Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4632. 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 17-Nov-2015 ****************************************** %chk=H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.37181 -1.28887 2.11743 C 0.94512 -0.62913 2.29273 C 0.94577 0.86651 2.01875 C -0.37066 1.5273 2.19373 C -1.52527 0.84208 2.21387 C -1.52586 -0.60273 2.09766 H 1.70128 1.35829 2.68918 H 1.28216 -0.8148 3.35106 H 0.31873 -0.83139 3.20311 H -0.35077 -2.38602 2.03723 H -0.34871 2.62446 2.27357 H -2.49857 1.34329 2.31833 H -2.49957 -1.10314 1.99324 H 0.62651 1.41632 2.94817 C -1.58202 -0.24043 -0.11063 C -0.17578 0.17639 0.19136 C -0.17135 1.50965 0.39444 C -1.57456 2.0066 0.23164 O -2.4001 0.9065 -0.07531 H 0.64116 -0.54542 0.21988 H 0.65023 2.18491 0.63577 O -2.11034 3.09625 0.30589 O -2.12494 -1.29928 -0.36365 Add virtual bond connecting atoms C17 and C4 Dist= 3.42D+00. Add virtual bond connecting atoms H21 and C3 Dist= 3.65D+00. Add virtual bond connecting atoms H21 and H11 Dist= 3.72D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4833 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3428 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1003 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5205 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1261 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1234 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4833 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1234 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1261 calculate D2E/DX2 analytically ! ! R10 R(3,21) 1.9334 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3428 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.1003 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.8104 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4495 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.0997 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.0997 calculate D2E/DX2 analytically ! ! R17 R(11,21) 1.9681 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4975 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4092 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.2165 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3486 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0905 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4975 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0905 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4092 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.5143 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.7943 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 121.6613 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.618 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 107.6653 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 61.3585 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.3531 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.865 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 51.3624 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.6174 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 108.8647 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.3551 calculate D2E/DX2 analytically ! ! A13 A(2,3,21) 143.088 calculate D2E/DX2 analytically ! ! A14 A(4,3,7) 109.3555 calculate D2E/DX2 analytically ! ! A15 A(4,3,14) 55.4945 calculate D2E/DX2 analytically ! ! A16 A(4,3,21) 69.2035 calculate D2E/DX2 analytically ! ! A17 A(7,3,14) 58.9613 calculate D2E/DX2 analytically ! ! A18 A(7,3,21) 103.3656 calculate D2E/DX2 analytically ! ! A19 A(14,3,21) 102.3631 calculate D2E/DX2 analytically ! ! A20 A(3,4,5) 122.5176 calculate D2E/DX2 analytically ! ! A21 A(3,4,11) 115.7898 calculate D2E/DX2 analytically ! ! A22 A(3,4,17) 77.3324 calculate D2E/DX2 analytically ! ! A23 A(5,4,11) 121.6629 calculate D2E/DX2 analytically ! ! A24 A(5,4,17) 96.0036 calculate D2E/DX2 analytically ! ! A25 A(11,4,17) 94.5683 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 120.5176 calculate D2E/DX2 analytically ! ! A27 A(4,5,12) 121.9957 calculate D2E/DX2 analytically ! ! A28 A(6,5,12) 117.4867 calculate D2E/DX2 analytically ! ! A29 A(1,6,5) 120.5187 calculate D2E/DX2 analytically ! ! A30 A(1,6,13) 121.9954 calculate D2E/DX2 analytically ! ! A31 A(5,6,13) 117.4859 calculate D2E/DX2 analytically ! ! A32 A(4,11,21) 74.1593 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 108.2733 calculate D2E/DX2 analytically ! ! A34 A(16,15,23) 134.6932 calculate D2E/DX2 analytically ! ! A35 A(19,15,23) 117.0335 calculate D2E/DX2 analytically ! ! A36 A(15,16,17) 107.9764 calculate D2E/DX2 analytically ! ! A37 A(15,16,20) 121.6363 calculate D2E/DX2 analytically ! ! A38 A(17,16,20) 130.3873 calculate D2E/DX2 analytically ! ! A39 A(4,17,16) 99.1454 calculate D2E/DX2 analytically ! ! A40 A(4,17,18) 90.0946 calculate D2E/DX2 analytically ! ! A41 A(4,17,21) 81.7761 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 107.9764 calculate D2E/DX2 analytically ! ! A43 A(16,17,21) 130.3873 calculate D2E/DX2 analytically ! ! A44 A(18,17,21) 121.6363 calculate D2E/DX2 analytically ! ! A45 A(17,18,19) 108.2733 calculate D2E/DX2 analytically ! ! A46 A(17,18,22) 134.6932 calculate D2E/DX2 analytically ! ! A47 A(19,18,22) 117.0335 calculate D2E/DX2 analytically ! ! A48 A(15,19,18) 107.5006 calculate D2E/DX2 analytically ! ! A49 A(3,21,11) 68.5696 calculate D2E/DX2 analytically ! ! A50 A(3,21,17) 81.4434 calculate D2E/DX2 analytically ! ! A51 A(11,21,17) 86.5639 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -18.0635 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 103.8401 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) 80.8532 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 163.9021 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -74.1943 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -97.1811 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.6743 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -178.3838 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,5) 179.595 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,13) -0.4631 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 24.9458 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 147.7535 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) 84.9794 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,21) -62.7462 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) -96.0336 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,7) 26.7741 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,14) -36.0 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,21) 176.2744 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) -41.4377 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,7) 81.37 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,14) 18.5959 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,21) -129.1298 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -18.031 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 163.9227 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,17) -107.1053 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,5) -140.5736 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,11) 41.3802 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,17) 130.3522 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,5) -115.3508 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,11) 66.603 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,17) 155.575 calculate D2E/DX2 analytically ! ! D32 D(21,3,4,5) 122.0336 calculate D2E/DX2 analytically ! ! D33 D(21,3,4,11) -56.0127 calculate D2E/DX2 analytically ! ! D34 D(21,3,4,17) 32.9594 calculate D2E/DX2 analytically ! ! D35 D(2,3,21,11) 130.3078 calculate D2E/DX2 analytically ! ! D36 D(2,3,21,17) 40.6548 calculate D2E/DX2 analytically ! ! D37 D(4,3,21,11) 26.6394 calculate D2E/DX2 analytically ! ! D38 D(4,3,21,17) -63.0137 calculate D2E/DX2 analytically ! ! D39 D(7,3,21,11) -79.2724 calculate D2E/DX2 analytically ! ! D40 D(7,3,21,17) -168.9255 calculate D2E/DX2 analytically ! ! D41 D(14,3,21,11) -18.6442 calculate D2E/DX2 analytically ! ! D42 D(14,3,21,17) -108.2973 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 1.6407 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,12) -178.4017 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,6) 179.5738 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,12) -0.4686 calculate D2E/DX2 analytically ! ! D47 D(17,4,5,6) 80.4278 calculate D2E/DX2 analytically ! ! D48 D(17,4,5,12) -99.6146 calculate D2E/DX2 analytically ! ! D49 D(3,4,11,21) 52.3294 calculate D2E/DX2 analytically ! ! D50 D(5,4,11,21) -125.735 calculate D2E/DX2 analytically ! ! D51 D(17,4,11,21) -25.7989 calculate D2E/DX2 analytically ! ! D52 D(3,4,17,16) 64.1236 calculate D2E/DX2 analytically ! ! D53 D(3,4,17,18) 172.3556 calculate D2E/DX2 analytically ! ! D54 D(3,4,17,21) -65.6567 calculate D2E/DX2 analytically ! ! D55 D(5,4,17,16) -57.9068 calculate D2E/DX2 analytically ! ! D56 D(5,4,17,18) 50.3252 calculate D2E/DX2 analytically ! ! D57 D(5,4,17,21) 172.3128 calculate D2E/DX2 analytically ! ! D58 D(11,4,17,16) 179.5523 calculate D2E/DX2 analytically ! ! D59 D(11,4,17,18) -72.2157 calculate D2E/DX2 analytically ! ! D60 D(11,4,17,21) 49.772 calculate D2E/DX2 analytically ! ! D61 D(4,5,6,1) 7.4211 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,13) -172.5234 calculate D2E/DX2 analytically ! ! D63 D(12,5,6,1) -172.5384 calculate D2E/DX2 analytically ! ! D64 D(12,5,6,13) 7.5171 calculate D2E/DX2 analytically ! ! D65 D(4,11,21,3) -35.9721 calculate D2E/DX2 analytically ! ! D66 D(4,11,21,17) 46.1793 calculate D2E/DX2 analytically ! ! D67 D(19,15,16,17) -0.0061 calculate D2E/DX2 analytically ! ! D68 D(19,15,16,20) -179.9687 calculate D2E/DX2 analytically ! ! D69 D(23,15,16,17) 179.9897 calculate D2E/DX2 analytically ! ! D70 D(23,15,16,20) 0.0271 calculate D2E/DX2 analytically ! ! D71 D(16,15,19,18) 0.0098 calculate D2E/DX2 analytically ! ! D72 D(23,15,19,18) -179.9869 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,4) 93.0951 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -179.9582 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,4) -86.9467 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) 179.9582 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) 0.0 calculate D2E/DX2 analytically ! ! D79 D(4,17,18,19) -99.6442 calculate D2E/DX2 analytically ! ! D80 D(4,17,18,22) 80.36 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) 0.0061 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,22) -179.9897 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) 179.9687 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,22) -0.0271 calculate D2E/DX2 analytically ! ! D85 D(4,17,21,3) 43.6024 calculate D2E/DX2 analytically ! ! D86 D(4,17,21,11) -25.229 calculate D2E/DX2 analytically ! ! D87 D(16,17,21,3) -51.4399 calculate D2E/DX2 analytically ! ! D88 D(16,17,21,11) -120.2713 calculate D2E/DX2 analytically ! ! D89 D(18,17,21,3) 128.6067 calculate D2E/DX2 analytically ! ! D90 D(18,17,21,11) 59.7753 calculate D2E/DX2 analytically ! ! D91 D(17,18,19,15) -0.0098 calculate D2E/DX2 analytically ! ! D92 D(22,18,19,15) 179.9869 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371810 -1.288871 2.117427 2 6 0 0.945122 -0.629134 2.292731 3 6 0 0.945766 0.866512 2.018750 4 6 0 -0.370661 1.527304 2.193732 5 6 0 -1.525271 0.842082 2.213866 6 6 0 -1.525857 -0.602732 2.097657 7 1 0 1.701280 1.358291 2.689178 8 1 0 1.282161 -0.814800 3.351061 9 1 0 0.318732 -0.831385 3.203107 10 1 0 -0.350775 -2.386016 2.037232 11 1 0 -0.348708 2.624465 2.273574 12 1 0 -2.498566 1.343289 2.318332 13 1 0 -2.499573 -1.103144 1.993242 14 1 0 0.626513 1.416323 2.948174 15 6 0 -1.582017 -0.240433 -0.110631 16 6 0 -0.175776 0.176393 0.191358 17 6 0 -0.171350 1.509649 0.394442 18 6 0 -1.574557 2.006600 0.231641 19 8 0 -2.400104 0.906500 -0.075313 20 1 0 0.641163 -0.545416 0.219885 21 1 0 0.650228 2.184912 0.635774 22 8 0 -2.110342 3.096254 0.305889 23 8 0 -2.124936 -1.299276 -0.363647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483339 0.000000 3 C 2.528126 1.520534 0.000000 4 C 2.817209 2.528104 1.483322 0.000000 5 C 2.425023 2.876377 2.478850 1.342781 0.000000 6 C 1.342759 2.478808 2.876426 2.425028 1.449481 7 H 3.410582 2.163055 1.123442 2.137047 3.301973 8 H 2.117124 1.126113 2.171411 3.091388 3.452557 9 H 1.365592 1.123412 2.163037 2.656598 2.679448 10 H 1.100273 2.198013 3.501471 3.916499 3.439660 11 H 3.916518 3.501467 2.197953 1.100281 2.136528 12 H 3.389945 3.968639 3.490056 2.139479 1.099738 13 H 2.139461 3.490029 3.968697 3.389944 2.186743 14 H 3.000811 2.171409 1.126075 1.255330 2.345024 15 C 2.743733 3.509084 3.485582 3.146803 2.564829 16 C 2.427998 2.514171 2.252440 2.423313 2.520877 17 C 3.292503 3.069919 2.073632 1.810382 2.364118 18 C 3.982828 4.188552 3.293264 2.351360 2.299509 19 O 3.706985 4.376795 3.947347 3.106864 2.451493 20 H 2.275853 2.096686 2.306998 3.035791 3.254927 21 H 3.912420 3.278922 1.933429 1.975322 3.004391 22 O 5.053068 5.211710 4.152763 3.008663 3.010644 23 O 3.037975 4.114692 4.449232 4.196096 3.404201 6 7 8 9 10 6 C 0.000000 7 H 3.822293 0.000000 8 H 3.082362 2.309995 0.000000 9 H 2.162594 2.640122 0.974864 0.000000 10 H 2.136486 4.319236 2.619417 2.055330 0.000000 11 H 3.439684 2.445072 3.955914 3.640386 5.016052 12 H 2.186746 4.216214 4.474123 3.667316 4.312742 13 H 1.099744 4.918349 4.028440 3.079038 2.503004 14 H 3.071263 1.107055 2.360107 2.282962 4.030222 15 C 2.238516 4.601619 4.529539 3.865609 3.276096 16 C 2.462464 3.340559 3.618255 3.214155 3.162881 17 C 3.032785 2.965715 4.032041 3.689068 4.231685 18 C 3.208271 4.146191 5.084478 4.524192 4.904373 19 O 2.786375 4.966677 5.316200 4.600038 4.416249 20 H 2.867976 3.293230 3.207446 3.014192 2.770289 21 H 3.826671 2.450405 4.095168 3.974813 4.884617 22 O 4.151452 4.819652 6.006538 5.451663 6.012397 23 O 2.627182 5.569769 5.063801 4.348813 3.176928 11 12 13 14 15 11 H 0.000000 12 H 2.503059 0.000000 13 H 4.312757 2.467938 0.000000 14 H 1.692852 3.188754 4.126987 0.000000 15 C 3.925955 3.041069 2.452032 4.120526 0.000000 16 C 3.218476 3.358723 3.206872 3.127480 1.497483 17 C 2.192124 3.024064 3.847528 2.677096 2.303881 18 C 2.460478 2.376563 3.691801 3.545798 2.272964 19 O 3.560463 2.435162 2.885737 4.308341 1.409244 20 H 3.904565 4.222391 3.649668 3.360387 2.268212 21 H 1.968113 3.668001 4.751345 2.436901 3.379695 22 O 2.682857 2.696949 4.542423 4.158631 3.403836 23 O 5.050313 3.783617 2.394524 5.090492 1.216522 16 17 18 19 20 16 C 0.000000 17 C 1.348641 0.000000 18 C 2.303881 1.497483 0.000000 19 O 2.356226 2.356226 1.409244 0.000000 20 H 1.090510 2.216740 3.379695 3.382973 0.000000 21 H 2.216740 1.090510 2.268212 3.382973 2.761836 22 O 3.504462 2.506960 1.216522 2.241495 4.565078 23 O 2.506960 3.504462 3.403836 2.241495 2.925767 21 22 23 21 H 0.000000 22 O 2.925767 0.000000 23 O 4.565078 4.446254 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 -1.950016 0.858539 0.348777 2 6 0 -2.448147 -0.329445 -0.386650 3 6 0 -1.429385 -1.446334 -0.550068 4 6 0 -0.362350 -1.464977 0.480143 5 6 0 -0.084518 -0.401135 1.250928 6 6 0 -0.856036 0.819622 1.126399 7 1 0 -1.967695 -2.432402 -0.546466 8 1 0 -3.346754 -0.722055 0.166966 9 1 0 -2.701423 -0.225362 0.702879 10 1 0 -2.553135 1.773000 0.245778 11 1 0 0.215439 -2.398420 0.554054 12 1 0 0.725623 -0.415953 1.994485 13 1 0 -0.509101 1.698889 1.688505 14 1 0 -1.440206 -2.098587 0.367807 15 6 0 0.620023 1.371767 -0.463361 16 6 0 -0.142569 0.294842 -1.171274 17 6 0 0.513557 -0.869078 -0.987908 18 6 0 1.725840 -0.589872 -0.154321 19 8 0 1.750529 0.787606 0.142182 20 1 0 -1.061833 0.509350 -1.717307 21 1 0 0.281825 -1.874201 -1.341798 22 8 0 2.633736 -1.267295 0.289243 23 8 0 0.470593 2.569961 -0.315286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3788796 1.0458557 0.7565656 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 489.8916247535 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) = 0.518397584812 A.U. after 20 cycles NFock= 19 Conv=0.49D-08 -V/T= 1.0109 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=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.92D-03 Max=2.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.30D-04 Max=7.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.68D-04 Max=2.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.37D-06 Max=1.32D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.29D-06 Max=2.63D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=6.06D-07 Max=7.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 69 RMS=1.40D-07 Max=1.43D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 35 RMS=2.43D-08 Max=2.46D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=6.61D-09 Max=8.63D-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 -- -1.66462 -1.48964 -1.44354 -1.36580 -1.31116 Alpha occ. eigenvalues -- -1.21681 -1.18961 -0.97824 -0.93763 -0.86498 Alpha occ. eigenvalues -- -0.82157 -0.81205 -0.68398 -0.68136 -0.65676 Alpha occ. eigenvalues -- -0.65011 -0.62324 -0.60461 -0.58688 -0.57911 Alpha occ. eigenvalues -- -0.56367 -0.54221 -0.53412 -0.51343 -0.49787 Alpha occ. eigenvalues -- -0.48108 -0.46520 -0.44474 -0.43611 -0.42174 Alpha occ. eigenvalues -- -0.41032 -0.37833 -0.34219 -0.30999 Alpha virt. eigenvalues -- -0.04963 -0.00284 0.01779 0.03042 0.04215 Alpha virt. eigenvalues -- 0.06246 0.07333 0.07776 0.08719 0.09361 Alpha virt. eigenvalues -- 0.09576 0.10329 0.10569 0.11476 0.12646 Alpha virt. eigenvalues -- 0.12741 0.13135 0.14694 0.15435 0.16321 Alpha virt. eigenvalues -- 0.16475 0.16732 0.17429 0.18029 0.18126 Alpha virt. eigenvalues -- 0.20807 0.23473 0.24443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.068599 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246043 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.267774 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123497 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.228531 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.220633 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.832008 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831541 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860371 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839281 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846626 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822485 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.821553 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867425 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.662771 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.236495 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.111388 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684522 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.262689 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.788194 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.805642 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.282215 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.289717 Mulliken charges: 1 1 C -0.068599 2 C -0.246043 3 C -0.267774 4 C -0.123497 5 C -0.228531 6 C -0.220633 7 H 0.167992 8 H 0.168459 9 H 0.139629 10 H 0.160719 11 H 0.153374 12 H 0.177515 13 H 0.178447 14 H 0.132575 15 C 0.337229 16 C -0.236495 17 C -0.111388 18 C 0.315478 19 O -0.262689 20 H 0.211806 21 H 0.194358 22 O -0.282215 23 O -0.289717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092121 2 C 0.062045 3 C 0.032793 4 C 0.029876 5 C -0.051016 6 C -0.042187 15 C 0.337229 16 C -0.024689 17 C 0.082971 18 C 0.315478 19 O -0.262689 22 O -0.282215 23 O -0.289717 APT charges: 1 1 C -0.068599 2 C -0.246043 3 C -0.267774 4 C -0.123497 5 C -0.228531 6 C -0.220633 7 H 0.167992 8 H 0.168459 9 H 0.139629 10 H 0.160719 11 H 0.153374 12 H 0.177515 13 H 0.178447 14 H 0.132575 15 C 0.337229 16 C -0.236495 17 C -0.111388 18 C 0.315478 19 O -0.262689 20 H 0.211806 21 H 0.194358 22 O -0.282215 23 O -0.289717 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092121 2 C 0.062045 3 C 0.032793 4 C 0.029876 5 C -0.051016 6 C -0.042187 15 C 0.337229 16 C -0.024689 17 C 0.082971 18 C 0.315478 19 O -0.262689 22 O -0.282215 23 O -0.289717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3375 Y= -4.3869 Z= 1.9162 Tot= 7.9424 N-N= 4.898916247535D+02 E-N=-8.801811221998D+02 KE=-4.755991081208D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.142 -15.094 105.267 19.706 4.607 69.789 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 -0.001609689 -0.054695091 -0.053090324 2 6 -0.004476768 0.052768765 -0.027898808 3 6 0.074935620 -0.085239176 0.095729765 4 6 -0.051333726 0.040935309 -0.000485293 5 6 -0.054575072 -0.042532933 0.074582051 6 6 -0.033507220 0.019675178 0.030060403 7 1 0.059905722 0.012863990 -0.037086877 8 1 0.082595708 -0.024279730 0.007804306 9 1 -0.044470028 0.015546621 0.114378279 10 1 -0.001914091 -0.005154023 -0.003345304 11 1 -0.011197119 0.021455837 0.011571924 12 1 -0.003421220 0.000439785 0.005145400 13 1 -0.002850388 -0.001764808 0.002967441 