22 H 3.176484 2.837410 2.173321 1.124997 2.127221 23 H 3.363538 2.166278 1.118947 2.177827 3.444557 16 17 18 19 20 16 H 0.000000 17 H 2.485835 0.000000 18 H 4.305950 2.531859 0.000000 19 H 4.041113 3.913650 2.784152 0.000000 20 H 4.265825 4.961097 4.323683 2.444861 0.000000 21 H 2.524791 4.313380 5.000891 3.617381 2.436779 22 H 3.953801 4.122198 3.617303 3.097427 1.812531 23 H 4.945165 4.291059 2.436239 1.811466 2.556230 21 22 23 21 H 0.000000 22 H 2.763194 0.000000 23 H 4.329633 2.464946 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116149 -0.986208 0.277463 2 6 0 -2.350719 -0.424140 -1.091731 3 6 0 -2.040636 0.888136 -1.059881 4 6 0 -1.571754 1.219558 0.323998 5 8 0 -1.648454 0.051659 1.107681 6 1 0 -2.720132 -1.042797 -1.909768 7 1 0 -2.059513 1.629422 -1.858740 8 8 0 -1.154053 2.225058 0.866954 9 8 0 -2.239879 -2.086577 0.781260 10 6 0 1.243898 -1.017774 -0.933054 11 6 0 2.301230 -1.582935 -0.112076 12 6 0 3.015470 -0.775186 0.691819 13 6 0 2.692423 0.676739 0.773228 14 6 0 2.220418 1.207550 -0.572485 15 6 0 1.196561 0.304895 -1.166662 16 1 0 0.489821 -1.713299 -1.326882 17 1 0 2.482449 -2.663880 -0.184426 18 1 0 3.842047 -1.142576 1.314721 19 1 0 1.860650 0.802171 1.523352 20 1 0 1.816124 2.245099 -0.449800 21 1 0 0.423458 0.766624 -1.796086 22 1 0 3.092518 1.262673 -1.281019 23 1 0 3.567208 1.271634 1.137772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1954520 0.5644473 0.4814279 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 440.9744109868 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 0.012538 -0.000519 -0.013196 Ang= 2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.889663108567E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9981 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 -0.000420021 -0.000245840 0.000091813 2 6 0.002001640 -0.001174091 0.001558167 3 6 -0.001091207 0.000695133 -0.002254854 4 6 -0.000303809 -0.000588242 0.000343560 5 8 0.000354120 -0.000507943 0.000711273 6 1 -0.000061960 -0.000035938 -0.000213766 7 1 0.000523155 0.000220460 0.001447774 8 8 0.000355996 -0.000123853 0.000943587 9 8 0.000193503 -0.000189359 0.000144794 10 6 -0.000858646 -0.002359461 -0.001234684 11 6 0.000991332 0.001340305 0.001215042 12 6 -0.001358298 0.001532229 -0.000279036 13 6 -0.000148105 -0.001498835 -0.000424278 14 6 -0.000483755 -0.000007693 -0.000274276 15 6 0.001302187 0.001915350 -0.001112791 16 1 -0.001980118 -0.000398188 -0.000770568 17 1 0.000327410 -0.000067676 0.000038157 18 1 0.001409665 -0.000755713 0.000670263 19 1 0.000558983 0.001657164 -0.000323812 20 1 0.000512063 -0.000542973 0.000141007 21 1 -0.000651479 0.000330589 -0.000385950 22 1 -0.000156120 0.000815371 0.000947397 23 1 -0.001016537 -0.000010799 -0.000978822 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359461 RMS 0.000943080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016290950 RMS 0.001687078 Search for a saddle point. Step number 129 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 128 129 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00026 0.00350 0.00494 0.00989 0.01302 Eigenvalues --- 0.01590 0.01916 0.02189 0.02692 0.02922 Eigenvalues --- 0.03633 0.03744 0.04026 0.04643 0.04689 Eigenvalues --- 0.04993 0.05594 0.06052 0.06615 0.07292 Eigenvalues --- 0.07950 0.08558 0.08819 0.10138 0.11019 Eigenvalues --- 0.12061 0.12296 0.12822 0.13893 0.15105 Eigenvalues --- 0.16133 0.17754 0.20318 0.22104 0.23448 Eigenvalues --- 0.25069 0.29309 0.31471 0.31562 0.32210 Eigenvalues --- 0.32790 0.33052 0.35619 0.35948 0.36127 Eigenvalues --- 0.36378 0.37127 0.37956 0.39138 0.41136 Eigenvalues --- 0.41458 0.43736 0.45939 0.49267 0.55564 Eigenvalues --- 0.62528 0.74624 0.77629 0.83929 1.18476 Eigenvalues --- 1.20111 1.85262 8.62621 Eigenvectors required to have negative eigenvalues: R10 D19 D22 D23 D21 1 0.67312 -0.46415 0.27817 0.27229 -0.25868 D29 D28 D20 A14 A15 1 0.15911 0.15310 -0.11999 -0.09652 0.08983 RFO step: Lambda0=2.964530054D-04 Lambda=-3.33178960D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.141 Iteration 1 RMS(Cart)= 0.07444580 RMS(Int)= 0.00865335 Iteration 2 RMS(Cart)= 0.01746187 RMS(Int)= 0.00028209 Iteration 3 RMS(Cart)= 0.00007322 RMS(Int)= 0.00028100 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00028100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83184 -0.00041 0.00000 -0.00024 -0.00024 2.83160 R2 2.66255 -0.00001 0.00000 -0.00022 -0.00023 2.66232 R3 2.29890 0.00014 0.00000 0.00003 0.00003 2.29892 R4 2.54884 0.00068 0.00000 -0.00011 -0.00010 2.54874 R5 2.06005 0.00011 0.00000 0.00007 0.00007 2.06012 R6 2.83132 -0.00031 0.00000 -0.00031 -0.00031 2.83101 R7 2.05975 0.00085 0.00000 0.00051 0.00051 2.06026 R8 2.66179 0.00018 0.00000 0.00018 0.00017 2.66196 R9 2.29919 0.00035 0.00000 -0.00021 -0.00021 2.29898 R10 8.18866 0.00269 0.00000 0.29322 0.29322 8.48187 R11 2.74587 0.00118 0.00000 0.00038 0.00019 2.74607 R12 2.53974 0.00107 0.00000 -0.00025 -0.00044 2.53930 R13 2.07654 0.00074 0.00000 0.00021 0.00021 2.07675 R14 2.54156 0.00026 0.00000 -0.00030 -0.00028 2.54128 R15 2.07570 0.00003 0.00000 0.00020 0.00020 2.07590 R16 2.81504 -0.00145 0.00000 -0.00023 -0.00003 2.81502 R17 2.07544 -0.00009 0.00000 -0.00009 -0.00009 2.07535 R18 2.87555 -0.00019 0.00000 -0.00004 0.00009 2.87564 R19 2.12984 -0.00034 0.00000 -0.00076 -0.00076 2.12908 R20 2.11450 -0.00003 0.00000 0.00036 0.00036 2.11486 R21 2.81316 0.00056 0.00000 -0.00031 -0.00031 2.81285 R22 2.11701 -0.00007 0.00000 -0.00033 -0.00033 2.11668 R23 2.12594 0.00001 0.00000 0.00034 0.00034 2.12628 R24 2.07617 -0.00006 0.00000 0.00005 0.00005 2.07622 A1 1.89025 -0.00015 0.00000 -0.00008 -0.00009 1.89017 A2 2.34861 0.00012 0.00000 -0.00017 -0.00017 2.34844 A3 2.04432 0.00003 0.00000 0.00026 0.00026 2.04458 A4 1.88321 0.00029 0.00000 0.00012 0.00012 1.88333 A5 2.12447 -0.00024 0.00000 0.00047 0.00047 2.12494 A6 2.27545 -0.00005 0.00000 -0.00055 -0.00055 2.27490 A7 1.88491 -0.00035 0.00000 -0.00003 -0.00004 1.88487 A8 2.26581 0.00117 0.00000 0.00131 0.00129 2.26711 A9 2.13169 -0.00072 0.00000 -0.00096 -0.00097 2.13071 A10 1.88961 0.00013 0.00000 -0.00011 -0.00011 1.88951 A11 2.34961 -0.00013 0.00000 -0.00041 -0.00041 2.34921 A12 2.04389 0.00001 0.00000 0.00049 0.00049 2.04437 A13 1.87654 0.00009 0.00000 0.00002 0.00001 1.87655 A14 0.94561 0.01629 0.00000 -0.02794 -0.02794 0.91767 A15 2.72146 -0.00062 0.00000 0.01689 0.01471 2.73617 A16 0.84303 0.00238 0.00000 -0.03815 -0.03676 0.80627 A17 1.35612 -0.00076 0.00000 0.02655 0.02601 1.38213 A18 2.10206 -0.00255 0.00000 -0.00010 0.00067 2.10272 A19 2.04391 0.00127 0.00000 -0.00210 -0.00279 2.04112 A20 2.13702 0.00130 0.00000 0.00223 0.00216 2.13918 A21 2.08352 0.00156 0.00000 0.00096 0.00055 2.08406 A22 2.05511 -0.00065 0.00000 -0.00011 0.00009 2.05520 A23 2.14455 -0.00091 0.00000 -0.00084 -0.00063 2.14392 A24 2.09772 0.00009 0.00000 -0.00009 -0.00013 2.09759 A25 2.13860 0.00002 0.00000 0.00034 0.00035 2.13895 A26 2.04683 -0.00011 0.00000 -0.00028 -0.00027 2.04656 A27 1.93792 -0.00011 0.00000 0.00056 0.00069 1.93862 A28 1.88062 -0.00006 0.00000 -0.00033 -0.00035 1.88027 A29 1.94599 -0.00010 0.00000 -0.00113 -0.00119 1.94480 A30 1.89743 0.00048 0.00000 0.00289 0.00285 1.90027 A31 1.92321 -0.00004 0.00000 -0.00165 -0.00168 1.92153 A32 1.87650 -0.00016 0.00000 -0.00021 -0.00019 1.87630 A33 1.93350 0.00043 0.00000 0.00178 0.00176 1.93526 A34 1.91577 -0.00012 0.00000 0.00122 0.00129 1.91705 A35 1.91093 -0.00010 0.00000 -0.00193 -0.00199 1.90894 A36 1.93594 0.00004 0.00000 0.00056 0.00054 1.93647 A37 1.88756 -0.00017 0.00000 -0.00049 -0.00046 1.88710 A38 1.87901 -0.00010 0.00000 -0.00131 -0.00131 1.87770 A39 2.09802 0.00103 0.00000 -0.00030 -0.00072 2.09730 A40 2.13882 -0.00033 0.00000 0.00085 0.00106 2.13988 A41 2.04632 -0.00071 0.00000 -0.00053 -0.00032 2.04600 D1 -0.00605 0.00050 0.00000 0.00235 0.00235 -0.00370 D2 -3.13758 0.00081 0.00000 -0.00167 -0.00167 -3.13926 D3 3.13652 -0.00024 0.00000 0.00149 0.00149 3.13801 D4 0.00499 0.00007 0.00000 -0.00253 -0.00253 0.00246 D5 -0.00785 -0.00026 0.00000 -0.00459 -0.00459 -0.01245 D6 3.13296 0.00034 0.00000 -0.00391 -0.00391 3.12905 D7 0.01658 -0.00052 0.00000 0.00077 0.00077 0.01736 D8 3.11569 0.00228 0.00000 0.00939 0.00940 3.12509 D9 -3.13624 -0.00087 0.00000 0.00527 0.00527 -3.13098 D10 -0.03713 0.00193 0.00000 0.01389 0.01389 -0.02324 D11 -0.02195 0.00038 0.00000 -0.00365 -0.00365 -0.02559 D12 3.10589 0.00165 0.00000 -0.00627 -0.00627 3.09962 D13 -3.12501 -0.00222 0.00000 -0.01153 -0.01152 -3.13653 D14 0.00283 -0.00094 0.00000 -0.01415 -0.01415 -0.01132 D15 -1.50770 -0.00034 0.00000 0.01194 0.01194 -1.49576 D16 1.58618 0.00282 0.00000 0.02165 0.02165 1.60783 D17 0.01771 -0.00004 0.00000 0.00505 0.00505 0.02276 D18 -3.11289 -0.00106 0.00000 0.00716 0.00716 -3.10573 D19 -1.07660 -0.00092 0.00000 -0.18433 -0.18494 -1.26154 D20 -2.31030 -0.00072 0.00000 -0.05243 -0.05214 -2.36243 D21 1.20877 -0.00031 0.00000 -0.08895 -0.08864 1.12013 D22 -0.65327 -0.00118 0.00000 0.11327 0.11320 -0.54007 D23 2.49349 -0.00083 0.00000 0.11066 0.11059 2.60408 D24 0.30342 -0.00041 0.00000 -0.00058 -0.00047 0.30295 D25 -2.83301 -0.00005 0.00000 -0.00319 -0.00309 -2.83609 D26 -2.81736 -0.00125 0.00000 -0.00244 -0.00243 -2.81979 D27 0.32940 -0.00090 0.00000 -0.00505 -0.00505 0.32435 D28 2.66663 0.00042 0.00000 0.04150 0.04188 2.70851 D29 -0.48197 -0.00008 0.00000 0.04495 0.04533 -0.43664 D30 -0.01216 0.00033 0.00000 -0.00046 -0.00063 -0.01279 D31 3.12243 -0.00017 0.00000 0.00298 0.00283 3.12526 D32 3.10748 0.00122 0.00000 0.00144 0.00138 3.10886 D33 -0.04112 0.00072 0.00000 0.00489 0.00484 -0.03628 D34 0.03679 -0.00012 0.00000 -0.00076 -0.00074 0.03605 D35 -3.11407 -0.00027 0.00000 -0.00613 -0.00611 -3.12018 D36 -3.11025 -0.00049 0.00000 0.00200 0.00202 -3.10824 D37 0.02208 -0.00065 0.00000 -0.00337 -0.00336 0.01872 D38 -0.60333 0.00037 0.00000 0.00311 0.00311 -0.60022 D39 1.47275 0.00086 0.00000 0.00675 0.00677 1.47951 D40 -2.75519 0.00056 0.00000 0.00564 0.00564 -2.74955 D41 2.54705 0.00051 0.00000 0.00820 0.00820 2.55525 D42 -1.66006 0.00100 0.00000 0.01184 0.01186 -1.64820 D43 0.39518 0.00071 0.00000 0.01073 0.01073 0.40592 D44 0.82676 -0.00052 0.00000 -0.00332 -0.00330 0.82346 D45 2.97061 -0.00026 0.00000 -0.00059 -0.00055 2.97006 D46 -1.25351 -0.00051 0.00000 -0.00260 -0.00256 -1.25607 D47 -1.23919 -0.00068 0.00000 -0.00504 -0.00506 -1.24425 D48 0.90466 -0.00042 0.00000 -0.00231 -0.00230 0.90236 D49 2.96373 -0.00067 0.00000 -0.00432 -0.00432 2.95941 D50 2.99164 -0.00075 0.00000 -0.00555 -0.00554 2.98610 D51 -1.14769 -0.00049 0.00000 -0.00281 -0.00279 -1.15048 D52 0.91138 -0.00074 0.00000 -0.00483 -0.00480 0.90658 D53 -0.55557 0.00024 0.00000 0.00244 0.00256 -0.55301 D54 2.59267 0.00071 0.00000 -0.00083 -0.00072 2.59195 D55 -2.68768 0.00007 0.00000 -0.00072 -0.00068 -2.68835 D56 0.46056 0.00054 0.00000 -0.00400 -0.00395 0.45660 D57 1.53872 0.00027 0.00000 0.00084 0.00089 1.53961 D58 -1.59622 0.00074 0.00000 -0.00243 -0.00239 -1.59862 Item Value Threshold Converged? Maximum Force 0.016291 0.000450 NO RMS Force 0.001687 0.000300 NO Maximum Displacement 0.265393 0.001800 NO RMS Displacement 0.085471 0.001200 NO Predicted change in Energy=-3.856972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084132 -1.162882 6.460584 2 6 0 -1.480942 -1.169849 7.002918 3 6 0 -1.630252 -0.076346 7.778188 4 6 0 -0.344530 0.691955 7.747305 5 8 0 0.573953 -0.016558 6.948122 6 1 0 -2.185341 -1.966675 6.763427 7 1 0 -2.501355 0.274598 8.331941 8 8 0 0.034666 1.742406 8.229801 9 8 0 0.552218 -1.900433 5.731858 10 6 0 -1.512711 1.053532 4.023611 11 6 0 -0.799489 1.641720 2.902445 12 6 0 -0.276435 2.874435 3.026037 13 6 0 -0.388374 3.609547 4.316817 14 6 0 -1.702810 3.292427 5.014913 15 6 0 -1.954730 1.825489 5.030754 16 1 0 -1.650210 -0.036709 4.009674 17 1 0 -0.715635 1.048626 1.981601 18 1 0 0.254997 3.375801 2.206088 19 1 0 0.463448 3.278022 4.975492 20 1 0 -1.690772 3.708003 6.054994 21 1 0 -2.510445 1.420119 5.887475 22 1 0 -2.548341 3.786787 4.461098 23 1 0 -0.288691 4.714280 4.168166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498417 0.000000 3 C 2.303720 1.348735 0.000000 4 C 2.272416 2.304747 1.498106 0.000000 5 O 1.408839 2.357049 2.356078 1.408649 0.000000 6 H 2.269995 1.090168 2.216125 3.380076 3.383899 7 H 3.378060 2.212232 1.090240 2.273298 3.384855 8 O 3.403665 3.504789 2.506744 1.216569 2.242205 9 O 1.216539 2.506609 3.503989 3.403918 2.242489 10 C 3.590566 3.717620 3.922664 3.919347 3.748602 11 C 4.586707 5.018284 5.235914 4.957994 4.582983 12 C 5.304057 5.798504 5.755247 5.201752 4.946084 13 C 5.240647 5.590302 5.206646 4.503611 4.582409 14 C 4.955791 4.890123 4.357705 4.009158 4.457614 15 C 3.804459 3.617451 3.357180 3.355189 3.669288 16 H 3.118945 3.205021 3.768775 4.025622 3.685346 17 H 5.034963 5.542648 5.975158 5.788633 5.240609 18 H 6.230200 6.832716 6.820542 6.186077 5.839240 19 H 4.714549 5.260672 4.846697 3.876019 3.841580 20 H 5.145028 4.973533 4.158648 3.711176 4.449607 21 H 3.589894 3.002003 2.566894 2.946248 3.564059 22 H 5.879582 5.671722 5.173951 5.023338 5.513568 23 H 6.311740 6.639297 6.146718 5.384464 5.554560 6 7 8 9 10 6 H 0.000000 7 H 2.753798 0.000000 8 O 4.564643 2.931944 0.000000 9 O 2.926218 4.562401 4.447230 0.000000 10 C 4.132877 4.488414 4.534419 3.988476 0.000000 11 C 5.463358 5.851905 5.393206 4.730701 1.453156 12 C 6.406899 6.313639 5.334551 5.550450 2.416447 13 C 6.348956 5.630968 4.356216 5.766015 2.807724 14 C 5.563119 4.554958 3.969495 5.706571 2.455905 15 C 4.175625 3.688075 3.768090 4.545198 1.343739 16 H 3.405038 4.416259 4.879910 3.360069 1.098966 17 H 5.841056 6.641892 6.331214 4.936479 2.192067 18 H 7.434154 7.398717 6.245129 6.352798 3.438185 19 H 6.141632 5.392251 3.623879 5.234154 3.124042 20 H 5.740074 4.198786 3.401542 6.048965 3.347303 21 H 3.513312 2.699577 3.473895 4.519976 2.145658 22 H 6.207642 5.226960 5.005450 6.600967 2.955437 23 H 7.414029 6.476394 5.043161 6.848846 3.862667 11 12 13 14 15 11 C 0.000000 12 C 1.344785 0.000000 13 C 2.458008 1.489642 0.000000 14 C 2.829018 2.482920 1.521724 0.000000 15 C 2.428590 2.817065 2.479121 1.488497 0.000000 16 H 2.183302 3.365941 3.870627 3.477991 2.145488 17 H 1.098519 2.148795 3.481184 3.900018 3.381746 18 H 2.145669 1.098228 2.218950 3.424829 3.907058 19 H 2.927460 2.123837 1.126660 2.166664 2.821435 20 H 3.873303 3.445253 2.174212 1.120097 2.159306 21 H 3.447735 3.910711 3.429832 2.217922 1.098687 22 H 3.176349 2.837842 2.172024 1.125178 2.126869 23 H 3.362081 2.165558 1.119138 2.176781 3.444541 16 17 18 19 20 16 H 0.000000 17 H 2.482834 0.000000 18 H 4.304413 2.531455 0.000000 19 H 4.048185 3.914566 2.778958 0.000000 20 H 4.267065 4.961422 4.325558 2.447626 0.000000 21 H 2.527546 4.314533 5.002497 3.623197 2.436050 22 H 3.953423 4.123620 3.621144 3.097469 1.811666 23 H 4.944770 4.289564 2.436570 1.811167 2.557058 21 22 23 21 H 0.000000 22 H 2.763531 0.000000 23 H 4.329400 2.460095 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.121261 -1.020615 0.262780 2 6 0 -2.358764 -0.464988 -1.108396 3 6 0 -2.112719 0.860472 -1.067095 4 6 0 -1.683348 1.208328 0.325370 5 8 0 -1.721468 0.035679 1.104942 6 1 0 -2.680247 -1.097636 -1.935965 7 1 0 -2.160554 1.605654 -1.861475 8 8 0 -1.318455 2.229534 0.876762 9 8 0 -2.199533 -2.127989 0.760336 10 6 0 1.300336 -1.057805 -0.825089 11 6 0 2.425448 -1.541891 -0.043139 12 6 0 3.155131 -0.669338 0.674260 13 6 0 2.783291 0.772877 0.702250 14 6 0 2.208963 1.215939 -0.635468 15 6 0 1.187691 0.248071 -1.121122 16 1 0 0.554077 -1.801658 -1.137349 17 1 0 2.641774 -2.618558 -0.070271 18 1 0 4.027252 -0.975542 1.267345 19 1 0 1.998587 0.909513 1.499076 20 1 0 1.773677 2.243630 -0.540634 21 1 0 0.360235 0.649669 -1.722079 22 1 0 3.034713 1.265584 -1.398159 23 1 0 3.657524 1.415258 0.977083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2013861 0.5410421 0.4610713 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 438.5250909422 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.010315 -0.000464 -0.012938 Ang= 1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.893537315956E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9981 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 -0.000326678 -0.000308406 0.000162810 2 6 0.001565553 -0.001085639 0.001249525 3 6 -0.001092819 0.000701588 -0.001723438 4 6 -0.000312673 -0.000498131 0.000208950 5 8 0.000316071 -0.000322513 0.000507527 6 1 0.000014206 -0.000152972 -0.000083530 7 1 0.000537451 0.000197205 0.001012734 8 8 0.000430910 -0.000174327 0.000971313 9 8 0.000172653 -0.000178807 0.000121970 10 6 -0.000850918 -0.002718170 -0.001579083 11 6 0.001023919 0.001320704 0.001225212 12 6 -0.001155294 0.001331945 0.000001072 13 6 -0.000260687 -0.001232564 -0.000530006 14 6 -0.000566152 0.000098488 -0.000362352 15 6 0.001691277 0.002098892 -0.000930283 16 1 -0.001904197 -0.000465874 -0.000447314 17 1 0.000250010 -0.000044853 0.000066137 18 1 0.001277812 -0.000593954 0.000554439 19 1 0.000412138 0.001574237 -0.000170259 20 1 0.000642764 -0.000500055 0.000145087 21 1 -0.000695049 0.000246098 -0.000458723 22 1 -0.000209645 0.000770941 0.000967136 23 1 -0.000960653 -0.000063833 -0.000908924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002718170 RMS 0.000899788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014847623 RMS 0.001550305 Search for a saddle point. Step number 130 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 129 130 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00025 0.00351 0.00495 0.00994 0.01299 Eigenvalues --- 0.01589 0.01908 0.02191 0.02672 0.02913 Eigenvalues --- 0.03602 0.03739 0.04024 0.04642 0.04687 Eigenvalues --- 0.04960 0.05583 0.06006 0.06591 0.07270 Eigenvalues --- 0.07951 0.08559 0.08812 0.10128 0.11001 Eigenvalues --- 0.12051 0.12266 0.12771 0.13893 0.15097 Eigenvalues --- 0.16118 0.17753 0.20299 0.22118 0.23445 Eigenvalues --- 0.25066 0.29308 0.31446 0.31511 0.32202 Eigenvalues --- 0.32788 0.33052 0.35540 0.35900 0.36118 Eigenvalues --- 0.36378 0.37113 0.37932 0.39088 0.41127 Eigenvalues --- 0.41451 0.43735 0.45938 0.49267 0.55532 Eigenvalues --- 0.62150 0.74619 0.77589 0.83864 1.18471 Eigenvalues --- 1.20111 1.83750 8.60380 Eigenvectors required to have negative eigenvalues: R10 D19 D22 D23 D21 1 -0.68053 0.46565 -0.28206 -0.27652 0.25008 D29 D28 D20 A14 A15 1 -0.16065 -0.15285 0.11147 0.09303 -0.07678 RFO step: Lambda0=2.977079011D-04 Lambda=-2.91165732D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.160 Iteration 1 RMS(Cart)= 0.07235708 RMS(Int)= 0.00862323 Iteration 2 RMS(Cart)= 0.01730078 RMS(Int)= 0.00024206 Iteration 3 RMS(Cart)= 0.00007206 RMS(Int)= 0.00024091 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83160 -0.00029 0.00000 -0.00030 -0.00030 2.83130 R2 2.66232 0.00005 0.00000 -0.00022 -0.00022 2.66210 R3 2.29892 0.00013 0.00000 0.00003 0.00003 2.29895 R4 2.54874 0.00064 0.00000 -0.00014 -0.00014 2.54860 R5 2.06012 0.00012 0.00000 0.00012 0.00012 2.06024 R6 2.83101 -0.00018 0.00000 -0.00040 -0.00040 2.83061 R7 2.06026 0.00054 0.00000 0.00018 0.00018 2.06044 R8 2.66196 0.00016 0.00000 0.00034 0.00034 2.66230 R9 2.29898 0.00037 0.00000 -0.00016 -0.00016 2.29882 R10 8.48187 0.00236 0.00000 0.29446 0.29446 8.77633 R11 2.74607 0.00109 0.00000 0.00072 0.00057 2.74664 R12 2.53930 0.00113 0.00000 0.00002 -0.00013 2.53917 R13 2.07675 0.00071 0.00000 0.00035 0.00035 2.07709 R14 2.54128 0.00043 0.00000 -0.00031 -0.00029 2.54098 R15 2.07590 -0.00001 0.00000 0.00021 0.00021 2.07611 R16 2.81502 -0.00136 0.00000 -0.00085 -0.00068 2.81433 R17 2.07535 -0.00007 0.00000 0.00003 0.00003 2.07538 R18 2.87564 -0.00034 0.00000 -0.00038 -0.00028 2.87536 R19 2.12908 -0.00025 0.00000 -0.00043 -0.00043 2.12865 R20 2.11486 -0.00003 0.00000 0.00042 0.00042 2.11528 R21 2.81285 0.00061 0.00000 -0.00044 -0.00045 2.81240 R22 2.11668 -0.00004 0.00000 -0.00007 -0.00007 2.11660 R23 2.12628 0.00002 0.00000 0.00022 0.00022 2.12650 R24 2.07622 -0.00010 0.00000 0.00004 0.00004 2.07626 A1 1.89017 -0.00011 0.00000 -0.00011 -0.00011 1.89005 A2 2.34844 0.00010 0.00000 -0.00012 -0.00012 2.34832 A3 2.04458 0.00001 0.00000 0.00023 0.00023 2.04481 A4 1.88333 0.00022 0.00000 0.00017 0.00017 1.88351 A5 2.12494 -0.00024 0.00000 0.00031 0.00030 2.12524 A6 2.27490 0.00002 0.00000 -0.00046 -0.00046 2.27443 A7 1.88487 -0.00029 0.00000 0.00000 -0.00001 1.88486 A8 2.26711 0.00101 0.00000 0.00070 0.00069 2.26779 A9 2.13071 -0.00065 0.00000 -0.00048 -0.00049 2.13023 A10 1.88951 0.00012 0.00000 -0.00013 -0.00013 1.88937 A11 2.34921 -0.00006 0.00000 -0.00005 -0.00005 2.34915 A12 2.04437 -0.00004 0.00000 0.00017 0.00017 2.04454 A13 1.87655 0.00007 0.00000 0.00000 0.00000 1.87655 