14 1 0.023338217 0.012599216 0.137730323 15 6 0.014156070 0.008335821 -0.032957604 16 6 -0.010015686 -0.048165031 -0.096604480 17 6 -0.013970215 0.045793428 -0.090515756 18 6 -0.012767550 0.009507091 -0.052197161 19 8 -0.009260820 0.004647651 -0.012579921 20 1 0.003400602 -0.001662413 -0.019882782 21 1 0.013558110 0.019918866 -0.040833622 22 8 -0.006019620 0.011276081 0.000429383 23 8 -0.010500834 -0.012270433 -0.012921340 ------------------------------------------------------------------- Cartesian Forces: Max 0.137730323 RMS 0.042901684 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.240977372 RMS 0.039155836 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02125 -0.01216 -0.00739 -0.00450 0.00210 Eigenvalues --- 0.00469 0.01107 0.01378 0.01610 0.01918 Eigenvalues --- 0.02004 0.02189 0.02761 0.02801 0.03117 Eigenvalues --- 0.03145 0.03333 0.03508 0.04532 0.04824 Eigenvalues --- 0.04916 0.05318 0.07321 0.07680 0.08709 Eigenvalues --- 0.09337 0.10572 0.11090 0.11398 0.11551 Eigenvalues --- 0.11931 0.13229 0.13796 0.15665 0.17217 Eigenvalues --- 0.19059 0.19972 0.22897 0.24842 0.25998 Eigenvalues --- 0.29713 0.30235 0.31042 0.32600 0.33939 Eigenvalues --- 0.34830 0.35979 0.36145 0.36499 0.36980 Eigenvalues --- 0.37684 0.39723 0.41624 0.43152 0.46226 Eigenvalues --- 0.50775 0.54242 0.71632 0.76725 0.82727 Eigenvalues --- 1.18396 1.20161 1.62026 Eigenvectors required to have negative eigenvalues: R13 D88 D78 D75 D87 1 0.37105 0.24303 -0.21472 -0.21224 0.20407 D43 D84 D83 A44 D23 1 0.18898 0.18507 0.17150 -0.16962 -0.16572 RFO step: Lambda0=9.135341903D-03 Lambda=-2.52900678D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.04468008 RMS(Int)= 0.00247818 Iteration 2 RMS(Cart)= 0.00212454 RMS(Int)= 0.00159899 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00159898 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00159898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80310 0.07181 0.00000 0.01857 0.01862 2.82172 R2 2.53745 0.05982 0.00000 0.01638 0.01628 2.55373 R3 2.07921 0.00535 0.00000 0.00367 0.00367 2.08289 R4 2.87339 -0.00358 0.00000 -0.03006 -0.03011 2.84328 R5 2.12804 0.03606 0.00000 0.02580 0.02580 2.15384 R6 2.12294 0.11469 0.00000 0.09527 0.09527 2.21821 R7 2.80307 0.09499 0.00000 0.02482 0.02459 2.82766 R8 2.12300 0.02379 0.00000 -0.00644 -0.00644 2.11656 R9 2.12797 0.11321 0.00000 0.04840 0.04840 2.17638 R10 3.65365 0.10353 0.00000 0.10547 0.10552 3.75917 R11 2.53749 0.06269 0.00000 0.02639 0.02645 2.56394 R12 2.07923 0.01476 0.00000 0.00277 0.00246 2.08169 R13 3.42113 0.24098 0.00000 0.02618 0.02668 3.44780 R14 2.73912 0.00649 0.00000 -0.01821 -0.01834 2.72078 R15 2.07820 0.00372 0.00000 0.00006 0.00006 2.07826 R16 2.07822 0.00305 0.00000 0.00133 0.00133 2.07954 R17 3.71919 0.01620 0.00000 0.03130 0.03117 3.75036 R18 2.82983 0.01099 0.00000 -0.01048 -0.01056 2.81927 R19 2.66309 0.00946 0.00000 0.00519 0.00493 2.66802 R20 2.29889 0.01805 0.00000 0.00301 0.00301 2.30190 R21 2.54856 0.07067 0.00000 0.02910 0.02929 2.57785 R22 2.06076 0.00313 0.00000 -0.00132 -0.00132 2.05944 R23 2.82983 0.03335 0.00000 0.00427 0.00449 2.83432 R24 2.06076 0.01726 0.00000 0.00723 0.00738 2.06815 R25 2.66309 0.00627 0.00000 -0.00328 -0.00336 2.65972 R26 2.29889 0.01278 0.00000 0.00302 0.00302 2.30191 A1 2.13828 0.01213 0.00000 0.01068 0.01045 2.14873 A2 2.02099 -0.00396 0.00000 -0.00036 -0.00027 2.02073 A3 2.12339 -0.00834 0.00000 -0.01007 -0.00997 2.11342 A4 2.00046 -0.00855 0.00000 -0.02502 -0.02520 1.97526 A5 1.87911 0.02381 0.00000 0.03406 0.03401 1.91312 A6 1.07091 0.02883 0.00000 0.01373 0.01485 1.08576 A7 1.90857 0.01119 0.00000 -0.01627 -0.01609 1.89248 A8 1.90005 -0.02196 0.00000 0.02290 0.02306 1.92311 A9 0.89644 0.01179 0.00000 -0.00528 -0.00459 0.89185 A10 2.00045 -0.00301 0.00000 0.04226 0.04213 2.04258 A11 1.90005 -0.00998 0.00000 0.08751 0.08207 1.98212 A12 1.90861 -0.04263 0.00000 -0.05416 -0.05729 1.85132 A13 2.49736 0.02444 0.00000 -0.03646 -0.03627 2.46109 A14 1.90861 0.03000 0.00000 0.03032 0.02184 1.93046 A15 0.96856 0.04956 0.00000 0.07500 0.08061 1.04917 A16 1.20783 -0.01448 0.00000 -0.02401 -0.02372 1.18411 A17 1.02907 -0.00034 0.00000 0.05241 0.06336 1.09243 A18 1.80407 -0.01490 0.00000 -0.09166 -0.09144 1.71263 A19 1.78657 0.02607 0.00000 0.10441 0.10727 1.89385 A20 2.13833 0.01837 0.00000 -0.01721 -0.01843 2.11991 A21 2.02091 -0.03335 0.00000 -0.00458 -0.00471 2.01620 A22 1.34971 0.02937 0.00000 0.05260 0.05188 1.40158 A23 2.12342 0.01625 0.00000 0.02380 0.02320 2.14662 A24 1.67558 0.04750 0.00000 0.00745 0.00895 1.68453 A25 1.65053 -0.04578 0.00000 -0.00603 -0.00608 1.64445 A26 2.10343 -0.02276 0.00000 -0.00557 -0.00578 2.09765 A27 2.12923 0.01239 0.00000 -0.00267 -0.00269 2.12654 A28 2.05053 0.01035 0.00000 0.00825 0.00825 2.05878 A29 2.10345 0.00744 0.00000 0.00855 0.00812 2.11157 A30 2.12922 -0.00385 0.00000 -0.00826 -0.00809 2.12113 A31 2.05052 -0.00359 0.00000 -0.00030 -0.00013 2.05039 A32 1.29432 0.02862 0.00000 -0.00185 -0.00179 1.29254 A33 1.88973 0.00459 0.00000 0.00182 0.00170 1.89143 A34 2.35084 0.00286 0.00000 0.00383 0.00389 2.35473 A35 2.04262 -0.00745 0.00000 -0.00565 -0.00560 2.03702 A36 1.88454 -0.00030 0.00000 -0.00111 -0.00082 1.88373 A37 2.12295 -0.00340 0.00000 0.00499 0.00484 2.12779 A38 2.27569 0.00368 0.00000 -0.00388 -0.00403 2.27166 A39 1.73041 0.08427 0.00000 0.03677 0.03787 1.76829 A40 1.57245 0.05293 0.00000 0.03197 0.03155 1.60400 A41 1.42726 -0.07178 0.00000 -0.00077 -0.00106 1.42621 A42 1.88454 -0.02112 0.00000 -0.00569 -0.00659 1.87795 A43 2.27569 0.00605 0.00000 -0.04628 -0.04664 2.22905 A44 2.12295 0.01504 0.00000 0.05194 0.05110 2.17406 A45 1.88973 0.00792 0.00000 0.00034 0.00068 1.89041 A46 2.35084 -0.00339 0.00000 -0.00124 -0.00142 2.34942 A47 2.04262 -0.00453 0.00000 0.00090 0.00073 2.04335 A48 1.87624 0.00890 0.00000 0.00465 0.00446 1.88070 A49 1.19677 -0.00398 0.00000 -0.01893 -0.01887 1.17790 A50 1.42146 0.10387 0.00000 0.03392 0.03272 1.45418 A51 1.51083 0.06332 0.00000 -0.00891 -0.00876 1.50207 D1 -0.31527 -0.00913 0.00000 -0.00453 -0.00406 -0.31933 D2 1.81235 0.01716 0.00000 -0.01679 -0.01678 1.79557 D3 1.41116 -0.02048 0.00000 0.04018 0.04034 1.45149 D4 2.86063 -0.00341 0.00000 -0.01221 -0.01183 2.84880 D5 -1.29493 0.02288 0.00000 -0.02447 -0.02456 -1.31949 D6 -1.69613 -0.01476 0.00000 0.03250 0.03256 -1.66357 D7 0.02922 0.01072 0.00000 0.02087 0.02090 0.05012 D8 -3.11338 0.01071 0.00000 0.00667 0.00687 -3.10651 D9 3.13452 0.00479 0.00000 0.02921 0.02929 -3.11937 D10 -0.00808 0.00478 0.00000 0.01501 0.01527 0.00718 D11 0.43539 -0.01464 0.00000 -0.03843 -0.03986 0.39552 D12 2.57879 0.01476 0.00000 0.09777 0.09991 2.67870 D13 1.48317 0.02599 0.00000 0.03304 0.03294 1.51611 D14 -1.09513 0.00423 0.00000 -0.03805 -0.03753 -1.13266 D15 -1.67610 -0.04798 0.00000 -0.05331 -0.05488 -1.73098 D16 0.46730 -0.01858 0.00000 0.08289 0.08489 0.55219 D17 -0.62832 -0.00735 0.00000 0.01816 0.01792 -0.61040 D18 3.07657 -0.02911 0.00000 -0.05292 -0.05255 3.02402 D19 -0.72322 -0.03756 0.00000 -0.05743 -0.05903 -0.78226 D20 1.42017 -0.00816 0.00000 0.07877 0.08074 1.50092 D21 0.32456 0.00307 0.00000 0.01404 0.01377 0.33833 D22 -2.25374 -0.01869 0.00000 -0.05704 -0.05670 -2.31044 D23 -0.31470 0.02053 0.00000 0.07665 0.07780 -0.23690 D24 2.86099 -0.02156 0.00000 0.01002 0.01210 2.87309 D25 -1.86934 -0.05141 0.00000 0.02987 0.03121 -1.83813 D26 -2.45347 0.01269 0.00000 -0.09112 -0.09030 -2.54377 D27 0.72222 -0.02940 0.00000 -0.15775 -0.15600 0.56622 D28 2.27507 -0.05925 0.00000 -0.13789 -0.13690 2.13818 D29 -2.01325 0.05423 0.00000 0.14419 0.14026 -1.87299 D30 1.16244 0.01214 0.00000 0.07756 0.07456 1.23700 D31 2.71530 -0.01771 0.00000 0.09741 0.09366 2.80896 D32 2.12989 0.04380 0.00000 0.02838 0.02878 2.15867 D33 -0.97761 0.00171 0.00000 -0.03824 -0.03692 -1.01453 D34 0.57525 -0.02814 0.00000 -0.01839 -0.01782 0.55743 D35 2.27430 -0.01548 0.00000 0.05641 0.05560 2.32990 D36 0.70956 -0.04407 0.00000 0.07655 0.07584 0.78540 D37 0.46495 0.00966 0.00000 0.01422 0.01359 0.47853 D38 -1.09980 -0.01892 0.00000 0.03436 0.03383 -1.06597 D39 -1.38356 -0.02556 0.00000 -0.04514 -0.04048 -1.42405 D40 -2.94831 -0.05414 0.00000 -0.02499 -0.02024 -2.96855 D41 -0.32540 -0.02377 0.00000 0.01388 0.01370 -0.31170 D42 -1.89014 -0.05235 0.00000 0.03402 0.03394 -1.85620 D43 0.02864 -0.01960 0.00000 -0.07622 -0.07545 -0.04682 D44 -3.11370 -0.03187 0.00000 -0.05199 -0.05153 3.11796 D45 3.13415 0.02398 0.00000 -0.00634 -0.00538 3.12878 D46 -0.00818 0.01171 0.00000 0.01789 0.01854 0.01037 D47 1.40373 0.04477 0.00000 -0.00882 -0.00893 1.39480 D48 -1.73860 0.03250 0.00000 0.01541 0.01499 -1.72362 D49 0.91332 0.01193 0.00000 0.04875 0.04794 0.96126 D50 -2.19449 -0.02982 0.00000 -0.01639 -0.01798 -2.21247 D51 -0.45028 0.00047 0.00000 -0.00689 -0.00678 -0.45705 D52 1.11917 0.03622 0.00000 -0.02245 -0.02289 1.09628 D53 3.00817 0.02841 0.00000 -0.02078 -0.02047 2.98771 D54 -1.14593 0.04104 0.00000 0.02655 0.02628 -1.11965 D55 -1.01066 0.02735 0.00000 -0.00246 -0.00302 -1.01368 D56 0.87834 0.01954 0.00000 -0.00079 -0.00060 0.87774 D57 3.00743 0.03216 0.00000 0.04654 0.04615 3.05358 D58 3.13378 0.01115 0.00000 -0.02684 -0.02702 3.10676 D59 -1.26040 0.00334 0.00000 -0.02517 -0.02460 -1.28501 D60 0.86868 0.01596 0.00000 0.02216 0.02214 0.89083 D61 0.12952 -0.00079 0.00000 0.01915 0.01941 0.14893 D62 -3.01110 -0.00078 0.00000 0.03272 0.03288 -2.97822 D63 -3.01136 0.01094 0.00000 -0.00401 -0.00360 -3.01496 D64 0.13120 0.01094 0.00000 0.00957 0.00988 0.14108 D65 -0.62783 -0.02354 0.00000 -0.01979 -0.01877 -0.64660 D66 0.80598 0.06351 0.00000 0.02023 0.02034 0.82632 D67 -0.00011 0.00812 0.00000 0.02127 0.02106 0.02095 D68 -3.14105 0.02978 0.00000 0.01856 0.01782 -3.12322 D69 3.14141 -0.00946 0.00000 0.01603 0.01625 -3.12552 D70 0.00047 0.01221 0.00000 0.01331 0.01302 0.01349 D71 0.00017 0.00793 0.00000 -0.00162 -0.00134 -0.00117 D72 -3.14136 0.02196 0.00000 0.00257 0.00247 -3.13889 D73 1.62482 0.06097 0.00000 0.01457 0.01443 1.63925 D74 0.00000 -0.01981 0.00000 -0.03076 -0.03070 -0.03070 D75 -3.14086 0.03813 0.00000 0.03920 0.03670 -3.10416 D76 -1.51751 0.03675 0.00000 0.01762 0.01802 -1.49948 D77 3.14086 -0.04403 0.00000 -0.02772 -0.02711 3.11376 D78 0.00000 0.01392 0.00000 0.04225 0.04030 0.04030 D79 -1.73912 -0.07965 0.00000 -0.01828 -0.01908 -1.75820 D80 1.40255 -0.06162 0.00000 -0.02070 -0.02082 1.38172 D81 0.00011 0.02531 0.00000 0.03063 0.03071 0.03082 D82 -3.14141 0.04333 0.00000 0.02822 0.02897 -3.11244 D83 3.14105 -0.02654 0.00000 -0.03201 -0.03408 3.10697 D84 -0.00047 -0.00851 0.00000 -0.03442 -0.03582 -0.03629 D85 0.76101 -0.02099 0.00000 -0.02410 -0.02432 0.73669 D86 -0.44033 -0.00759 0.00000 -0.00597 -0.00578 -0.44611 D87 -0.89780 -0.07098 0.00000 -0.07503 -0.07481 -0.97260 D88 -2.09913 -0.05757 0.00000 -0.05691 -0.05627 -2.15540 D89 2.24461 -0.00622 0.00000 0.00316 0.00326 2.24787 D90 1.04328 0.00718 0.00000 0.02129 0.02180 1.06507 D91 -0.00017 -0.01971 0.00000 -0.01667 -0.01710 -0.01727 D92 3.14136 -0.03410 0.00000 -0.01474 -0.01571 3.12565 Item Value Threshold Converged? Maximum Force 0.240977 0.000450 NO RMS Force 0.039156 0.000300 NO Maximum Displacement 0.240287 0.001800 NO RMS Displacement 0.045352 0.001200 NO Predicted change in Energy=-1.035592D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366480 -1.280045 2.144016 2 6 0 0.966579 -0.634672 2.333942 3 6 0 0.948405 0.847974 2.078510 4 6 0 -0.371611 1.542475 2.197847 5 6 0 -1.535400 0.847063 2.251159 6 6 0 -1.527183 -0.588012 2.135198 7 1 0 1.740700 1.408455 2.637627 8 1 0 1.329279 -0.812298 3.399755 9 1 0 0.339556 -0.888122 3.293358 10 1 0 -0.356862 -2.376767 2.034508 11 1 0 -0.325265 2.640735 2.269727 12 1 0 -2.507294 1.349943 2.360841 13 1 0 -2.498164 -1.094145 2.025622 14 1 0 0.646643 1.339581 3.075329 15 6 0 -1.592224 -0.236034 -0.182988 16 6 0 -0.193782 0.178637 0.130314 17 6 0 -0.199643 1.519418 0.381617 18 6 0 -1.604264 2.010133 0.192375 19 8 0 -2.417083 0.908808 -0.135294 20 1 0 0.630604 -0.534119 0.137356 21 1 0 0.656314 2.160963 0.612927 22 8 0 -2.146968 3.098435 0.262276 23 8 0 -2.135197 -1.291041 -0.458560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493192 0.000000 3 C 2.502335 1.504598 0.000000 4 C 2.823038 2.559148 1.496334 0.000000 5 C 2.429494 2.909002 2.489799 1.356778 0.000000 6 C 1.351377 2.502104 2.862482 2.424509 1.439776 7 H 3.451360 2.205868 1.120037 2.161764 3.346245 8 H 2.161311 1.139763 2.155750 3.143655 3.504161 9 H 1.404662 1.173828 2.204673 2.759293 2.759077 10 H 1.102217 2.208178 3.479168 3.922671 3.439326 11 H 3.923011 3.521545 2.207440 1.101585 2.163800 12 H 3.398078 4.000901 3.503361 2.150529 1.099770 13 H 2.143048 3.508649 3.956445 3.391703 2.178547 14 H 2.959088 2.133000 1.151689 1.359405 2.383935 15 C 2.829728 3.611278 3.569908 3.212689 2.664845 16 C 2.492504 2.619902 2.355434 2.483218 2.597059 17 C 3.312232 3.132372 2.155991 1.824500 2.394055 18 C 4.020732 4.265037 3.379976 2.400013 2.365601 19 O 3.767135 4.464149 4.028789 3.166866 2.544864 20 H 2.361624 2.224406 2.404009 3.092297 3.326771 21 H 3.902675 3.297534 1.989268 1.987745 3.035416 22 O 5.087453 5.284133 4.236108 3.052760 3.065673 23 O 3.146726 4.224915 4.529980 4.265624 3.503401 6 7 8 9 10 6 C 0.000000 7 H 3.862301 0.000000 8 H 3.131898 2.383663 0.000000 9 H 2.217231 2.769016 0.998310 0.000000 10 H 2.139961 4.369373 2.674796 2.070209 0.000000 11 H 3.447827 2.433532 3.992233 3.733984 5.023112 12 H 2.183392 4.257404 4.524812 3.739394 4.314998 13 H 1.100446 4.960395 4.076395 3.114843 2.496071 14 H 3.053683 1.180376 2.280752 2.259314 3.987678 15 C 2.345657 4.665683 4.658682 4.030133 3.320564 16 C 2.526908 3.397248 3.740443 3.380424 3.191024 17 C 3.046091 2.977722 4.108974 3.816441 4.235213 18 C 3.245129 4.186892 5.182575 4.668449 4.918776 19 O 2.861385 5.022539 5.430839 4.752227 4.443822 20 H 2.941143 3.355185 3.347952 3.189103 2.823053 21 H 3.826464 2.416934 4.130324 4.072095 4.861934 22 O 4.181132 4.859248 6.100976 5.591323 6.026867 23 O 2.755270 5.647675 5.207532 4.512608 3.249102 11 12 13 14 15 11 H 0.000000 12 H 2.536867 0.000000 13 H 4.327863 2.466985 0.000000 14 H 1.812899 3.233871 4.112751 0.000000 15 C 3.987079 3.134284 2.536738 4.255787 0.000000 16 C 3.264399 3.420459 3.243816 3.275243 1.491895 17 C 2.199566 3.044881 3.849242 2.829245 2.310774 18 C 2.519700 2.439991 3.714350 3.718555 2.277347 19 O 3.627588 2.536420 2.947533 4.458709 1.411853 20 H 3.942131 4.282520 3.697076 3.484637 2.265490 21 H 1.984607 3.704236 4.747859 2.595801 3.381568 22 O 2.749172 2.755183 4.561848 4.337176 3.409499 23 O 5.116470 3.881014 2.518268 5.210296 1.218113 16 17 18 19 20 16 C 0.000000 17 C 1.364142 0.000000 18 C 2.312507 1.499858 0.000000 19 O 2.355157 2.357347 1.407465 0.000000 20 H 1.089809 2.228450 3.386870 3.383013 0.000000 21 H 2.210247 1.094416 2.304307 3.401984 2.736840 22 O 3.515334 2.509903 1.218119 2.241761 4.574491 23 O 2.505159 3.514392 3.406370 2.241272 2.928772 21 22 23 21 H 0.000000 22 O 2.976609 0.000000 23 O 4.566941 4.448286 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 -1.925663 0.950526 0.357945 2 6 0 -2.511711 -0.180552 -0.421051 3 6 0 -1.571411 -1.345386 -0.572095 4 6 0 -0.475406 -1.470162 0.438953 5 6 0 -0.163527 -0.448136 1.275040 6 6 0 -0.851510 0.811934 1.166156 7 1 0 -2.092942 -2.326771 -0.711275 8 1 0 -3.460642 -0.547698 0.092557 9 1 0 -2.834784 -0.063688 0.701374 10 1 0 -2.441021 1.919637 0.257374 11 1 0 0.029132 -2.448799 0.473626 12 1 0 0.625996 -0.540548 2.035044 13 1 0 -0.460677 1.656280 1.753788 14 1 0 -1.724211 -2.001694 0.361874 15 6 0 0.754025 1.360632 -0.453502 16 6 0 -0.066235 0.356978 -1.192153 17 6 0 0.490241 -0.871774 -0.988722 18 6 0 1.714820 -0.680791 -0.144028 19 8 0 1.827464 0.686867 0.168670 20 1 0 -0.945561 0.643537 -1.768655 21 1 0 0.167813 -1.830312 -1.407040 22 8 0 2.573719 -1.423099 0.297657 23 8 0 0.695711 2.566288 -0.289818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3537127 1.0062185 0.7355067 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 485.4946380639 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999403 -0.010870 0.007079 0.032014 Ang= -3.96 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) = 0.414775996314 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0087 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 0.004128921 -0.038679149 -0.049872702 2 6 -0.026379954 0.041916480 -0.017168295 3 6 0.038023101 -0.044255861 0.114742546 4 6 -0.032824494 0.020643833 -0.013038273 5 6 -0.034316333 -0.026306073 0.055399581 6 6 -0.020633527 0.014659656 0.016029616 7 1 0.049829468 0.008897527 -0.046026130 8 1 0.069840947 -0.022727311 -0.001563977 9 1 -0.030419012 0.011747766 0.088166422 10 1 -0.001395968 -0.003123253 -0.002709256 11 1 -0.008642175 0.014042437 0.012468934 12 1 -0.001961839 0.000688845 0.003408979 13 1 -0.001511532 -0.001519799 0.000954982 14 1 0.018819484 -0.004224875 0.102970174 15 6 0.011778248 0.005831037 -0.020077000 16 6 -0.008210535 -0.029285546 -0.063285326 17 6 -0.012730399 0.024368491 -0.077184990 18 6 -0.006824507 0.006329963 -0.038452246 19 8 -0.005892672 0.003690669 -0.007484418 20 1 0.002245013 -0.000033730 -0.012559300 21 1 0.008270226 0.017696063 -0.037493505 22 8 -0.003838691 0.007096717 0.000475181 23 8 -0.007353771 -0.007453886 -0.007700996 ------------------------------------------------------------------- Cartesian Forces: Max 0.114742546 RMS 0.033461655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.166857669 RMS 0.027357763 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01969 -0.00995 -0.00485 -0.00128 0.00214 Eigenvalues --- 0.00536 0.01144 0.01392 0.01610 0.01921 Eigenvalues --- 0.02006 0.02184 0.02769 0.02799 0.03122 Eigenvalues --- 0.03145 0.03376 0.03506 0.04530 0.04814 Eigenvalues --- 0.04932 0.05312 0.07302 0.07698 0.08665 Eigenvalues --- 0.09356 0.10557 0.11088 0.11396 0.11546 Eigenvalues --- 0.11925 0.13245 0.13785 0.15634 0.17216 Eigenvalues --- 0.19053 0.19949 0.22917 0.24836 0.25918 Eigenvalues --- 0.29695 0.30232 0.31050 0.32589 0.33935 Eigenvalues --- 0.34820 0.35977 0.36115 0.36492 0.36980 Eigenvalues --- 0.37673 0.39716 0.41614 0.42944 0.46252 Eigenvalues --- 0.50684 0.54216 0.71605 0.76721 0.82716 Eigenvalues --- 1.18376 1.20160 1.60908 Eigenvectors required to have negative eigenvalues: R13 D88 D78 D84 D75 1 0.38105 0.24133 -0.20166 0.20149 -0.19662 D87 D83 D26 D43 D40 1 0.19468 0.18783 -0.17881 0.17594 -0.17029 RFO step: Lambda0=1.737928899D-02 Lambda=-1.78465662D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.05192349 RMS(Int)= 0.00433765 Iteration 2 RMS(Cart)= 0.00388199 RMS(Int)= 0.00232282 Iteration 3 RMS(Cart)= 0.00003247 RMS(Int)= 0.00232260 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00232260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82172 0.04423 0.00000 -0.02025 -0.02023 2.80150 R2 2.55373 0.03782 0.00000 0.01131 0.01079 2.56452 R3 2.08289 0.00336 0.00000 -0.00246 -0.00246 2.08043 R4 2.84328 -0.00382 0.00000 -0.01915 -0.01865 2.82463 R5 2.15384 0.02430 0.00000 -0.01945 -0.01945 2.13439 R6 2.21821 0.08577 0.00000 0.02460 0.02460 2.24281 R7 2.82766 0.06393 0.00000 0.03166 0.03260 2.86026 R8 2.11656 0.01672 0.00000 0.01058 0.01058 2.12714 R9 2.17638 0.08239 0.00000 0.05272 0.05272 2.22909 R10 3.75917 0.08130 0.00000 0.12441 0.12519 3.88436 R11 2.56394 0.03983 0.00000 0.02630 0.02627 2.59021 R12 2.08169 0.01044 0.00000 0.00727 0.00741 2.08911 R13 3.44780 0.16686 0.00000 -0.03303 -0.03334 3.41446 R14 2.72078 0.00349 0.00000 -0.02005 -0.02061 2.70017 R15 2.07826 0.00239 0.00000 0.00179 0.00179 2.08006 R16 2.07954 0.00194 0.00000 -0.00007 -0.00007 2.07948 R17 3.75036 0.01562 0.00000 0.00464 0.00383 3.75420 R18 2.81927 0.00509 0.00000 -0.01514 -0.01521 2.80406 R19 2.66802 0.00578 0.00000 0.00827 0.00780 2.67582 R20 2.30190 0.01148 0.00000 0.00262 0.00262 2.30452 R21 2.57785 0.04546 0.00000 0.02982 0.03015 2.60800 R22 2.05944 0.00164 0.00000 -0.00294 -0.00294 2.05650 R23 2.83432 0.02154 0.00000 0.00272 0.00313 2.83745 R24 2.06815 0.01214 0.00000 0.00094 0.00073 2.06888 R25 2.65972 0.00289 0.00000 -0.00627 -0.00649 2.65323 R26 2.30191 0.00808 0.00000 0.00249 0.00249 2.30441 A1 2.14873 0.00692 0.00000 -0.01359 -0.01399 2.13473 A2 2.02073 -0.00192 0.00000 0.00606 0.00575 2.02648 A3 2.11342 -0.00510 0.00000 0.00645 0.00622 2.11964 A4 1.97526 -0.00495 0.00000 0.02649 0.02624 2.00150 A5 1.91312 0.02158 0.00000 0.04629 0.03237 1.94549 A6 1.08576 0.02647 0.00000 0.10279 0.11117 1.19693 A7 1.89248 0.01189 0.00000 0.10876 0.10440 1.99688 A8 1.92311 -0.01797 0.00000 -0.10124 -0.10365 1.81946 A9 0.89185 0.00932 0.00000 0.05278 0.07229 0.96414 A10 2.04258 -0.00202 0.00000 -0.01636 -0.01788 2.02471 A11 1.98212 -0.00270 0.00000 -0.00260 -0.00228 1.97983 A12 1.85132 -0.03287 0.00000 -0.00944 -0.00964 1.84168 A13 2.46109 0.01060 0.00000 -0.02329 -0.02442 2.43667 A14 1.93046 0.02225 0.00000 0.03569 0.03612 1.96658 A15 1.04917 0.04262 0.00000 0.04368 0.04366 1.09283 A16 1.18411 -0.01102 0.00000 -0.03595 -0.03607 1.14804 A17 1.09243 0.00630 0.00000 -0.00508 -0.00518 1.08725 A18 1.71263 -0.01089 0.00000 0.04145 0.04184 1.75447 A19 1.89385 0.02732 0.00000 0.01549 0.01567 1.90951 A20 