A14 0.91767 0.01485 0.00000 -0.02545 -0.02545 0.89222 A15 2.73617 -0.00060 0.00000 0.00909 0.00700 2.74317 A16 0.80627 0.00236 0.00000 -0.03459 -0.03372 0.77255 A17 1.38213 -0.00092 0.00000 0.02474 0.02447 1.40660 A18 2.10272 -0.00263 0.00000 -0.00132 -0.00078 2.10194 A19 2.04112 0.00144 0.00000 -0.00015 -0.00056 2.04056 A20 2.13918 0.00120 0.00000 0.00149 0.00137 2.14055 A21 2.08406 0.00147 0.00000 0.00133 0.00101 2.08508 A22 2.05520 -0.00067 0.00000 -0.00031 -0.00015 2.05505 A23 2.14392 -0.00081 0.00000 -0.00101 -0.00086 2.14306 A24 2.09759 0.00019 0.00000 0.00051 0.00050 2.09809 A25 2.13895 -0.00003 0.00000 -0.00029 -0.00029 2.13866 A26 2.04656 -0.00016 0.00000 -0.00029 -0.00029 2.04627 A27 1.93862 -0.00013 0.00000 0.00069 0.00074 1.93935 A28 1.88027 -0.00002 0.00000 0.00023 0.00024 1.88051 A29 1.94480 -0.00005 0.00000 -0.00153 -0.00158 1.94322 A30 1.90027 0.00037 0.00000 0.00242 0.00241 1.90269 A31 1.92153 -0.00001 0.00000 -0.00174 -0.00177 1.91976 A32 1.87630 -0.00015 0.00000 0.00008 0.00009 1.87639 A33 1.93526 0.00036 0.00000 0.00200 0.00200 1.93727 A34 1.91705 -0.00020 0.00000 0.00037 0.00045 1.91751 A35 1.90894 -0.00001 0.00000 -0.00105 -0.00113 1.90781 A36 1.93647 0.00012 0.00000 -0.00038 -0.00041 1.93606 A37 1.88710 -0.00020 0.00000 0.00008 0.00011 1.88721 A38 1.87770 -0.00008 0.00000 -0.00115 -0.00115 1.87655 A39 2.09730 0.00118 0.00000 0.00079 0.00048 2.09778 A40 2.13988 -0.00049 0.00000 0.00000 0.00016 2.14004 A41 2.04600 -0.00069 0.00000 -0.00078 -0.00063 2.04537 D1 -0.00370 0.00042 0.00000 0.00211 0.00211 -0.00160 D2 -3.13926 0.00078 0.00000 -0.00134 -0.00134 -3.14059 D3 3.13801 -0.00023 0.00000 0.00160 0.00160 3.13962 D4 0.00246 0.00012 0.00000 -0.00184 -0.00184 0.00062 D5 -0.01245 -0.00017 0.00000 -0.00344 -0.00344 -0.01589 D6 3.12905 0.00036 0.00000 -0.00304 -0.00304 3.12601 D7 0.01736 -0.00048 0.00000 0.00005 0.00005 0.01741 D8 3.12509 0.00205 0.00000 0.00744 0.00744 3.13253 D9 -3.13098 -0.00088 0.00000 0.00390 0.00390 -3.12708 D10 -0.02324 0.00166 0.00000 0.01128 0.01129 -0.01195 D11 -0.02559 0.00040 0.00000 -0.00219 -0.00219 -0.02778 D12 3.09962 0.00157 0.00000 -0.00367 -0.00367 3.09595 D13 -3.13653 -0.00194 0.00000 -0.00890 -0.00890 3.13776 D14 -0.01132 -0.00076 0.00000 -0.01038 -0.01038 -0.02169 D15 -1.49576 -0.00045 0.00000 0.01154 0.01154 -1.48421 D16 1.60783 0.00241 0.00000 0.01985 0.01985 1.62768 D17 0.02276 -0.00011 0.00000 0.00347 0.00347 0.02623 D18 -3.10573 -0.00106 0.00000 0.00465 0.00466 -3.10107 D19 -1.26154 -0.00088 0.00000 -0.18129 -0.18167 -1.44321 D20 -2.36243 -0.00062 0.00000 -0.04904 -0.04877 -2.41120 D21 1.12013 -0.00031 0.00000 -0.08335 -0.08324 1.03689 D22 -0.54007 -0.00112 0.00000 0.11251 0.11233 -0.42773 D23 2.60408 -0.00076 0.00000 0.11004 0.10984 2.71392 D24 0.30295 -0.00047 0.00000 -0.00098 -0.00075 0.30219 D25 -2.83609 -0.00011 0.00000 -0.00346 -0.00325 -2.83934 D26 -2.81979 -0.00117 0.00000 -0.00224 -0.00224 -2.82203 D27 0.32435 -0.00081 0.00000 -0.00471 -0.00474 0.31961 D28 2.70851 0.00054 0.00000 0.03942 0.03991 2.74841 D29 -0.43664 -0.00002 0.00000 0.04360 0.04410 -0.39253 D30 -0.01279 0.00042 0.00000 -0.00040 -0.00068 -0.01347 D31 3.12526 -0.00014 0.00000 0.00378 0.00351 3.12877 D32 3.10886 0.00116 0.00000 0.00091 0.00087 3.10974 D33 -0.03628 0.00060 0.00000 0.00509 0.00507 -0.03121 D34 0.03605 -0.00016 0.00000 -0.00115 -0.00118 0.03486 D35 -3.12018 -0.00023 0.00000 -0.00717 -0.00720 -3.12738 D36 -3.10824 -0.00054 0.00000 0.00146 0.00144 -3.10679 D37 0.01872 -0.00061 0.00000 -0.00456 -0.00457 0.01415 D38 -0.60022 0.00040 0.00000 0.00431 0.00429 -0.59594 D39 1.47951 0.00076 0.00000 0.00780 0.00781 1.48732 D40 -2.74955 0.00054 0.00000 0.00716 0.00716 -2.74239 D41 2.55525 0.00046 0.00000 0.01002 0.00999 2.56524 D42 -1.64820 0.00083 0.00000 0.01351 0.01351 -1.63469 D43 0.40592 0.00061 0.00000 0.01287 0.01287 0.41878 D44 0.82346 -0.00057 0.00000 -0.00501 -0.00497 0.81849 D45 2.97006 -0.00031 0.00000 -0.00388 -0.00382 2.96624 D46 -1.25607 -0.00054 0.00000 -0.00567 -0.00562 -1.26169 D47 -1.24425 -0.00070 0.00000 -0.00721 -0.00722 -1.25147 D48 0.90236 -0.00044 0.00000 -0.00608 -0.00607 0.89629 D49 2.95941 -0.00067 0.00000 -0.00787 -0.00787 2.95155 D50 2.98610 -0.00073 0.00000 -0.00773 -0.00773 2.97837 D51 -1.15048 -0.00048 0.00000 -0.00660 -0.00658 -1.15705 D52 0.90658 -0.00070 0.00000 -0.00839 -0.00838 0.89820 D53 -0.55301 0.00015 0.00000 0.00334 0.00348 -0.54952 D54 2.59195 0.00068 0.00000 -0.00062 -0.00049 2.59146 D55 -2.68835 0.00007 0.00000 0.00174 0.00180 -2.68655 D56 0.45660 0.00060 0.00000 -0.00222 -0.00218 0.45443 D57 1.53961 0.00023 0.00000 0.00330 0.00336 1.54297 D58 -1.59862 0.00076 0.00000 -0.00066 -0.00061 -1.59923 Item Value Threshold Converged? Maximum Force 0.014848 0.000450 NO RMS Force 0.001550 0.000300 NO Maximum Displacement 0.256472 0.001800 NO RMS Displacement 0.083135 0.001200 NO Predicted change in Energy=-3.733087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150296 -1.202977 6.501166 2 6 0 -1.540957 -1.164106 7.057344 3 6 0 -1.637038 -0.084051 7.859300 4 6 0 -0.320663 0.630205 7.833275 5 8 0 0.560710 -0.098746 7.010714 6 1 0 -2.281761 -1.922901 6.804277 7 1 0 -2.485406 0.286973 8.435014 8 8 0 0.105754 1.653732 8.333673 9 8 0 0.447089 -1.948487 5.747941 10 6 0 -1.427645 1.054194 3.978399 11 6 0 -0.766722 1.684616 2.847784 12 6 0 -0.300695 2.939980 2.969885 13 6 0 -0.421424 3.661302 4.267220 14 6 0 -1.701672 3.274108 4.992639 15 6 0 -1.884209 1.797108 5.000690 16 1 0 -1.514491 -0.041299 3.956427 17 1 0 -0.671448 1.102118 1.921172 18 1 0 0.194686 3.469004 2.144739 19 1 0 0.462385 3.373558 4.903570 20 1 0 -1.685836 3.680968 6.036068 21 1 0 -2.399206 1.359584 5.867012 22 1 0 -2.582484 3.732891 4.463512 23 1 0 -0.384584 4.770522 4.121486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498260 0.000000 3 C 2.303677 1.348661 0.000000 4 C 2.272465 2.304504 1.497893 0.000000 5 O 1.408721 2.356729 2.355931 1.408827 0.000000 6 H 2.270090 1.090230 2.215877 3.379806 3.383755 7 H 3.378233 2.212598 1.090336 2.272886 3.384705 8 O 3.403591 3.504410 2.506440 1.216485 2.242405 9 O 1.216553 2.506415 3.503933 3.404073 2.242554 10 C 3.618120 3.796524 4.049795 4.033019 3.804965 11 C 4.697379 5.141503 5.385251 5.115259 4.719369 12 C 5.445792 5.923605 5.902284 5.384053 5.128760 13 C 5.359592 5.685306 5.329955 4.681287 4.757027 14 C 4.972596 4.897610 4.415785 4.119057 4.535101 15 C 3.776028 3.621662 3.430963 3.439459 3.689456 16 H 3.112269 3.298042 3.905031 4.111703 3.693025 17 H 5.153776 5.680852 6.131943 5.941272 5.372497 18 H 6.397255 6.972220 6.973925 6.378386 6.044876 19 H 4.885936 5.407636 5.009888 4.089294 4.062834 20 H 5.140731 4.953659 4.183530 3.794840 4.503681 21 H 3.467919 2.919331 2.575693 2.952715 3.492260 22 H 5.867739 5.638557 5.195603 5.108601 5.572194 23 H 6.434318 6.721329 6.253541 5.560907 5.740295 6 7 8 9 10 6 H 0.000000 7 H 2.753963 0.000000 8 O 4.564162 2.931281 0.000000 9 O 2.926281 4.562583 4.447302 0.000000 10 C 4.192636 4.644233 4.656089 3.957524 0.000000 11 C 5.564473 6.010360 5.554921 4.804548 1.453459 12 C 6.501907 6.455931 5.530810 5.672203 2.417293 13 C 6.409433 5.746010 4.565555 5.866564 2.809432 14 C 5.534206 4.624626 4.129760 5.697645 2.455971 15 C 4.153245 3.799543 3.884493 4.474686 1.343671 16 H 3.498483 4.594365 4.965743 3.270273 1.099149 17 H 5.965615 6.810657 6.482938 5.020107 2.192331 18 H 7.544317 7.541604 6.450274 6.511219 3.438834 19 H 6.260631 5.539637 3.853647 5.388633 3.131710 20 H 5.687584 4.232430 3.549433 6.026869 3.346730 21 H 3.415694 2.784342 3.527856 4.365650 2.145706 22 H 6.128425 5.258955 5.150502 6.565525 2.957094 23 H 7.456444 6.566749 5.262826 6.962910 3.862582 11 12 13 14 15 11 C 0.000000 12 C 1.344630 0.000000 13 C 2.457909 1.489282 0.000000 14 C 2.828608 2.483126 1.521574 0.000000 15 C 2.428258 2.817418 2.480511 1.488259 0.000000 16 H 2.183352 3.366688 3.873066 3.478606 2.146373 17 H 1.098631 2.148254 3.480787 3.900361 3.381898 18 H 2.145372 1.098242 2.218445 3.427054 3.908132 19 H 2.930783 2.123539 1.126434 2.168171 2.828626 20 H 3.872383 3.445165 2.174385 1.120058 2.158770 21 H 3.447665 3.910850 3.430578 2.217315 1.098710 22 H 3.178522 2.840105 2.171138 1.125294 2.126829 23 H 3.360232 2.164279 1.119359 2.175519 3.444279 16 17 18 19 20 16 H 0.000000 17 H 2.482012 0.000000 18 H 4.304152 2.530280 0.000000 19 H 4.057877 3.916595 2.773431 0.000000 20 H 4.267263 4.961030 4.327094 2.447837 0.000000 21 H 2.528939 4.315216 5.003324 3.629465 2.434400 22 H 3.955029 4.127532 3.627537 3.097418 1.810968 23 H 4.945457 4.287290 2.436603 1.811220 2.558517 21 22 23 21 H 0.000000 22 H 2.763329 0.000000 23 H 4.328979 2.454470 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.125690 -1.051483 0.244308 2 6 0 -2.366418 -0.497706 -1.126883 3 6 0 -2.182868 0.837331 -1.073282 4 6 0 -1.792689 1.194892 0.328001 5 8 0 -1.791785 0.016497 1.100124 6 1 0 -2.641699 -1.138796 -1.964633 7 1 0 -2.258240 1.586408 -1.861974 8 8 0 -1.481512 2.227452 0.890873 9 8 0 -2.159273 -2.165065 0.732987 10 6 0 1.361483 -1.089654 -0.719517 11 6 0 2.544899 -1.498702 0.018554 12 6 0 3.283502 -0.570251 0.651385 13 6 0 2.866597 0.859366 0.632839 14 6 0 2.199387 1.218728 -0.686585 15 6 0 1.187661 0.196227 -1.068442 16 1 0 0.626528 -1.872375 -0.954713 17 1 0 2.795209 -2.568358 0.031600 18 1 0 4.193708 -0.821248 1.212331 19 1 0 2.129496 1.012931 1.470666 20 1 0 1.733480 2.234639 -0.613203 21 1 0 0.313220 0.542752 -1.636277 22 1 0 2.977995 1.260958 -1.497925 23 1 0 3.735679 1.539538 0.819991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2085472 0.5188652 0.4422844 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 436.2155376240 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.008396 -0.000044 -0.011831 Ang= 1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.897342143426E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9981 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 -0.000221538 -0.000362943 0.000217563 2 6 0.001138751 -0.001001190 0.000920663 3 6 -0.001057120 0.000675728 -0.001292798 4 6 -0.000247718 -0.000409440 0.000089641 5 8 0.000271171 -0.000139392 0.000356955 6 1 0.000072288 -0.000242626 0.000017276 7 1 0.000485593 0.000240619 0.000722243 8 8 0.000463853 -0.000216393 0.000948232 9 8 0.000149648 -0.000160308 0.000090275 10 6 -0.000816545 -0.002588702 -0.001850980 11 6 0.000969527 0.001012468 0.001263420 12 6 -0.000815311 0.000994799 0.000055938 13 6 -0.000362842 -0.000878228 -0.000550826 14 6 -0.000720808 0.000153803 -0.000251250 15 6 0.002041212 0.002013502 -0.000734653 16 1 -0.001740160 -0.000431478 -0.000273435 17 1 0.000183377 -0.000033431 0.000094756 18 1 0.001093697 -0.000426423 0.000450657 19 1 0.000247819 0.001488574 -0.000071121 20 1 0.000725907 -0.000432759 0.000138498 21 1 -0.000764288 0.000149777 -0.000490257 22 1 -0.000235205 0.000698413 0.000952789 23 1 -0.000861307 -0.000104371 -0.000803587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002588702 RMS 0.000828715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013097499 RMS 0.001374645 Search for a saddle point. Step number 131 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 130 131 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00015 0.00351 0.00493 0.00999 0.01297 Eigenvalues --- 0.01588 0.01900 0.02195 0.02649 0.02901 Eigenvalues --- 0.03564 0.03736 0.04023 0.04640 0.04685 Eigenvalues --- 0.04924 0.05570 0.05964 0.06569 0.07254 Eigenvalues --- 0.07952 0.08560 0.08805 0.10116 0.10982 Eigenvalues --- 0.12035 0.12236 0.12725 0.13894 0.15090 Eigenvalues --- 0.16091 0.17753 0.20299 0.22111 0.23445 Eigenvalues --- 0.25061 0.29307 0.31381 0.31493 0.32197 Eigenvalues --- 0.32786 0.33051 0.35443 0.35867 0.36112 Eigenvalues --- 0.36378 0.37102 0.37906 0.39044 0.41119 Eigenvalues --- 0.41446 0.43733 0.45938 0.49268 0.55501 Eigenvalues --- 0.61820 0.74615 0.77553 0.83799 1.18467 Eigenvalues --- 1.20111 1.82453 8.56972 Eigenvectors required to have negative eigenvalues: R10 D19 D22 D23 D21 1 0.66899 -0.47798 0.28971 0.28516 -0.24893 D29 D28 D20 A14 A15 1 0.16219 0.15758 -0.10860 -0.08889 0.06336 RFO step: Lambda0=2.172578688D-04 Lambda=-2.45307634D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.216 Iteration 1 RMS(Cart)= 0.07403129 RMS(Int)= 0.00844705 Iteration 2 RMS(Cart)= 0.01694798 RMS(Int)= 0.00028893 Iteration 3 RMS(Cart)= 0.00006705 RMS(Int)= 0.00028815 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00028815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83130 -0.00016 0.00000 -0.00033 -0.00033 2.83097 R2 2.66210 0.00011 0.00000 -0.00012 -0.00012 2.66197 R3 2.29895 0.00012 0.00000 0.00003 0.00003 2.29898 R4 2.54860 0.00064 0.00000 -0.00007 -0.00007 2.54853 R5 2.06024 0.00012 0.00000 0.00011 0.00011 2.06035 R6 2.83061 -0.00003 0.00000 -0.00031 -0.00031 2.83030 R7 2.06044 0.00036 0.00000 0.00064 0.00064 2.06107 R8 2.66230 0.00010 0.00000 0.00032 0.00032 2.66262 R9 2.29882 0.00037 0.00000 -0.00011 -0.00011 2.29872 R10 8.77633 0.00201 0.00000 0.29382 0.29382 9.07015 R11 2.74664 0.00079 0.00000 0.00039 0.00028 2.74692 R12 2.53917 0.00107 0.00000 0.00007 -0.00006 2.53911 R13 2.07709 0.00057 0.00000 0.00039 0.00039 2.07748 R14 2.54098 0.00057 0.00000 -0.00026 -0.00022 2.54076 R15 2.07611 -0.00005 0.00000 0.00021 0.00021 2.07632 R16 2.81433 -0.00104 0.00000 -0.00113 -0.00098 2.81335 R17 2.07538 -0.00005 0.00000 0.00011 0.00011 2.07548 R18 2.87536 -0.00033 0.00000 -0.00040 -0.00035 2.87501 R19 2.12865 -0.00023 0.00000 -0.00025 -0.00025 2.12840 R20 2.11528 -0.00003 0.00000 0.00049 0.00049 2.11577 R21 2.81240 0.00064 0.00000 -0.00043 -0.00045 2.81195 R22 2.11660 -0.00002 0.00000 0.00014 0.00014 2.11674 R23 2.12650 0.00002 0.00000 0.00014 0.00014 2.12664 R24 2.07626 -0.00009 0.00000 0.00007 0.00007 2.07633 A1 1.89005 -0.00006 0.00000 -0.00010 -0.00010 1.88996 A2 2.34832 0.00008 0.00000 -0.00002 -0.00002 2.34830 A3 2.04481 -0.00002 0.00000 0.00012 0.00012 2.04493 A4 1.88351 0.00014 0.00000 0.00024 0.00024 1.88375 A5 2.12524 -0.00023 0.00000 0.00014 0.00014 2.12538 A6 2.27443 0.00009 0.00000 -0.00037 -0.00037 2.27406 A7 1.88486 -0.00025 0.00000 -0.00010 -0.00010 1.88476 A8 2.26779 0.00088 0.00000 0.00053 0.00051 2.26831 A9 2.13023 -0.00058 0.00000 -0.00024 -0.00025 2.12997 A10 1.88937 0.00012 0.00000 -0.00004 -0.00004 1.88934 A11 2.34915 -0.00002 0.00000 0.00012 0.00012 2.34927 A12 2.04454 -0.00009 0.00000 -0.00009 -0.00010 2.04444 A13 1.87655 0.00006 0.00000 -0.00005 -0.00005 1.87650 A14 0.89222 0.01310 0.00000 -0.02089 -0.02089 0.87133 A15 2.74317 -0.00052 0.00000 -0.00330 -0.00563 2.73754 A16 0.77255 0.00209 0.00000 -0.03878 -0.03873 0.73382 A17 1.40660 -0.00091 0.00000 0.03037 0.03053 1.43713 A18 2.10194 -0.00239 0.00000 -0.00104 -0.00076 2.10118 A19 2.04056 0.00138 0.00000 0.00068 0.00064 2.04120 A20 2.14055 0.00102 0.00000 0.00038 0.00014 2.14068 A21 2.08508 0.00130 0.00000 0.00161 0.00137 2.08645 A22 2.05505 -0.00063 0.00000 -0.00041 -0.00029 2.05476 A23 2.14306 -0.00067 0.00000 -0.00120 -0.00108 2.14198 A24 2.09809 0.00022 0.00000 0.00161 0.00161 2.09970 A25 2.13866 -0.00003 0.00000 -0.00069 -0.00070 2.13795 A26 2.04627 -0.00019 0.00000 -0.00102 -0.00103 2.04524 A27 1.93935 -0.00011 0.00000 0.00235 0.00222 1.94158 A28 1.88051 -0.00001 0.00000 0.00014 0.00022 1.88073 A29 1.94322 0.00000 0.00000 -0.00198 -0.00200 1.94122 A30 1.90269 0.00026 0.00000 0.00190 0.00197 1.90466 A31 1.91976 0.00001 0.00000 -0.00208 -0.00208 1.91768 A32 1.87639 -0.00014 0.00000 -0.00026 -0.00028 1.87611 A33 1.93727 0.00023 0.00000 0.00300 0.00305 1.94032 A34 1.91751 -0.00023 0.00000 -0.00059 -0.00045 1.91706 A35 1.90781 0.00007 0.00000 -0.00076 -0.00093 1.90688 A36 1.93606 0.00022 0.00000 -0.00087 -0.00094 1.93512 A37 1.88721 -0.00022 0.00000 0.00008 0.00013 1.88733 A38 1.87655 -0.00008 0.00000 -0.00100 -0.00099 1.87556 A39 2.09778 0.00122 0.00000 0.00168 0.00148 2.09926 A40 2.14004 -0.00059 0.00000 -0.00018 -0.00008 2.13995 A41 2.04537 -0.00063 0.00000 -0.00150 -0.00140 2.04397 D1 -0.00160 0.00034 0.00000 0.00236 0.00236 0.00076 D2 -3.14059 0.00072 0.00000 -0.00098 -0.00098 -3.14158 D3 3.13962 -0.00021 0.00000 0.00239 0.00239 -3.14118 D4 0.00062 0.00016 0.00000 -0.00096 -0.00096 -0.00034 D5 -0.01589 -0.00009 0.00000 -0.00284 -0.00284 -0.01873 D6 3.12601 0.00035 0.00000 -0.00286 -0.00286 3.12314 D7 0.01741 -0.00044 0.00000 -0.00090 -0.00090 0.01651 D8 3.13253 0.00181 0.00000 0.00732 0.00732 3.13985 D9 -3.12708 -0.00086 0.00000 0.00283 0.00283 -3.12425 D10 -0.01195 0.00138 0.00000 0.01105 0.01105 -0.00091 D11 -0.02778 0.00039 0.00000 -0.00084 -0.00084 -0.02862 D12 3.09595 0.00145 0.00000 -0.00178 -0.00178 3.09417 D13 3.13776 -0.00166 0.00000 -0.00829 -0.00828 3.12947 D14 -0.02169 -0.00060 0.00000 -0.00923 -0.00923 -0.03092 D15 -1.48421 -0.00051 0.00000 0.01343 0.01343 -1.47079 D16 1.62768 0.00202 0.00000 0.02265 0.02265 1.65033 D17 0.02623 -0.00016 0.00000 0.00231 0.00231 0.02854 D18 -3.10107 -0.00101 0.00000 0.00306 0.00306 -3.09801 D19 -1.44321 -0.00078 0.00000 -0.18336 -0.18350 -1.62671 D20 -2.41120 -0.00054 0.00000 -0.04960 -0.04928 -2.46048 D21 1.03689 -0.00031 0.00000 -0.07901 -0.07920 0.95770 D22 -0.42773 -0.00104 0.00000 0.11366 0.11320 -0.31454 D23 2.71392 -0.00067 0.00000 0.11158 0.11103 2.82495 D24 0.30219 -0.00053 0.00000 -0.00487 -0.00427 0.29792 D25 -2.83934 -0.00016 0.00000 -0.00695 -0.00643 -2.84578 D26 -2.82203 -0.00109 0.00000 -0.00556 -0.00558 -2.82761 D27 0.31961 -0.00072 0.00000 -0.00764 -0.00774 0.31188 D28 2.74841 0.00065 0.00000 0.03627 0.03723 2.78565 D29 -0.39253 0.00002 0.00000 0.03894 0.03993 -0.35260 D30 -0.01347 0.00051 0.00000 0.00242 0.00176 -0.01171 D31 3.12877 -0.00012 0.00000 0.00509 0.00447 3.13323 D32 3.10974 0.00110 0.00000 0.00315 0.00315 3.11289 D33 -0.03121 0.00048 0.00000 0.00582 0.00585 -0.02536 D34 0.03486 -0.00017 0.00000 -0.00185 -0.00201 0.03285 D35 -3.12738 -0.00015 0.00000 -0.00775 -0.00787 -3.13525 D36 -3.10679 -0.00057 0.00000 0.00034 0.00026 -3.10653 D37 0.01415 -0.00054 0.00000 -0.00555 -0.00559 0.00856 D38 -0.59594 0.00045 0.00000 0.00981 0.00972 -0.58621 D39 1.48732 0.00069 0.00000 0.01358 0.01358 1.50090 D40 -2.74239 0.00051 0.00000 0.01222 0.01224 -2.73015 D41 2.56524 0.00042 0.00000 0.01540 0.01527 2.58051 D42 -1.63469 0.00067 0.00000 0.01917 0.01913 -1.61556 D43 0.41878 0.00049 0.00000 0.01781 0.01779 0.43658 D44 0.81849 -0.00065 0.00000 -0.01138 -0.01129 0.80719 D45 2.96624 -0.00038 0.00000 -0.01084 -0.01072 2.95553 D46 -1.26169 -0.00057 0.00000 -0.01285 -0.01273 -1.27442 D47 -1.25147 -0.00073 0.00000 -0.01416 -0.01416 -1.26562 D48 0.89629 -0.00045 0.00000 -0.01362 -0.01358 0.88271 D49 2.95155 -0.00064 0.00000 -0.01562 -0.01560 2.93595 D50 2.97837 -0.00071 0.00000 -0.01375 -0.01377 2.96460 D51 -1.15705 -0.00044 0.00000 -0.01321 -0.01320 -1.17025 D52 0.89820 -0.00063 0.00000 -0.01522 -0.01521 0.88299 D53 -0.54952 0.00008 0.00000 0.00566 0.00593 -0.54359 D54 2.59146 0.00068 0.00000 0.00313 0.00338 2.59484 D55 -2.68655 0.00007 0.00000 0.00492 0.00504 -2.68152 D56 0.45443 0.00066 0.00000 0.00239 0.00248 0.45691 D57 1.54297 0.00017 0.00000 0.00657 0.00670 1.54967 D58 -1.59923 0.00076 0.00000 0.00405 0.00414 -1.59509 Item Value Threshold Converged? Maximum Force 0.013097 0.000450 NO RMS Force 0.001375 0.000300 NO Maximum Displacement 0.247325 0.001800 NO RMS Displacement 0.084424 0.001200 NO Predicted change in Energy=-4.306498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216283 -1.240404 6.546210 2 6 0 -1.600500 -1.149528 7.111841 3 6 0 -1.642554 -0.083937 7.937390 4 6 0 -0.294556 0.568578 7.919430 5 8 0 0.548463 -0.183296 7.077244 6 1 0 -2.377934 -1.865850 6.844981 7 1 0 -2.468195 0.310008 8.531269 8 8 0 0.181117 1.560778 8.438055 9 8 0 0.341366 -1.994972 5.771812 10 6 0 -1.343804 1.055304 3.925020 11 6 0 -0.734467 1.728709 2.790027 12 6 0 -0.326480 3.003580 2.916364 13 6 0 -0.458537 3.708822 4.220821 14 6 0 -1.698295 3.248814 4.973162 15 6 0 -1.812076 1.765169 4.965299 16 1 0 -1.383612 -0.042781 3.890298 17 1 0 -0.626468 1.160252 1.855988 18 1 0 0.134293 3.560356 2.089353 19 1 0 0.455301 3.470162 4.834416 20 1 0 -1.674202 3.641707 6.021850 21 1 0 -2.285959 1.294693 5.837845 22 1 0 -2.613690 3.672992 4.474583 23 1 0 -0.488841 4.819142 4.080052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498084 0.000000 3 C 2.303703 1.348623 0.000000 4 C 2.272505 2.304253 1.497731 0.000000 5 O 1.408656 2.356448 2.355903 1.408997 0.000000 6 H 2.270062 1.090291 2.215706 3.379548 3.383597 7 H 3.378661 2.213124 1.090674 2.272865 3.384932 8 O 3.403473 3.504107 2.506298 1.216428 2.242442 9 O 1.216568 2.506252 3.503958 3.404182 2.242591 10 C 3.662269 3.883684 4.181654 4.158501 3.879603 11 C 4.815917 5.264251 5.532238 5.277329 4.866406 12 C 