2.11991 0.00988 0.00000 -0.01357 -0.01422 2.10569 A21 2.01620 -0.02159 0.00000 0.00390 0.00371 2.01991 A22 1.40158 0.02219 0.00000 0.05426 0.05461 1.45619 A23 2.14662 0.01091 0.00000 0.00800 0.00728 2.15389 A24 1.68453 0.02910 0.00000 0.00563 0.00611 1.69064 A25 1.64445 -0.02984 0.00000 -0.00826 -0.00841 1.63604 A26 2.09765 -0.01442 0.00000 0.01177 0.01106 2.10871 A27 2.12654 0.00733 0.00000 -0.01630 -0.01631 2.11023 A28 2.05878 0.00717 0.00000 0.00371 0.00367 2.06244 A29 2.11157 0.00545 0.00000 -0.00495 -0.00573 2.10584 A30 2.12113 -0.00326 0.00000 -0.00010 0.00028 2.12141 A31 2.05039 -0.00220 0.00000 0.00495 0.00532 2.05570 A32 1.29254 0.01865 0.00000 0.00045 0.00020 1.29274 A33 1.89143 0.00273 0.00000 -0.00021 -0.00036 1.89107 A34 2.35473 0.00268 0.00000 0.00806 0.00813 2.36285 A35 2.03702 -0.00546 0.00000 -0.00788 -0.00780 2.02922 A36 1.88373 0.00114 0.00000 0.00208 0.00258 1.88631 A37 2.12779 -0.00225 0.00000 0.00292 0.00264 2.13044 A38 2.27166 0.00115 0.00000 -0.00502 -0.00526 2.26640 A39 1.76829 0.05497 0.00000 0.04174 0.04375 1.81204 A40 1.60400 0.03740 0.00000 0.04622 0.04447 1.64847 A41 1.42621 -0.04876 0.00000 0.01818 0.01783 1.44404 A42 1.87795 -0.01574 0.00000 -0.00975 -0.01133 1.86663 A43 2.22905 0.00321 0.00000 -0.06088 -0.06236 2.16669 A44 2.17406 0.01029 0.00000 0.06380 0.06145 2.23550 A45 1.89041 0.00626 0.00000 0.00270 0.00335 1.89376 A46 2.34942 -0.00285 0.00000 -0.00451 -0.00484 2.34458 A47 2.04335 -0.00340 0.00000 0.00181 0.00149 2.04484 A48 1.88070 0.00504 0.00000 0.00367 0.00323 1.88393 A49 1.17790 -0.00515 0.00000 -0.01053 -0.01048 1.16742 A50 1.45418 0.07082 0.00000 0.00714 0.00674 1.46092 A51 1.50207 0.04308 0.00000 -0.02320 -0.02289 1.47918 D1 -0.31933 -0.00852 0.00000 -0.06572 -0.06774 -0.38707 D2 1.79557 0.01882 0.00000 0.12457 0.12164 1.91721 D3 1.45149 -0.01871 0.00000 -0.16296 -0.15686 1.29463 D4 2.84880 -0.00441 0.00000 -0.01977 -0.02186 2.82693 D5 -1.31949 0.02292 0.00000 0.17051 0.16752 -1.15197 D6 -1.66357 -0.01460 0.00000 -0.11702 -0.11098 -1.77455 D7 0.05012 0.00850 0.00000 0.04307 0.04372 0.09384 D8 -3.10651 0.00785 0.00000 0.03513 0.03537 -3.07114 D9 -3.11937 0.00424 0.00000 -0.00528 -0.00461 -3.12398 D10 0.00718 0.00359 0.00000 -0.01321 -0.01296 -0.00578 D11 0.39552 -0.00912 0.00000 0.01118 0.01233 0.40785 D12 2.67870 0.01969 0.00000 0.04588 0.04639 2.72509 D13 1.51611 0.02463 0.00000 0.05509 0.05573 1.57184 D14 -1.13266 0.00670 0.00000 0.10119 0.10112 -1.03154 D15 -1.73098 -0.04175 0.00000 -0.14241 -0.14070 -1.87168 D16 0.55219 -0.01294 0.00000 -0.10771 -0.10664 0.44556 D17 -0.61040 -0.00800 0.00000 -0.09850 -0.09730 -0.70769 D18 3.02402 -0.02593 0.00000 -0.05240 -0.05191 2.97211 D19 -0.78226 -0.03183 0.00000 -0.07726 -0.07808 -0.86033 D20 1.50092 -0.00302 0.00000 -0.04257 -0.04401 1.45690 D21 0.33833 0.00193 0.00000 -0.03336 -0.03468 0.30365 D22 -2.31044 -0.01600 0.00000 0.01274 0.01071 -2.29973 D23 -0.23690 0.01793 0.00000 0.06591 0.06510 -0.17180 D24 2.87309 -0.00925 0.00000 0.00829 0.00759 2.88068 D25 -1.83813 -0.02844 0.00000 0.02426 0.02380 -1.81433 D26 -2.54377 0.00100 0.00000 0.04890 0.04868 -2.49510 D27 0.56622 -0.02618 0.00000 -0.00872 -0.00884 0.55738 D28 2.13818 -0.04537 0.00000 0.00725 0.00738 2.14555 D29 -1.87299 0.03763 0.00000 0.04811 0.04774 -1.82525 D30 1.23700 0.01045 0.00000 -0.00951 -0.00977 1.22723 D31 2.80896 -0.00873 0.00000 0.00646 0.00644 2.81540 D32 2.15867 0.02651 0.00000 0.02934 0.02955 2.18822 D33 -1.01453 -0.00067 0.00000 -0.02829 -0.02796 -1.04249 D34 0.55743 -0.01986 0.00000 -0.01231 -0.01175 0.54568 D35 2.32990 -0.00969 0.00000 -0.05486 -0.05414 2.27576 D36 0.78540 -0.02795 0.00000 -0.02780 -0.02742 0.75798 D37 0.47853 0.00711 0.00000 0.01159 0.01158 0.49011 D38 -1.06597 -0.01115 0.00000 0.03865 0.03830 -1.02767 D39 -1.42405 -0.02094 0.00000 -0.01075 -0.01038 -1.43443 D40 -2.96855 -0.03920 0.00000 0.01631 0.01634 -2.95221 D41 -0.31170 -0.01776 0.00000 -0.00364 -0.00299 -0.31469 D42 -1.85620 -0.03602 0.00000 0.02341 0.02373 -1.83247 D43 -0.04682 -0.01771 0.00000 -0.08475 -0.08502 -0.13184 D44 3.11796 -0.02214 0.00000 -0.04234 -0.04253 3.07542 D45 3.12878 0.01213 0.00000 -0.02264 -0.02283 3.10595 D46 0.01037 0.00770 0.00000 0.01978 0.01966 0.03002 D47 1.39480 0.02619 0.00000 -0.01821 -0.01841 1.37639 D48 -1.72362 0.02176 0.00000 0.02421 0.02408 -1.69954 D49 0.96126 0.01156 0.00000 0.04967 0.04997 1.01123 D50 -2.21247 -0.01612 0.00000 -0.00937 -0.00974 -2.22221 D51 -0.45705 0.00107 0.00000 -0.00657 -0.00664 -0.46369 D52 1.09628 0.02251 0.00000 -0.05179 -0.05185 1.04443 D53 2.98771 0.02025 0.00000 -0.04729 -0.04645 2.94125 D54 -1.11965 0.02784 0.00000 0.00908 0.00935 -1.11030 D55 -1.01368 0.01561 0.00000 -0.03896 -0.03971 -1.05339 D56 0.87774 0.01334 0.00000 -0.03446 -0.03431 0.84344 D57 3.05358 0.02094 0.00000 0.02191 0.02150 3.07507 D58 3.10676 0.00524 0.00000 -0.04650 -0.04654 3.06021 D59 -1.28501 0.00297 0.00000 -0.04200 -0.04114 -1.32615 D60 0.89083 0.01057 0.00000 0.01437 0.01466 0.90549 D61 0.14893 0.00207 0.00000 0.03147 0.03158 0.18051 D62 -2.97822 0.00271 0.00000 0.03913 0.03967 -2.93855 D63 -3.01496 0.00635 0.00000 -0.00960 -0.01004 -3.02500 D64 0.14108 0.00698 0.00000 -0.00193 -0.00195 0.13913 D65 -0.64660 -0.01622 0.00000 -0.01154 -0.01100 -0.65760 D66 0.82632 0.04296 0.00000 0.00600 0.00627 0.83259 D67 0.02095 0.00663 0.00000 0.02362 0.02298 0.04393 D68 -3.12322 0.01954 0.00000 0.01834 0.01663 -3.10659 D69 -3.12552 -0.00500 0.00000 0.01661 0.01705 -3.10847 D70 0.01349 0.00791 0.00000 0.01133 0.01070 0.02419 D71 -0.00117 0.00473 0.00000 0.00418 0.00485 0.00368 D72 -3.13889 0.01393 0.00000 0.00969 0.00945 -3.12944 D73 1.63925 0.04085 0.00000 0.02179 0.02075 1.66000 D74 -0.03070 -0.01428 0.00000 -0.03975 -0.03929 -0.06999 D75 -3.10416 0.02138 0.00000 0.06630 0.06131 -3.04285 D76 -1.49948 0.02653 0.00000 0.02763 0.02775 -1.47174 D77 3.11376 -0.02861 0.00000 -0.03390 -0.03230 3.08146 D78 0.04030 0.00705 0.00000 0.07215 0.06831 0.10860 D79 -1.75820 -0.05107 0.00000 -0.01497 -0.01631 -1.77451 D80 1.38172 -0.04028 0.00000 -0.01923 -0.01912 1.36260 D81 0.03082 0.01766 0.00000 0.04337 0.04326 0.07407 D82 -3.11244 0.02845 0.00000 0.03912 0.04045 -3.07200 D83 3.10697 -0.01689 0.00000 -0.06445 -0.06881 3.03815 D84 -0.03629 -0.00610 0.00000 -0.06870 -0.07163 -0.10792 D85 0.73669 -0.01543 0.00000 -0.01620 -0.01681 0.71988 D86 -0.44611 -0.00413 0.00000 -0.00769 -0.00804 -0.45415 D87 -0.97260 -0.04775 0.00000 -0.08521 -0.08434 -1.05694 D88 -2.15540 -0.03644 0.00000 -0.07670 -0.07557 -2.23098 D89 2.24787 -0.00548 0.00000 0.04136 0.04231 2.29018 D90 1.06507 0.00582 0.00000 0.04987 0.05108 1.11615 D91 -0.01727 -0.01365 0.00000 -0.02826 -0.02898 -0.04625 D92 3.12565 -0.02228 0.00000 -0.02485 -0.02671 3.09895 Item Value Threshold Converged? Maximum Force 0.166858 0.000450 NO RMS Force 0.027358 0.000300 NO Maximum Displacement 0.276050 0.001800 NO RMS Displacement 0.052624 0.001200 NO Predicted change in Energy=-7.322701D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389258 -1.273608 2.139896 2 6 0 0.930853 -0.640831 2.373717 3 6 0 0.972391 0.830568 2.113958 4 6 0 -0.353179 1.556607 2.195613 5 6 0 -1.528070 0.857277 2.292185 6 6 0 -1.546577 -0.565100 2.157396 7 1 0 1.792835 1.360914 2.673117 8 1 0 1.368187 -0.951957 3.367519 9 1 0 0.313907 -0.742042 3.382543 10 1 0 -0.387560 -2.367998 2.020234 11 1 0 -0.293657 2.658609 2.260373 12 1 0 -2.488932 1.380228 2.414049 13 1 0 -2.524644 -1.057218 2.047361 14 1 0 0.695329 1.340337 3.140989 15 6 0 -1.563960 -0.257562 -0.236439 16 6 0 -0.186544 0.195145 0.079117 17 6 0 -0.238410 1.538188 0.392499 18 6 0 -1.656961 1.982593 0.180919 19 8 0 -2.429142 0.860787 -0.160530 20 1 0 0.664445 -0.482689 0.053640 21 1 0 0.642980 2.159664 0.580943 22 8 0 -2.232769 3.055481 0.247163 23 8 0 -2.080604 -1.320026 -0.538803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482488 0.000000 3 C 2.506455 1.494729 0.000000 4 C 2.830993 2.551312 1.513584 0.000000 5 C 2.420899 2.880499 2.506947 1.370678 0.000000 6 C 1.357084 2.488009 2.880100 2.434605 1.428869 7 H 3.462161 2.199917 1.125635 2.207188 3.380409 8 H 2.167748 1.129471 2.214829 3.260269 3.580220 9 H 1.523539 1.186843 2.125091 2.671627 2.671999 10 H 1.100915 2.201425 3.476935 3.928672 3.431781 11 H 3.935223 3.521161 2.228464 1.105507 2.183938 12 H 3.395090 3.972560 3.517519 2.154128 1.100720 13 H 2.148316 3.495762 3.974598 3.401371 2.172185 14 H 3.001870 2.137570 1.179585 1.428242 2.428439 15 C 2.838880 3.630964 3.625116 3.266815 2.763710 16 C 2.538728 2.685632 2.426411 2.522083 2.671288 17 C 3.313962 3.168678 2.220402 1.806857 2.394926 18 C 4.005934 4.288064 3.460823 2.437274 2.395912 19 O 3.742823 4.468425 4.092021 3.216396 2.612997 20 H 2.467449 2.340670 2.462597 3.127673 3.407890 21 H 3.909374 3.337616 2.055515 1.990771 3.055818 22 O 5.071684 5.309751 4.325299 3.094502 3.083962 23 O 3.168317 4.244167 4.580718 4.328516 3.613922 6 7 8 9 10 6 C 0.000000 7 H 3.889366 0.000000 8 H 3.179608 2.451916 0.000000 9 H 2.234657 2.667009 1.075080 0.000000 10 H 2.147691 4.368657 2.627356 2.234205 0.000000 11 H 3.460161 2.491550 4.125977 3.632193 5.033216 12 H 2.176742 4.289640 4.607121 3.646631 4.315096 13 H 1.100411 4.987941 4.111938 3.152684 2.507192 14 H 3.102303 1.193250 2.399722 2.130759 4.022498 15 C 2.413571 4.727901 4.697679 4.105865 3.306120 16 C 2.597481 3.464938 3.814003 3.470071 3.221497 17 C 3.041378 3.059183 4.199133 3.800640 4.234390 18 C 3.226358 4.301003 5.283704 4.643097 4.891023 19 O 2.860918 5.109283 5.491164 4.758859 4.398732 20 H 3.053064 3.396145 3.420126 3.357340 2.920376 21 H 3.834541 2.517411 4.239472 4.046869 4.861409 22 O 4.150718 4.996228 6.226000 5.544127 5.996891 23 O 2.850366 5.701526 5.223886 4.630842 3.242424 11 12 13 14 15 11 H 0.000000 12 H 2.545016 0.000000 13 H 4.339361 2.465133 0.000000 14 H 1.868534 3.266428 4.160832 0.000000 15 C 4.043735 3.250079 2.603479 4.366313 0.000000 16 C 3.292113 3.486735 3.302894 3.385886 1.483844 17 C 2.178841 3.029268 3.834262 2.909503 2.318914 18 C 2.576766 2.458025 3.671094 3.835072 2.280599 19 O 3.695028 2.627138 2.926200 4.570811 1.415983 20 H 3.956689 4.357267 3.804641 3.585541 2.258454 21 H 1.986636 3.711694 4.746847 2.688470 3.373675 22 O 2.823239 2.750907 4.498911 4.459788 3.414299 23 O 5.182480 4.022118 2.637135 5.322049 1.219498 16 17 18 19 20 16 C 0.000000 17 C 1.380095 0.000000 18 C 2.316778 1.501516 0.000000 19 O 2.351543 2.358817 1.404030 0.000000 20 H 1.088251 2.239178 3.388620 3.379508 0.000000 21 H 2.190725 1.094803 2.341176 3.416840 2.694539 22 O 3.520909 2.510133 1.219439 2.240861 4.577112 23 O 2.503005 3.525676 3.406577 2.240650 2.930430 21 22 23 21 H 0.000000 22 O 3.030484 0.000000 23 O 4.558507 4.448141 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 -1.860834 1.028848 0.396165 2 6 0 -2.525475 -0.039247 -0.388181 3 6 0 -1.687214 -1.254211 -0.623548 4 6 0 -0.565125 -1.488032 0.364975 5 6 0 -0.227377 -0.524391 1.279350 6 6 0 -0.812186 0.777979 1.220227 7 1 0 -2.291085 -2.183135 -0.822279 8 1 0 -3.562096 -0.256182 0.004325 9 1 0 -2.814394 -0.101906 0.761253 10 1 0 -2.310838 2.031285 0.328127 11 1 0 -0.115610 -2.497923 0.350768 12 1 0 0.545579 -0.712872 2.040007 13 1 0 -0.370034 1.567686 1.846141 14 1 0 -1.907097 -1.970692 0.287346 15 6 0 0.828264 1.350673 -0.454966 16 6 0 -0.008757 0.393448 -1.219761 17 6 0 0.471356 -0.878746 -0.983806 18 6 0 1.698372 -0.732351 -0.130840 19 8 0 1.854654 0.624147 0.195947 20 1 0 -0.847000 0.720087 -1.832089 21 1 0 0.102684 -1.777947 -1.487901 22 8 0 2.528779 -1.509959 0.308227 23 8 0 0.829536 2.558034 -0.283348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3332511 0.9877873 0.7270332 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 483.0207897445 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999654 -0.012620 0.002517 0.022924 Ang= -3.01 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) = 0.342193908321 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 1.0072 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 0.005546399 -0.030266028 -0.050942208 2 6 -0.045970922 0.030684574 0.019420391 3 6 0.019211949 -0.023945973 0.112488546 4 6 -0.017043259 0.006287066 -0.022241498 5 6 -0.023219400 -0.013368763 0.044669052 6 6 -0.013287937 0.008450871 0.009873095 7 1 0.042652490 0.006973094 -0.047760557 8 1 0.064772486 -0.026032404 -0.017768029 9 1 -0.017313416 0.020917145 0.063156863 10 1 -0.001493915 -0.002351296 -0.001956483 11 1 -0.007416759 0.008721941 0.013730346 12 1 -0.001342289 0.000705559 0.002768313 13 1 -0.001033007 -0.001468344 0.000593876 14 1 0.015213937 -0.007506861 0.078653879 15 6 0.009076197 0.004905348 -0.014593735 16 6 -0.008479052 -0.018686945 -0.041396319 17 6 -0.010556086 0.006598970 -0.065485640 18 6 -0.003547784 0.007164616 -0.030916815 19 8 -0.004216564 0.002649695 -0.005671237 20 1 0.001853646 0.000801006 -0.007731342 21 1 0.004700959 0.018982835 -0.034147349 22 8 -0.002750166 0.004636907 0.000577231 23 8 -0.005357508 -0.004853014 -0.005320381 ------------------------------------------------------------------- Cartesian Forces: Max 0.112488546 RMS 0.028241410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123486070 RMS 0.020546736 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01748 -0.00676 -0.00370 -0.00096 0.00249 Eigenvalues --- 0.00798 0.01202 0.01472 0.01611 0.01921 Eigenvalues --- 0.02022 0.02185 0.02747 0.02839 0.03117 Eigenvalues --- 0.03240 0.03334 0.03526 0.04564 0.04809 Eigenvalues --- 0.05016 0.05308 0.07267 0.07740 0.08594 Eigenvalues --- 0.09402 0.10543 0.11080 0.11393 0.11519 Eigenvalues --- 0.11920 0.13263 0.13791 0.15552 0.17205 Eigenvalues --- 0.19003 0.19880 0.22890 0.24915 0.25852 Eigenvalues --- 0.29653 0.30210 0.31052 0.32566 0.33927 Eigenvalues --- 0.34823 0.35971 0.36080 0.36471 0.36979 Eigenvalues --- 0.37668 0.39694 0.41587 0.42695 0.46271 Eigenvalues --- 0.50552 0.54176 0.71526 0.76683 0.82685 Eigenvalues --- 1.18362 1.20157 1.60319 Eigenvectors required to have negative eigenvalues: R13 D88 D84 D5 D2 1 0.36437 0.20693 0.19558 0.18739 0.18736 D83 D43 A8 D87 D26 1 0.18304 0.16429 -0.16132 0.16103 -0.15692 RFO step: Lambda0=3.298155471D-02 Lambda=-1.36635401D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.03803868 RMS(Int)= 0.00224551 Iteration 2 RMS(Cart)= 0.00260434 RMS(Int)= 0.00141463 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00141463 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80150 0.03243 0.00000 -0.00912 -0.00939 2.79211 R2 2.56452 0.02538 0.00000 0.01403 0.01360 2.57812 R3 2.08043 0.00255 0.00000 0.00047 0.00047 2.08089 R4 2.82463 -0.00248 0.00000 -0.01560 -0.01496 2.80967 R5 2.13439 0.01662 0.00000 -0.00848 -0.00848 2.12591 R6 2.24281 0.06090 0.00000 0.03191 0.03191 2.27472 R7 2.86026 0.04345 0.00000 0.04485 0.04595 2.90621 R8 2.12714 0.01065 0.00000 0.01906 0.01906 2.14620 R9 2.22909 0.06166 0.00000 0.05159 0.05159 2.28068 R10 3.88436 0.06423 0.00000 0.05413 0.05423 3.93859 R11 2.59021 0.02770 0.00000 0.03301 0.03288 2.62308 R12 2.08911 0.00781 0.00000 0.01186 0.01247 2.10158 R13 3.41446 0.12349 0.00000 -0.11991 -0.12071 3.29375 R14 2.70017 0.00477 0.00000 -0.02757 -0.02789 2.67228 R15 2.08006 0.00181 0.00000 0.00104 0.00104 2.08110 R16 2.07948 0.00152 0.00000 0.00063 0.00063 2.08010 R17 3.75420 0.01434 0.00000 0.05914 0.05831 3.81251 R18 2.80406 0.00302 0.00000 -0.01918 -0.01918 2.78488 R19 2.67582 0.00361 0.00000 0.00826 0.00763 2.68345 R20 2.30452 0.00782 0.00000 0.00275 0.00275 2.30727 R21 2.60800 0.03060 0.00000 0.04124 0.04167 2.64967 R22 2.05650 0.00113 0.00000 -0.00265 -0.00265 2.05384 R23 2.83745 0.01580 0.00000 0.01167 0.01228 2.84973 R24 2.06888 0.00838 0.00000 0.00910 0.01017 2.07905 R25 2.65323 0.00157 0.00000 -0.01032 -0.01076 2.64247 R26 2.30441 0.00541 0.00000 0.00183 0.00183 2.30624 A1 2.13473 0.00322 0.00000 -0.01133 -0.01221 2.12252 A2 2.02648 -0.00030 0.00000 0.00938 0.00949 2.03597 A3 2.11964 -0.00316 0.00000 -0.00051 -0.00042 2.11923 A4 2.00150 -0.00267 0.00000 0.01748 0.01564 2.01714 A5 1.94549 0.01653 0.00000 0.04738 0.04238 1.98787 A6 1.19693 0.02603 0.00000 0.07423 0.07436 1.27128 A7 1.99688 0.01044 0.00000 0.04992 0.04632 2.04321 A8 1.81946 -0.01503 0.00000 -0.00929 -0.01008 1.80938 A9 0.96414 0.01390 0.00000 0.05398 0.05492 1.01906 A10 2.02471 -0.00221 0.00000 -0.02174 -0.02216 2.00255 A11 1.97983 0.00160 0.00000 -0.03374 -0.03395 1.94589 A12 1.84168 -0.02516 0.00000 0.03213 0.03238 1.87406 A13 2.43667 0.00393 0.00000 -0.01244 -0.01319 2.42348 A14 1.96658 0.01841 0.00000 0.04342 0.04328 2.00986 A15 1.09283 0.03528 0.00000 0.03597 0.03686 1.12968 A16 1.14804 -0.00746 0.00000 -0.02691 -0.02711 1.12093 A17 1.08725 0.00665 0.00000 -0.04684 -0.04530 1.04195 A18 1.75447 -0.00986 0.00000 0.06383 0.06423 1.81870 A19 1.90951 0.02559 0.00000 -0.02616 -0.02568 1.88383 A20 2.10569 0.00697 0.00000 -0.01216 -0.01474 2.09095 A21 2.01991 -0.01560 0.00000 0.02708 0.02602 2.04594 A22 1.45619 0.01700 0.00000 0.05008 0.05035 1.50654 A23 2.15389 0.00695 0.00000 -0.02379 -0.02549 2.12841 A24 1.69064 0.02020 0.00000 0.03700 0.03816 1.72879 A25 1.63604 -0.02055 0.00000 0.01217 0.01099 1.64704 A26 2.10871 -0.01058 0.00000 0.00611 0.00454 2.11325 A27 2.11023 0.00507 0.00000 -0.02204 -0.02223 2.08800 A28 2.06244 0.00553 0.00000 0.01191 0.01137 2.07382 A29 2.10584 0.00381 0.00000 -0.00751 -0.00835 2.09749 A30 2.12141 -0.00262 0.00000 -0.00351 -0.00319 2.11823 A31 2.05570 -0.00122 0.00000 0.01066 0.01100 2.06671 A32 1.29274 0.01321 0.00000 -0.03577 -0.03586 1.25688 A33 1.89107 0.00172 0.00000 0.00158 0.00136 1.89243 A34 2.36285 0.00248 0.00000 0.00983 0.00994 2.37279 A35 2.02922 -0.00427 0.00000 -0.01138 -0.01126 2.01796 A36 1.88631 0.00195 0.00000 0.00391 0.00443 1.89074 A37 2.13044 -0.00123 0.00000 0.00975 0.00945 2.13988 A38 2.26640 -0.00063 0.00000 -0.01369 -0.01394 2.25246 A39 1.81204 0.03734 0.00000 0.05297 0.05581 1.86785 A40 1.64847 0.02961 0.00000 0.04958 0.04702 1.69549 A41 1.44404 -0.03561 0.00000 0.04196 0.04141 1.48545 A42 1.86663 -0.01267 0.00000 -0.01969 -0.02209 1.84453 A43 2.16669 0.00307 0.00000 -0.06278 -0.06585 2.10084 A44 2.23550 0.00547 0.00000 0.05746 0.05230 2.28780 A45 1.89376 0.00532 0.00000 0.00620 0.00705 1.90080 A46 2.34458 -0.00252 0.00000 -0.00883 -0.00932 2.33526 A47 2.04484 -0.00278 0.00000 0.00257 0.00214 2.04698 A48 1.88393 0.00270 0.00000 0.00279 0.00184 1.88577 A49 1.16742 -0.00604 0.00000 0.00685 0.00691 1.17433 A50 1.46092 0.05068 0.00000 0.00169 0.00162 1.46254 A51 1.47918 0.03163 0.00000 -0.06960 -0.06916 1.41002 D1 -0.38707 -0.00960 0.00000 -0.09791 -0.09886 -0.48593 D2 1.91721 0.01910 0.00000 0.03704 0.03682 1.95403 D3 1.29463 -0.01511 0.00000 -0.08355 -0.08301 1.21163 D4 2.82693 -0.00592 0.00000 -0.05974 -0.06053 2.76641 D5 -1.15197 0.02278 0.00000 0.07520 0.07515 -1.07682 D6 -1.77455 -0.01143 0.00000 -0.04538 -0.04467 -1.81922 D7 0.09384 0.00857 0.00000 0.05779 0.05788 0.15172 D8 -3.07114 0.00692 0.00000 0.03903 0.03876 -3.03238 D9 -3.12398 0.00484 0.00000 0.01798 0.01809 -3.10589 D10 -0.00578 0.00318 0.00000 -0.00078 -0.00102 -0.00680 D11 0.40785 -0.00550 0.00000 0.02333 0.02356 0.43141 D12 2.72509 0.02196 0.00000 0.03091 0.03093 2.75602 D13 1.57184 0.02333 0.00000 0.07471 0.07452 1.64636 D14 -1.03154 0.00744 0.00000 0.09440 0.09387 -0.93767 D15 -1.87168 -0.03772 0.00000 -0.11383 -0.11405 -1.98574 D16 0.44556 -0.01026 0.00000 -0.10625 -0.10668 0.33888 D17 -0.70769 -0.00889 0.00000 -0.06245 -0.06309 -0.77079 D18 2.97211 -0.02478 0.00000 -0.04276 -0.04374 2.92837 D19 -0.86033 -0.02795 0.00000 -0.05728 -0.05699 -0.91732 D20 1.45690 -0.00048 0.00000 -0.04970 -0.04961 1.40729 D21 0.30365 0.00089 0.00000 -0.00589 -0.00603 0.29763 D22 -2.29973 -0.01501 0.00000 0.01379 0.01333 -2.28640 D23 -0.17180 0.01564 0.00000 0.08310 0.08193 -0.08987 D24 2.88068 -0.00425 0.00000 -0.02493 -0.02706 2.85362 D25 -1.81433 -0.01734 0.00000 0.00979 0.00832 -1.80602 D26 -2.49510 -0.00402 0.00000 0.11060 0.11092 -2.38418 D27 0.55738 -0.02391 0.00000 0.00257 0.00193 0.55931 D28 2.14555 -0.03700 0.00000 0.03729 0.03730 2.18286 D29 -1.82525 0.02930 0.00000 0.01768 0.01798 -1.80727 D30 1.22723 0.00941 0.00000 -0.09035 -0.09101 1.13622 D31 2.81540 -0.00368 0.00000 -0.05564 -0.05563 2.75977 D32 2.18822 0.01859 0.00000 0.06590 0.06567 2.25389 D33 -1.04249 -0.00129 0.00000 -0.04213 -0.04331 -1.08581 D34 0.54568 -0.01439 0.00000 -0.00742 -0.00794 0.53774 D35 2.27576 -0.00674 0.00000 -0.06182 -0.06136 2.21441 D36 0.75798 -0.02041 0.00000 0.01541 0.01506 0.77304 D37 0.49011 0.00575 0.00000 -0.00078 -0.00070 0.48942 D38 -1.02767 -0.00792 0.00000 0.07645 0.07572 -0.95195 D39 -1.43443 -0.01826 0.00000 -0.02131 -0.02029 -1.45472 D40 -2.95221 -0.03193 0.00000 0.05592 0.05612 -2.89608 D41 -0.31469 -0.01327 0.00000 -0.05270 -0.05299 -0.36768 D42 -1.83247 -0.02694 0.00000 0.02453 0.02342 -1.80904 D43 -0.13184 -0.01638 0.00000 -0.12169 -0.12150 -0.25334 D44 3.07542 -0.01712 0.00000 -0.04901 -0.04894 3.02649 D45 3.10595 0.00626 0.00000 -0.00781 -0.00995 3.09600 D46 0.03002 0.00552 0.00000 0.06488 0.06262 0.09264 D47 1.37639 0.01586 0.00000 -0.04266 -0.04261 1.33378 D48 -1.69954 0.01512 0.00000 0.03002 0.02996 -1.66958 D49 1.01123 0.01012 0.00000 0.03333 