5.585636 6.039327 6.039496 5.564254 5.313627 13 C 5.473660 5.767638 5.440570 4.854661 4.931712 14 C 4.982360 4.891720 4.460603 4.223108 4.610256 15 C 3.752240 3.625999 3.504462 3.530097 3.718733 16 H 3.138603 3.413249 4.055576 4.218259 3.729515 17 H 5.284845 5.823042 6.289983 6.101276 5.517889 18 H 6.560013 7.100557 7.116009 6.566921 6.250242 19 H 5.056747 5.545676 5.163435 4.301021 4.287973 20 H 5.122059 4.914209 4.189357 3.866310 4.548048 21 H 3.348441 2.840271 2.592813 2.970846 3.428485 22 H 5.846422 5.589131 5.200831 5.184856 5.625301 23 H 6.547848 6.786203 6.344311 5.731131 5.923136 6 7 8 9 10 6 H 0.000000 7 H 2.754283 0.000000 8 O 4.563815 2.931206 0.000000 9 O 2.926253 4.563023 4.447235 0.000000 10 C 4.257785 4.799714 4.790446 3.943935 0.000000 11 C 5.662552 6.162824 5.724222 4.890221 1.453608 12 C 6.584364 6.585548 5.729608 5.795268 2.418288 13 C 6.453469 5.845565 4.775805 5.964787 2.812890 14 C 5.488661 4.678617 4.288023 5.682900 2.456776 15 C 4.127674 3.906934 4.009318 4.407543 1.343639 16 H 3.611427 4.779058 5.069702 3.213518 1.099355 17 H 6.092206 6.976694 6.643510 5.121115 2.192368 18 H 7.640091 7.670463 6.656315 6.668212 3.439437 19 H 6.367308 5.674516 4.087437 5.546114 3.145682 20 H 5.613018 4.245919 3.689243 5.991426 3.345943 21 H 3.318405 2.873561 3.594211 4.210593 2.145661 22 H 6.029356 5.271388 5.289754 6.522344 2.960898 23 H 7.476805 6.638032 5.482514 7.069897 3.862832 11 12 13 14 15 11 C 0.000000 12 C 1.344512 0.000000 13 C 2.458486 1.488762 0.000000 14 C 2.829446 2.484438 1.521389 0.000000 15 C 2.427835 2.817587 2.482761 1.488022 0.000000 16 H 2.184070 3.368441 3.878083 3.479398 2.146600 17 H 1.098743 2.147615 3.480782 3.902265 3.382219 18 H 2.144905 1.098297 2.217350 3.431004 3.909235 19 H 2.937300 2.123159 1.126302 2.169383 2.839917 20 H 3.871349 3.444939 2.173948 1.120131 2.157940 21 H 3.447418 3.910870 3.432529 2.216216 1.098749 22 H 3.185820 2.847365 2.170337 1.125368 2.126776 23 H 3.357867 2.162590 1.119618 2.174018 3.444033 16 17 18 19 20 16 H 0.000000 17 H 2.481728 0.000000 18 H 4.304652 2.528580 0.000000 19 H 4.075993 3.921344 2.765240 0.000000 20 H 4.266545 4.960823 4.329180 2.444219 0.000000 21 H 2.529032 4.315920 5.004202 3.640610 2.432402 22 H 3.957454 4.137626 3.640524 3.096663 1.810428 23 H 4.947212 4.284025 2.436333 1.811136 2.561642 21 22 23 21 H 0.000000 22 H 2.760832 0.000000 23 H 4.329112 2.446283 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.133217 -1.078065 0.221176 2 6 0 -2.366766 -0.522450 -1.150321 3 6 0 -2.242268 0.818661 -1.081738 4 6 0 -1.900666 1.179836 0.331082 5 8 0 -1.868059 -0.004460 1.093743 6 1 0 -2.592287 -1.167105 -2.000200 7 1 0 -2.338122 1.572068 -1.864528 8 8 0 -1.645985 2.219320 0.909275 9 8 0 -2.127684 -2.196758 0.699229 10 6 0 1.432686 -1.120567 -0.612337 11 6 0 2.666026 -1.453250 0.081328 12 6 0 3.404474 -0.471841 0.628357 13 6 0 2.942672 0.941917 0.561739 14 6 0 2.186789 1.214643 -0.730116 15 6 0 1.195266 0.140864 -1.009563 16 1 0 0.716152 -1.938364 -0.774720 17 1 0 2.952473 -2.512625 0.135262 18 1 0 4.346583 -0.667520 1.157885 19 1 0 2.255549 1.120415 1.436129 20 1 0 1.686348 2.215181 -0.673777 21 1 0 0.279620 0.431295 -1.542941 22 1 0 2.916042 1.249569 -1.586518 23 1 0 3.801481 1.653791 0.657786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2162344 0.4972774 0.4245831 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 433.9531311855 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.007608 0.000804 -0.010975 Ang= 1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.901773306537E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9981 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 -0.000108047 -0.000395164 0.000247094 2 6 0.000705688 -0.000813429 0.000589512 3 6 -0.001030418 0.000574942 -0.000736356 4 6 -0.000202621 -0.000282334 -0.000022098 5 8 0.000192676 -0.000001071 0.000222094 6 1 0.000108888 -0.000320907 0.000100497 7 1 0.000571868 0.000255334 0.000353193 8 8 0.000455256 -0.000259755 0.000916712 9 8 0.000125950 -0.000138703 0.000073211 10 6 -0.000830512 -0.002353467 -0.001925054 11 6 0.000912819 0.000749277 0.001273915 12 6 -0.000535747 0.000652368 0.000049991 13 6 -0.000407289 -0.000620210 -0.000467307 14 6 -0.000797175 0.000134736 -0.000172254 15 6 0.002314898 0.002023828 -0.000587702 16 1 -0.001511861 -0.000382645 -0.000189042 17 1 0.000146572 -0.000033939 0.000115600 18 1 0.000886279 -0.000280132 0.000334724 19 1 0.000092966 0.001372716 0.000000163 20 1 0.000758525 -0.000362374 0.000113530 21 1 -0.000834659 0.000003975 -0.000513963 22 1 -0.000261633 0.000600632 0.000928160 23 1 -0.000752422 -0.000123678 -0.000704621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002353467 RMS 0.000761548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011214823 RMS 0.001184501 Search for a saddle point. Step number 132 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 131 132 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00011 0.00350 0.00481 0.01005 0.01292 Eigenvalues --- 0.01585 0.01892 0.02201 0.02621 0.02888 Eigenvalues --- 0.03523 0.03733 0.04022 0.04637 0.04682 Eigenvalues --- 0.04888 0.05554 0.05924 0.06550 0.07240 Eigenvalues --- 0.07955 0.08563 0.08800 0.10102 0.10960 Eigenvalues --- 0.12012 0.12207 0.12685 0.13896 0.15083 Eigenvalues --- 0.16051 0.17752 0.20326 0.22064 0.23457 Eigenvalues --- 0.25056 0.29305 0.31296 0.31489 0.32193 Eigenvalues --- 0.32784 0.33050 0.35340 0.35847 0.36106 Eigenvalues --- 0.36378 0.37093 0.37879 0.39009 0.41111 Eigenvalues --- 0.41442 0.43735 0.45938 0.49273 0.55470 Eigenvalues --- 0.61547 0.74620 0.77523 0.83739 1.18463 Eigenvalues --- 1.20111 1.81364 8.52032 Eigenvectors required to have negative eigenvalues: R10 D19 D22 D23 D21 1 0.67127 -0.48607 0.29329 0.28983 -0.24354 D29 D28 D20 A14 A16 1 0.15537 0.15383 -0.10915 -0.07961 -0.06742 RFO step: Lambda0=1.324701695D-04 Lambda=-2.00288747D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.193 Iteration 1 RMS(Cart)= 0.08958136 RMS(Int)= 0.00964277 Iteration 2 RMS(Cart)= 0.02225546 RMS(Int)= 0.00061797 Iteration 3 RMS(Cart)= 0.00009434 RMS(Int)= 0.00061545 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00061545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83097 -0.00004 0.00000 -0.00039 -0.00039 2.83058 R2 2.66197 0.00014 0.00000 0.00028 0.00028 2.66226 R3 2.29898 0.00010 0.00000 -0.00004 -0.00004 2.29894 R4 2.54853 0.00060 0.00000 -0.00009 -0.00009 2.54843 R5 2.06035 0.00011 0.00000 0.00004 0.00004 2.06039 R6 2.83030 0.00004 0.00000 -0.00050 -0.00050 2.82980 R7 2.06107 0.00002 0.00000 -0.00011 -0.00011 2.06096 R8 2.66262 0.00004 0.00000 0.00009 0.00009 2.66271 R9 2.29872 0.00036 0.00000 0.00009 0.00009 2.29881 R10 9.07015 0.00170 0.00000 -0.28893 -0.28893 8.78122 R11 2.74692 0.00048 0.00000 0.00243 0.00207 2.74899 R12 2.53911 0.00091 0.00000 0.00229 0.00195 2.54106 R13 2.07748 0.00044 0.00000 -0.00008 -0.00008 2.07740 R14 2.54076 0.00058 0.00000 -0.00087 -0.00089 2.53987 R15 2.07632 -0.00007 0.00000 0.00031 0.00031 2.07663 R16 2.81335 -0.00070 0.00000 -0.00469 -0.00436 2.80899 R17 2.07548 -0.00002 0.00000 0.00078 0.00078 2.07626 R18 2.87501 -0.00030 0.00000 -0.00248 -0.00217 2.87284 R19 2.12840 -0.00022 0.00000 0.00024 0.00024 2.12865 R20 2.11577 -0.00001 0.00000 0.00084 0.00084 2.11662 R21 2.81195 0.00057 0.00000 -0.00085 -0.00083 2.81112 R22 2.11674 0.00000 0.00000 0.00126 0.00126 2.11800 R23 2.12664 0.00003 0.00000 0.00002 0.00002 2.12666 R24 2.07633 -0.00005 0.00000 0.00003 0.00003 2.07636 A1 1.88996 -0.00003 0.00000 -0.00003 -0.00003 1.88992 A2 2.34830 0.00006 0.00000 0.00050 0.00050 2.34880 A3 2.04493 -0.00003 0.00000 -0.00047 -0.00047 2.04446 A4 1.88375 0.00005 0.00000 0.00015 0.00015 1.88390 A5 2.12538 -0.00019 0.00000 -0.00024 -0.00024 2.12513 A6 2.27406 0.00014 0.00000 0.00009 0.00009 2.27415 A7 1.88476 -0.00018 0.00000 -0.00002 -0.00002 1.88474 A8 2.26831 0.00077 0.00000 -0.00004 -0.00004 2.26827 A9 2.12997 -0.00057 0.00000 0.00002 0.00002 2.12999 A10 1.88934 0.00010 0.00000 0.00020 0.00020 1.88953 A11 2.34927 0.00000 0.00000 -0.00031 -0.00031 2.34896 A12 2.04444 -0.00009 0.00000 0.00014 0.00014 2.04458 A13 1.87650 0.00007 0.00000 -0.00021 -0.00021 1.87629 A14 0.87133 0.01121 0.00000 0.04875 0.04875 0.92008 A15 2.73754 -0.00042 0.00000 -0.04344 -0.04535 2.69219 A16 0.73382 0.00179 0.00000 0.01714 0.02201 0.75582 A17 1.43713 -0.00082 0.00000 0.00043 -0.00094 1.43618 A18 2.10118 -0.00208 0.00000 -0.00933 -0.00754 2.09364 A19 2.04120 0.00121 0.00000 0.01083 0.00916 2.05036 A20 2.14068 0.00088 0.00000 -0.00144 -0.00157 2.13912 A21 2.08645 0.00112 0.00000 0.00578 0.00491 2.09136 A22 2.05476 -0.00058 0.00000 -0.00359 -0.00316 2.05160 A23 2.14198 -0.00054 0.00000 -0.00219 -0.00176 2.14022 A24 2.09970 0.00022 0.00000 0.00515 0.00496 2.10466 A25 2.13795 -0.00003 0.00000 -0.00403 -0.00393 2.13403 A26 2.04524 -0.00019 0.00000 -0.00116 -0.00107 2.04417 A27 1.94158 -0.00011 0.00000 0.00216 0.00266 1.94424 A28 1.88073 0.00000 0.00000 0.00122 0.00104 1.88177 A29 1.94122 0.00004 0.00000 -0.00246 -0.00259 1.93863 A30 1.90466 0.00018 0.00000 0.00278 0.00251 1.90717 A31 1.91768 0.00003 0.00000 -0.00210 -0.00213 1.91555 A32 1.87611 -0.00014 0.00000 -0.00155 -0.00148 1.87464 A33 1.94032 0.00012 0.00000 0.00666 0.00637 1.94669 A34 1.91706 -0.00023 0.00000 -0.00422 -0.00421 1.91285 A35 1.90688 0.00014 0.00000 0.00216 0.00231 1.90919 A36 1.93512 0.00028 0.00000 -0.00422 -0.00409 1.93103 A37 1.88733 -0.00023 0.00000 0.00025 0.00028 1.88761 A38 1.87556 -0.00007 0.00000 -0.00071 -0.00075 1.87481 A39 2.09926 0.00120 0.00000 0.00764 0.00666 2.10591 A40 2.13995 -0.00070 0.00000 -0.00292 -0.00243 2.13753 A41 2.04397 -0.00050 0.00000 -0.00472 -0.00423 2.03974 D1 0.00076 0.00025 0.00000 -0.00107 -0.00107 -0.00030 D2 -3.14158 0.00064 0.00000 0.00070 0.00070 -3.14088 D3 -3.14118 -0.00020 0.00000 -0.00254 -0.00254 3.13946 D4 -0.00034 0.00019 0.00000 -0.00077 -0.00077 -0.00111 D5 -0.01873 -0.00002 0.00000 0.00257 0.00257 -0.01616 D6 3.12314 0.00034 0.00000 0.00375 0.00375 3.12689 D7 0.01651 -0.00036 0.00000 -0.00080 -0.00080 0.01571 D8 3.13985 0.00153 0.00000 -0.00295 -0.00295 3.13690 D9 -3.12425 -0.00080 0.00000 -0.00276 -0.00277 -3.12702 D10 -0.00091 0.00109 0.00000 -0.00492 -0.00492 -0.00583 D11 -0.02862 0.00036 0.00000 0.00241 0.00241 -0.02621 D12 3.09417 0.00130 0.00000 0.00420 0.00420 3.09837 D13 3.12947 -0.00136 0.00000 0.00436 0.00436 3.13383 D14 -0.03092 -0.00043 0.00000 0.00615 0.00615 -0.02478 D15 -1.47079 -0.00048 0.00000 -0.01578 -0.01578 -1.48657 D16 1.65033 0.00165 0.00000 -0.01820 -0.01820 1.63213 D17 0.02854 -0.00019 0.00000 -0.00304 -0.00304 0.02550 D18 -3.09801 -0.00094 0.00000 -0.00446 -0.00446 -3.10247 D19 -1.62671 -0.00067 0.00000 0.23207 0.23077 -1.39593 D20 -2.46048 -0.00045 0.00000 0.04467 0.04516 -2.41532 D21 0.95770 -0.00032 0.00000 0.12874 0.12954 1.08724 D22 -0.31454 -0.00095 0.00000 -0.13887 -0.13822 -0.45275 D23 2.82495 -0.00058 0.00000 -0.13742 -0.13661 2.68834 D24 0.29792 -0.00055 0.00000 -0.00985 -0.01064 0.28728 D25 -2.84578 -0.00018 0.00000 -0.00840 -0.00903 -2.85480 D26 -2.82761 -0.00099 0.00000 -0.01427 -0.01429 -2.84190 D27 0.31188 -0.00062 0.00000 -0.01282 -0.01268 0.29919 D28 2.78565 0.00071 0.00000 -0.09257 -0.09341 2.69224 D29 -0.35260 0.00005 0.00000 -0.09307 -0.09393 -0.44653 D30 -0.01171 0.00055 0.00000 0.00287 0.00364 -0.00807 D31 3.13323 -0.00012 0.00000 0.00237 0.00311 3.13635 D32 3.11289 0.00101 0.00000 0.00766 0.00758 3.12046 D33 -0.02536 0.00035 0.00000 0.00716 0.00706 -0.01830 D34 0.03285 -0.00016 0.00000 -0.00188 -0.00153 0.03132 D35 -3.13525 -0.00007 0.00000 -0.00371 -0.00341 -3.13866 D36 -3.10653 -0.00055 0.00000 -0.00340 -0.00322 -3.10975 D37 0.00856 -0.00046 0.00000 -0.00523 -0.00511 0.00345 D38 -0.58621 0.00046 0.00000 0.01763 0.01784 -0.56837 D39 1.50090 0.00061 0.00000 0.02307 0.02316 1.52406 D40 -2.73015 0.00046 0.00000 0.02056 0.02054 -2.70961 D41 2.58051 0.00037 0.00000 0.01941 0.01968 2.60019 D42 -1.61556 0.00052 0.00000 0.02486 0.02500 -1.59056 D43 0.43658 0.00037 0.00000 0.02234 0.02238 0.45895 D44 0.80719 -0.00068 0.00000 -0.02370 -0.02378 0.78342 D45 2.95553 -0.00041 0.00000 -0.02745 -0.02758 2.92795 D46 -1.27442 -0.00056 0.00000 -0.02950 -0.02959 -1.30401 D47 -1.26562 -0.00072 0.00000 -0.02828 -0.02830 -1.29392 D48 0.88271 -0.00045 0.00000 -0.03204 -0.03210 0.85061 D49 2.93595 -0.00060 0.00000 -0.03409 -0.03411 2.90184 D50 2.96460 -0.00068 0.00000 -0.02683 -0.02675 2.93785 D51 -1.17025 -0.00041 0.00000 -0.03058 -0.03056 -1.20081 D52 0.88299 -0.00056 0.00000 -0.03263 -0.03256 0.85043 D53 -0.54359 0.00004 0.00000 0.01299 0.01283 -0.53076 D54 2.59484 0.00066 0.00000 0.01347 0.01332 2.60816 D55 -2.68152 0.00006 0.00000 0.01670 0.01666 -2.66486 D56 0.45691 0.00068 0.00000 0.01717 0.01715 0.47406 D57 1.54967 0.00013 0.00000 0.01981 0.01971 1.56938 D58 -1.59509 0.00075 0.00000 0.02028 0.02021 -1.57488 Item Value Threshold Converged? Maximum Force 0.011215 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.418993 0.001800 NO RMS Displacement 0.103146 0.001200 NO Predicted change in Energy=-3.201810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124234 -1.219402 6.540756 2 6 0 -1.521543 -1.160219 7.077103 3 6 0 -1.624105 -0.058766 7.848421 4 6 0 -0.304315 0.648270 7.822778 5 8 0 0.585040 -0.105376 7.031275 6 1 0 -2.262534 -1.922045 6.833510 7 1 0 -2.477545 0.329120 8.405760 8 8 0 0.120224 1.681845 8.303725 9 8 0 0.480364 -1.986973 5.815989 10 6 0 -1.476408 1.053748 3.926297 11 6 0 -0.773524 1.699781 2.828682 12 6 0 -0.284614 2.941722 2.986780 13 6 0 -0.420450 3.648197 4.287544 14 6 0 -1.705828 3.257695 4.999197 15 6 0 -1.927041 1.787194 4.959319 16 1 0 -1.605334 -0.036731 3.874128 17 1 0 -0.666171 1.135606 1.891783 18 1 0 0.250092 3.468236 2.184262 19 1 0 0.460824 3.362813 4.928447 20 1 0 -1.675569 3.624092 6.057983 21 1 0 -2.466872 1.343065 5.807031 22 1 0 -2.578855 3.757387 4.494609 23 1 0 -0.387518 4.759038 4.147926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497879 0.000000 3 C 2.303622 1.348573 0.000000 4 C 2.272489 2.303977 1.497466 0.000000 5 O 1.408805 2.356372 2.355891 1.409046 0.000000 6 H 2.269745 1.090314 2.215726 3.379319 3.383501 7 H 3.378496 2.213008 1.090616 2.272587 3.384882 8 O 3.403682 3.503902 2.505935 1.216478 2.242620 9 O 1.216549 2.506304 3.503934 3.404031 2.242384 10 C 3.719003 3.851138 4.079529 4.089105 3.903079 11 C 4.766833 5.175733 5.386442 5.125118 4.771381 12 C 5.474615 5.923399 5.867940 5.352307 5.138000 13 C 5.371985 5.667002 5.279224 4.637988 4.756930 14 C 4.992218 4.885655 4.373062 4.092182 4.548369 15 C 3.845865 3.651942 3.441838 3.482784 3.766348 16 H 3.271585 3.395334 3.974398 4.213516 3.843179 17 H 5.239533 5.734981 6.150260 5.961975 5.433226 18 H 6.410391 6.964279 6.930733 6.328700 6.031288 19 H 4.892701 5.385566 4.957861 4.041205 4.057789 20 H 5.108732 4.894074 4.095334 3.721607 4.468398 21 H 3.548597 2.961953 2.615848 3.036879 3.593177 22 H 5.914415 5.654205 5.169393 5.090860 5.600522 23 H 6.444897 6.701022 6.199520 5.514515 5.737777 6 7 8 9 10 6 H 0.000000 7 H 2.754260 0.000000 8 O 4.563671 2.930644 0.000000 9 O 2.926270 4.562941 4.447331 0.000000 10 C 4.233820 4.646822 4.701661 4.079936 0.000000 11 C 5.601199 5.990509 5.547541 4.907993 1.454704 12 C 6.508896 6.403122 5.479150 5.734252 2.422294 13 C 6.395531 5.675175 4.504285 5.907855 2.824307 14 C 5.523073 4.558154 4.091170 5.740481 2.461936 15 C 4.169365 3.782458 3.922683 4.557831 1.344674 16 H 3.569911 4.629286 5.054936 3.453173 1.099313 17 H 6.026464 6.809067 6.483039 5.144359 2.191445 18 H 7.548770 7.483388 6.376197 6.557574 3.441691 19 H 6.243050 5.470741 3.786049 5.422944 3.176311 20 H 5.630773 4.124568 3.469950 6.015867 3.345208 21 H 3.428755 2.789551 3.611276 4.446958 2.145200 22 H 6.150322 5.201959 5.109038 6.640974 2.974563 23 H 7.440760 6.490110 5.195920 7.003164 3.868329 11 12 13 14 15 11 C 0.000000 12 C 1.344041 0.000000 13 C 2.459526 1.486454 0.000000 14 C 2.829739 2.483850 1.520242 0.000000 15 C 2.424429 2.814500 2.486851 1.487581 0.000000 16 H 2.190967 3.376813 3.892756 3.482689 2.146587 17 H 1.098907 2.146313 3.480397 3.903866 3.379961 18 H 2.142545 1.098710 2.214906 3.434212 3.907269 19 H 2.949289 2.122043 1.126431 2.170354 2.861018 20 H 3.865882 3.439865 2.170336 1.120799 2.155109 21 H 3.444596 3.907911 3.436614 2.213050 1.098765 22 H 3.204415 2.863983 2.171061 1.125379 2.126611 23 H 3.353872 2.159048 1.120064 2.171781 3.443885 16 17 18 19 20 16 H 0.000000 17 H 2.487185 0.000000 18 H 4.310805 2.523142 0.000000 19 H 4.115519 3.930890 2.754283 0.000000 20 H 4.263306 4.956679 4.328762 2.430698 0.000000 21 H 2.526301 4.314479 5.002270 3.663700 2.427390 22 H 3.965863 4.160144 3.663912 3.095731 1.810479 23 H 4.955546 4.277509 2.434891 1.810619 2.568170 21 22 23 21 H 0.000000 22 H 2.750262 0.000000 23 H 4.329574 2.434225 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169069 -1.032992 0.251246 2 6 0 -2.366996 -0.488698 -1.130135 3 6 0 -2.144203 0.840697 -1.088660 4 6 0 -1.772196 1.203644 0.315721 5 8 0 -1.820759 0.035002 1.101423 6 1 0 -2.644385 -1.131500 -1.965985 7 1 0 -2.185497 1.583100 -1.886516 8 8 0 -1.443432 2.233811 0.872938 9 8 0 -2.245579 -2.138919 0.752307 10 6 0 1.411172 -1.130960 -0.750382 11 6 0 2.569793 -1.505765 0.045408 12 6 0 3.266726 -0.559927 0.698185 13 6 0 2.841403 0.863469 0.647259 14 6 0 2.195333 1.201882 -0.686610 15 6 0 1.228112 0.152650 -1.106724 16 1 0 0.706423 -1.928048 -1.026912 17 1 0 2.836841 -2.571034 0.083936 18 1 0 4.149224 -0.797490 1.308041 19 1 0 2.095382 1.030094 1.474625 20 1 0 1.690104 2.199935 -0.617149 21 1 0 0.370939 0.480666 -1.710830 22 1 0 2.991619 1.281721 -1.477831 23 1 0 3.707065 1.549409 0.833430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2004975 0.5139033 0.4404253 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 435.4214551920 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: "C:\G09W\Scratch\cycloaddition maleic1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.003066 0.002529 0.014004 Ang= -1.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.905279276904E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9981 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 0.000054025 -0.000378715 0.000231798 2 6 0.000705112 -0.001011489 0.000677027 3 6 -0.001211891 0.000505123 -0.000909437 4 6 0.000030537 -0.000349545 -0.000039549 5 8 0.000108191 0.000073356 0.000369199 6 1 0.000112898 -0.000238254 0.000068752 7 1 0.000550883 0.000257845 0.000443159 8 8 0.000512366 -0.000109325 0.000914818 9 8 0.000125609 -0.000138523 0.000086783 10 6 -0.000767570 0.000901332 -0.001306616 11 6 0.000088631 -0.001446444 0.001264586 12 6 -0.000096154 0.000123449 -0.001174076 13 6 -0.000193848 0.000029962 0.000007752 14 6 -0.001046994 0.000027692 0.000629251 15 6 0.002426493 0.000470254 -0.000765924 16 1 -0.001154284 0.000254708 -0.000778987 17 1 0.000257531 -0.000028401 0.000084126 18 1 0.000739049 -0.000248114 0.000369477 19 1 0.000063233 0.001217388 0.000044160 20 1 0.000468019 -0.000321413 0.000073360 21 1 -0.001016322 -0.000018110 -0.000474561 22 1 -0.000138458 0.000462927 0.000767560 23 1 -0.000617056 -0.000035703 -0.000582659 ------------------------------------------------------------------- Cartesian Forces: Max 0.002426493 RMS 0.000666823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011894822 RMS 0.001198723 Search for a saddle point. Step number 133 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 130 131 132 133 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00021 0.00203 0.00364 0.00998 0.01282 Eigenvalues --- 0.01585 0.01911 0.02201 0.02669 0.02961 Eigenvalues --- 0.03608 0.03739 0.04034 0.04646 0.04687 Eigenvalues --- 0.04986 0.05585 0.06007 0.06603 0.07268 Eigenvalues --- 0.07958 0.08573 0.08826 0.10131 0.10989 Eigenvalues --- 0.12052 0.12252 0.12744 0.13903 0.15093 Eigenvalues --- 0.16090 0.17755 0.20447 0.22195 0.23509 Eigenvalues --- 0.25065 0.29308 0.31424 0.31500 0.32202 Eigenvalues --- 0.32791 0.33059 0.35513 0.35890 0.36118 Eigenvalues --- 0.36379 0.37111 0.37930 0.39078 0.41142 Eigenvalues --- 0.41465 0.43754 0.45947 0.49295 0.55526 Eigenvalues --- 0.62086 0.74656 0.77578 0.83843 1.18470 Eigenvalues --- 1.20111 1.83293 8.58168 Eigenvectors required to have negative eigenvalues: R10 D19 D22 D23 D21 1 -0.57251 0.47054 -0.28411 -0.28097 0.27580 D29 D28 A14 A15 D49 1 -0.22628 -0.20978 0.11652 -0.11601 -0.07875 RFO step: Lambda0=9.845612891D-04 Lambda=-2.74913219D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.07962314 RMS(Int)= 0.00794942 Iteration 2 RMS(Cart)= 0.01621115 RMS(Int)= 0.00037932 Iteration 3 RMS(Cart)= 0.00005790 RMS(Int)= 0.00037885 