0.03449 1.04572 D50 -2.22221 -0.01042 0.00000 -0.07725 -0.07631 -2.29852 D51 -0.46369 0.00137 0.00000 -0.02861 -0.02825 -0.49194 D52 1.04443 0.01626 0.00000 -0.01471 -0.01438 1.03005 D53 2.94125 0.01768 0.00000 -0.01231 -0.01120 2.93005 D54 -1.11030 0.02023 0.00000 0.04058 0.04078 -1.06952 D55 -1.05339 0.00926 0.00000 -0.00373 -0.00413 -1.05752 D56 0.84344 0.01069 0.00000 -0.00133 -0.00095 0.84249 D57 3.07507 0.01323 0.00000 0.05156 0.05103 3.12610 D58 3.06021 0.00283 0.00000 0.01225 0.01281 3.07303 D59 -1.32615 0.00426 0.00000 0.01465 0.01599 -1.31016 D60 0.90549 0.00680 0.00000 0.06755 0.06797 0.97346 D61 0.18051 0.00250 0.00000 0.05191 0.05179 0.23230 D62 -2.93855 0.00412 0.00000 0.07016 0.07052 -2.86803 D63 -3.02500 0.00322 0.00000 -0.02007 -0.02143 -3.04643 D64 0.13913 0.00484 0.00000 -0.00182 -0.00270 0.13643 D65 -0.65760 -0.01166 0.00000 -0.00513 -0.00541 -0.66302 D66 0.83259 0.03056 0.00000 0.02559 0.02440 0.85699 D67 0.04393 0.00496 0.00000 0.02927 0.02837 0.07230 D68 -3.10659 0.01399 0.00000 0.02568 0.02331 -3.08328 D69 -3.10847 -0.00342 0.00000 0.03304 0.03367 -3.07480 D70 0.02419 0.00561 0.00000 0.02944 0.02861 0.05280 D71 0.00368 0.00313 0.00000 0.01258 0.01346 0.01715 D72 -3.12944 0.00965 0.00000 0.00949 0.00924 -3.12020 D73 1.66000 0.03145 0.00000 0.01094 0.00932 1.66931 D74 -0.06999 -0.00997 0.00000 -0.05554 -0.05438 -0.12437 D75 -3.04285 0.01368 0.00000 0.08293 0.07589 -2.96696 D76 -1.47174 0.02148 0.00000 0.01473 0.01463 -1.45710 D77 3.08146 -0.01993 0.00000 -0.05174 -0.04906 3.03240 D78 0.10860 0.00371 0.00000 0.08673 0.08121 0.18981 D79 -1.77451 -0.03520 0.00000 -0.00487 -0.00669 -1.78120 D80 1.36260 -0.02763 0.00000 -0.02168 -0.02154 1.34106 D81 0.07407 0.01225 0.00000 0.06473 0.06413 0.13821 D82 -3.07200 0.01982 0.00000 0.04791 0.04928 -3.02271 D83 3.03815 -0.01305 0.00000 -0.09681 -0.10226 2.93589 D84 -0.10792 -0.00548 0.00000 -0.11362 -0.11711 -0.22503 D85 0.71988 -0.01316 0.00000 -0.01123 -0.01287 0.70701 D86 -0.45415 -0.00180 0.00000 -0.02369 -0.02429 -0.47844 D87 -1.05694 -0.03460 0.00000 -0.10246 -0.10144 -1.15838 D88 -2.23098 -0.02324 0.00000 -0.11492 -0.11286 -2.34383 D89 2.29018 -0.00396 0.00000 0.07762 0.07876 2.36894 D90 1.11615 0.00740 0.00000 0.06517 0.06734 1.18350 D91 -0.04625 -0.00977 0.00000 -0.04718 -0.04815 -0.09440 D92 3.09895 -0.01586 0.00000 -0.03363 -0.03606 3.06289 Item Value Threshold Converged? Maximum Force 0.123486 0.000450 NO RMS Force 0.020547 0.000300 NO Maximum Displacement 0.154689 0.001800 NO RMS Displacement 0.038745 0.001200 NO Predicted change in Energy=-3.876036D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392106 -1.268848 2.137628 2 6 0 0.912458 -0.638287 2.426719 3 6 0 0.999068 0.817991 2.139731 4 6 0 -0.347446 1.560482 2.166963 5 6 0 -1.525518 0.846708 2.338502 6 6 0 -1.556081 -0.558924 2.186951 7 1 0 1.833733 1.309941 2.732341 8 1 0 1.394365 -1.002563 3.375750 9 1 0 0.304331 -0.688075 3.464348 10 1 0 -0.390901 -2.359638 1.986849 11 1 0 -0.315380 2.669685 2.240610 12 1 0 -2.476162 1.387636 2.466846 13 1 0 -2.533323 -1.052135 2.071286 14 1 0 0.753853 1.402903 3.166532 15 6 0 -1.560979 -0.260382 -0.292621 16 6 0 -0.198305 0.196177 0.033637 17 6 0 -0.265777 1.540610 0.426013 18 6 0 -1.687872 1.970105 0.166629 19 8 0 -2.442949 0.847499 -0.186869 20 1 0 0.668418 -0.456755 -0.027271 21 1 0 0.654752 2.128862 0.556379 22 8 0 -2.270031 3.041324 0.221169 23 8 0 -2.077488 -1.316952 -0.620661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477521 0.000000 3 C 2.508040 1.486811 0.000000 4 C 2.829834 2.547433 1.537899 0.000000 5 C 2.408434 2.855997 2.532562 1.388075 0.000000 6 C 1.364282 2.481426 2.902914 2.439893 1.414108 7 H 3.458062 2.176635 1.135723 2.267148 3.413833 8 H 2.189825 1.124985 2.235714 3.326299 3.608518 9 H 1.607018 1.203732 2.122617 2.676569 2.640347 10 H 1.101162 2.203470 3.471701 3.924495 3.419308 11 H 3.940626 3.533398 2.273042 1.112108 2.190265 12 H 3.392431 3.948255 3.536767 2.156673 1.101272 13 H 2.153179 3.488698 3.997480 3.407782 2.166259 14 H 3.083848 2.176909 1.206886 1.495603 2.488075 15 C 2.879127 3.695337 3.692298 3.292076 2.854770 16 C 2.571116 2.767123 2.501197 2.536662 2.738081 17 C 3.292209 3.184125 2.249186 1.742978 2.392919 18 C 4.006827 4.321276 3.527059 2.442513 2.450594 19 O 3.753421 4.505237 4.154686 3.231100 2.686853 20 H 2.543814 2.472767 2.535785 3.148950 3.479835 21 H 3.891105 3.349881 2.084212 1.980262 3.094100 22 O 5.077105 5.341556 4.394439 3.110521 3.139066 23 O 3.232798 4.322833 4.652197 4.363887 3.707120 6 7 8 9 10 6 C 0.000000 7 H 3.909085 0.000000 8 H 3.211727 2.440224 0.000000 9 H 2.260433 2.620491 1.137948 0.000000 10 H 2.154125 4.355521 2.637778 2.336765 0.000000 11 H 3.459210 2.590248 4.206801 3.627137 5.036287 12 H 2.171172 4.318763 4.638980 3.610363 4.315179 13 H 1.100744 5.008749 4.138939 3.182050 2.511307 14 H 3.184986 1.167606 2.498058 2.159387 4.105950 15 C 2.497483 4.810444 4.768840 4.216291 3.312392 16 C 2.655277 3.557056 3.891439 3.578313 3.222471 17 C 3.028832 3.127346 4.233762 3.810975 4.202832 18 C 3.239607 4.406857 5.351205 4.680784 4.872577 19 O 2.898203 5.198619 5.553374 4.820468 4.384253 20 H 3.140320 3.477733 3.522138 3.518163 2.966446 21 H 3.843272 2.606806 4.278049 4.063768 4.825585 22 O 4.163628 5.113173 6.303348 5.572608 5.984909 23 O 2.954514 5.782804 5.303197 4.770308 3.275802 11 12 13 14 15 11 H 0.000000 12 H 2.522659 0.000000 13 H 4.335883 2.472290 0.000000 14 H 1.898770 3.304964 4.246446 0.000000 15 C 4.068669 3.341883 2.675889 4.482265 0.000000 16 C 3.317029 3.539593 3.341049 3.489674 1.473693 17 C 2.137763 3.012341 3.817200 2.927294 2.331857 18 C 2.583514 2.500334 3.671027 3.909368 2.280808 19 O 3.706692 2.708331 2.952294 4.666188 1.420019 20 H 3.985696 4.417101 3.874218 3.696756 2.253704 21 H 2.017493 3.741914 4.751579 2.711040 3.367307 22 O 2.834946 2.796468 4.499851 4.528074 3.415845 23 O 5.213939 4.123886 2.743081 5.454991 1.220954 16 17 18 19 20 16 C 0.000000 17 C 1.402145 0.000000 18 C 2.320197 1.508012 0.000000 19 O 2.347609 2.365609 1.398337 0.000000 20 H 1.086848 2.251145 3.388118 3.377447 0.000000 21 H 2.176290 1.100186 2.380125 3.433665 2.650708 22 O 3.524497 2.512198 1.220408 2.238139 4.575233 23 O 2.499798 3.541678 3.402406 2.237539 2.938034 21 22 23 21 H 0.000000 22 O 3.082094 0.000000 23 O 4.552383 4.443007 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 -1.815413 1.100144 0.401816 2 6 0 -2.549489 0.071818 -0.364179 3 6 0 -1.786559 -1.167125 -0.670065 4 6 0 -0.632935 -1.468820 0.301153 5 6 0 -0.311139 -0.555015 1.295215 6 6 0 -0.805181 0.769434 1.256992 7 1 0 -2.480077 -2.041119 -0.882274 8 1 0 -3.622152 -0.052306 -0.048616 9 1 0 -2.855624 -0.060856 0.792389 10 1 0 -2.193155 2.132079 0.331258 11 1 0 -0.218523 -2.500806 0.293926 12 1 0 0.440377 -0.819579 2.055498 13 1 0 -0.329277 1.524766 1.900906 14 1 0 -2.038601 -1.968739 0.196227 15 6 0 0.923224 1.331726 -0.455862 16 6 0 0.053001 0.431370 -1.232934 17 6 0 0.427255 -0.891216 -0.955963 18 6 0 1.676929 -0.794193 -0.117510 19 8 0 1.892375 0.545243 0.221371 20 1 0 -0.737699 0.797603 -1.882477 21 1 0 0.018930 -1.721188 -1.551634 22 8 0 2.474179 -1.614201 0.308369 23 8 0 1.000652 2.536634 -0.274387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3195128 0.9652598 0.7151428 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 480.5537806161 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999677 -0.008157 0.004169 0.023723 Ang= -2.91 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) = 0.303967986857 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0064 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 0.010351638 -0.023839386 -0.050347802 2 6 -0.055164054 0.026207691 0.038877661 3 6 0.002199531 -0.009379131 0.109936537 4 6 -0.001195293 -0.004351295 -0.036975567 5 6 -0.017597478 -0.006073701 0.034660215 6 6 -0.009983065 0.006316188 0.005720523 7 1 0.036996864 0.006722777 -0.047662610 8 1 0.058703999 -0.025976694 -0.025510351 9 1 -0.010417329 0.021443091 0.043758244 10 1 -0.001295781 -0.001424853 -0.001817905 11 1 -0.004232248 0.003528543 0.015623024 12 1 -0.001105183 0.000478756 0.002509901 13 1 -0.000715715 -0.001356614 0.000557173 14 1 0.011594798 -0.009014181 0.060790503 15 6 0.007349307 0.004162845 -0.010616819 16 6 -0.008556367 -0.015144316 -0.020801534 17 6 -0.011266391 -0.004155492 -0.047823767 18 6 0.000420281 0.009320635 -0.024526707 19 8 -0.002797616 0.001473579 -0.004756755 20 1 0.001616095 0.001356726 -0.004802605 21 1 0.001066844 0.019882782 -0.034078164 22 8 -0.002131890 0.003208697 0.000850337 23 8 -0.003840946 -0.003386647 -0.003563532 ------------------------------------------------------------------- Cartesian Forces: Max 0.109936537 RMS 0.025422109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083344439 RMS 0.015073387 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01651 -0.00695 -0.00322 -0.00050 0.00282 Eigenvalues --- 0.00913 0.01184 0.01530 0.01610 0.01924 Eigenvalues --- 0.02071 0.02185 0.02720 0.02834 0.03118 Eigenvalues --- 0.03207 0.03372 0.03591 0.04562 0.04828 Eigenvalues --- 0.05070 0.05348 0.07203 0.07785 0.08501 Eigenvalues --- 0.09500 0.10516 0.11048 0.11369 0.11459 Eigenvalues --- 0.11945 0.13269 0.13715 0.15404 0.17175 Eigenvalues --- 0.18867 0.19702 0.22845 0.24905 0.25746 Eigenvalues --- 0.29561 0.30146 0.31014 0.32488 0.33893 Eigenvalues --- 0.34806 0.35949 0.36018 0.36430 0.36963 Eigenvalues --- 0.37651 0.39643 0.41526 0.42410 0.46232 Eigenvalues --- 0.50406 0.54122 0.71313 0.76614 0.82624 Eigenvalues --- 1.18344 1.20151 1.59481 Eigenvectors required to have negative eigenvalues: R13 D5 D2 D84 A8 1 -0.37192 -0.20958 -0.20251 -0.19059 0.18617 D83 D43 D89 D23 D29 1 -0.17677 -0.17198 0.16883 0.16295 0.15917 RFO step: Lambda0=2.176328614D-02 Lambda=-1.15117865D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.03933390 RMS(Int)= 0.00191954 Iteration 2 RMS(Cart)= 0.00173544 RMS(Int)= 0.00114322 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00114321 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79211 0.02242 0.00000 -0.00143 -0.00206 2.79005 R2 2.57812 0.01810 0.00000 0.01940 0.01867 2.59679 R3 2.08089 0.00166 0.00000 0.00027 0.00027 2.08117 R4 2.80967 -0.00255 0.00000 -0.01278 -0.01204 2.79762 R5 2.12591 0.01204 0.00000 -0.01181 -0.01181 2.11410 R6 2.27472 0.04210 0.00000 0.02050 0.02050 2.29522 R7 2.90621 0.02741 0.00000 0.03199 0.03484 2.94105 R8 2.14620 0.00523 0.00000 0.00498 0.00498 2.15118 R9 2.28068 0.04500 0.00000 0.03190 0.03190 2.31259 R10 3.93859 0.04884 0.00000 0.03668 0.03671 3.97530 R11 2.62308 0.02132 0.00000 0.04169 0.04170 2.66479 R12 2.10158 0.00544 0.00000 0.00410 0.00439 2.10597 R13 3.29375 0.08334 0.00000 -0.16992 -0.17087 3.12288 R14 2.67228 0.00336 0.00000 -0.02859 -0.02897 2.64331 R15 2.08110 0.00148 0.00000 -0.00145 -0.00145 2.07966 R16 2.08010 0.00118 0.00000 0.00123 0.00123 2.08134 R17 3.81251 0.01135 0.00000 0.01520 0.01453 3.82704 R18 2.78488 0.00111 0.00000 -0.01575 -0.01605 2.76883 R19 2.68345 0.00280 0.00000 0.00338 0.00258 2.68602 R20 2.30727 0.00551 0.00000 0.00287 0.00287 2.31013 R21 2.64967 0.02148 0.00000 0.04389 0.04458 2.69425 R22 2.05384 0.00074 0.00000 -0.00248 -0.00248 2.05137 R23 2.84973 0.01064 0.00000 0.01897 0.01953 2.86926 R24 2.07905 0.00541 0.00000 0.00851 0.00803 2.08708 R25 2.64247 0.00181 0.00000 -0.00897 -0.00915 2.63332 R26 2.30624 0.00387 0.00000 0.00061 0.00061 2.30685 A1 2.12252 0.00146 0.00000 -0.00760 -0.00910 2.11342 A2 2.03597 0.00021 0.00000 0.00710 0.00747 2.04343 A3 2.11923 -0.00200 0.00000 -0.00352 -0.00318 2.11604 A4 2.01714 -0.00199 0.00000 0.00102 -0.00082 2.01633 A5 1.98787 0.01323 0.00000 0.04884 0.04426 2.03213 A6 1.27128 0.02377 0.00000 0.06685 0.06674 1.33802 A7 2.04321 0.00864 0.00000 0.04609 0.04240 2.08561 A8 1.80938 -0.01293 0.00000 -0.01052 -0.01055 1.79883 A9 1.01906 0.01471 0.00000 0.07098 0.07100 1.09006 A10 2.00255 -0.00171 0.00000 -0.00917 -0.01041 1.99214 A11 1.94589 0.00527 0.00000 0.00684 0.00623 1.95212 A12 1.87406 -0.01924 0.00000 -0.02076 -0.02156 1.85250 A13 2.42348 -0.00133 0.00000 -0.02035 -0.02087 2.40261 A14 2.00986 0.01546 0.00000 0.03964 0.03978 2.04964 A15 1.12968 0.02919 0.00000 0.07547 0.07581 1.20549 A16 1.12093 -0.00563 0.00000 -0.04628 -0.04602 1.07491 A17 1.04195 0.00552 0.00000 -0.01262 -0.01249 1.02946 A18 1.81870 -0.00891 0.00000 0.02102 0.02189 1.84059 A19 1.88383 0.02399 0.00000 0.03267 0.03390 1.91773 A20 2.09095 0.00501 0.00000 -0.00784 -0.01296 2.07799 A21 2.04594 -0.01140 0.00000 0.00704 0.00265 2.04859 A22 1.50654 0.01337 0.00000 0.05862 0.05866 1.56520 A23 2.12841 0.00363 0.00000 -0.03087 -0.03547 2.09294 A24 1.72879 0.01190 0.00000 0.05018 0.05097 1.77976 A25 1.64704 -0.01243 0.00000 0.04982 0.04994 1.69698 A26 2.11325 -0.00901 0.00000 -0.01320 -0.01463 2.09861 A27 2.08800 0.00439 0.00000 -0.01390 -0.01411 2.07389 A28 2.07382 0.00439 0.00000 0.01872 0.01802 2.09183 A29 2.09749 0.00236 0.00000 -0.00327 -0.00437 2.09313 A30 2.11823 -0.00188 0.00000 -0.00982 -0.00946 2.10877 A31 2.06671 -0.00056 0.00000 0.01209 0.01247 2.07918 A32 1.25688 0.00845 0.00000 -0.05152 -0.05114 1.20574 A33 1.89243 0.00088 0.00000 0.00425 0.00378 1.89620 A34 2.37279 0.00194 0.00000 0.00494 0.00515 2.37794 A35 2.01796 -0.00284 0.00000 -0.00914 -0.00892 2.00903 A36 1.89074 0.00181 0.00000 0.00264 0.00350 1.89424 A37 2.13988 -0.00025 0.00000 0.01238 0.01155 2.15144 A38 2.25246 -0.00146 0.00000 -0.01448 -0.01525 2.23722 A39 1.86785 0.02164 0.00000 0.03476 0.03459 1.90244 A40 1.69549 0.02281 0.00000 0.05722 0.05872 1.75421 A41 1.48545 -0.02405 0.00000 0.02543 0.02536 1.51081 A42 1.84453 -0.00900 0.00000 -0.02320 -0.02542 1.81911 A43 2.10084 0.00399 0.00000 0.00525 0.00269 2.10353 A44 2.28780 -0.00010 0.00000 -0.02223 -0.02569 2.26211 A45 1.90080 0.00346 0.00000 0.00628 0.00695 1.90775 A46 2.33526 -0.00165 0.00000 -0.00979 -0.01027 2.32499 A47 2.04698 -0.00173 0.00000 0.00310 0.00259 2.04957 A48 1.88577 0.00175 0.00000 0.00168 0.00112 1.88689 A49 1.17433 -0.00604 0.00000 0.00366 0.00290 1.17723 A50 1.46254 0.03320 0.00000 -0.00395 -0.00405 1.45849 A51 1.41002 0.02140 0.00000 -0.03819 -0.03831 1.37171 D1 -0.48593 -0.01007 0.00000 -0.09618 -0.09694 -0.58287 D2 1.95403 0.01862 0.00000 0.04401 0.04372 1.99775 D3 1.21163 -0.01374 0.00000 -0.07876 -0.07895 1.13268 D4 2.76641 -0.00666 0.00000 -0.05545 -0.05584 2.71056 D5 -1.07682 0.02204 0.00000 0.08474 0.08481 -0.99201 D6 -1.81922 -0.01032 0.00000 -0.03803 -0.03785 -1.85707 D7 0.15172 0.00826 0.00000 0.08192 0.08206 0.23377 D8 -3.03238 0.00612 0.00000 0.05420 0.05417 -2.97821 D9 -3.10589 0.00483 0.00000 0.03990 0.03990 -3.06599 D10 -0.00680 0.00270 0.00000 0.01219 0.01201 0.00521 D11 0.43141 -0.00310 0.00000 -0.01207 -0.01184 0.41957 D12 2.75602 0.02322 0.00000 0.04410 0.04346 2.79949 D13 1.64636 0.02189 0.00000 0.06265 0.06247 1.70883 D14 -0.93767 0.00771 0.00000 0.07378 0.07264 -0.86503 D15 -1.98574 -0.03443 0.00000 -0.15718 -0.15711 -2.14284 D16 0.33888 -0.00811 0.00000 -0.10101 -0.10180 0.23708 D17 -0.77079 -0.00944 0.00000 -0.08246 -0.08279 -0.85358 D18 2.92837 -0.02362 0.00000 -0.07133 -0.07262 2.85574 D19 -0.91732 -0.02375 0.00000 -0.08234 -0.08172 -0.99904 D20 1.40729 0.00257 0.00000 -0.02617 -0.02641 1.38088 D21 0.29763 0.00124 0.00000 -0.00763 -0.00740 0.29022 D22 -2.28640 -0.01294 0.00000 0.00350 0.00276 -2.28364 D23 -0.08987 0.01368 0.00000 0.12564 0.12449 0.03463 D24 2.85362 -0.00103 0.00000 -0.05122 -0.05308 2.80054 D25 -1.80602 -0.00775 0.00000 0.03457 0.03344 -1.77258 D26 -2.38418 -0.00842 0.00000 0.08397 0.08353 -2.30065 D27 0.55931 -0.02313 0.00000 -0.09288 -0.09405 0.46526 D28 2.18286 -0.02985 0.00000 -0.00710 -0.00753 2.17532 D29 -1.80727 0.02402 0.00000 0.11638 0.11574 -1.69153 D30 1.13622 0.00931 0.00000 -0.06047 -0.06184 1.07438 D31 2.75977 0.00260 0.00000 0.02531 0.02468 2.78445 D32 2.25389 0.01160 0.00000 0.09685 0.09721 2.35110 D33 -1.08581 -0.00311 0.00000 -0.08001 -0.08037 -1.16617 D34 0.53774 -0.00983 0.00000 0.00578 0.00615 0.54389 D35 2.21441 -0.00320 0.00000 -0.03941 -0.03881 2.17559 D36 0.77304 -0.01322 0.00000 0.00063 0.00124 0.77428 D37 0.48942 0.00514 0.00000 0.01863 0.01853 0.50795 D38 -0.95195 -0.00488 0.00000 0.05867 0.05859 -0.89336 D39 -1.45472 -0.01535 0.00000 -0.01288 -0.01301 -1.46773 D40 -2.89608 -0.02536 0.00000 0.02717 0.02704 -2.86904 D41 -0.36768 -0.00881 0.00000 -0.01754 -0.01685 -0.38453 D42 -1.80904 -0.01882 0.00000 0.02250 0.02320 -1.78585 D43 -0.25334 -0.01506 0.00000 -0.14448 -0.14393 -0.39726 D44 3.02649 -0.01343 0.00000 -0.07506 -0.07448 2.95201 D45 3.09600 0.00210 0.00000 0.03641 0.03370 3.12970 D46 0.09264 0.00373 0.00000 0.10582 0.10315 0.19579 D47 1.33378 0.00821 0.00000 -0.04866 -0.04873 1.28505 D48 -1.66958 0.00984 0.00000 0.02076 0.02072 -1.64886 D49 1.04572 0.00967 0.00000 0.07226 0.07196 1.11769 D50 -2.29852 -0.00526 0.00000 -0.10573 -0.10442 -2.40293 D51 -0.49194 0.00165 0.00000 -0.01968 -0.02054 -0.51247 D52 1.03005 0.01198 0.00000 0.03356 0.03249 1.06254 D53 2.93005 0.01581 0.00000 0.03788 0.03773 2.96778 D54 -1.06952 0.01340 0.00000 0.01753 0.01740 -1.05212 D55 -1.05752 0.00475 0.00000 0.03207 0.03102 -1.02649 D56 0.84249 0.00858 0.00000 0.03639 0.03626 0.87875 D57 3.12610 0.00617 0.00000 0.01605 0.01593 -3.14115 D58 3.07303 0.00167 0.00000 0.04207 0.04147 3.11449 D59 -1.31016 0.00550 0.00000 0.04639 0.04671 -1.26345 D60 0.97346 0.00308 0.00000 0.02604 0.02637 0.99983 D61 0.23230 0.00252 0.00000 0.03846 0.03851 0.27080 D62 -2.86803 0.00463 0.00000 0.06588 0.06644 -2.80159 D63 -3.04643 0.00091 0.00000 -0.03291 -0.03418 -3.08060 D64 0.13643 0.00302 0.00000 -0.00549 -0.00625 0.13019 D65 -0.66302 -0.00861 0.00000 -0.02999 -0.03094 -0.69395 D66 0.85699 0.01974 0.00000 -0.01913 -0.02017 0.83682 D67 0.07230 0.00315 0.00000 0.02165 0.02215 0.09445 D68 -3.08328 0.00999 0.00000 0.05889 0.06015 -3.02313 D69 -3.07480 -0.00267 0.00000 0.03131 0.03105 -3.04375 D70 0.05280 0.00417 0.00000 0.06856 0.06906 0.12186 D71 0.01715 0.00177 0.00000 0.01516 0.01482 0.03196 D72 -3.12020 0.00625 0.00000 0.00766 0.00798 -3.11222 D73 1.66931 0.02373 0.00000 0.02186 0.02270 1.69202 D74 -0.12437 -0.00582 0.00000 -0.04504 -0.04479 -0.16916 D75 -2.96696 0.00922 0.00000 0.07574 0.07637 -2.89059 D76 -1.45710 0.01629 0.00000 -0.01884 -0.01802 -1.47512 D77 3.03240 -0.01326 0.00000 -0.08574 -0.08551 2.94689 D78 0.18981 0.00177 0.00000 0.03504 0.03565 0.22546 D79 -1.78120 -0.02167 0.00000 0.00449 0.00478 -1.77643 D80 1.34106 -0.01678 0.00000 -0.02309 -0.02336 1.31770 D81 0.13821 0.00711 0.00000 0.05575 0.05534 0.19355 D82 -3.02271 0.01199 0.00000 0.02817 0.02720 -2.99551 D83 2.93589 -0.00949 0.00000 -0.07654 -0.07436 2.86153 D84 -0.22503 -0.00460 0.00000 -0.10412 -0.10250 -0.32753 D85 0.70701 -0.01116 0.00000 -0.00317 -0.00391 0.70310 D86 -0.47844 0.00042 0.00000 -0.00937 -0.00924 -0.48768 D87 -1.15838 -0.02255 0.00000 -0.05895 -0.05968 -1.21806 D88 -2.34383 -0.01098 0.00000 -0.06515 -0.06501 -2.40884 D89 2.36894 -0.00176 0.00000 0.09494 0.09354 2.46248 D90 1.18350 0.00982 0.00000 0.08874 0.08820 1.27170 D91 -0.09440 -0.00611 0.00000 -0.04484 -0.04511 -0.13951 D92 3.06289 -0.01007 0.00000 -0.02227 -0.02183 3.04105 Item Value Threshold Converged? Maximum Force 0.083344 0.000450 NO RMS Force 0.015073 0.000300 NO Maximum Displacement 0.158511 0.001800 NO RMS Displacement 0.039239 0.001200 NO Predicted change in Energy=-4.249062D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367016 -1.256417 2.123138 2 6 0 0.918746 -0.622555 2.476522 3 6 0 1.018582 0.824929 2.182374 4 6 0 -0.353180 1.557096 2.116156 5 6 0 -1.532134 0.827483 2.373526 6 6 0 -1.549350 -0.562185 2.215067 7 1 0 1.850257 1.322244 2.779747 8 1 0 1.453215 -1.042194 3.365238 9 1 0 0.319072 -0.647441 3.532446 10 1 0 -0.354724 -2.340174 1.927697 11 1 0 -0.348694 2.665358 2.233181 12 1 0 -2.477345 1.375626 2.504792 13 1 0 -2.516334 -1.076690 2.099738 14 1 0 0.780389 1.403070 3.234337 15 6 0 -1.595388 -0.252931 -0.329146 16 6 0 -0.238041 0.164599 0.031538 17 6 0 -0.281744 1.521977 0.465519 18 6 0 -1.686993 1.979893 0.117710 19 8 0 -2.456291 0.874598 -0.240526 20 1 0 0.628111 -0.483486 -0.058773 21 1 0 0.647747 2.111034 0.559504 22 8 0 -2.240447 3.067777 0.137289 23 8 0 -2.137776 -1.294244 -0.669613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476430 0.000000 3 C 2.501078 1.480439 0.000000 4 C 2.813556 2.549223 1.556337 0.000000 5 C 2.400591 2.849567 2.557870 1.410144 0.000000 6 C 1.374163 2.482640 2.918807 2.435561 1.398780 7 H 3.463658 2.177591 1.138358 2.313145 3.442436 8 H 2.214033 1.118736 2.252603 3.402878 3.659439 9 H 1.681582 1.214580 2.116573 2.705141 2.635425 10 H 1.101307 2.207521 3.459582 3.901824 3.408681 11 H 3.923362 3.532137 2.293296 1.114433 2.190436 12 H 3.395114 3.940427 3.553692 2.167036 1.100507 13 H 2.156946 3.485395 4.014800 3.408274 2.160900 14 H 3.102285 2.167160 1.223769 1.599698 2.533783 15 C 2.920545 3.785402 3.781846 3.286150 2.911312 16 C 2.531938 2.817040 2.577060 2.509569 2.756629 17 C 3.236425 3.175583 2.263695 1.652555 2.384594 18 C 4.029614 4.373398 3.594012 2.439591 2.537861 19 O 3.806994 4.584179 4.236467 3.231536 2.773005 20 H 2.519610 2.555686 2.624340 3.139621 3.507332 21 H 3.848951 