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00037885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83058 0.00008 0.00000 0.00007 0.00007 2.83065 R2 2.66226 0.00015 0.00000 0.00004 0.00003 2.66229 R3 2.29894 0.00010 0.00000 0.00000 0.00000 2.29895 R4 2.54843 0.00077 0.00000 0.00020 0.00020 2.54863 R5 2.06039 0.00007 0.00000 -0.00001 -0.00001 2.06038 R6 2.82980 0.00027 0.00000 0.00048 0.00049 2.83029 R7 2.06096 0.00021 0.00000 0.00163 0.00163 2.06260 R8 2.66271 -0.00009 0.00000 -0.00020 -0.00020 2.66252 R9 2.29881 0.00045 0.00000 0.00002 0.00002 2.29883 R10 8.78122 0.00178 0.00000 0.28813 0.28813 9.06935 R11 2.74899 -0.00073 0.00000 -0.00210 -0.00216 2.74684 R12 2.54106 -0.00010 0.00000 -0.00066 -0.00074 2.54033 R13 2.07740 -0.00008 0.00000 -0.00016 -0.00016 2.07724 R14 2.53987 0.00064 0.00000 0.00013 0.00019 2.54005 R15 2.07663 -0.00003 0.00000 0.00003 0.00003 2.07667 R16 2.80899 0.00068 0.00000 0.00069 0.00080 2.80979 R17 2.07626 -0.00003 0.00000 -0.00006 -0.00006 2.07620 R18 2.87284 0.00037 0.00000 0.00065 0.00065 2.87349 R19 2.12865 -0.00023 0.00000 -0.00014 -0.00014 2.12851 R20 2.11662 0.00002 0.00000 0.00041 0.00041 2.11702 R21 2.81112 0.00037 0.00000 -0.00025 -0.00027 2.81085 R22 2.11800 -0.00002 0.00000 0.00003 0.00003 2.11803 R23 2.12666 -0.00003 0.00000 0.00017 0.00017 2.12683 R24 2.07636 0.00014 0.00000 0.00038 0.00038 2.07674 A1 1.88992 -0.00002 0.00000 0.00001 0.00001 1.88994 A2 2.34880 0.00005 0.00000 0.00002 0.00002 2.34882 A3 2.04446 -0.00003 0.00000 -0.00003 -0.00003 2.04442 A4 1.88390 0.00002 0.00000 0.00015 0.00015 1.88405 A5 2.12513 -0.00017 0.00000 -0.00024 -0.00024 2.12489 A6 2.27415 0.00015 0.00000 0.00009 0.00009 2.27424 A7 1.88474 -0.00024 0.00000 -0.00032 -0.00032 1.88442 A8 2.26827 0.00091 0.00000 0.00215 0.00214 2.27041 A9 2.12999 -0.00064 0.00000 -0.00167 -0.00169 2.12831 A10 1.88953 0.00012 0.00000 0.00018 0.00018 1.88971 A11 2.34896 0.00005 0.00000 0.00017 0.00017 2.34913 A12 2.04458 -0.00016 0.00000 -0.00034 -0.00034 2.04423 A13 1.87629 0.00014 0.00000 -0.00001 -0.00001 1.87627 A14 0.92008 0.01189 0.00000 -0.00874 -0.00874 0.91134 A15 2.69219 0.00022 0.00000 -0.01957 -0.02203 2.67016 A16 0.75582 0.00084 0.00000 -0.05591 -0.05696 0.69886 A17 1.43618 -0.00025 0.00000 0.05041 0.05101 1.48719 A18 2.09364 -0.00053 0.00000 0.00247 0.00247 2.09611 A19 2.05036 0.00007 0.00000 -0.00334 -0.00300 2.04735 A20 2.13912 0.00047 0.00000 0.00090 0.00056 2.13968 A21 2.09136 0.00056 0.00000 0.00125 0.00109 2.09245 A22 2.05160 -0.00021 0.00000 0.00082 0.00090 2.05250 A23 2.14022 -0.00035 0.00000 -0.00207 -0.00199 2.13823 A24 2.10466 -0.00015 0.00000 0.00210 0.00209 2.10676 A25 2.13403 0.00022 0.00000 0.00077 0.00077 2.13480 A26 2.04417 -0.00006 0.00000 -0.00293 -0.00292 2.04125 A27 1.94424 -0.00002 0.00000 0.00586 0.00554 1.94978 A28 1.88177 0.00000 0.00000 -0.00110 -0.00094 1.88083 A29 1.93863 0.00006 0.00000 -0.00179 -0.00177 1.93686 A30 1.90717 0.00004 0.00000 0.00024 0.00040 1.90757 A31 1.91555 0.00004 0.00000 -0.00208 -0.00206 1.91349 A32 1.87464 -0.00012 0.00000 -0.00134 -0.00138 1.87325 A33 1.94669 -0.00027 0.00000 0.00393 0.00397 1.95066 A34 1.91285 0.00004 0.00000 -0.00124 -0.00104 1.91181 A35 1.90919 0.00012 0.00000 -0.00110 -0.00133 1.90786 A36 1.93103 0.00039 0.00000 0.00050 0.00040 1.93143 A37 1.88761 -0.00015 0.00000 -0.00113 -0.00105 1.88656 A38 1.87481 -0.00014 0.00000 -0.00118 -0.00118 1.87364 A39 2.10591 0.00083 0.00000 0.00186 0.00176 2.10767 A40 2.13753 -0.00055 0.00000 0.00018 0.00023 2.13775 A41 2.03974 -0.00028 0.00000 -0.00203 -0.00198 2.03776 D1 -0.00030 0.00026 0.00000 0.00255 0.00255 0.00224 D2 -3.14088 0.00064 0.00000 -0.00037 -0.00036 -3.14124 D3 3.13946 -0.00021 0.00000 0.00345 0.00345 -3.14027 D4 -0.00111 0.00018 0.00000 0.00054 0.00054 -0.00057 D5 -0.01616 -0.00003 0.00000 -0.00176 -0.00176 -0.01792 D6 3.12689 0.00034 0.00000 -0.00248 -0.00248 3.12441 D7 0.01571 -0.00036 0.00000 -0.00221 -0.00221 0.01350 D8 3.13690 0.00163 0.00000 0.00736 0.00737 -3.13891 D9 -3.12702 -0.00079 0.00000 0.00104 0.00103 -3.12598 D10 -0.00583 0.00120 0.00000 0.01061 0.01062 0.00479 D11 -0.02621 0.00035 0.00000 0.00118 0.00118 -0.02502 D12 3.09837 0.00131 0.00000 0.00145 0.00144 3.09981 D13 3.13383 -0.00147 0.00000 -0.00752 -0.00751 3.12632 D14 -0.02478 -0.00051 0.00000 -0.00726 -0.00725 -0.03202 D15 -1.48657 -0.00050 0.00000 0.01868 0.01868 -1.46789 D16 1.63213 0.00175 0.00000 0.02944 0.02944 1.66157 D17 0.02550 -0.00018 0.00000 0.00044 0.00045 0.02595 D18 -3.10247 -0.00095 0.00000 0.00023 0.00023 -3.10224 D19 -1.39593 -0.00032 0.00000 -0.17424 -0.17407 -1.57001 D20 -2.41532 -0.00053 0.00000 -0.05942 -0.05924 -2.47455 D21 1.08724 -0.00036 0.00000 -0.07164 -0.07199 1.01525 D22 -0.45275 -0.00101 0.00000 0.10573 0.10496 -0.34780 D23 2.68834 -0.00069 0.00000 0.10522 0.10432 2.79267 D24 0.28728 -0.00036 0.00000 -0.01163 -0.01072 0.27657 D25 -2.85480 -0.00004 0.00000 -0.01213 -0.01135 -2.86615 D26 -2.84190 -0.00095 0.00000 -0.01368 -0.01367 -2.85558 D27 0.29919 -0.00064 0.00000 -0.01418 -0.01431 0.28489 D28 2.69224 0.00068 0.00000 0.02015 0.02154 2.71377 D29 -0.44653 -0.00002 0.00000 0.01766 0.01909 -0.42744 D30 -0.00807 0.00038 0.00000 0.00662 0.00565 -0.00242 D31 3.13635 -0.00032 0.00000 0.00413 0.00321 3.13955 D32 3.12046 0.00100 0.00000 0.00875 0.00874 3.12921 D33 -0.01830 0.00030 0.00000 0.00626 0.00630 -0.01200 D34 0.03132 -0.00014 0.00000 -0.00231 -0.00260 0.02872 D35 -3.13866 -0.00004 0.00000 -0.00484 -0.00505 3.13947 D36 -3.10975 -0.00047 0.00000 -0.00178 -0.00194 -3.11168 D37 0.00345 -0.00037 0.00000 -0.00431 -0.00439 -0.00094 D38 -0.56837 0.00049 0.00000 0.01891 0.01877 -0.54960 D39 1.52406 0.00053 0.00000 0.02200 0.02198 1.54604 D40 -2.70961 0.00042 0.00000 0.01871 0.01876 -2.69085 D41 2.60019 0.00040 0.00000 0.02125 0.02105 2.62124 D42 -1.59056 0.00043 0.00000 0.02434 0.02425 -1.56631 D43 0.45895 0.00032 0.00000 0.02105 0.02103 0.47999 D44 0.78342 -0.00074 0.00000 -0.02248 -0.02235 0.76107 D45 2.92795 -0.00039 0.00000 -0.02004 -0.01986 2.90808 D46 -1.30401 -0.00046 0.00000 -0.02284 -0.02267 -1.32667 D47 -1.29392 -0.00075 0.00000 -0.02489 -0.02488 -1.31880 D48 0.85061 -0.00041 0.00000 -0.02245 -0.02240 0.82821 D49 2.90184 -0.00048 0.00000 -0.02525 -0.02520 2.87664 D50 2.93785 -0.00065 0.00000 -0.02221 -0.02225 2.91560 D51 -1.20081 -0.00030 0.00000 -0.01977 -0.01976 -1.22057 D52 0.85043 -0.00038 0.00000 -0.02256 -0.02256 0.82786 D53 -0.53076 0.00009 0.00000 0.01062 0.01102 -0.51974 D54 2.60816 0.00075 0.00000 0.01299 0.01333 2.62149 D55 -2.66486 -0.00005 0.00000 0.00913 0.00930 -2.65557 D56 0.47406 0.00061 0.00000 0.01149 0.01161 0.48567 D57 1.56938 -0.00001 0.00000 0.01094 0.01112 1.58050 D58 -1.57488 0.00064 0.00000 0.01330 0.01343 -1.56146 Item Value Threshold Converged? Maximum Force 0.011895 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.207161 0.001800 NO RMS Displacement 0.089914 0.001200 NO Predicted change in Energy=-5.439436D-04 Optimization stopped. -- Number of steps exceeded, NStep= 133 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4979 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4088 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.2166 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3487 -DE/DX = 0.0008 ! ! R5 R(2,6) 1.0903 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4977 -DE/DX = 0.0003 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.4089 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.2165 -DE/DX = 0.0004 ! ! R10 R(7,10) 4.7993 -DE/DX = 0.0018 ! ! R11 R(10,11) 1.4536 -DE/DX = -0.0007 ! ! R12 R(10,15) 1.3443 -DE/DX = -0.0001 ! ! R13 R(10,16) 1.0992 -DE/DX = -0.0001 ! ! R14 R(11,12) 1.3441 -DE/DX = 0.0006 ! ! R15 R(11,17) 1.0989 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4869 -DE/DX = 0.0007 ! ! R17 R(12,18) 1.0987 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5206 -DE/DX = 0.0004 ! ! R19 R(13,19) 1.1264 -DE/DX = -0.0002 ! ! R20 R(13,23) 1.1203 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4874 -DE/DX = 0.0004 ! ! R22 R(14,20) 1.1208 -DE/DX = 0.0 ! ! R23 R(14,22) 1.1255 -DE/DX = 0.0 ! ! R24 R(15,21) 1.099 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 108.2854 -DE/DX = 0.0 ! ! A2 A(2,1,9) 134.5777 -DE/DX = 0.0 ! ! A3 A(5,1,9) 117.1369 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9482 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.7473 -DE/DX = -0.0002 ! ! A6 A(3,2,6) 130.3044 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 107.9692 -DE/DX = -0.0002 ! ! A8 A(2,3,7) 130.0849 -DE/DX = 0.0009 ! ! A9 A(4,3,7) 121.943 -DE/DX = -0.0006 ! ! A10 A(3,4,5) 108.2726 -DE/DX = 0.0001 ! ! A11 A(3,4,8) 134.5952 -DE/DX = 0.0001 ! ! A12 A(5,4,8) 117.126 -DE/DX = -0.0002 ! ! A13 A(1,5,4) 107.5026 -DE/DX = 0.0001 ! ! A14 A(3,7,10) 52.2161 -DE/DX = 0.0119 ! ! A15 A(7,10,11) 152.9889 -DE/DX = 0.0002 ! ! A16 A(7,10,15) 40.0416 -DE/DX = 0.0008 ! ! A17 A(7,10,16) 85.2099 -DE/DX = -0.0003 ! ! A18 A(11,10,15) 120.0983 -DE/DX = -0.0005 ! ! A19 A(11,10,16) 117.3047 -DE/DX = 0.0001 ! ! A20 A(15,10,16) 122.5946 -DE/DX = 0.0005 ! ! A21 A(10,11,12) 119.8885 -DE/DX = 0.0006 ! ! A22 A(10,11,17) 117.5997 -DE/DX = -0.0002 ! ! A23 A(12,11,17) 122.5118 -DE/DX = -0.0004 ! ! A24 A(11,12,13) 120.7082 -DE/DX = -0.0002 ! ! A25 A(11,12,18) 122.3148 -DE/DX = 0.0002 ! ! A26 A(13,12,18) 116.9548 -DE/DX = -0.0001 ! ! A27 A(12,13,14) 111.714 -DE/DX = 0.0 ! ! A28 A(12,13,19) 107.7638 -DE/DX = 0.0 ! ! A29 A(12,13,23) 110.9741 -DE/DX = 0.0001 ! ! A30 A(14,13,19) 109.296 -DE/DX = 0.0 ! ! A31 A(14,13,23) 109.6348 -DE/DX = 0.0 ! ! A32 A(19,13,23) 107.3295 -DE/DX = -0.0001 ! ! A33 A(13,14,15) 111.7647 -DE/DX = -0.0003 ! ! A34 A(13,14,20) 109.5384 -DE/DX = 0.0 ! ! A35 A(13,14,22) 109.312 -DE/DX = 0.0001 ! ! A36 A(15,14,20) 110.6629 -DE/DX = 0.0004 ! ! A37 A(15,14,22) 108.0918 -DE/DX = -0.0001 ! ! A38 A(20,14,22) 107.3514 -DE/DX = -0.0001 ! ! A39 A(10,15,14) 120.7606 -DE/DX = 0.0008 ! ! A40 A(10,15,21) 122.4843 -DE/DX = -0.0006 ! ! A41 A(14,15,21) 116.7551 -DE/DX = -0.0003 ! ! D1 D(5,1,2,3) 0.1285 -DE/DX = 0.0003 ! ! D2 D(5,1,2,6) -179.98 -DE/DX = 0.0006 ! ! D3 D(9,1,2,3) -179.9242 -DE/DX = -0.0002 ! ! D4 D(9,1,2,6) -0.0327 -DE/DX = 0.0002 ! ! D5 D(2,1,5,4) -1.0268 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 179.0154 -DE/DX = 0.0003 ! ! D7 D(1,2,3,4) 0.7734 -DE/DX = -0.0004 ! ! D8 D(1,2,3,7) -179.8466 -DE/DX = 0.0016 ! ! D9 D(6,2,3,4) -179.1056 -DE/DX = -0.0008 ! ! D10 D(6,2,3,7) 0.2744 -DE/DX = 0.0012 ! ! D11 D(2,3,4,5) -1.4338 -DE/DX = 0.0004 ! ! D12 D(2,3,4,8) 177.6062 -DE/DX = 0.0013 ! ! D13 D(7,3,4,5) 179.1252 -DE/DX = -0.0015 ! ! D14 D(7,3,4,8) -1.8348 -DE/DX = -0.0005 ! ! D15 D(2,3,7,10) -84.1039 -DE/DX = -0.0005 ! ! D16 D(4,3,7,10) 95.2011 -DE/DX = 0.0017 ! ! D17 D(3,4,5,1) 1.4866 -DE/DX = -0.0002 ! ! D18 D(8,4,5,1) -177.7454 -DE/DX = -0.0009 ! ! D19 D(3,7,10,11) -89.9548 -DE/DX = -0.0003 ! ! D20 D(3,7,10,15) -141.7815 -DE/DX = -0.0005 ! ! D21 D(3,7,10,16) 58.1694 -DE/DX = -0.0004 ! ! D22 D(7,10,11,12) -19.9274 -DE/DX = -0.001 ! ! D23 D(7,10,11,17) 160.008 -DE/DX = -0.0007 ! ! D24 D(15,10,11,12) 15.8462 -DE/DX = -0.0004 ! ! D25 D(15,10,11,17) -164.2185 -DE/DX = 0.0 ! ! D26 D(16,10,11,12) -163.6126 -DE/DX = -0.001 ! ! D27 D(16,10,11,17) 16.3228 -DE/DX = -0.0006 ! ! D28 D(7,10,15,14) 155.4878 -DE/DX = 0.0007 ! ! D29 D(7,10,15,21) -24.4903 -DE/DX = 0.0 ! ! D30 D(11,10,15,14) -0.1388 -DE/DX = 0.0004 ! ! D31 D(11,10,15,21) 179.8831 -DE/DX = -0.0003 ! ! D32 D(16,10,15,14) 179.2904 -DE/DX = 0.001 ! ! D33 D(16,10,15,21) -0.6878 -DE/DX = 0.0003 ! ! D34 D(10,11,12,13) 1.6457 -DE/DX = -0.0001 ! ! D35 D(10,11,12,18) 179.8784 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -178.2864 -DE/DX = -0.0005 ! ! D37 D(17,11,12,18) -0.0536 -DE/DX = -0.0004 ! ! D38 D(11,12,13,14) -31.4897 -DE/DX = 0.0005 ! ! D39 D(11,12,13,19) 88.5814 -DE/DX = 0.0005 ! ! D40 D(11,12,13,23) -154.1743 -DE/DX = 0.0004 ! ! D41 D(18,12,13,14) 150.1858 -DE/DX = 0.0004 ! ! D42 D(18,12,13,19) -89.743 -DE/DX = 0.0004 ! ! D43 D(18,12,13,23) 27.5012 -DE/DX = 0.0003 ! ! D44 D(12,13,14,15) 43.606 -DE/DX = -0.0007 ! ! D45 D(12,13,14,20) 166.6209 -DE/DX = -0.0004 ! ! D46 D(12,13,14,22) -76.0127 -DE/DX = -0.0005 ! ! D47 D(19,13,14,15) -75.5618 -DE/DX = -0.0008 ! ! D48 D(19,13,14,20) 47.453 -DE/DX = -0.0004 ! ! D49 D(19,13,14,22) 164.8195 -DE/DX = -0.0005 ! ! D50 D(23,13,14,15) 167.0518 -DE/DX = -0.0006 ! ! D51 D(23,13,14,20) -69.9333 -DE/DX = -0.0003 ! ! D52 D(23,13,14,22) 47.4331 -DE/DX = -0.0004 ! ! D53 D(13,14,15,10) -29.779 -DE/DX = 0.0001 ! ! D54 D(13,14,15,21) 150.2004 -DE/DX = 0.0008 ! ! D55 D(20,14,15,10) -152.1527 -DE/DX = 0.0 ! ! D56 D(20,14,15,21) 27.8267 -DE/DX = 0.0006 ! ! D57 D(22,14,15,10) 90.5559 -DE/DX = 0.0 ! ! D58 D(22,14,15,21) -89.4648 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124234 -1.219402 6.540756 2 6 0 -1.521543 -1.160219 7.077103 3 6 0 -1.624105 -0.058766 7.848421 4 6 0 -0.304315 0.648270 7.822778 5 8 0 0.585040 -0.105376 7.031275 6 1 0 -2.262534 -1.922045 6.833510 7 1 0 -2.477545 0.329120 8.405760 8 8 0 0.120224 1.681845 8.303725 9 8 0 0.480364 -1.986973 5.815989 10 6 0 -1.476408 1.053748 3.926297 11 6 0 -0.773524 1.699781 2.828682 12 6 0 -0.284614 2.941722 2.986780 13 6 0 -0.420450 3.648197 4.287544 14 6 0 -1.705828 3.257695 4.999197 15 6 0 -1.927041 1.787194 4.959319 16 1 0 -1.605334 -0.036731 3.874128 17 1 0 -0.666171 1.135606 1.891783 18 1 0 0.250092 3.468236 2.184262 19 1 0 0.460824 3.362813 4.928447 20 1 0 -1.675569 3.624092 6.057983 21 1 0 -2.466872 1.343065 5.807031 22 1 0 -2.578855 3.757387 4.494609 23 1 0 -0.387518 4.759038 4.147926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497879 0.000000 3 C 2.303622 1.348573 0.000000 4 C 2.272489 2.303977 1.497466 0.000000 5 O 1.408805 2.356372 2.355891 1.409046 0.000000 6 H 2.269745 1.090314 2.215726 3.379319 3.383501 7 H 3.378496 2.213008 1.090616 2.272587 3.384882 8 O 3.403682 3.503902 2.505935 1.216478 2.242620 9 O 1.216549 2.506304 3.503934 3.404031 2.242384 10 C 3.719003 3.851138 4.079529 4.089105 3.903079 11 C 4.766833 5.175733 5.386442 5.125118 4.771381 12 C 5.474615 5.923399 5.867940 5.352307 5.138000 13 C 5.371985 5.667002 5.279224 4.637988 4.756930 14 C 4.992218 4.885655 4.373062 4.092182 4.548369 15 C 3.845865 3.651942 3.441838 3.482784 3.766348 16 H 3.271585 3.395334 3.974398 4.213516 3.843179 17 H 5.239533 5.734981 6.150260 5.961975 5.433226 18 H 6.410391 6.964279 6.930733 6.328700 6.031288 19 H 4.892701 5.385566 4.957861 4.041205 4.057789 20 H 5.108732 4.894074 4.095334 3.721607 4.468398 21 H 3.548597 2.961953 2.615848 3.036879 3.593177 22 H 5.914415 5.654205 5.169393 5.090860 5.600522 23 H 6.444897 6.701022 6.199520 5.514515 5.737777 6 7 8 9 10 6 H 0.000000 7 H 2.754260 0.000000 8 O 4.563671 2.930644 0.000000 9 O 2.926270 4.562941 4.447331 0.000000 10 C 4.233820 4.646822 4.701661 4.079936 0.000000 11 C 5.601199 5.990509 5.547541 4.907993 1.454704 12 C 6.508896 6.403122 5.479150 5.734252 2.422294 13 C 6.395531 5.675175 4.504285 5.907855 2.824307 14 C 5.523073 4.558154 4.091170 5.740481 2.461936 15 C 4.169365 3.782458 3.922683 4.557831 1.344674 16 H 3.569911 4.629286 5.054936 3.453173 1.099313 17 H 6.026464 6.809067 6.483039 5.144359 2.191445 18 H 7.548770 7.483388 6.376197 6.557574 3.441691 19 H 6.243050 5.470741 3.786049 5.422944 3.176311 20 H 5.630773 4.124568 3.469950 6.015867 3.345208 21 H 3.428755 2.789551 3.611276 4.446958 2.145200 22 H 6.150322 5.201959 5.109038 6.640974 2.974563 23 H 7.440760 6.490110 5.195920 7.003164 3.868329 11 12 13 14 15 11 C 0.000000 12 C 1.344041 0.000000 13 C 2.459526 1.486454 0.000000 14 C 2.829739 2.483850 1.520242 0.000000 15 C 2.424429 2.814500 2.486851 1.487581 0.000000 16 H 2.190967 3.376813 3.892756 3.482689 2.146587 17 H 1.098907 2.146313 3.480397 3.903866 3.379961 18 H 2.142545 1.098710 2.214906 3.434212 3.907269 19 H 2.949289 2.122043 1.126431 2.170354 2.861018 20 H 3.865882 3.439865 2.170336 1.120799 2.155109 21 H 3.444596 3.907911 3.436614 2.213050 1.098765 22 H 3.204415 2.863983 2.171061 1.125379 2.126611 23 H 3.353872 2.159048 1.120064 2.171781 3.443885 16 17 18 19 20 16 H 0.000000 17 H 2.487185 0.000000 18 H 4.310805 2.523142 0.000000 19 H 4.115519 3.930890 2.754283 0.000000 20 H 4.263306 4.956679 4.328762 2.430698 0.000000 21 H 2.526301 4.314479 5.002270 3.663700 2.427390 22 H 3.965863 4.160144 3.663912 3.095731 1.810479 23 H 4.955546 4.277509 2.434891 1.810619 2.568170 21 22 23 21 H 0.000000 22 H 2.750262 0.000000 23 H 4.329574 2.434225 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169069 -1.032992 0.251246 2 6 0 -2.366996 -0.488698 -1.130135 3 6 0 -2.144203 0.840697 -1.088660 4 6 0 -1.772196 1.203644 0.315721 5 8 0 -1.820759 0.035002 1.101423 6 1 0 -2.644385 -1.131500 -1.965985 7 1 0 -2.185497 1.583100 -1.886516 8 8 0 -1.443432 2.233811 0.872938 9 8 0 -2.245579 -2.138919 0.752307 10 6 0 1.411172 -1.130960 -0.750382 11 6 0 2.569793 -1.505765 0.045408 12 6 0 3.266726 -0.559927 0.698185 13 6 0 2.841403 0.863469 0.647259 14 6 0 2.195333 1.201882 -0.686610 15 6 0 1.228112 0.152650 -1.106724 16 1 0 0.706423 -1.928048 -1.026912 17 1 0 2.836841 -2.571034 0.083936 18 1 0 4.149224 -0.797490 1.308041 19 1 0 2.095382 1.030094 1.474625 20 1 0 1.690104 2.199935 -0.617149 21 1 0 0.370939 0.480666 -1.710830 22 1 0 2.991619 1.281721 -1.477831 23 1 0 3.707065 1.549409 0.833430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2004975 0.5139033 0.4404253 ********************************************************************** 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 -- -1.55980 -1.46241 -1.43040 -1.39278 -1.28046 Alpha occ. eigenvalues -- -1.15732 -1.15440 -0.98919 -0.87814 -0.84933 Alpha occ. eigenvalues -- -0.84025 -0.83015 -0.69278 -0.65687 -0.65244 Alpha occ. eigenvalues -- -0.64100 -0.63816 -0.61140 -0.57269 -0.56797 Alpha occ. eigenvalues -- -0.56220 -0.55832 -0.54800 -0.51965 -0.49493 Alpha occ. eigenvalues -- -0.47468 -0.46850 -0.45015 -0.44156 -0.44042 Alpha occ. eigenvalues -- -0.43502 -0.41912 -0.41555 -0.32887 Alpha virt. eigenvalues -- -0.05784 0.01238 0.03624 0.03722 0.04639 Alpha virt. eigenvalues -- 0.06432 0.07635 0.08313 0.12044 0.12638 Alpha virt. eigenvalues -- 0.13444 0.13501 0.14168 0.14698 0.15459 Alpha virt. eigenvalues -- 0.15539 0.16423 0.16949 0.17555 0.17880 Alpha virt. eigenvalues -- 0.18135 0.18506 0.18909 0.20691 0.20983 Alpha virt. eigenvalues -- 0.21042 0.21224 0.22142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.685960 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154373 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.155167 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.683988 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.247893 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809894 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810310 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.226904 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.225178 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.131733 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.147539 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.145491 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.136149 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.130368 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.174751 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.875272 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.868350 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872557 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.899845 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909378 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.889398 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909862 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909640 Mulliken charges: 1 1 C 0.314040 2 C -0.154373 3 C -0.155167 4 C 0.316012 5 O -0.247893 6 H 0.190106 7 H 0.189690 8 O -0.226904 9 O -0.225178 10 C -0.131733 11 C -0.147539 12 C -0.145491 13 C -0.136149 14 C -0.130368 15 C -0.174751 16 H 0.124728 17 H 0.131650 18 H 0.127443 19 H 0.100155 20 H 0.090622 21 H 0.110602 22 H 0.090138 23 H 0.090360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.314040 2 C 0.035733 3 C 0.034522 4 C 0.316012 5 O -0.247893 8 O -0.226904 9 O -0.225178 10 C -0.007005 11 C -0.015888 12 C -0.018047 13 C 0.054366 14 C 0.050392 15 C -0.064150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6338 Y= 0.6094 Z= -4.1099 Tot= 4.2029 N-N= 4.354214551920D+02 E-N=-7.737216338013D+02 KE=-4.647251166797D+01 TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Wed Feb 24 12:21:38 2016. Job cpu time: 0 days 0 hours 5 minutes 43.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1