3.349762 2.103638 1.931804 3.112886 22 O 5.113902 5.391759 4.453539 3.124075 3.243668 23 O 3.307036 4.437529 4.752612 4.367543 3.758887 6 7 8 9 10 6 C 0.000000 7 H 3.927756 0.000000 8 H 3.250953 2.467998 0.000000 9 H 2.287741 2.605906 1.212463 0.000000 10 H 2.161239 4.359041 2.649513 2.427873 0.000000 11 H 3.443682 2.634022 4.274854 3.620586 5.014849 12 H 2.168001 4.336656 4.694201 3.601225 4.318069 13 H 1.101396 5.028361 4.166533 3.205688 2.509690 14 H 3.213849 1.165248 2.539517 2.122800 4.124035 15 C 2.563354 4.900904 4.854420 4.328128 3.314991 16 C 2.648688 3.640575 3.928136 3.636777 3.143711 17 C 3.001912 3.152931 4.241866 3.804392 4.130314 18 C 3.298488 4.475609 5.435105 4.752643 4.869700 19 O 2.986106 5.279090 5.653306 4.924892 4.410502 20 H 3.149266 3.579315 3.566063 3.608219 2.891248 21 H 3.835913 2.645315 4.296949 4.068857 4.763418 22 O 4.239269 5.173328 6.399582 5.646333 6.000620 23 O 3.033733 5.886298 5.407289 4.910373 3.319528 11 12 13 14 15 11 H 0.000000 12 H 2.503665 0.000000 13 H 4.326592 2.485849 0.000000 14 H 1.967362 3.338536 4.278424 0.000000 15 C 4.078748 3.385447 2.725105 4.591849 0.000000 16 C 3.333658 3.549374 3.317961 3.581751 1.465201 17 C 2.106284 3.000119 3.796990 2.967932 2.346796 18 C 2.595405 2.586109 3.736167 4.016723 2.278942 19 O 3.710527 2.790743 3.047617 4.778081 1.421383 20 H 4.015273 4.435315 3.859869 3.798271 2.251711 21 H 2.025182 3.753821 4.748191 2.770115 3.377823 22 O 2.851917 2.919686 4.593901 4.635559 3.414786 23 O 5.225464 4.161774 2.803559 5.570639 1.222471 16 17 18 19 20 16 C 0.000000 17 C 1.425737 0.000000 18 C 2.324259 1.518349 0.000000 19 O 2.344941 2.376184 1.393495 0.000000 20 H 1.085536 2.263758 3.385128 3.375049 0.000000 21 H 2.202721 1.104435 2.379788 3.435677 2.667243 22 O 3.528350 2.516694 1.220731 2.235926 4.569303 23 O 2.495762 3.558718 3.397508 2.233706 2.946283 21 22 23 21 H 0.000000 22 O 3.071691 0.000000 23 O 4.567909 4.437212 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 -1.795381 1.151214 0.344225 2 6 0 -2.583297 0.127723 -0.370968 3 6 0 -1.867264 -1.132134 -0.673885 4 6 0 -0.666121 -1.424749 0.271534 5 6 0 -0.390286 -0.529648 1.325676 6 6 0 -0.833803 0.795284 1.259104 7 1 0 -2.587130 -1.987708 -0.887536 8 1 0 -3.679578 0.098766 -0.149839 9 1 0 -2.919010 -0.018863 0.787053 10 1 0 -2.109612 2.199939 0.224594 11 1 0 -0.300387 -2.476098 0.325045 12 1 0 0.337240 -0.825722 2.096494 13 1 0 -0.356558 1.553247 1.900045 14 1 0 -2.184629 -1.923363 0.204094 15 6 0 1.012563 1.308323 -0.443396 16 6 0 0.087658 0.461910 -1.201652 17 6 0 0.373130 -0.902530 -0.902427 18 6 0 1.672213 -0.848700 -0.118292 19 8 0 1.948859 0.473282 0.224725 20 1 0 -0.657687 0.857388 -1.884621 21 1 0 -0.036318 -1.712378 -1.531931 22 8 0 2.445244 -1.706189 0.278345 23 8 0 1.160545 2.507236 -0.255934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3220178 0.9402777 0.6979477 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 478.4378812598 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 -0.000463 0.004306 0.018294 Ang= -2.15 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) = 0.261381677643 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 1.0055 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 0.019092209 -0.017528474 -0.052791275 2 6 -0.061551178 0.019322588 0.051617072 3 6 -0.013165171 0.006011881 0.114825188 4 6 0.014482964 -0.009443938 -0.047409895 5 6 -0.016544858 -0.008345849 0.026488753 6 6 -0.013134942 0.011299780 0.005637281 7 1 0.033564609 0.006929636 -0.048673504 8 1 0.053620449 -0.024062322 -0.031442743 9 1 -0.006226882 0.018833966 0.028242177 10 1 -0.001171317 -0.000822367 -0.001610157 11 1 -0.001343138 0.001806415 0.017518130 12 1 -0.000782685 0.000457939 0.002522861 13 1 -0.000610941 -0.001400165 0.001467782 14 1 0.007316161 -0.012223288 0.043567904 15 6 0.006093579 0.003833106 -0.009793827 16 6 -0.004288559 -0.021258436 -0.005865550 17 6 -0.018448045 -0.001914496 -0.026481357 18 6 0.004635789 0.009013555 -0.016627190 19 8 -0.002045600 0.000535105 -0.004645011 20 1 0.001955612 0.001916345 -0.005066214 21 1 0.002873456 0.017367179 -0.039682939 22 8 -0.001799914 0.002328463 0.000473638 23 8 -0.002521598 -0.002656625 -0.002271122 ------------------------------------------------------------------- Cartesian Forces: Max 0.114825188 RMS 0.025038537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053236362 RMS 0.011387941 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02214 -0.00412 -0.00240 0.00033 0.00284 Eigenvalues --- 0.00884 0.01162 0.01530 0.01609 0.02012 Eigenvalues --- 0.02082 0.02175 0.02658 0.02823 0.03092 Eigenvalues --- 0.03166 0.03355 0.03517 0.04507 0.04797 Eigenvalues --- 0.04991 0.05291 0.07091 0.07799 0.08368 Eigenvalues --- 0.09534 0.10413 0.10988 0.11270 0.11372 Eigenvalues --- 0.11920 0.13263 0.13593 0.15195 0.17133 Eigenvalues --- 0.18654 0.19526 0.22775 0.24882 0.25682 Eigenvalues --- 0.29421 0.30067 0.30963 0.32389 0.33843 Eigenvalues --- 0.34779 0.35905 0.35969 0.36390 0.36942 Eigenvalues --- 0.37627 0.39574 0.41456 0.42115 0.46179 Eigenvalues --- 0.50297 0.54063 0.70906 0.76505 0.82525 Eigenvalues --- 1.18328 1.20142 1.58625 Eigenvectors required to have negative eigenvalues: R13 D83 D84 D2 A8 1 -0.37116 -0.20596 -0.20251 -0.19185 0.18811 D43 D5 D23 D89 D75 1 -0.17437 -0.17136 0.17081 0.17009 0.15558 RFO step: Lambda0=3.245834475D-03 Lambda=-1.03964570D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.04962884 RMS(Int)= 0.00194411 Iteration 2 RMS(Cart)= 0.00211147 RMS(Int)= 0.00093741 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00093741 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79005 0.01409 0.00000 0.00011 0.00004 2.79009 R2 2.59679 0.01727 0.00000 0.01350 0.01285 2.60964 R3 2.08117 0.00108 0.00000 0.00024 0.00024 2.08141 R4 2.79762 -0.00121 0.00000 0.00432 0.00494 2.80256 R5 2.11410 0.00966 0.00000 -0.00465 -0.00465 2.10946 R6 2.29522 0.02724 0.00000 0.00974 0.00974 2.30497 R7 2.94105 0.01511 0.00000 -0.01508 -0.01181 2.92924 R8 2.15118 0.00201 0.00000 -0.00972 -0.00972 2.14147 R9 2.31259 0.03025 0.00000 0.01481 0.01481 2.32740 R10 3.97530 0.03669 0.00000 0.18628 0.18447 4.15977 R11 2.66479 0.02057 0.00000 0.02064 0.02062 2.68540 R12 2.10597 0.00440 0.00000 -0.00244 -0.00335 2.10262 R13 3.12288 0.05324 0.00000 -0.01365 -0.01511 3.10777 R14 2.64331 -0.00314 0.00000 -0.02279 -0.02342 2.61989 R15 2.07966 0.00120 0.00000 -0.00055 -0.00055 2.07911 R16 2.08134 0.00104 0.00000 0.00150 0.00150 2.08284 R17 3.82704 0.01078 0.00000 -0.09536 -0.09389 3.73315 R18 2.76883 0.00015 0.00000 -0.00501 -0.00512 2.76371 R19 2.68602 0.00338 0.00000 -0.00031 -0.00065 2.68537 R20 2.31013 0.00401 0.00000 0.00217 0.00217 2.31230 R21 2.69425 0.02145 0.00000 0.01949 0.01979 2.71404 R22 2.05137 0.00084 0.00000 0.00150 0.00150 2.05287 R23 2.86926 0.00517 0.00000 -0.00350 -0.00326 2.86600 R24 2.08708 0.00451 0.00000 -0.01692 -0.01657 2.07051 R25 2.63332 0.00319 0.00000 0.00105 0.00095 2.63427 R26 2.30685 0.00290 0.00000 0.00084 0.00084 2.30769 A1 2.11342 0.00025 0.00000 -0.00415 -0.00421 2.10920 A2 2.04343 0.00040 0.00000 0.00618 0.00616 2.04960 A3 2.11604 -0.00125 0.00000 -0.00410 -0.00413 2.11191 A4 2.01633 -0.00172 0.00000 -0.00681 -0.00661 2.00971 A5 2.03213 0.01013 0.00000 0.03805 0.03664 2.06877 A6 1.33802 0.02016 0.00000 0.03530 0.03527 1.37329 A7 2.08561 0.00697 0.00000 0.01337 0.01150 2.09711 A8 1.79883 -0.00919 0.00000 0.00744 0.00782 1.80665 A9 1.09006 0.01458 0.00000 0.03908 0.03861 1.12867 A10 1.99214 -0.00235 0.00000 -0.00529 -0.00764 1.98450 A11 1.95212 0.00891 0.00000 0.03842 0.03787 1.98999 A12 1.85250 -0.01316 0.00000 -0.05163 -0.05250 1.80000 A13 2.40261 -0.00663 0.00000 -0.04117 -0.04113 2.36148 A14 2.04964 0.01221 0.00000 0.03353 0.03219 2.08183 A15 1.20549 0.02406 0.00000 0.07374 0.07600 1.28149 A16 1.07491 -0.00370 0.00000 -0.05931 -0.05996 1.01495 A17 1.02946 0.00672 0.00000 0.03358 0.03571 1.06517 A18 1.84059 -0.00796 0.00000 0.00439 0.00494 1.84553 A19 1.91773 0.02226 0.00000 0.06775 0.06693 1.98466 A20 2.07799 0.00376 0.00000 0.00539 0.00440 2.08239 A21 2.04859 -0.00902 0.00000 -0.03480 -0.03494 2.01365 A22 1.56520 0.01055 0.00000 0.05773 0.05817 1.62337 A23 2.09294 0.00139 0.00000 0.00558 0.00458 2.09752 A24 1.77976 0.00546 0.00000 -0.01514 -0.01486 1.76490 A25 1.69698 -0.00620 0.00000 0.01970 0.01969 1.71667 A26 2.09861 -0.00758 0.00000 -0.01479 -0.01484 2.08377 A27 2.07389 0.00382 0.00000 0.00097 0.00091 2.07480 A28 2.09183 0.00302 0.00000 0.00979 0.00967 2.10150 A29 2.09313 0.00055 0.00000 -0.00309 -0.00383 2.08930 A30 2.10877 -0.00087 0.00000 -0.00330 -0.00311 2.10566 A31 2.07918 0.00014 0.00000 0.00467 0.00486 2.08404 A32 1.20574 0.00477 0.00000 0.01981 0.01849 1.22423 A33 1.89620 0.00058 0.00000 0.00175 0.00168 1.89789 A34 2.37794 0.00097 0.00000 -0.00097 -0.00094 2.37700 A35 2.00903 -0.00153 0.00000 -0.00077 -0.00074 2.00830 A36 1.89424 -0.00019 0.00000 -0.00143 -0.00105 1.89319 A37 2.15144 0.00077 0.00000 0.00069 0.00014 2.15158 A38 2.23722 -0.00075 0.00000 -0.00013 -0.00064 2.23657 A39 1.90244 0.01161 0.00000 0.00614 0.00644 1.90888 A40 1.75421 0.01669 0.00000 0.05171 0.05228 1.80650 A41 1.51081 -0.01474 0.00000 -0.01120 -0.01158 1.49923 A42 1.81911 -0.00510 0.00000 -0.00428 -0.00498 1.81413 A43 2.10353 0.00255 0.00000 0.01528 0.01518 2.11871 A44 2.26211 -0.00253 0.00000 -0.03357 -0.03391 2.22819 A45 1.90775 0.00152 0.00000 0.00214 0.00255 1.91030 A46 2.32499 -0.00044 0.00000 -0.00010 -0.00031 2.32468 A47 2.04957 -0.00094 0.00000 -0.00180 -0.00202 2.04755 A48 1.88689 0.00244 0.00000 0.00070 0.00060 1.88749 A49 1.17723 -0.00656 0.00000 -0.03604 -0.03689 1.14034 A50 1.45849 0.01962 0.00000 -0.02735 -0.02720 1.43130 A51 1.37171 0.01381 0.00000 0.05419 0.05338 1.42509 D1 -0.58287 -0.01182 0.00000 -0.04604 -0.04646 -0.62932 D2 1.99775 0.01649 0.00000 0.03375 0.03431 2.03206 D3 1.13268 -0.01280 0.00000 -0.02072 -0.02107 1.11161 D4 2.71056 -0.00735 0.00000 -0.03051 -0.03089 2.67968 D5 -0.99201 0.02096 0.00000 0.04928 0.04987 -0.94213 D6 -1.85707 -0.00832 0.00000 -0.00520 -0.00550 -1.86258 D7 0.23377 0.00977 0.00000 0.05608 0.05596 0.28973 D8 -2.97821 0.00672 0.00000 0.02757 0.02752 -2.95069 D9 -3.06599 0.00526 0.00000 0.04080 0.04072 -3.02527 D10 0.00521 0.00221 0.00000 0.01229 0.01229 0.01750 D11 0.41957 -0.00174 0.00000 -0.02278 -0.02267 0.39690 D12 2.79949 0.02387 0.00000 0.06368 0.06354 2.86302 D13 1.70883 0.01951 0.00000 0.03833 0.03960 1.74844 D14 -0.86503 0.00713 0.00000 0.07699 0.07620 -0.78884 D15 -2.14284 -0.03192 0.00000 -0.11325 -0.11326 -2.25610 D16 0.23708 -0.00631 0.00000 -0.02679 -0.02705 0.21003 D17 -0.85358 -0.01068 0.00000 -0.05214 -0.05098 -0.90456 D18 2.85574 -0.02305 0.00000 -0.01349 -0.01439 2.84135 D19 -0.99904 -0.01992 0.00000 -0.06454 -0.06452 -1.06355 D20 1.38088 0.00569 0.00000 0.02192 0.02169 1.40257 D21 0.29022 0.00132 0.00000 -0.00343 -0.00224 0.28798 D22 -2.28364 -0.01106 0.00000 0.03522 0.03435 -2.24929 D23 0.03463 0.01358 0.00000 0.07844 0.07848 0.11310 D24 2.80054 0.00288 0.00000 0.01222 0.01324 2.81378 D25 -1.77258 0.00080 0.00000 0.06226 0.06111 -1.71147 D26 -2.30065 -0.01153 0.00000 -0.01401 -0.01394 -2.31460 D27 0.46526 -0.02223 0.00000 -0.08023 -0.07918 0.38608 D28 2.17532 -0.02431 0.00000 -0.03019 -0.03131 2.14402 D29 -1.69153 0.01838 0.00000 0.10663 0.10527 -1.58626 D30 1.07438 0.00767 0.00000 0.04041 0.04003 1.11442 D31 2.78445 0.00559 0.00000 0.09045 0.08791 2.87236 D32 2.35110 0.00636 0.00000 0.02657 0.02884 2.37994 D33 -1.16617 -0.00434 0.00000 -0.03965 -0.03640 -1.20257 D34 0.54389 -0.00643 0.00000 0.01039 0.01148 0.55537 D35 2.17559 0.00011 0.00000 -0.01144 -0.01001 2.16559 D36 0.77428 -0.00725 0.00000 -0.08272 -0.08248 0.69180 D37 0.50795 0.00475 0.00000 0.04104 0.04176 0.54971 D38 -0.89336 -0.00262 0.00000 -0.03024 -0.03071 -0.92407 D39 -1.46773 -0.01265 0.00000 0.00900 0.00978 -1.45795 D40 -2.86904 -0.02001 0.00000 -0.06228 -0.06269 -2.93174 D41 -0.38453 -0.00485 0.00000 0.05431 0.05750 -0.32704 D42 -1.78585 -0.01222 0.00000 -0.01696 -0.01497 -1.80082 D43 -0.39726 -0.01509 0.00000 -0.07339 -0.07367 -0.47094 D44 2.95201 -0.01143 0.00000 -0.05271 -0.05305 2.89896 D45 3.12970 -0.00187 0.00000 0.00333 0.00331 3.13302 D46 0.19579 0.00179 0.00000 0.02401 0.02394 0.21973 D47 1.28505 0.00154 0.00000 -0.01280 -0.01255 1.27250 D48 -1.64886 0.00520 0.00000 0.00788 0.00808 -1.64078 D49 1.11769 0.00913 0.00000 0.10084 0.10174 1.21942 D50 -2.40293 -0.00116 0.00000 0.03388 0.03574 -2.36719 D51 -0.51247 0.00182 0.00000 0.03032 0.03228 -0.48019 D52 1.06254 0.00713 0.00000 -0.05831 -0.05974 1.00280 D53 2.96778 0.01232 0.00000 -0.03891 -0.03972 2.92806 D54 -1.05212 0.00820 0.00000 -0.07136 -0.07257 -1.12469 D55 -1.02649 0.00010 0.00000 -0.07603 -0.07666 -1.10315 D56 0.87875 0.00529 0.00000 -0.05663 -0.05664 0.82212 D57 -3.14115 0.00116 0.00000 -0.08908 -0.08949 3.05255 D58 3.11449 -0.00088 0.00000 -0.08418 -0.08368 3.03081 D59 -1.26345 0.00432 0.00000 -0.06478 -0.06366 -1.32711 D60 0.99983 0.00019 0.00000 -0.09723 -0.09651 0.90333 D61 0.27080 0.00177 0.00000 0.00248 0.00243 0.27323 D62 -2.80159 0.00481 0.00000 0.03081 0.03083 -2.77076 D63 -3.08060 -0.00186 0.00000 -0.01950 -0.01962 -3.10023 D64 0.13019 0.00119 0.00000 0.00883 0.00878 0.13896 D65 -0.69395 -0.00645 0.00000 -0.02504 -0.02333 -0.71729 D66 0.83682 0.01069 0.00000 -0.07049 -0.07068 0.76613 D67 0.09445 0.00109 0.00000 -0.00468 -0.00445 0.09000 D68 -3.02313 0.00798 0.00000 0.03156 0.03189 -2.99123 D69 -3.04375 -0.00278 0.00000 -0.00768 -0.00770 -3.05145 D70 0.12186 0.00411 0.00000 0.02856 0.02864 0.15050 D71 0.03196 0.00114 0.00000 0.00848 0.00836 0.04033 D72 -3.11222 0.00410 0.00000 0.01077 0.01084 -3.10138 D73 1.69202 0.01821 0.00000 0.05742 0.05799 1.75000 D74 -0.16916 -0.00252 0.00000 -0.00087 -0.00103 -0.17019 D75 -2.89059 0.00850 0.00000 0.05399 0.05429 -2.83630 D76 -1.47512 0.01091 0.00000 0.01889 0.01936 -1.45576 D77 2.94689 -0.00982 0.00000 -0.03941 -0.03966 2.90723 D78 0.22546 0.00120 0.00000 0.01546 0.01566 0.24112 D79 -1.77643 -0.01359 0.00000 -0.01731 -0.01811 -1.79454 D80 1.31770 -0.00976 0.00000 -0.01081 -0.01184 1.30586 D81 0.19355 0.00323 0.00000 0.00626 0.00635 0.19990 D82 -2.99551 0.00707 0.00000 0.01276 0.01262 -2.98289 D83 2.86153 -0.00757 0.00000 -0.03783 -0.03631 2.82522 D84 -0.32753 -0.00374 0.00000 -0.03133 -0.03003 -0.35756 D85 0.70310 -0.00926 0.00000 -0.00665 -0.00781 0.69530 D86 -0.48768 0.00138 0.00000 0.02765 0.02947 -0.45821 D87 -1.21806 -0.01431 0.00000 -0.00937 -0.01054 -1.22860 D88 -2.40884 -0.00367 0.00000 0.02493 0.02673 -2.38211 D89 2.46248 -0.00003 0.00000 0.04811 0.04642 2.50890 D90 1.27170 0.01061 0.00000 0.08241 0.08369 1.35539 D91 -0.13951 -0.00353 0.00000 -0.01002 -0.01007 -0.14958 D92 3.04105 -0.00668 0.00000 -0.01538 -0.01524 3.02581 Item Value Threshold Converged? Maximum Force 0.053236 0.000450 NO RMS Force 0.011388 0.000300 NO Maximum Displacement 0.179166 0.001800 NO RMS Displacement 0.049647 0.001200 NO Predicted change in Energy=-4.124096D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396134 -1.216305 2.093459 2 6 0 0.897287 -0.624545 2.489430 3 6 0 1.032333 0.828735 2.226400 4 6 0 -0.324133 1.570939 2.117262 5 6 0 -1.525968 0.869921 2.406329 6 6 0 -1.571630 -0.504285 2.228732 7 1 0 1.889915 1.320076 2.780757 8 1 0 1.467478 -1.098773 3.323734 9 1 0 0.315739 -0.667471 3.560744 10 1 0 -0.408105 -2.288914 1.843411 11 1 0 -0.275414 2.674899 2.247313 12 1 0 -2.453172 1.443425 2.554176 13 1 0 -2.547280 -1.001803 2.104613 14 1 0 0.818422 1.333754 3.329148 15 6 0 -1.562207 -0.297213 -0.343202 16 6 0 -0.225370 0.158149 0.036792 17 6 0 -0.316676 1.523333 0.473406 18 6 0 -1.728745 1.932468 0.100833 19 8 0 -2.459199 0.801942 -0.261901 20 1 0 0.665845 -0.453500 -0.071555 21 1 0 0.570804 2.162692 0.537296 22 8 0 -2.315640 3.003364 0.098651 23 8 0 -2.067488 -1.353522 -0.698367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476453 0.000000 3 C 2.498075 1.483052 0.000000 4 C 2.788276 2.539789 1.550090 0.000000 5 C 2.393063 2.848244 2.564950 1.421054 0.000000 6 C 1.380964 2.485554 2.925332 2.423887 1.386386 7 H 3.483049 2.202665 1.133215 2.324901 3.465702 8 H 2.236167 1.116277 2.260261 3.434066 3.698392 9 H 1.720730 1.219736 2.128993 2.739262 2.662354 10 H 1.101434 2.211677 3.455615 3.870467 3.397754 11 H 3.896115 3.510011 2.262512 1.112660 2.201617 12 H 3.393793 3.937800 3.554437 2.177146 1.100215 13 H 2.161842 3.486466 4.022353 3.400227 2.153477 14 H 3.082998 2.132201 1.231606 1.682367 2.561816 15 C 2.853378 3.765642 3.821289 3.328168 2.987212 16 C 2.479548 2.808629 2.612640 2.516761 2.795153 17 C 3.183787 3.186132 2.318465 1.644562 2.371819 18 C 3.957421 4.374900 3.655108 2.483872 2.546652 19 O 3.725221 4.568444 4.287558 3.287899 2.827542 20 H 2.529220 2.577104 2.656884 3.141549 3.563060 21 H 3.843727 3.418495 2.201255 1.909810 3.092086 22 O 5.046719 5.403744 4.523854 3.176906 3.240454 23 O 3.256769 4.413995 4.788047 4.418091 3.856952 6 7 8 9 10 6 C 0.000000 7 H 3.951622 0.000000 8 H 3.284604 2.514779 0.000000 9 H 2.315825 2.652688 1.252477 0.000000 10 H 2.164986 4.379991 2.669382 2.470276 0.000000 11 H 3.433326 2.609360 4.293828 3.639505 4.981986 12 H 2.162545 4.350743 4.735661 3.624352 4.314840 13 H 1.102190 5.053414 4.196896 3.229391 2.510169 14 H 3.209618 1.203751 2.517636 2.076350 4.103109 15 C 2.580273 4.928681 4.823682 4.347938 3.174917 16 C 2.656282 3.654292 3.905070 3.659602 3.047192 17 C 2.960964 3.199098 4.264155 3.838128 4.051975 18 C 3.238889 4.544416 5.458146 4.786500 4.754023 19 O 2.949111 5.333012 5.646971 4.946925 4.265292 20 H 3.209391 3.574857 3.547813 3.655401 2.861680 21 H 3.816247 2.735539 4.382399 4.149231 4.741413 22 O 4.170659 5.264394 6.445206 5.690806 5.889915 23 O 3.087878 5.908762 5.360800 4.928536 3.176342 11 12 13 14 15 11 H 0.000000 12 H 2.520580 0.000000 13 H 4.324335 2.487991 0.000000 14 H 2.040959 3.363917 4.275776 0.000000 15 C 4.147295 3.495488 2.731046 4.670504 0.000000 16 C 3.350065 3.598925 3.318529 3.648446 1.462492 17 C 2.115314 2.983388 3.743359 3.078904 2.352145 18 C 2.696432 2.604390 3.646242 4.155543 2.279558 19 O 3.817465 2.888222 2.976851 4.890936 1.421037 20 H 4.006244 4.496783 3.919249 3.844780 2.249986 21 H 1.975500 3.705346 4.710940 2.922822 3.372855 22 O 2.981134 2.912376 4.485411 4.800631 3.414192 23 O 5.302521 4.307052 2.865415 5.636560 1.223617 16 17 18 19 20 16 C 0.000000 17 C 1.436209 0.000000 18 C 2.326467 1.516621 0.000000 19 O 2.343859 2.377285 1.393997 0.000000 20 H 1.086332 2.273807 3.384763 3.373168 0.000000 21 H 2.214180 1.095666 2.351899 3.416325 2.687786 22 O 3.531049 2.515311 1.221175 2.235368 4.568165 23 O 2.493793 3.565766 3.398706 2.233822 2.945173 21 22 23 21 H 0.000000 22 O 3.038207 0.000000 23 O 4.566313 4.436133 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 -1.685300 1.189924 0.381322 2 6 0 -2.569835 0.255164 -0.342373 3 6 0 -1.956948 -1.049129 -0.692563 4 6 0 -0.749816 -1.430604 0.201913 5 6 0 -0.429157 -0.616796 1.321864 6 6 0 -0.771005 0.726700 1.306822 7 1 0 -2.706591 -1.848115 -0.982097 8 1 0 -3.671907 0.331939 -0.182323 9 1 0 -2.942523 0.095269 0.807972 10 1 0 -1.891421 2.266902 0.277448 11 1 0 -0.474300 -2.508600 0.196629 12 1 0 0.268268 -1.005507 2.078816 13 1 0 -0.240898 1.427492 1.972179 14 1 0 -2.389915 -1.804609 0.178437 15 6 0 1.047469 1.297792 -0.432379 16 6 0 0.097228 0.486064 -1.191998 17 6 0 0.347131 -0.898101 -0.901595 18 6 0 1.649869 -0.879176 -0.125287 19 8 0 1.959028 0.432621 0.230858 20 1 0 -0.617726 0.905949 -1.893892 21 1 0 -0.034847 -1.695127 -1.549150 22 8 0 2.409887 -1.756688 0.253678 23 8 0 1.234092 2.491988 -0.241834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3156373 0.9374752 0.6968030 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 477.8038600338 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 -0.013405 -0.001656 0.017402 Ang= -2.52 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) = 0.221685122826 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0047 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 0.022614741 -0.013979104 -0.056497267 2 6 -0.060048142 0.016442526 0.056563314 3 6 -0.024335334 0.011684700 0.120356323 4 6 0.018735347 -0.008747325 -0.051962914 5 6 -0.013377577 -0.002978004 0.024453188 6 6 -0.014154054 0.006625478 0.006785011 7 1 0.030592651 0.005784857 -0.051630673 8 1 0.049151468 -0.022867715 -0.035528115 9 1 -0.003669878 0.017654635 0.020555788 10 1 -0.001028027 -0.000499214 -0.001045802 11 1 -0.002733793 0.002194999 0.017942970 12 1 -0.000292815 0.000923963 0.002428360 13 1 -0.000258627 -0.001853611 0.002342551 14 1 0.005071273 -0.014482473 0.029952000 15 6 0.004519369 0.003147071 -0.010472733 16 6 -0.003429303 -0.022669228 0.003135051 17 6 -0.016236129 -0.005979492 -0.014481954 18 6 0.003831067 0.008237023 -0.011953905 19 8 -0.001618815 0.001032153 -0.004803840 20 1 0.001535976 0.002942947 -0.004766585 21 1 0.008056643 0.017553089 -0.040504059 22 8 -0.001288439 0.001263682 0.000408497 23 8 -0.001637603 -0.001430956 -0.001275206 ------------------------------------------------------------------- Cartesian Forces: Max 0.120356323 RMS 0.025239497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037241841 RMS 0.009508907 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02286 -0.00397 -0.00232 0.00279 0.00680 Eigenvalues --- 0.01119 0.01196 0.01525 0.01626 0.02041 Eigenvalues --- 0.02095 0.02174 0.02632 0.02816 0.03070 Eigenvalues --- 0.03160 0.03328 0.03517 0.04523 0.04751 Eigenvalues --- 0.04938 0.05262 0.07003 0.07732 0.08302 Eigenvalues --- 0.09528 0.10351 0.10952 0.11193 0.11348 Eigenvalues --- 0.11890 0.13328 0.13558 0.15081 0.17110 Eigenvalues --- 0.18524 0.19457 0.22729 0.24940 0.25648 Eigenvalues --- 0.29528 0.30059 0.30945 0.32358 0.33858 Eigenvalues --- 0.34781 0.35883 0.35973 0.36379 0.36932 Eigenvalues --- 0.37611 0.39564 0.41449 0.41837 0.46199 Eigenvalues --- 0.50237 0.54049 0.70607 0.76643 0.82490 Eigenvalues --- 1.18314 1.20137 1.57973 Eigenvectors required to have negative eigenvalues: R13 D83 D84 D2 D43 1 -0.37295 -0.20190 -0.19795 -0.18601 -0.18352 D23 A8 D75 D89 D5 1 0.18167 0.18142 0.16584 0.16509 -0.15297 RFO step: Lambda0=1.454870241D-06 Lambda=-9.77788289D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.04527879 RMS(Int)= 0.00336384 Iteration 2 RMS(Cart)= 0.00298044 RMS(Int)= 0.00172326 Iteration 3 RMS(Cart)= 0.00001198 RMS(Int)= 0.00172320 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00172320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79009 0.00948 0.00000 -0.00884 -0.00851 2.78159 R2 2.60964 0.01624 0.00000 0.02212 0.02157 2.63122 R3 2.08141 0.00073 0.00000 -0.00465 -0.00465 2.07676 R4 2.80256 -0.00214 0.00000 -0.00273 -0.00078 2.80179 R5 2.10946 0.00827 0.00000 -0.02435 -0.02435 2.08511 R6 2.30497 0.01918 0.00000 -0.03613 -0.03613 2.26884 R7 2.92924 0.00887 0.00000 -0.00629 -0.00417 2.92507 R8 2.14147 0.00040 0.00000 -0.00278 -0.00278 2.13868 R9 2.32740 0.02000 0.00000 0.03677 0.03677 2.36417 R10 4.15977 0.02808 0.00000 0.08641 0.08716 4.24693 R11 2.68540 0.01777 0.00000 0.02787 0.02661 2.71201 R12 2.10262 0.00419 0.00000 0.00845 0.00809 2.11071 R13 3.10777 0.03724 0.00000 -0.00245 -0.00365 3.10412 R14 2.61989 0.00105 0.00000 -0.01327 -0.01479 2.60510 R15 2.07911 0.00105 0.00000 -0.00145 -0.00145 2.07765 R16 2.08284 0.00080 0.00000 -0.00016 -0.00016 2.08268 R17 3.73315 0.01167 0.00000 0.01228 0.01201 3.74516 R18 2.76371 0.00073 0.00000 0.00117 0.00124 2.76495 R19 2.68537 0.00330 0.00000 0.00014 -0.00006 2.68531 R20 2.31230 0.00228 0.00000 0.00120 0.00120 2.31350 R21 2.71404 0.01850 0.00000 0.02445 0.02474 2.73878 R22 2.05287 0.00008 0.00000 -0.00174 -0.00174 2.05113 R23 2.86600 0.00357 0.00000 -0.00180 -0.00180 2.86420 R24 2.07051 0.00621 0.00000 0.01086 0.01014 2.08065 R25 2.63427 0.00250 0.00000 0.00155 0.00137 2.63565 R26 2.30769 0.00173 0.00000 0.00032 0.00032 2.30800 A1 2.10920 -0.00178 0.00000 -0.02937 -0.03000 2.07920 A2 2.04960 0.00105 0.00000 0.01010 0.00946 2.05905 A3 2.11191 -0.00014 0.00000 0.00831 0.00695 2.11886 A4 2.00971 -0.00002 0.00000 0.01472 0.00931 2.01902 A5 2.06877 0.00746 0.00000 0.02047 0.00735 2.07612 A6 1.37329 0.01800 0.00000 0.13013 0.13337 1.50666 A7 2.09711 0.00543 0.00000 0.07319 0.06359 2.16069 A8 1.80665 -0.00788 0.00000 -0.07720 -0.07836 1.72829 A9 1.12867 0.01428 0.00000 0.13656 0.14189 1.27056 A10 1.98450 -0.00214 0.00000 -0.04569 -0.04621 1.93829 A11 1.98999 0.00964 0.00000 0.00633 0.00627 1.99627 A12 1.80000 -0.00865 0.00000 0.00660 0.00738 1.80738 A13 2.36148 -0.00759 0.00000 -0.04315 -0.04368 2.31780 A14 2.08183 0.00910 0.00000 0.05602 0.05618 2.13800 A15 1.28149 0.01981 0.00000 0.04979 0.05019 1.33168 A16 1.01495 -0.00196 0.00000 -0.01876 -0.01969 0.99526 A17 1.06517 0.00862 0.00000 -0.00911 -0.00946 1.05571 A18 1.84553 -0.00860 0.00000 0.04124 0.04148 1.88701 A19 1.98466 0.01928 0.00000 0.01987 0.01969 2.00435 A20 2.08239 0.00282 0.00000 0.02062 0.02016 2.10255 A21 2.01365 -0.00664 0.00000 -0.01768 -0.01804 1.99561 A22 1.62337 0.00786 0.00000 0.02631 0.02664 1.65001 A23 2.09752 0.00001 0.00000 -0.02395 -0.02425 2.07327 A24 1.76490 0.00338 0.00000 0.00150 0.00085 1.76575 A25 1.71667 -0.00284 0.00000 0.02082 0.02105 1.73772 A26 2.08377 -0.00714 0.00000 -0.02061 -0.02216 2.06161 A27 2.07480 0.00331 0.00000 0.00143 0.00209 2.07689 A28 2.10150 0.00285 0.00000 0.01276 0.01318 2.11468 A29 2.08930 -0.00078 0.00000 -0.01225 -0.01340 2.07590 A30 2.10566 -0.00065 0.00000 -0.00253 -0.00232 2.10334 A31 2.08404 0.00111 0.00000 0.01167 0.01209 2.09613 A32 1.22423 0.00283 0.00000 -0.00230 -0.00280 1.22143 A33 1.89789 0.00057 0.00000 0.00591 0.00611 1.90399 A34 2.37700 0.00076 0.00000 -0.00307 -0.00317 2.37383 A35 2.00830 -0.00133 0.00000 -0.00284 -0.00294 2.00536 A36 1.89319 -0.00085 0.00000 -0.00853 -0.00881 1.88438 A37 2.15158 0.00142 0.00000 0.00820 0.00671 2.15829 A38 2.23657 -0.00101 0.00000 -0.00436 -0.00562 2.23096 A39 1.90888 0.00645 0.00000 -0.01204 -0.01201 1.89686 A40 1.80650 0.01298 0.00000 0.03748 0.03826 1.84476 A41 1.49923 -0.00968 0.00000 0.00223 0.00222 1.50144 A42 1.81413 -0.00341 0.00000 0.00269 0.00262 1.81675 A43 2.11871 0.00291 0.00000 0.04657 0.04655 2.16526 A44 2.22819 -0.00377 0.00000 -0.06667 -0.06665 2.16154 A45 1.91030 0.00129 0.00000 0.00031 0.00037 1.91067 A46 2.32468 -0.00029 0.00000 0.00279 0.00275 2.32743 A47 2.04755 -0.00088 0.00000 -0.00298 -0.00303 2.04452 A48 1.88749 0.00219 0.00000 0.00209 0.00202 1.88951 A49 1.14034 -0.00605 0.00000 -0.02433 -0.02394 1.11641 A50 1.43130 0.01200 0.00000 -0.01630 -0.01600 1.41530 A51 1.42509 0.00914 0.00000 0.01165 0.01136 1.43645 D1 -0.62932 -0.01311 0.00000 -0.13468 -0.13584 -0.76516 D2 2.03206 0.01499 0.00000 0.11033 0.10483 2.13688 D3 1.11161 -0.01391 0.00000 -0.16478 -0.16197 0.94964 D4 2.67968 -0.00733 0.00000 -0.06269 -0.06346 2.61622 D5 -0.94213 0.02077 0.00000 0.18232 0.17721 -0.76492 D6 -1.86258 -0.00813 0.00000 -0.09280 -0.08959 -1.95217 D7 0.28973 0.01093 0.00000 0.11115 0.10990 0.39963 D8 -2.95069 0.00730 0.00000 0.07534 0.07484 -2.87585 D9 -3.02527 0.00505 0.00000 0.03659 0.03503 -2.99024 D10 0.01750 0.00142 0.00000 0.00077 -0.00003 0.01746 D11 0.39690 -0.00030 0.00000 0.04235 0.04408 0.44098 D12 2.86302 0.02431 0.00000 0.08615 0.08701 2.95003 D13 1.74844 0.01777 0.00000 0.09335 0.09429 1.84273 D14 -0.78884 0.00494 0.00000 0.11350 0.11282 -0.67602 D15 -2.25610 -0.02946 0.00000 -0.19101 -0.19201 -2.44811 D16 0.21003 -0.00485 0.00000 -0.14720 -0.14908 0.06094 D17 -0.90456 -0.01139 0.00000 -0.14000 -0.14180 -1.04636 D18 2.84135 -0.02422 0.00000 -0.11985 -0.12328 2.71808 D19 -1.06355 -0.01696 0.00000 -0.07190 -0.07062 -1.13417 D20 1.40257 0.00765 0.00000 -0.02809 -0.02769 1.37488 D21 0.28798 0.00111 0.00000 -0.02089 -0.02041 0.26758 D22 -2.24929 -0.01172 0.00000 -0.00074 -0.00188 -2.25117 D23 0.11310 0.01374 0.00000 0.05780 0.05654 0.16965 D24 2.81378 0.00483 0.00000 0.00265 0.00121 2.81499 D25 -1.71147 0.00458 0.00000 0.03632 0.03469 -1.67678 D26 -2.31460 -0.01217 0.00000 0.03520 0.03516 -2.27944 D27 0.38608 -0.02108 0.00000 -0.01995 -0.02018 0.36590 D28 2.14402 -0.02133 0.00000 0.01372 0.01330 2.15732 D29 -1.58626 0.01489 0.00000 0.01917 0.01970 -1.56656 D30 1.11442 0.00598 0.00000 -0.03598 -0.03564 1.07878 D31 2.87236 0.00573 0.00000 -0.00231 -0.00216 2.87020 D32 2.37994 0.00564 0.00000 0.02618 0.02680 2.40675 D33 -1.20257 -0.00327 0.00000 -0.02897 -0.02853 -1.23110 D34 0.55537 -0.00352 0.00000 0.00470 0.00495 0.56032 D35 2.16559 0.00286 0.00000 -0.04439 -0.04286 2.12272 D36 0.69180 -0.00245 0.00000 -0.06691 -0.06549 0.62631 D37 0.54971 0.00371 0.00000 0.01928 0.01932 0.56904 D38 -0.92407 -0.00160 0.00000 -0.00323 -0.00330 -0.92737 D39 -1.45795 -0.01172 0.00000 -0.02344 -0.02359 -1.48154 D40 -2.93174 -0.01703 0.00000 -0.04595 -0.04621 -2.97795 D41 -0.32704 -0.00328 0.00000 -0.01681 -0.01681 -0.34384 D42 -1.80082 -0.00859 0.00000 -0.03932 -0.03943 -1.84025 D43 -0.47094 -0.01470 0.00000 -0.07249 -0.07265 -0.54359 D44 2.89896 -0.01031 0.00000 -0.04304 -0.04342 2.85554 D45 3.13302 -0.00372 0.00000 -0.01701 -0.01718 3.11584 D46 0.21973 0.00068 0.00000 0.01245 0.01205 0.23178 D47 1.27250 -0.00251 0.00000 -0.03428 -0.03399 1.23851 D48 -1.64078 0.00188 0.00000 -0.00483 -0.00477 -1.64555 D49 1.21942 0.00722 0.00000 0.04867 0.04889 1.26831 D50 -2.36719 -0.00103 0.00000 0.00509 0.00658 -2.36061 D51 -0.48019 0.00117 0.00000 0.01238 0.01267 -0.46752 D52 1.00280 0.00552 0.00000 0.02537 0.02481 1.02760 D53 2.92806 0.01018 0.00000 0.04114 0.04075 2.96882 D54 -1.12469 0.00513 0.00000 -0.02360 -0.02398 -1.14867 D55 -1.10315 -0.00004 0.00000 -0.00306 -0.00352 -1.10667 D56 0.82212 0.00463 0.00000 0.01270 0.01243 0.83454 D57 3.05255 -0.00043 0.00000 -0.05203 -0.05231 3.00024 D58 3.03081 -0.00013 0.00000 0.01507 0.01502 3.04583 D59 -1.32711 0.00453 0.00000 0.03083 0.03097 -1.29614 D60 0.90333 -0.00053 0.00000 -0.03390 -0.03376 0.86956 D61 0.27323 0.00057 0.00000 -0.02207 -0.02229 0.25095 D62 -2.77076 0.00425 0.00000 0.01408 0.01344 -2.75732 D63 -3.10023 -0.00386 0.00000 -0.05359 -0.05379 3.12917 D64 0.13896 -0.00018 0.00000 -0.01743 -0.01806 0.12090 D65 -0.71729 -0.00423 0.00000 -0.01263 -0.01247 -0.72976 D66 0.76613 0.00558 0.00000 -0.03327 -0.03321 0.73293 D67 0.09000 -0.00041 0.00000 -0.01615 -0.01592 0.07407 D68 -2.99123 0.00681 0.00000 0.06091 0.06166 -2.92957 D69 -3.05145 -0.00296 0.00000 -0.01254 -0.01271 -3.06417 D70 0.15050 0.00426 0.00000 0.06452 0.06487 0.21537 D71 0.04033 0.00095 0.00000 0.00886 0.00878 0.04911 D72 -3.10138 0.00290 0.00000 0.00610 0.00632 -3.09505 D73 1.75000 0.01539 0.00000 0.05434 0.05498 1.80498 D74 -0.17019 -0.00022 0.00000 0.01545 0.01529 -0.15490 D75 -2.83630 0.00882 0.00000 0.06928 0.06965 -2.76665 D76 -1.45576 0.00783 0.00000 -0.02703 -0.02626 -1.48202 D77 2.90723 -0.00778 0.00000 -0.06591 -0.06595 2.84128 D78 0.24112 0.00126 0.00000 -0.01208 -0.01159 0.22953 D79 -1.79454 -0.00992 0.00000 -0.01191 -0.01255 -1.80709 D80 1.30586 -0.00632 0.00000 -0.00836 -0.00934 1.29651 D81 0.19990 0.00081 0.00000 -0.00985 -0.00979 0.19011 D82 -2.98289 0.00441 0.00000 -0.00629 -0.00658 -2.98947 D83 2.82522 -0.00650 0.00000 -0.02384 -0.02190 2.80332 D84 -0.35756 -0.00289 0.00000 -0.02028 -0.01869 -0.37625 D85 0.69530 -0.00690 0.00000 -0.00895 -0.00862 0.68668 D86 -0.45821 0.00122 0.00000 0.01517 0.01540 -0.44281 D87 -1.22860 -0.00891 0.00000 -0.00303 -0.00310 -1.23170 D88 -2.38211 -0.00079 0.00000 0.02109 0.02092 -2.36118 D89 2.50890 0.00160 0.00000 0.03251 0.03232 2.54122 D90 1.35539 0.00972 0.00000 0.05662 0.05634 1.41173 D91 -0.14958 -0.00177 0.00000 0.00018 0.00026 -0.14932 D92 3.02581 -0.00473 0.00000 -0.00288 -0.00251 3.02331 Item Value Threshold Converged? Maximum Force 0.037242 0.000450 NO RMS Force 0.009509 0.000300 NO Maximum Displacement 0.232886 0.001800 NO RMS Displacement 0.045771 0.001200 NO Predicted change in Energy=-4.885353D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387418 -1.184162 2.029523 2 6 0 0.870738 -0.600986 2.523072 3 6 0 1.047462 0.849933 2.274419 4 6 0 -0.320304 1.560015 2.129721 5 6 0 -1.537046 0.866321 2.442674 6 6 0 -1.580155 -0.495875 2.235341 7 1 0 1.919019 1.315657 2.826081 8 1 0 1.488462 -1.182534 3.228549 9 1 0 0.333747 -0.544232 3.595409 10 1 0 -0.380870 -2.239215 1.722018 11 1 0 -0.281174 2.667442 2.269822 12 1 0 -2.457316 1.447652 2.597393 13 1 0 -2.549219 -1.005235 2.108415 14 1 0 0.860594 1.365077 3.399081 15 6 0 -1.581077 -0.319592 -0.346266 16 6 0 -0.247290 0.104407 0.080399 17 6 0 -0.328727 1.492678 0.488495 18 6 0 -1.720702 1.919980 0.067698 19 8 0 -2.459074 0.796948 -0.304944 20 1 0 0.644347 -0.502606 -0.040599 21 1 0 0.534930 2.174173 0.532465 22 8 0 -2.291263 2.999238 0.031093 23 8 0 -2.097002 -1.367717 -0.712396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471951 0.000000 3 C 2.501279 1.482642 0.000000 4 C 2.746826 2.498646 1.547882 0.000000 5 C 2.386801 2.820794 2.590031 1.435135 0.000000 6 C 1.392380 2.469963 2.952473 2.413517 1.378559 7 H 3.493315 2.205500 1.131743 2.357795 3.506179 8 H 2.226340 1.103394 2.288180 3.464193 3.737527 9 H 1.838909 1.200619 2.048927 2.646485 2.611192 10 H 1.098972 2.211788 3.447915 3.821523 3.391230 11 H 3.860555 3.474717 2.251363 1.116940 2.202528 12 H 3.396086 3.908758 3.570021 2.190471 1.099445 13 H 2.170627 3.468639 4.050347 3.398385 2.153820 14 H 3.151483 2.152417 1.251063 1.744648 2.629097 15 C 2.795832 3.784664 3.891657 3.354547 3.030927 16 C 2.340755 2.777448 2.654414 2.514726 2.797200 17 C 3.089286 3.156208 2.344470 1.642629 2.381424 18 C 3.906674 4.370320 3.698290 2.518457 2.604695 19 O 3.696795 4.586889 4.353357 3.329295 2.899027 20 H 2.411320 2.575528 2.711304 3.145671 3.577581 21 H 3.790821 3.431734 2.247378 1.913072 3.106842 22 O 5.011905 5.400910 4.560604 3.218739 3.306646 23 O 3.236432 4.456861 4.871005 4.450382 3.906270 6 7 8 9 10 6 C 0.000000 7 H 3.984325 0.000000 8 H 3.297631 2.566772 0.000000 9 H 2.348434 2.562058 1.369446 0.000000 10 H 2.177388 4.375564 2.623093 2.625498 0.000000 11 H 3.419812 2.641515 4.344316 3.528479 4.938149 12 H 2.162820 4.384294 4.783869 3.571228 4.320983 13 H 1.102107 5.085935 4.193924 3.276456 2.524627 14 H 3.282483 1.204589 2.629377 1.990371 4.164697 15 C 2.587619 4.998850 4.790203 4.387917 3.066471 16 C 2.603967 3.701188 3.818364 3.621275 2.864494 17 C 2.927779 3.247770 4.238730 3.773697 3.930817 18 C 3.248813 4.606675 5.469488 4.768422 4.672347 19 O 2.982774 5.407410 5.655702 4.981101 4.200690 20 H 3.182508 3.626117 3.444150 3.649488 2.678377 21 H 3.808219 2.813082 4.409714 4.100223 4.661730 22 O 4.192876 5.326620 6.480530 5.670204 5.826682 23 O 3.117113 5.987465 5.331125 5.014365 3.103383 11 12 13 14 15 11 H 0.000000 12 H 2.516105 0.000000 13 H 4.319564 2.502838 0.000000 14 H 2.067611 3.414389 4.348680 0.000000 15 C 4.178042 3.543456 2.726328 4.777812 0.000000 16 C 3.371034 3.608848 3.262366 3.718917 1.463149 17 C 2.134352 2.996727 3.714067 3.146788 2.355744 18 C 2.735011 2.676761 3.661672 4.250778 2.281786 19 O 3.856348 2.974388 3.013352 5.006273 1.421003 20 H 4.030364 4.514734 3.881978 3.920000 2.253760 21 H 1.981855 3.707466 4.701513 2.996361 3.386520 22 O 3.026954 3.003480 4.518585 4.893672 3.414879 23 O 5.336044 4.360142 2.879734 5.754979 1.224253 16 17 18 19 20 16 C 0.000000 17 C 1.449300 0.000000 18 C 2.338249 1.515669 0.000000 19 O 2.349488 2.377387 1.394725 0.000000 20 H 1.085413 2.282097 3.387345 3.374898 0.000000 21 H 2.258354 1.101032 2.317002 3.400304 2.739620 22 O 3.544052 2.516046 1.221343 2.234091 4.570104 23 O 2.493413 3.570826 3.399868 2.232239 2.952070 21 22 23 21 H 0.000000 22 O 2.986548 0.000000 23 O 4.584946 4.434052 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 -1.589429 1.240781 0.320976 2 6 0 -2.556602 0.334904 -0.319808 3 6 0 -2.036028 -1.003080 -0.689980 4 6 0 -0.831416 -1.396557 0.198854 5 6 0 -0.488707 -0.610474 1.349609 6 6 0 -0.748719 0.742845 1.312939 7 1 0 -2.832796 -1.745560 -0.997756 8 1 0 -3.630130 0.587244 -0.283193 9 1 0 -2.942078 0.086603 0.789806 10 1 0 -1.713934 2.321517 0.165256 11 1 0 -0.602800 -2.489821 0.206732 12 1 0 0.178758 -1.041172 2.109721 13 1 0 -0.199581 1.429375 1.977592 14 1 0 -2.537337 -1.760969 0.169934 15 6 0 1.109319 1.271277 -0.408755 16 6 0 0.089732 0.520873 -1.142336 17 6 0 0.297896 -0.889350 -0.880786 18 6 0 1.620962 -0.936452 -0.142863 19 8 0 1.998652 0.356887 0.217526 20 1 0 -0.591031 0.971833 -1.857402 21 1 0 -0.071034 -1.698051 -1.530528 22 8 0 2.355433 -1.848491 0.204146 23 8 0 1.363406 2.452903 -0.213830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3171147 0.9324071 0.6899143 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 477.1657261525 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 -0.003617 -0.000085 0.020239 Ang= -2.36 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) = 0.175177324621 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0037 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 0.021398153 -0.005201541 -0.058835354 2 6 -0.052818194 0.012126019 0.066859129 3 6 -0.030795380 0.015410529 0.114664313 4 6 0.020136667 0.000579380 -0.057983191 5 6 -0.008495550 -0.007168613 0.019107034 6 6 -0.019545709 0.009209137 0.010660306 7 1 0.028260241 0.006680620 -0.052058419 8 1 0.044408757 -0.019955149 -0.035896302 9 1 -0.002490099 0.009626392 0.013080108 10 1 -0.001423990 -0.000927860 -0.001651407 11 1 -0.002781203 -0.000393816 0.016157603 12 1 0.000660103 0.001008174 0.002838754 13 1 -0.000073161 -0.001965212 0.003498817 14 1 0.002994964 -0.015428110 0.018869826 15 6 -0.000618550 0.002299368 -0.012662478 16 6 -0.000633178 -0.024188013 0.012195003 17 6 -0.013163850 0.000187698 0.002598952 18 6 0.004415334 0.004787538 -0.007320979 19 8 -0.000025064 -0.000894548 -0.005037001 20 1 0.003245966 0.003590096 -0.008337664 21 1 0.007763268 0.010042578 -0.041121036 22 8 -0.000435440 0.000143136 0.000389301 23 8 0.000015916 0.000432198 -0.000015316 ------------------------------------------------------------------- Cartesian Forces: Max 0.114664313 RMS 0.024688695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027069164 RMS 0.008065716 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03097 -0.00301 0.00274 0.00578 0.00960 Eigenvalues --- 0.01106 0.01297 0.01508 0.01622 0.02054 Eigenvalues --- 0.02085 0.02227 0.02695 0.02907 0.03049 Eigenvalues --- 0.03244 0.03484 0.03652 0.04556 0.04736 Eigenvalues --- 0.04787 0.05200 0.06667 0.07630 0.08164 Eigenvalues --- 0.09433 0.10343 0.10818 0.11006 0.11270 Eigenvalues --- 0.11771 0.13302 0.13507 0.15109 0.17063 Eigenvalues --- 0.18144 0.19332 0.22669 0.24974 0.25638 Eigenvalues --- 0.29466 0.30035 0.30897 0.32308 0.33861 Eigenvalues --- 0.34761 0.35875 0.36034 0.36374 0.36900 Eigenvalues --- 0.37588 0.39508 0.41458 0.41634 0.46144 Eigenvalues --- 0.50016 0.53989 0.70063 0.76701 0.82430 Eigenvalues --- 1.18311 1.20134 1.57468 Eigenvectors required to have negative eigenvalues: R13 D7 D43 D75 D1 1 0.34146 -0.20564 0.20168 -0.19936 0.19646 D23 D77 D83 D84 D70 1 -0.18901 0.18306 0.17884 0.17029 -0.16196 RFO step: Lambda0=2.570831668D-02 Lambda=-7.94969118D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.02760288 RMS(Int)= 0.00207018 Iteration 2 RMS(Cart)= 0.00179848 RMS(Int)= 0.00128710 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00128710 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78159 0.01253 0.00000 -0.00040 -0.00041 2.78117 R2 2.63122 0.01724 0.00000 -0.00353 -0.00430 2.62692 R3 2.07676 0.00134 0.00000 -0.00173 -0.00173 2.07503 R4 2.80179 0.00227 0.00000 -0.00406 -0.00376 2.79803 R5 2.08511 0.01243 0.00000 -0.00269 -0.00269 2.08242 R6 2.26884 0.01325 0.00000 -0.00497 -0.00497 2.26388 R7 2.92507 0.00424 0.00000 -0.04240 -0.04244 2.88263 R8 2.13868 -0.00086 0.00000 -0.02487 -0.02487 2.11381 R9 2.36417 0.01016 0.00000 -0.01339 -0.01339 2.35077 R10 4.24693 0.01947 0.00000 0.02772 0.02769 4.27462 R11 2.71201 0.01511 0.00000 -0.01829 -0.01795 2.69407 R12 2.11071 0.00129 0.00000 -0.00865 -0.00912 2.10159 R13 3.10412 0.02171 0.00000 0.15699 0.15737 3.26149 R14 2.60510 -0.00397 0.00000 0.01833 0.01777 2.62287 R15 2.07765 0.00038 0.00000 -0.00019 -0.00019 2.07746 R16 2.08268 0.00057 0.00000 -0.00051 -0.00051 2.08217 R17 3.74516 0.01013 0.00000 0.05289 0.05347 3.79863 R18 2.76495 0.00312 0.00000 0.01058 0.01051 2.77546 R19 2.68531 0.00135 0.00000 0.00054 0.00030 2.68561 R20 2.31350 -0.00037 0.00000 -0.00191 -0.00191 2.31159 R21 2.73878 0.01812 0.00000 -0.02339 -0.02319 2.71559 R22 2.05113 0.00159 0.00000 0.00091 0.00091 2.05204 R23 2.86420 0.00030 0.00000 -0.01477 -0.01458 2.84962 R24 2.08065 0.00292 0.00000 0.00074 0.00053 2.08118 R25 2.63565 0.00327 0.00000 0.00429 0.00420 2.63985 R26 2.30800 0.00032 0.00000 -0.00026 -0.00026 2.30775 A1 2.07920 -0.00262 0.00000 -0.00601 -0.00555 2.07365 A2 2.05905 0.00103 0.00000 0.00043 0.00017 2.05922 A3 2.11886 0.00001 0.00000 0.00721 0.00708 2.12594 A4 2.01902 -0.00366 0.00000 0.00382 0.00410 2.02312 A5 2.07612 0.00718 0.00000 -0.01512 -0.01576 2.06036 A6 1.50666 0.01192 0.00000 0.04740 0.04840 1.55506 A7 2.16069 0.00220 0.00000 0.02174 0.02110 2.18179 A8 1.72829 0.00037 0.00000 -0.05469 -0.05497 1.67332 A9 1.27056 0.01144 0.00000 0.04426 0.04553 1.31609 A10 1.93829 -0.00145 0.00000 0.01540 0.01503 1.95332 A11 1.99627 0.01055 0.00000 0.08197 0.07595 2.07221 A12 1.80738 -0.00511 0.00000 -0.04251 -0.04331 1.76407 A13 2.31780 -0.00864 0.00000 -0.02291 -0.02393 2.29387 A14 2.13800 0.00687 0.00000 -0.00089 -0.00559 2.13241 A15 1.33168 0.01589 0.00000 0.04277 0.04465 1.37632 A16 0.99526 -0.00156 0.00000 0.02411 0.02443 1.01969 A17 1.05571 0.00851 0.00000 0.09191 0.09876 1.15447 A18 1.88701 -0.00862 0.00000 -0.11128 -0.11215 1.77486 A19 2.00435 0.01679 0.00000 0.09240 0.09341 2.09776 A20 2.10255 0.00150 0.00000 0.00247 0.00230 2.10485 A21 1.99561 -0.00396 0.00000 -0.00059 -0.00092 1.99469 A22 1.65001 0.00520 0.00000 -0.01142 -0.01195 1.63806 A23 2.07327 -0.00122 0.00000 0.02313 0.02221 2.09548 A24 1.76575 0.00211 0.00000 -0.02226 -0.02165 1.74410 A25 1.73772 0.00004 0.00000 -0.01742 -0.01727 1.72045 A26 2.06161 -0.00330 0.00000 0.00455 0.00511 2.06672 A27 2.07689 0.00143 0.00000 0.00702 0.00675 2.08364 A28 2.11468 0.00056 0.00000 -0.00784 -0.00819 2.10649 A29 2.07590 -0.00306 0.00000 0.00281 0.00223 2.07813 A30 2.10334 0.00064 0.00000 0.00308 0.00333 2.10666 A31 2.09613 0.00174 0.00000 -0.00485 -0.00458 2.09155 A32 1.22143 0.00085 0.00000 0.01968 0.01969 1.24112 A33 1.90399 0.00029 0.00000 -0.00211 -0.00223 1.90177 A34 2.37383 0.00007 0.00000 -0.00003 0.00002 2.37385 A35 2.00536 -0.00036 0.00000 0.00216 0.00221 2.00756 A36 1.88438 -0.00192 0.00000 -0.00487 -0.00465 1.87973 A37 2.15829 0.00163 0.00000 0.00677 0.00652 2.16480 A38 2.23096 -0.00089 0.00000 0.00145 0.00120 2.23216 A39 1.89686 0.00461 0.00000 -0.01656 -0.01621 1.88065 A40 1.84476 0.00865 0.00000 -0.02901 -0.02886 1.81589 A41 1.50144 -0.00492 0.00000 -0.02595 -0.02590 1.47554 A42 1.81675 -0.00217 0.00000 0.01758 0.01697 1.83372 A43 2.16526 0.00049 0.00000 0.01242 0.01158 2.17684 A44 2.16154 -0.00240 0.00000 0.00969 0.00820 2.16974 A45 1.91067 0.00134 0.00000 -0.00472 -0.00448 1.90620 A46 2.32743 -0.00053 0.00000 0.00395 0.00380 2.33123 A47 2.04452 -0.00070 0.00000 0.00114 0.00099 2.04551 A48 1.88951 0.00253 0.00000 0.00026 0.00005 1.88956 A49 1.11641 -0.00501 0.00000 -0.02551 -0.02546 1.09095 A50 1.41530 0.00600 0.00000 0.02016 0.02059 1.43589 A51 1.43645 0.00503 0.00000 0.02882 0.02897 1.46542 D1 -0.76516 -0.01501 0.00000 0.03137 0.03196 -0.73320 D2 2.13688 0.00988 0.00000 0.07944 0.07953 2.21642 D3 0.94964 -0.00893 0.00000 -0.00670 -0.00570 0.94394 D4 2.61622 -0.00793 0.00000 0.02297 0.02315 2.63937 D5 -0.76492 0.01696 0.00000 0.07104 0.07072 -0.69420 D6 -1.95217 -0.00186 0.00000 -0.01511 -0.01450 -1.96667 D7 0.39963 0.01450 0.00000 -0.01809 -0.01816 0.38147 D8 -2.87585 0.00877 0.00000 -0.00960 -0.00990 -2.88575 D9 -2.99024 0.00730 0.00000 -0.01043 -0.01007 -3.00031 D10 0.01746 0.00157 0.00000 -0.00195 -0.00181 0.01565 D11 0.44098 -0.00013 0.00000 -0.00793 -0.00903 0.43195 D12 2.95003 0.02291 0.00000 0.11453 0.11850 3.06853 D13 1.84273 0.01508 0.00000 0.02643 0.02611 1.86883 D14 -0.67602 0.00302 0.00000 -0.05431 -0.05380 -0.72982 D15 -2.44811 -0.02707 0.00000 -0.05280 -0.05447 -2.50258 D16 0.06094 -0.00403 0.00000 0.06966 0.07305 0.13400 D17 -1.04636 -0.01185 0.00000 -0.01843 -0.01934 -1.06570 D18 2.71808 -0.02392 0.00000 -0.09917 -0.09925 2.61883 D19 -1.13417 -0.01309 0.00000 -0.03536 -0.03708 -1.17125 D20 1.37488 0.00996 0.00000 0.08710 0.09045 1.46533 D21 0.26758 0.00213 0.00000 -0.00099 -0.00194 0.26563 D22 -2.25117 -0.00994 0.00000 -0.08174 -0.08185 -2.33303 D23 0.16965 0.01355 0.00000 -0.01250 -0.01243 0.15722 D24 2.81499 0.00556 0.00000 0.04553 0.04523 2.86022 D25 -1.67678 0.00738 0.00000 0.02054 0.02019 -1.65659 D26 -2.27944 -0.01286 0.00000 -0.18237 -0.17989 -2.45933 D27 0.36590 -0.02086 0.00000 -0.12435 -0.12222 0.24367 D28 2.15732 -0.01904 0.00000 -0.14934 -0.14727 2.01005 D29 -1.56656 0.01329 0.00000 0.02158 0.02083 -1.54573 D30 1.07878 0.00529 0.00000 0.07961 0.07849 1.15727 D31 2.87020 0.00711 0.00000 0.05462 0.05345 2.92365 D32 2.40675 0.00404 0.00000 -0.04835 -0.04780 2.35894 D33 -1.23110 -0.00396 0.00000 0.00967 0.00986 -1.22124 D34 0.56032 -0.00214 0.00000 -0.01532 -0.01518 0.54514 D35 2.12272 0.00435 0.00000 0.05548 0.05346 2.17619 D36 0.62631 0.00098 0.00000 0.02978 0.02813 0.65444 D37 0.56904 0.00227 0.00000 -0.00570 -0.00558 0.56345 D38 -0.92737 -0.00111 0.00000 -0.03141 -0.03092 -0.95830 D39 -1.48154 -0.01072 0.00000 -0.06784 -0.06233 -1.54387 D40 -2.97795 -0.01409 0.00000 -0.09355 -0.08767 -3.06562 D41 -0.34384 -0.00189 0.00000 0.00794 0.00531 -0.33854 D42 -1.84025 -0.00526 0.00000 -0.01777 -0.02003 -1.86028 D43 -0.54359 -0.01542 0.00000 0.02481 0.02523 -0.51836 D44 2.85554 -0.01000 0.00000 0.01030 0.01043 2.86597 D45 3.11584 -0.00637 0.00000 -0.02885 -0.02893 3.08691 D46 0.23178 -0.00094 0.00000 -0.04335 -0.04373 0.18805 D47 1.23851 -0.00730 0.00000 -0.00248 -0.00224 1.23627 D48 -1.64555 -0.00187 0.00000 -0.01699 -0.01704 -1.66259 D49 1.26831 0.00626 0.00000 -0.00813 -0.00865 1.25966 D50 -2.36061 -0.00075 0.00000 0.04270 0.04266 -2.31796 D51 -0.46752 0.00137 0.00000 0.01333 0.01329 -0.45423 D52 1.02760 0.00142 0.00000 0.00312 0.00309 1.03069 D53 2.96882 0.00503 0.00000 0.00232 0.00242 2.97124 D54 -1.14867 0.00200 0.00000 0.00177 0.00177 -1.14690 D55 -1.10667 -0.00208 0.00000 0.00864 0.00828 -1.09839 D56 0.83454 0.00153 0.00000 0.00785 0.00762 0.84216 D57 3.00024 -0.00150 0.00000 0.00730 0.00697 3.00721 D58 3.04583 -0.00147 0.00000 -0.00300 -0.00311 3.04273 D59 -1.29614 0.00213 0.00000 -0.00380 -0.00377 -1.29991 D60 0.86956 -0.00089 0.00000 -0.00435 -0.00442 0.86514 D61 0.25095 -0.00128 0.00000 -0.01015 -0.01056 0.24039 D62 -2.75732 0.00452 0.00000 -0.01922 -0.01936 -2.77668 D63 3.12917 -0.00671 0.00000 0.00703 0.00678 3.13595 D64 0.12090 -0.00092 0.00000 -0.00203 -0.00202 0.11888 D65 -0.72976 -0.00274 0.00000 0.00969 0.00939 -0.72037 D66 0.73293 0.00198 0.00000 0.02057 0.01993 0.75285 D67 0.07407 -0.00171 0.00000 -0.01415 -0.01404 0.06003 D68 -2.92957 0.00684 0.00000 -0.03815 -0.03812 -2.96770 D69 -3.06417 -0.00339 0.00000 -0.02124 -0.02120 -3.08536 D70 0.21537 0.00516 0.00000 -0.04524 -0.04528 0.17009 D71 0.04911 0.00126 0.00000 -0.00566 -0.00570 0.04341 D72 -3.09505 0.00255 0.00000 -0.00023 -0.00022 -3.09527 D73 1.80498 0.01193 0.00000 -0.00664 -0.00660 1.79838 D74 -0.15490 0.00127 0.00000 0.02476 0.02489 -0.13001 D75 -2.76665 0.00920 0.00000 -0.04662 -0.04681 -2.81345 D76 -1.48202 0.00317 0.00000 0.01917 0.01922 -1.46281 D77 2.84128 -0.00750 0.00000 0.05057 0.05070 2.89199 D78 0.22953 0.00044 0.00000 -0.02081 -0.02099 0.20854 D79 -1.80709 -0.00819 0.00000 -0.00632 -0.00648 -1.81357 D80 1.29651 -0.00431 0.00000 0.00630 0.00614 1.30265 D81 0.19011 -0.00049 0.00000 -0.02904 -0.02918 0.16092 D82 -2.98947 0.00340 0.00000 -0.01642 -0.01657 -3.00604 D83 2.80332 -0.00726 0.00000 0.04321 0.04345 2.84677 D84 -0.37625 -0.00337 0.00000 0.05583 0.05606 -0.32019 D85 0.68668 -0.00441 0.00000 -0.01973 -0.01933 0.66735 D86 -0.44281 0.00168 0.00000 0.01084 0.01075 -0.43206 D87 -1.23170 -0.00670 0.00000 0.01633 0.01678 -1.21492 D88 -2.36118 -0.00061 0.00000 0.04690 0.04685 -2.31433 D89 2.54122 0.00242 0.00000 -0.07125 -0.07109 2.47013 D90 1.41173 0.00851 0.00000 -0.04068 -0.04101 1.37072 D91 -0.14932 -0.00110 0.00000 0.02303 0.02290 -0.12642 D92 3.02331 -0.00427 0.00000 0.01263 0.01253 3.03584 Item Value Threshold Converged? Maximum Force 0.027069 0.000450 NO RMS Force 0.008066 0.000300 NO Maximum Displacement 0.174085 0.001800 NO RMS Displacement 0.027639 0.001200 NO Predicted change in Energy=-2.815548D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390643 -1.188383 2.034049 2 6 0 0.860415 -0.594585 2.532304 3 6 0 1.018583 0.861005 2.311917 4 6 0 -0.327300 1.565336 2.172523 5 6 0 -1.541742 0.870488 2.445944 6 6 0 -1.582534 -0.499473 2.226897 7 1 0 1.918526 1.374041 2.733959 8 1 0 1.500807 -1.208221 3.186282 9 1 0 0.361546 -0.500794 3.617438 10 1 0 -0.374622 -2.243029 1.728771 11 1 0 -0.279465 2.670361 2.288416 12 1 0 -2.468391 1.442549 2.596363 13 1 0 -2.552452 -1.004236 2.090793 14 1 0 0.854563 1.296545 3.465554 15 6 0 -1.586198 -0.320961 -0.349720 16 6 0 -0.244716 0.101906 0.073035 17 6 0 -0.321245 1.486926 0.448412 18 6 0 -1.710889 1.922744 0.057426 19 8 0 -2.456985 0.801600 -0.313845 20 1 0 0.642701 -0.518229 -0.011167 21 1 0 0.543381 2.164699 0.525483 22 8 0 -2.277164 3.004362 0.029448 23 8 0 -2.105514 -1.367284 -0.712819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471733 0.000000 3 C 2.502623 1.480652 0.000000 4 C 2.757926 2.491058 1.525422 0.000000 5 C 2.394501 2.815006 2.563849 1.425638 0.000000 6 C 1.390105 2.463802 2.936655 2.417025 1.387962 7 H 3.519680 2.244048 1.118580 2.322829 3.508557 8 H 2.214863 1.101970 2.297553 3.473082 3.758489 9 H 1.882999 1.197992 1.997643 2.613652 2.622083 10 H 1.098057 2.210961 3.451971 3.834423 3.401543 11 H 3.868716 3.466797 2.226937 1.112114 2.204019 12 H 3.399270 3.903200 3.546561 2.186090 1.099344 13 H 2.170379 3.465603 4.034887 3.400100 2.159226 14 H 3.126438 2.108878 1.243976 1.772280 2.638827 15 C 2.804306 3.790363 3.907204 3.391851 3.039287 16 C 2.351960 2.784675 2.680438 2.560527 2.811350 17 C 3.110682 3.173581 2.378984 1.725904 2.420691 18 C 3.915252 4.367330 3.695948 2.552586 2.615505 19 O 3.707076 4.588577 4.356344 3.361678 2.908410 20 H 2.387429 2.553913 2.727690 3.170276 3.568994 21 H 3.793591 3.426586 2.262031 1.957055 3.116230 22 O 5.015625 5.390836 4.545942 3.235048 3.306617 23 O 3.243158 4.463700 4.886131 4.481909 3.911936 6 7 8 9 10 6 C 0.000000 7 H 4.003072 0.000000 8 H 3.306015 2.654648 0.000000 9 H 2.390199 2.592243 1.408639 0.000000 10 H 2.178800 4.399104 2.590830 2.672899 0.000000 11 H 3.427772 2.590390 4.361069 3.497630 4.946074 12 H 2.166263 4.389609 4.809274 3.581580 4.326669 13 H 1.101839 5.104851 4.203643 3.327984 2.531523 14 H 3.270993 1.293543 2.601822 1.869910 4.129878 15 C 2.582796 4.966407 4.777043 4.423165 3.079348 16 C 2.605866 3.657657 3.802050 3.646037 2.873509 17 C 2.949516 3.202037 4.252014 3.802625 3.943949 18 C 3.254261 4.542857 5.468790 4.779351 4.683232 19 O 2.985436 5.363012 5.652821 5.009524 4.216430 20 H 3.156098 3.569893 3.381733 3.639523 2.652784 21 H 3.809480 2.719105 4.401489 4.086331 4.660332 22 O 4.193823 5.251299 6.479546 5.667678 5.834592 23 O 3.109426 5.965571 5.313552 5.058489 3.118377 11 12 13 14 15 11 H 0.000000 12 H 2.528587 0.000000 13 H 4.325296 2.499885 0.000000 14 H 2.135191 3.437853 4.334895 0.000000 15 C 4.197060 3.545087 2.712308 4.809362 0.000000 16 C 3.392061 3.620668 3.258917 3.760952 1.468712 17 C 2.188121 3.037417 3.725801 3.243750 2.346397 18 C 2.754128 2.692694 3.661969 4.311497 2.283753 19 O 3.873709 2.979977 3.008728 5.049275 1.421161 20 H 4.038016 4.508077 3.855313 3.927580 2.263078 21 H 2.010150 3.725697 4.698566 3.081322 3.388155 22 O 3.034023 3.010794 4.515948 4.952896 3.417451 23 O 5.352049 4.356320 2.862131 5.772074 1.223242 16 17 18 19 20 16 C 0.000000 17 C 1.437026 0.000000 18 C 2.337810 1.507952 0.000000 19 O 2.352314 2.368986 1.396948 0.000000 20 H 1.085894 2.271795 3.391524 3.382545 0.000000 21 H 2.254089 1.101314 2.315027 3.400692 2.737875 22 O 3.543585 2.510729 1.221208 2.236592 4.575577 23 O 2.497730 3.560701 3.401953 2.233107 2.960725 21 22 23 21 H 0.000000 22 O 2.984385 0.000000 23 O 4.585296 4.437534 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 -1.587270 1.255328 0.314010 2 6 0 -2.550844 0.346131 -0.326994 3 6 0 -2.042735 -1.003638 -0.662077 4 6 0 -0.866954 -1.405310 0.222859 5 6 0 -0.501911 -0.611229 1.349190 6 6 0 -0.748554 0.753851 1.302680 7 1 0 -2.753936 -1.756050 -1.085505 8 1 0 -3.611139 0.645605 -0.347661 9 1 0 -2.968108 0.054342 0.757410 10 1 0 -1.711102 2.334380 0.152637 11 1 0 -0.634696 -2.492814 0.209145 12 1 0 0.161178 -1.035835 2.116380 13 1 0 -0.191625 1.434485 1.966470 14 1 0 -2.615229 -1.695048 0.199132 15 6 0 1.124805 1.268761 -0.399151 16 6 0 0.103502 0.526366 -1.149419 17 6 0 0.319490 -0.874462 -0.912613 18 6 0 1.616745 -0.947107 -0.147256 19 8 0 2.004560 0.342629 0.223752 20 1 0 -0.596212 0.985717 -1.841201 21 1 0 -0.074796 -1.685635 -1.544616 22 8 0 2.334591 -1.869415 0.206851 23 8 0 1.385601 2.446624 -0.196798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3111654 0.9302927 0.6875640 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 476.6188439789 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000548 0.001903 0.003431 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.149116816148 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013294632 -0.001586489 -0.047470371 2 6 -0.049247908 0.007069011 0.067172566 3 6 -0.024050979 0.021262944 0.118681350 4 6 0.011269839 -0.001371988 -0.057036353 5 6 -0.004194083 -0.004920344 0.014513629 6 6 -0.012710845 0.006177618 0.009572527 7 1 0.025926513 0.003989743 -0.053806445 8 1 0.042006379 -0.016924403 -0.036101462 9 1 -0.003673452 0.001776505 0.010136497 10 1 -0.001556724 -0.001059404 -0.001936763 11 1 -0.003755256 0.000632159 0.013843304 12 1 0.000500223 0.000975869 0.002453573 13 1 -0.000029620 -0.001591682 0.002748639 14 1 0.005116818 -0.012836263 0.011587818 15 6 0.001722878 0.003289698 -0.011042336 16 6 -0.002832855 -0.015031750 0.007358483 17 6 -0.008231237 -0.003132013 0.005760484 18 6 0.003697867 0.003121220 -0.007753355 19 8 0.000134175 -0.000762678 -0.004307190 20 1 0.002466730 0.002788449 -0.008530409 21 1 0.005082861 0.008212080 -0.036121989 22 8 -0.000684568 0.000100296 0.000502627 23 8 -0.000251388 -0.000178580 -0.000224825 ------------------------------------------------------------------- Cartesian Forces: Max 0.118681350 RMS 0.023528461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027100482 RMS 0.007430369 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02598 -0.00737 0.00308 0.00560 0.00901 Eigenvalues --- 0.01116 0.01329 0.01503 0.01640 0.02049 Eigenvalues --- 0.02088 0.02415 0.02695 0.02893 0.03168 Eigenvalues --- 0.03248 0.03490 0.04027 0.04602 0.04692 Eigenvalues --- 0.04930 0.05189 0.06689 0.07880 0.08140 Eigenvalues --- 0.09469 0.10451 0.10846 0.11065 0.11289 Eigenvalues --- 0.11810 0.13312 0.13538 0.15186 0.17092 Eigenvalues --- 0.18174 0.19428 0.22711 0.24994 0.25672 Eigenvalues --- 0.29509 0.30075 0.30919 0.32346 0.33895 Eigenvalues --- 0.34803 0.35893 0.36043 0.36398 0.36902 Eigenvalues --- 0.37719 0.39558 0.41502 0.41710 0.46188 Eigenvalues --- 0.50060 0.54039 0.70193 0.76771 0.82449 Eigenvalues --- 1.18330 1.20142 1.58306 Eigenvectors required to have negative eigenvalues: R13 D7 D1 D43 D75 1 0.32096 -0.22508 0.20390 0.20031 -0.19966 D23 D77 D83 D29 D70 1 -0.19880 0.18911 0.17623 -0.17141 -0.17009 RFO step: Lambda0=3.480857203D-02 Lambda=-6.94575726D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.02831917 RMS(Int)= 0.00172546 Iteration 2 RMS(Cart)= 0.00224468 RMS(Int)= 0.00084642 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00084642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78117 0.01162 0.00000 -0.00317 -0.00331 2.77787 R2 2.62692 0.01088 0.00000 -0.02238 -0.02317 2.60375 R3 2.07503 0.00153 0.00000 0.00241 0.00241 2.07744 R4 2.79803 0.01001 0.00000 0.02076 0.02095 2.81897 R5 2.08242 0.01241 0.00000 -0.00306 -0.00306 2.07936 R6 2.26388 0.01085 0.00000 0.00250 0.00250 2.26638 R7 2.88263 0.00590 0.00000 -0.02759 -0.02768 2.85495 R8 2.11381 0.00239 0.00000 -0.00986 -0.00986 2.10395 R9 2.35077 0.00558 0.00000 -0.02044 -0.02044 2.33033 R10 4.27462 0.01946 0.00000 0.05276 0.05281 4.32742 R11 2.69407 0.00981 0.00000 -0.03585 -0.03539 2.65868 R12 2.10159 0.00156 0.00000 -0.00462 -0.00483 2.09676 R13 3.26149 0.02189 0.00000 0.20778 0.20780 3.46928 R14 2.62287 -0.00273 0.00000 0.02056 0.02011 2.64298 R15 2.07746 0.00042 0.00000 0.00232 0.00232 2.07978 R16 2.08217 0.00042 0.00000 -0.00036 -0.00036 2.08181 R17 3.79863 0.00789 0.00000 0.03766 0.03835 3.83698 R18 2.77546 0.00083 0.00000 0.00179 0.00177 2.77723 R19 2.68561 0.00022 0.00000 0.00283 0.00240 2.68801 R20 2.31159 0.00033 0.00000 -0.00115 -0.00115 2.31045 R21 2.71559 0.01174 0.00000 -0.03947 -0.03904 2.67655 R22 2.05204 0.00108 0.00000 0.00044 0.00044 2.05249 R23 2.84962 0.00086 0.00000 -0.01327 -0.01303 2.83659 R24 2.08118 0.00056 0.00000 -0.00970 -0.00987 2.07131 R25 2.63985 0.00198 0.00000 0.00248 0.00224 2.64209 R26 2.30775 0.00039 0.00000 0.00053 0.00053 2.30827 A1 2.07365 -0.00129 0.00000 0.00624 0.00571 2.07936 A2 2.05922 0.00041 0.00000 -0.00041 -0.00084 2.05838 A3 2.12594 -0.00021 0.00000 0.00516 0.00492 2.13086 A4 2.02312 -0.00509 0.00000 0.01198 0.01179 2.03491 A5 2.06036 0.00838 0.00000 0.01549 0.01511 2.07547 A6 1.55506 0.00653 0.00000 0.00551 0.00566 1.56072 A7 2.18179 0.00093 0.00000 -0.01764 -0.01838 2.16341 A8 1.67332 0.00612 0.00000 0.01608 0.01597 1.68929 A9 1.31609 0.00910 0.00000 0.02497 0.02534 1.34143 A10 1.95332 -0.00169 0.00000 0.00373 0.00310 1.95643 A11 2.07221 0.00825 0.00000 0.05310 0.04788 2.12010 A12 1.76407 -0.00303 0.00000 0.00725 0.00679 1.77086 A13 2.29387 -0.00801 0.00000 -0.02214 -0.02263 2.27124 A14 2.13241 0.00549 0.00000 0.00915 0.00639 2.13880 A15 1.37632 0.01481 0.00000 0.02630 0.02658 1.40291 A16 1.01969 -0.00241 0.00000 0.02052 0.02078 1.04047 A17 1.15447 0.00927 0.00000 0.07719 0.07788 1.23235 A18 1.77486 -0.00825 0.00000 -0.09094 -0.09140 1.68347 A19 2.09776 0.01347 0.00000 0.03827 0.03822 2.13598 A20 2.10485 0.00075 0.00000 0.00618 0.00528 2.11013 A21 1.99469 -0.00331 0.00000 0.01461 0.01356 2.00825 A22 1.63806 0.00536 0.00000 -0.01423 -0.01463 1.62343 A23 2.09548 -0.00072 0.00000 0.01756 0.01527 2.11075 A24 1.74410 0.00313 0.00000 -0.03341 -0.03271 1.71139 A25 1.72045 -0.00118 0.00000 -0.03871 -0.03841 1.68203 A26 2.06672 -0.00157 0.00000 0.01804 0.01848 2.08519 A27 2.08364 0.00034 0.00000 0.00100 0.00076 2.08440 A28 2.10649 0.00018 0.00000 -0.01612 -0.01638 2.09011 A29 2.07813 -0.00161 0.00000 0.00174 0.00092 2.07905 A30 2.10666 0.00011 0.00000 0.00867 0.00905 2.11572 A31 2.09155 0.00077 0.00000 -0.00919 -0.00884 2.08271 A32 1.24112 0.00084 0.00000 0.03047 0.03068 1.27180 A33 1.90177 0.00042 0.00000 -0.00556 -0.00551 1.89626 A34 2.37385 -0.00002 0.00000 0.00453 0.00449 2.37834 A35 2.00756 -0.00040 0.00000 0.00100 0.00096 2.00852 A36 1.87973 -0.00040 0.00000 0.00402 0.00421 1.88394 A37 2.16480 0.00013 0.00000 0.00015 -0.00109 2.16371 A38 2.23216 -0.00060 0.00000 0.00345 0.00225 2.23441 A39 1.88065 0.00724 0.00000 -0.01429 -0.01414 1.86651 A40 1.81589 0.00741 0.00000 -0.03202 -0.03144 1.78446 A41 1.47554 -0.00529 0.00000 -0.04083 -0.04064 1.43490 A42 1.83372 -0.00275 0.00000 0.01270 0.01194 1.84565 A43 2.17684 -0.00039 0.00000 0.00679 0.00518 2.18202 A44 2.16974 -0.00078 0.00000 0.02367 0.02137 2.19111 A45 1.90620 0.00142 0.00000 -0.00324 -0.00281 1.90339 A46 2.33123 -0.00034 0.00000 0.00213 0.00191 2.33314 A47 2.04551 -0.00101 0.00000 0.00122 0.00100 2.04650 A48 1.88956 0.00117 0.00000 -0.00366 -0.00390 1.88566 A49 1.09095 -0.00378 0.00000 -0.01664 -0.01703 1.07392 A50 1.43589 0.00745 0.00000 0.03434 0.03500 1.47089 A51 1.46542 0.00573 0.00000 0.04451 0.04461 1.51002 D1 -0.73320 -0.01251 0.00000 0.06655 0.06675 -0.66645 D2 2.21642 0.00990 0.00000 0.11650 0.11769 2.33411 D3 0.94394 -0.00270 0.00000 0.08755 0.08791 1.03185 D4 2.63937 -0.00739 0.00000 0.01466 0.01457 2.65394 D5 -0.69420 0.01502 0.00000 0.06461 0.06551 -0.62869 D6 -1.96667 0.00241 0.00000 0.03566 0.03572 -1.93095 D7 0.38147 0.01455 0.00000 -0.05858 -0.05849 0.32299 D8 -2.88575 0.00798 0.00000 -0.04812 -0.04825 -2.93400 D9 -3.00031 0.00931 0.00000 -0.00538 -0.00483 -3.00514 D10 0.01565 0.00274 0.00000 0.00508 0.00541 0.02106 D11 0.43195 -0.00208 0.00000 -0.01214 -0.01279 0.41916 D12 3.06853 0.02163 0.00000 0.11130 0.11374 -3.10091 D13 1.86883 0.01264 0.00000 0.01975 0.01924 1.88808 D14 -0.72982 0.00292 0.00000 -0.04123 -0.04090 -0.77072 D15 -2.50258 -0.02710 0.00000 -0.07046 -0.07096 -2.57354 D16 0.13400 -0.00340 0.00000 0.05299 0.05557 0.18957 D17 -1.06570 -0.01239 0.00000 -0.03857 -0.03892 -1.10462 D18 2.61883 -0.02210 0.00000 -0.09955 -0.09907 2.51976 D19 -1.17125 -0.01177 0.00000 -0.02759 -0.02864 -1.19990 D20 1.46533 0.01193 0.00000 0.09585 0.09789 1.56322 D21 0.26563 0.00294 0.00000 0.00429 0.00339 0.26902 D22 -2.33303 -0.00677 0.00000 -0.05668 -0.05675 -2.38977 D23 0.15722 0.01330 0.00000 -0.03930 -0.03930 0.11792 D24 2.86022 0.00538 0.00000 0.05509 0.05507 2.91529 D25 -1.65659 0.00608 0.00000 0.00775 0.00738 -1.64921 D26 -2.45933 -0.01216 0.00000 -0.18217 -0.18119 -2.64052 D27 0.24367 -0.02008 0.00000 -0.08779 -0.08682 0.15686 D28 2.01005 -0.01938 0.00000 -0.13512 -0.13451 1.87554 D29 -1.54573 0.01072 0.00000 -0.05663 -0.05643 -1.60217 D30 1.15727 0.00280 0.00000 0.03776 0.03793 1.19520 D31 2.92365 0.00350 0.00000 -0.00957 -0.00976 2.91389 D32 2.35894 0.00455 0.00000 -0.06604 -0.06570 2.29325 D33 -1.22124 -0.00337 0.00000 0.02835 0.02867 -1.19257 D34 0.54514 -0.00267 0.00000 -0.01899 -0.01902 0.52612 D35 2.17619 0.00223 0.00000 0.02294 0.02139 2.19758 D36 0.65444 -0.00085 0.00000 -0.01165 -0.01258 0.64186 D37 0.56345 0.00212 0.00000 -0.01288 -0.01273 0.55072 D38 -0.95830 -0.00096 0.00000 -0.04747 -0.04670 -1.00500 D39 -1.54387 -0.00955 0.00000 -0.07496 -0.07209 -1.61596 D40 -3.06562 -0.01262 0.00000 -0.10955 -0.10605 3.11151 D41 -0.33854 -0.00333 0.00000 -0.03515 -0.03649 -0.37503 D42 -1.86028 -0.00641 0.00000 -0.06974 -0.07046 -1.93074 D43 -0.51836 -0.01403 0.00000 0.04673 0.04711 -0.47125 D44 2.86597 -0.00933 0.00000 0.03580 0.03598 2.90195 D45 3.08691 -0.00504 0.00000 -0.05211 -0.05216 3.03475 D46 0.18805 -0.00034 0.00000 -0.06304 -0.06329 0.12476 D47 1.23627 -0.00541 0.00000 0.01029 0.01044 1.24671 D48 -1.66259 -0.00071 0.00000 -0.00064 -0.00068 -1.66328 D49 1.25966 0.00601 0.00000 -0.01778 -0.01862 1.24104 D50 -2.31796 -0.00146 0.00000 0.07295 0.07305 -2.24491 D51 -0.45423 0.00130 0.00000 0.01345 0.01357 -0.44066 D52 1.03069 0.00106 0.00000 -0.01244 -0.01264 1.01806 D53 2.97124 0.00408 0.00000 -0.01791 -0.01795 2.95329 D54 -1.14690 0.00242 0.00000 -0.00488 -0.00486 -1.15176 D55 -1.09839 -0.00164 0.00000 -0.00898 -0.00925 -1.10764 D56 0.84216 0.00138 0.00000 -0.01445 -0.01456 0.82760 D57 3.00721 -0.00028 0.00000 -0.00142 -0.00148 3.00573 D58 3.04273 -0.00143 0.00000 -0.00598 -0.00635 3.03638 D59 -1.29991 0.00159 0.00000 -0.01145 -0.01166 -1.31157 D60 0.86514 -0.00008 0.00000 0.00158 0.00143 0.86657 D61 0.24039 -0.00149 0.00000 0.00463 0.00441 0.24480 D62 -2.77668 0.00507 0.00000 -0.00704 -0.00693 -2.78361 D63 3.13595 -0.00623 0.00000 0.01826 0.01807 -3.12916 D64 0.11888 0.00033 0.00000 0.00659 0.00673 0.12561 D65 -0.72037 -0.00254 0.00000 0.02244 0.02171 -0.69866 D66 0.75285 0.00314 0.00000 0.03930 0.03852 0.79137 D67 0.06003 -0.00107 0.00000 -0.00735 -0.00713 0.05291 D68 -2.96770 0.00647 0.00000 -0.07416 -0.07374 -3.04144 D69 -3.08536 -0.00278 0.00000 -0.01659 -0.01667 -3.10203 D70 0.17009 0.00475 0.00000 -0.08340 -0.08329 0.08680 D71 0.04341 0.00150 0.00000 -0.00872 -0.00888 0.03453 D72 -3.09527 0.00281 0.00000 -0.00165 -0.00160 -3.09688 D73 1.79838 0.01034 0.00000 -0.01809 -0.01771 1.78067 D74 -0.13001 0.00027 0.00000 0.01817 0.01815 -0.11186 D75 -2.81345 0.00870 0.00000 -0.07803 -0.07771 -2.89116 D76 -1.46281 0.00249 0.00000 0.05181 0.05215 -1.41066 D77 2.89199 -0.00759 0.00000 0.08807 0.08801 2.98000 D78 0.20854 0.00084 0.00000 -0.00813 -0.00785 0.20069 D79 -1.81357 -0.00923 0.00000 -0.00072 -0.00083 -1.81441 D80 1.30265 -0.00551 0.00000 0.00524 0.00487 1.30753 D81 0.16092 0.00067 0.00000 -0.02440 -0.02443 0.13650 D82 -3.00604 0.00438 0.00000 -0.01844 -0.01872 -3.02476 D83 2.84677 -0.00758 0.00000 0.06560 0.06659 2.91336 D84 -0.32019 -0.00387 0.00000 0.07156 0.07230 -0.24790 D85 0.66735 -0.00391 0.00000 -0.01845 -0.01779 0.64956 D86 -0.43206 0.00084 0.00000 0.00444 0.00449 -0.42756 D87 -1.21492 -0.00902 0.00000 0.02666 0.02720 -1.18772 D88 -2.31433 -0.00427 0.00000 0.04956 0.04948 -2.26485 D89 2.47013 0.00143 0.00000 -0.08349 -0.08368 2.38645 D90 1.37072 0.00618 0.00000 -0.06060 -0.06140 1.30932 D91 -0.12642 -0.00175 0.00000 0.02172 0.02162 -0.10480 D92 3.03584 -0.00478 0.00000 0.01684 0.01695 3.05279 Item Value Threshold Converged? Maximum Force 0.027100 0.000450 NO RMS Force 0.007430 0.000300 NO Maximum Displacement 0.167700 0.001800 NO RMS Displacement 0.028643 0.001200 NO Predicted change in Energy=-2.088396D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416824 -1.198325 2.069483 2 6 0 0.838843 -0.602497 2.548171 3 6 0 0.999391 0.867059 2.348400 4 6 0 -0.330959 1.573051 2.229287 5 6 0 -1.537316 0.882894 2.447896 6 6 0 -1.592614 -0.495739 2.218969 7 1 0 1.933367 1.395422 2.645216 8 1 0 1.529514 -1.221287 3.140493 9 1 0 0.376424 -0.545664 3.653295 10 1 0 -0.402267 -2.254286 1.764084 11 1 0 -0.284644 2.679028 2.305390 12 1 0 -2.469708 1.452373 2.580542 13 1 0 -2.570055 -0.976793 2.055195 14 1 0 0.884006 1.285346 3.502699 15 6 0 -1.571092 -0.324850 -0.359534 16 6 0 -0.230855 0.125581 0.041397 17 6 0 -0.318232 1.494274 0.395157 18 6 0 -1.716522 1.916135 0.048750 19 8 0 -2.456533 0.787562 -0.316601 20 1 0 0.655000 -0.502074 0.009986 21 1 0 0.537677 2.167357 0.520825 22 8 0 -2.296738 2.991010 0.044396 23 8 0 -2.079198 -1.378212 -0.716035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469984 0.000000 3 C 2.519776 1.491737 0.000000 4 C 2.777307 2.490609 1.510776 0.000000 5 C 2.393777 2.804028 2.538706 1.406912 0.000000 6 C 1.377844 2.455963 2.931290 2.423174 1.398605 7 H 3.547167 2.280149 1.113364 2.309052 3.513866 8 H 2.221672 1.100352 2.295568 3.478503 3.783215 9 H 1.887769 1.199317 2.021540 2.648989 2.675101 10 H 1.099333 2.209876 3.471148 3.856165 3.405559 11 H 3.886771 3.477007 2.221222 1.109560 2.194445 12 H 3.391418 3.894875 3.525780 2.170758 1.100571 13 H 2.164644 3.464637 4.028238 3.397876 2.163147 14 H 3.148792 2.115919 1.233160 1.783393 2.671586 15 C 2.827616 3.786769 3.919303 3.441213 3.056378 16 C 2.429083 2.821040 2.717639 2.625272 2.841056 17 C 3.172251 3.220364 2.438173 1.835866 2.464485 18 C 3.933501 4.372699 3.710139 2.606191 2.618320 19 O 3.714506 4.582432 4.364855 3.408313 2.914874 20 H 2.423860 2.546815 2.731540 3.194301 3.559184 21 H 3.825863 3.445710 2.289974 2.006631 3.109507 22 O 5.018524 5.386469 4.547974 3.263226 3.285983 23 O 3.248839 4.446542 4.889756 4.521196 3.926410 6 7 8 9 10 6 C 0.000000 7 H 4.023769 0.000000 8 H 3.335163 2.693615 0.000000 9 H 2.436574 2.684792 1.431450 0.000000 10 H 2.171712 4.421758 2.587155 2.663620 0.000000 11 H 3.434735 2.585092 4.381898 3.557035 4.964316 12 H 2.166834 4.403918 4.843117 3.639151 4.322064 13 H 1.101647 5.124094 4.247837 3.379576 2.532990 14 H 3.309664 1.359615 2.613634 1.906021 4.148045 15 C 2.584249 4.926367 4.761045 4.465912 3.098165 16 C 2.642394 3.616107 3.810164 3.723596 2.942924 17 C 2.985045 3.184688 4.280807 3.906323 3.991582 18 C 3.246897 4.509375 5.471658 4.840828 4.697025 19 O 2.970241 5.330391 5.645843 5.056007 4.219253 20 H 3.151415 3.489864 3.328981 3.654204 2.695351 21 H 3.809713 2.656477 4.396511 4.147149 4.688295 22 O 4.169170 5.215741 6.478385 5.716468 5.836050 23 O 3.103187 5.923828 5.283961 5.080774 3.119390 11 12 13 14 15 11 H 0.000000 12 H 2.520892 0.000000 13 H 4.318649 2.487350 0.000000 14 H 2.177531 3.482193 4.375280 0.000000 15 C 4.216640 3.551067 2.693301 4.851503 0.000000 16 C 3.413013 3.635945 3.277570 3.816881 1.469649 17 C 2.248058 3.067004 3.732641 3.338539 2.334187 18 C 2.779336 2.681853 3.622619 4.369257 2.282511 19 O 3.894815 2.972471 2.958252 5.098435 1.422431 20 H 4.033761 4.493487 3.848274 3.930186 2.263501 21 H 2.030441 3.714565 4.679526 3.128811 3.381277 22 O 3.042688 2.971423 4.456622 4.998628 3.418282 23 O 5.367554 4.362583 2.842849 5.802830 1.222635 16 17 18 19 20 16 C 0.000000 17 C 1.416369 0.000000 18 C 2.326659 1.501059 0.000000 19 O 2.349473 2.361858 1.398132 0.000000 20 H 1.086129 2.254095 3.387233 3.384000 0.000000 21 H 2.233684 1.096089 2.316760 3.401530 2.720401 22 O 3.532501 2.505542 1.221486 2.238534 4.573355 23 O 2.500293 3.547806 3.401345 2.234392 2.961513 21 22 23 21 H 0.000000 22 O 2.989866 0.000000 23 O 4.576999 4.440234 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 -1.593989 1.264741 0.351394 2 6 0 -2.545453 0.368567 -0.321245 3 6 0 -2.053679 -1.000297 -0.652379 4 6 0 -0.911115 -1.425007 0.240153 5 6 0 -0.515816 -0.633258 1.333896 6 6 0 -0.741259 0.746680 1.301614 7 1 0 -2.693096 -1.732005 -1.195820 8 1 0 -3.593443 0.687166 -0.426049 9 1 0 -3.021790 0.094097 0.744649 10 1 0 -1.710135 2.347245 0.198978 11 1 0 -0.654988 -2.503640 0.194646 12 1 0 0.154145 -1.059561 2.095917 13 1 0 -0.154479 1.404929 1.961934 14 1 0 -2.673433 -1.687236 0.162915 15 6 0 1.131840 1.269048 -0.400435 16 6 0 0.137585 0.518155 -1.179849 17 6 0 0.361379 -0.862673 -0.957738 18 6 0 1.621352 -0.945801 -0.146113 19 8 0 2.002622 0.343250 0.238273 20 1 0 -0.592829 0.980211 -1.837629 21 1 0 -0.062504 -1.673632 -1.561128 22 8 0 2.321276 -1.872480 0.232569 23 8 0 1.383288 2.446917 -0.190117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3006600 0.9248315 0.6854018 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.6972140347 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002069 0.002368 0.001613 Ang= -0.40 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) = 0.126725068524 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0027 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 0.007020991 -0.004951640 -0.035696078 2 6 -0.042269013 0.012654608 0.067944265 3 6 -0.022849192 0.016826530 0.113726858 4 6 0.002514611 -0.004246082 -0.029682700 5 6 0.000754370 0.010227503 0.010485763 6 6 -0.004435679 -0.005371823 0.005371230 7 1 0.020685746 0.000102101 -0.054096876 8 1 0.038658952 -0.015167424 -0.037352632 9 1 -0.002637582 0.003415114 0.006695745 10 1 -0.001306960 -0.000411519 -0.001158753 11 1 -0.003521832 0.000339141 0.011106972 12 1 0.000180811 0.000718173 0.002358775 13 1 -0.000161952 -0.001359801 0.001935653 14 1 0.005469185 -0.014312295 0.009018442 15 6 -0.000383944 0.001913143 -0.009597082 16 6 -0.001181763 0.000292976 0.001178831 17 6 -0.002654145 -0.015065064 -0.018028214 18 6 0.001187576 0.004624350 -0.005405777 19 8 -0.000108267 -0.000636481 -0.004193564 20 1 0.001626776 0.001152363 -0.006145558 21 1 0.003918907 0.009320048 -0.028246400 22 8 -0.000513437 -0.000222125 0.000148046 23 8 0.000005841 0.000158203 -0.000366946 ------------------------------------------------------------------- Cartesian Forces: Max 0.113726858 RMS 0.021374125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035591901 RMS 0.007281274 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04824 0.00006 0.00308 0.00711 0.00809 Eigenvalues --- 0.01121 0.01380 0.01517 0.01643 0.02035 Eigenvalues --- 0.02127 0.02406 0.02707 0.02942 0.03170 Eigenvalues --- 0.03244 0.03498 0.03882 0.04523 0.04646 Eigenvalues --- 0.04923 0.05202 0.06603 0.07935 0.08146 Eigenvalues --- 0.09528 0.10502 0.10927 0.11159 0.11335 Eigenvalues --- 0.11828 0.13331 0.13605 0.15253 0.17131 Eigenvalues --- 0.18348 0.19549 0.22735 0.25011 0.25686 Eigenvalues --- 0.29556 0.30117 0.30942 0.32383 0.33918 Eigenvalues --- 0.34818 0.35907 0.36064 0.36421 0.36917 Eigenvalues --- 0.37750 0.39605 0.41535 0.41775 0.46198 Eigenvalues --- 0.50056 0.54071 0.70469 0.76833 0.82485 Eigenvalues --- 1.18324 1.20146 1.58240 Eigenvectors required to have negative eigenvalues: R13 D7 D75 D43 D23 1 -0.39775 0.20897 0.20255 -0.19151 0.19021 D1 D77 D83 D89 D84 1 -0.18961 -0.18710 -0.17975 0.16414 -0.16321 RFO step: Lambda0=8.863897914D-04 Lambda=-7.41675392D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.03397934 RMS(Int)= 0.00217036 Iteration 2 RMS(Cart)= 0.00189424 RMS(Int)= 0.00124202 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00124201 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00124201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77787 0.01020 0.00000 0.00979 0.01031 2.78817 R2 2.60375 0.00502 0.00000 -0.00884 -0.00989 2.59386 R3 2.07744 0.00070 0.00000 -0.00013 -0.00013 2.07731 R4 2.81897 0.00341 0.00000 0.00171 0.00227 2.82124 R5 2.07936 0.01269 0.00000 0.01400 0.01400 2.09337 R6 2.26638 0.00735 0.00000 -0.01397 -0.01397 2.25241 R7 2.85495 0.00635 0.00000 -0.02194 -0.02259 2.83236 R8 2.10395 0.00298 0.00000 -0.00382 -0.00382 2.10013 R9 2.33033 0.00308 0.00000 -0.02205 -0.02205 2.30829 R10 4.32742 0.02266 0.00000 0.11675 0.11655 4.44397 R11 2.65868 0.00115 0.00000 -0.02088 -0.02060 2.63808 R12 2.09676 0.00018 0.00000 -0.00662 -0.00704 2.08972 R13 3.46928 0.03559 0.00000 0.14842 0.14903 3.61832 R14 2.64298 0.00843 0.00000 0.02391 0.02283 2.66581 R15 2.07978 0.00050 0.00000 0.00020 0.00020 2.07998 R16 2.08181 0.00045 0.00000 -0.00043 -0.00043 2.08138 R17 3.83698 0.00802 0.00000 0.06746 0.06840 3.90538 R18 2.77723 0.00247 0.00000 0.00836 0.00836 2.78559 R19 2.68801 -0.00092 0.00000 -0.00282 -0.00282 2.68518 R20 2.31045 -0.00003 0.00000 -0.00188 -0.00188 2.30857 R21 2.67655 0.00124 0.00000 -0.02465 -0.02465 2.65190 R22 2.05249 0.00084 0.00000 0.00155 0.00155 2.05404 R23 2.83659 0.00329 0.00000 -0.00775 -0.00775 2.82885 R24 2.07131 0.00027 0.00000 -0.00546 -0.00566 2.06564 R25 2.64209 0.00102 0.00000 0.00375 0.00375 2.64584 R26 2.30827 0.00005 0.00000 -0.00075 -0.00075 2.30752 A1 2.07936 -0.00186 0.00000 -0.01347 -0.01195 2.06741 A2 2.05838 0.00116 0.00000 0.00785 0.00692 2.06529 A3 2.13086 0.00026 0.00000 0.00633 0.00586 2.13672 A4 2.03491 -0.00262 0.00000 -0.01149 -0.01295 2.02195 A5 2.07547 0.00676 0.00000 0.05272 0.04856 2.12403 A6 1.56072 0.00651 0.00000 0.03603 0.03642 1.59713 A7 2.16341 -0.00135 0.00000 -0.02211 -0.02622 2.13719 A8 1.68929 0.00291 0.00000 0.03157 0.03224 1.72153 A9 1.34143 0.01003 0.00000 0.06546 0.06553 1.40696 A10 1.95643 0.00030 0.00000 0.01140 0.01101 1.96744 A11 2.12010 0.00387 0.00000 0.04334 0.03551 2.15561 A12 1.77086 -0.00581 0.00000 -0.01990 -0.02075 1.75011 A13 2.27124 -0.00346 0.00000 -0.04275 -0.04264 2.22859 A14 2.13880 0.00330 0.00000 0.00512 0.00002 2.13882 A15 1.40291 0.01322 0.00000 0.06975 0.07008 1.47298 A16 1.04047 -0.00173 0.00000 0.00191 0.00196 1.04244 A17 1.23235 0.00984 0.00000 0.08463 0.08708 1.31943 A18 1.68347 -0.00915 0.00000 -0.08170 -0.08211 1.60136 A19 2.13598 0.01224 0.00000 0.08580 0.08563 2.22161 A20 2.11013 0.00074 0.00000 -0.00638 -0.00587 2.10426 A21 2.00825 -0.00330 0.00000 0.00196 0.00173 2.00998 A22 1.62343 0.00498 0.00000 0.01423 0.01387 1.63730 A23 2.11075 0.00026 0.00000 0.00837 0.00795 2.11870 A24 1.71139 0.00544 0.00000 -0.01162 -0.01106 1.70033 A25 1.68203 -0.00412 0.00000 -0.01351 -0.01347 1.66856 A26 2.08519 -0.00235 0.00000 -0.00238 -0.00249 2.08271 A27 2.08440 0.00076 0.00000 0.00435 0.00440 2.08880 A28 2.09011 0.00120 0.00000 -0.00495 -0.00496 2.08515 A29 2.07905 -0.00054 0.00000 -0.00146 -0.00280 2.07625 A30 2.11572 -0.00037 0.00000 0.00367 0.00415 2.11986 A31 2.08271 0.00044 0.00000 -0.00496 -0.00456 2.07815 A32 1.27180 0.00327 0.00000 0.01712 0.01724 1.28904 A33 1.89626 0.00025 0.00000 -0.00207 -0.00209 1.89417 A34 2.37834 0.00000 0.00000 -0.00110 -0.00109 2.37725 A35 2.00852 -0.00027 0.00000 0.00318 0.00319 2.01171 A36 1.88394 0.00123 0.00000 -0.00049 -0.00051 1.88343 A37 2.16371 -0.00107 0.00000 -0.00322 -0.00321 2.16050 A38 2.23441 -0.00043 0.00000 0.00363 0.00364 2.23806 A39 1.86651 0.01058 0.00000 0.00459 0.00467 1.87118 A40 1.78446 0.00720 0.00000 -0.00422 -0.00438 1.78007 A41 1.43490 -0.00882 0.00000 -0.01715 -0.01712 1.41777 A42 1.84565 -0.00274 0.00000 0.00912 0.00912 1.85477 A43 2.18202 0.00026 0.00000 -0.00228 -0.00229 2.17973 A44 2.19111 -0.00029 0.00000 -0.00017 -0.00034 2.19077 A45 1.90339 0.00174 0.00000 -0.00231 -0.00233 1.90106 A46 2.33314 -0.00035 0.00000 0.00462 0.00461 2.33775 A47 2.04650 -0.00134 0.00000 -0.00215 -0.00216 2.04434 A48 1.88566 -0.00073 0.00000 -0.00239 -0.00241 1.88325 A49 1.07392 -0.00441 0.00000 -0.03458 -0.03415 1.03977 A50 1.47089 0.01161 0.00000 0.01560 0.01597 1.48686 A51 1.51002 0.00910 0.00000 0.02459 0.02460 1.53462 D1 -0.66645 -0.00852 0.00000 -0.03314 -0.03332 -0.69977 D2 2.33411 0.01211 0.00000 0.10742 0.11196 2.44607 D3 1.03185 -0.00212 0.00000 0.01971 0.01983 1.05168 D4 2.65394 -0.00589 0.00000 -0.03810 -0.03904 2.61490 D5 -0.62869 0.01474 0.00000 0.10246 0.10624 -0.52245 D6 -1.93095 0.00051 0.00000 0.01475 0.01412 -1.91683 D7 0.32299 0.01014 0.00000 0.04254 0.04344 0.36642 D8 -2.93400 0.00548 0.00000 0.01452 0.01436 -2.91963 D9 -3.00514 0.00748 0.00000 0.04776 0.04941 -2.95573 D10 0.02106 0.00282 0.00000 0.01974 0.02033 0.04140 D11 0.41916 -0.00117 0.00000 0.00059 -0.00040 0.41875 D12 -3.10091 0.01938 0.00000 0.16023 0.16219 -2.93872 D13 1.88808 0.01105 0.00000 0.07086 0.06978 1.95786 D14 -0.77072 0.00122 0.00000 -0.00616 -0.00546 -0.77618 D15 -2.57354 -0.02366 0.00000 -0.15452 -0.15357 -2.72712 D16 0.18957 -0.00311 0.00000 0.00512 0.00902 0.19859 D17 -1.10462 -0.01143 0.00000 -0.08424 -0.08339 -1.18801 D18 2.51976 -0.02127 0.00000 -0.16127 -0.15863 2.36113 D19 -1.19990 -0.00961 0.00000 -0.05439 -0.05551 -1.25541 D20 1.56322 0.01094 0.00000 0.10525 0.10708 1.67030 D21 0.26902 0.00261 0.00000 0.01589 0.01467 0.28370 D22 -2.38977 -0.00722 0.00000 -0.06113 -0.06057 -2.45034 D23 0.11792 0.00998 0.00000 0.03174 0.03219 0.15011 D24 2.91529 0.00294 0.00000 0.04563 0.04575 2.96104 D25 -1.64921 0.00035 0.00000 0.03770 0.03769 -1.61152 D26 -2.64052 -0.01096 0.00000 -0.13946 -0.13746 -2.77798 D27 0.15686 -0.01800 0.00000 -0.12557 -0.12390 0.03295 D28 1.87554 -0.02058 0.00000 -0.13349 -0.13197 1.74358 D29 -1.60217 0.01123 0.00000 0.02773 0.02768 -1.57449 D30 1.19520 0.00419 0.00000 0.04161 0.04124 1.23644 D31 2.91389 0.00160 0.00000 0.03369 0.03318 2.94707 D32 2.29325 0.00567 0.00000 -0.02272 -0.02196 2.27129 D33 -1.19257 -0.00136 0.00000 -0.00883 -0.00840 -1.20097 D34 0.52612 -0.00395 0.00000 -0.01676 -0.01646 0.50966 D35 2.19758 0.00237 0.00000 0.04036 0.03894 2.23652 D36 0.64186 -0.00214 0.00000 0.01755 0.01654 0.65840 D37 0.55072 0.00152 0.00000 0.00037 0.00045 0.55117 D38 -1.00500 -0.00299 0.00000 -0.02244 -0.02195 -1.02695 D39 -1.61596 -0.00863 0.00000 -0.05682 -0.05388 -1.66984 D40 3.11151 -0.01315 0.00000 -0.07963 -0.07628 3.03523 D41 -0.37503 -0.00391 0.00000 -0.01623 -0.01772 -0.39274 D42 -1.93074 -0.00842 0.00000 -0.03905 -0.04011 -1.97086 D43 -0.47125 -0.00959 0.00000 -0.02925 -0.02935 -0.50060 D44 2.90195 -0.00786 0.00000 -0.01416 -0.01433 2.88762 D45 3.03475 -0.00145 0.00000 -0.04246 -0.04231 2.99244 D46 0.12476 0.00028 0.00000 -0.02737 -0.02729 0.09747 D47 1.24671 -0.00009 0.00000 -0.02110 -0.02113 1.22558 D48 -1.66328 0.00163 0.00000 -0.00600 -0.00611 -1.66939 D49 1.24104 0.00487 0.00000 0.02557 0.02497 1.26601 D50 -2.24491 -0.00207 0.00000 0.03630 0.03567 -2.20924 D51 -0.44066 0.00184 0.00000 0.01589 0.01574 -0.42493 D52 1.01806 0.00167 0.00000 -0.01641 -0.01614 1.00192 D53 2.95329 0.00528 0.00000 -0.00648 -0.00626 2.94703 D54 -1.15176 0.00338 0.00000 -0.00949 -0.00923 -1.16099 D55 -1.10764 -0.00089 0.00000 -0.01099 -0.01116 -1.11880 D56 0.82760 0.00272 0.00000 -0.00106 -0.00129 0.82631 D57 3.00573 0.00082 0.00000 -0.00407 -0.00425 3.00148 D58 3.03638 -0.00139 0.00000 -0.01382 -0.01394 3.02244 D59 -1.31157 0.00222 0.00000 -0.00389 -0.00407 -1.31563 D60 0.86657 0.00032 0.00000 -0.00690 -0.00703 0.85953 D61 0.24480 -0.00148 0.00000 -0.00998 -0.01069 0.23411 D62 -2.78361 0.00314 0.00000 0.01693 0.01710 -2.76652 D63 -3.12916 -0.00328 0.00000 -0.02388 -0.02442 3.12960 D64 0.12561 0.00135 0.00000 0.00303 0.00336 0.12897 D65 -0.69866 -0.00218 0.00000 0.00678 0.00655 -0.69211 D66 0.79137 0.00620 0.00000 0.01187 0.01121 0.80258 D67 0.05291 -0.00010 0.00000 -0.00573 -0.00572 0.04719 D68 -3.04144 0.00556 0.00000 -0.00428 -0.00428 -3.04572 D69 -3.10203 -0.00208 0.00000 -0.00441 -0.00440 -3.10644 D70 0.08680 0.00359 0.00000 -0.00296 -0.00296 0.08384 D71 0.03453 0.00129 0.00000 -0.00258 -0.00258 0.03194 D72 -3.09688 0.00279 0.00000 -0.00356 -0.00356 -3.10044 D73 1.78067 0.01033 0.00000 0.01146 0.01139 1.79206 D74 -0.11186 -0.00081 0.00000 0.01057 0.01059 -0.10127 D75 -2.89116 0.00681 0.00000 -0.00773 -0.00769 -2.89886 D76 -1.41066 0.00434 0.00000 0.00968 0.00962 -1.40104 D77 2.98000 -0.00679 0.00000 0.00879 0.00882 2.98881 D78 0.20069 0.00082 0.00000 -0.00951 -0.00947 0.19123 D79 -1.81441 -0.01173 0.00000 -0.01897 -0.01902 -1.83343 D80 1.30753 -0.00799 0.00000 -0.00813 -0.00816 1.29936 D81 0.13650 0.00171 0.00000 -0.01244 -0.01247 0.12403 D82 -3.02476 0.00546 0.00000 -0.00159 -0.00161 -3.02637 D83 2.91336 -0.00580 0.00000 0.00543 0.00546 2.91881 D84 -0.24790 -0.00206 0.00000 0.01627 0.01631 -0.23158 D85 0.64956 -0.00451 0.00000 -0.02487 -0.02426 0.62530 D86 -0.42756 0.00083 0.00000 0.01212 0.01203 -0.41553 D87 -1.18772 -0.01138 0.00000 -0.01855 -0.01815 -1.20587 D88 -2.26485 -0.00603 0.00000 0.01844 0.01814 -2.24670 D89 2.38645 -0.00185 0.00000 -0.04208 -0.04162 2.34483 D90 1.30932 0.00350 0.00000 -0.00510 -0.00533 1.30399 D91 -0.10480 -0.00196 0.00000 0.00993 0.00988 -0.09492 D92 3.05279 -0.00501 0.00000 0.00102 0.00101 3.05380 Item Value Threshold Converged? Maximum Force 0.035592 0.000450 NO RMS Force 0.007281 0.000300 NO Maximum Displacement 0.149392 0.001800 NO RMS Displacement 0.034130 0.001200 NO Predicted change in Energy=-4.200203D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430127 -1.177725 2.068540 2 6 0 0.819638 -0.596877 2.595438 3 6 0 0.977552 0.877128 2.418705 4 6 0 -0.334599 1.586687 2.272918 5 6 0 -1.535968 0.908405 2.486202 6 6 0 -1.599188 -0.479217 2.240138 7 1 0 1.933049 1.417101 2.593444 8 1 0 1.590459 -1.222593 3.086815 9 1 0 0.389002 -0.598763 3.706847 10 1 0 -0.411339 -2.215838 1.707498 11 1 0 -0.280081 2.690208 2.319111 12 1 0 -2.468645 1.478782 2.613764 13 1 0 -2.579898 -0.946267 2.057938 14 1 0 0.910675 1.244399 3.581754 15 6 0 -1.570801 -0.338980 -0.386840 16 6 0 -0.231262 0.120483 0.022324 17 6 0 -0.325784 1.478983 0.361239 18 6 0 -1.720979 1.900391 0.019568 19 8 0 -2.458768 0.769773 -0.351504 20 1 0 0.655888 -0.507170 0.000440 21 1 0 0.526052 2.150958 0.494188 22 8 0 -2.304021 2.973260 0.011063 23 8 0 -2.070193 -1.395762 -0.742126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475438 0.000000 3 C 2.515273 1.492938 0.000000 4 C 2.773601 2.490829 1.498822 0.000000 5 C 2.397762 2.797621 2.514621 1.396010 0.000000 6 C 1.372611 2.447611 2.917387 2.422441 1.410687 7 H 3.548697 2.301260 1.111341 2.296459 3.507757 8 H 2.263109 1.107762 2.287106 3.501475 3.830983 9 H 1.920994 1.191924 2.045473 2.712184 2.732589 10 H 1.099265 2.219183 3.464285 3.845098 3.410581 11 H 3.878944 3.477164 2.208805 1.105833 2.186320 12 H 3.392617 3.888638 3.503757 2.163787 1.100676 13 H 2.162221 3.459454 4.013773 3.391672 2.170946 14 H 3.155035 2.090790 1.221492 1.838728 2.701701 15 C 2.834347 3.830756 3.980465 3.508660 3.132340 16 C 2.431438 2.870524 2.788617 2.688048 2.897201 17 C 3.159725 3.257734 2.508801 1.914731 2.511090 18 C 3.916552 4.396155 3.752998 2.664215 2.665061 19 O 3.710087 4.615208 4.415187 3.473764 2.987199 20 H 2.430249 2.601706 2.804952 3.244912 3.603762 21 H 3.804338 3.471604 2.351650 2.054994 3.124738 22 O 4.997536 5.402047 4.578125 3.304118 3.313585 23 O 3.261472 4.486499 4.944252 4.582333 4.002085 6 7 8 9 10 6 C 0.000000 7 H 4.024618 0.000000 8 H 3.382797 2.707170 0.000000 9 H 2.473545 2.772627 1.488993 0.000000 10 H 2.170378 4.413536 2.626070 2.693115 0.000000 11 H 3.433881 2.567880 4.404350 3.631916 4.945764 12 H 2.174698 4.402174 4.898727 3.698266 4.324817 13 H 1.101420 5.122399 4.304279 3.413800 2.537177 14 H 3.327190 1.432421 2.606361 1.919645 4.151360 15 C 2.630872 4.923706 4.779185 4.546052 3.041907 16 C 2.673867 3.602238 3.809675 3.804964 2.886284 17 C 2.997727 3.176303 4.289437 4.002630 3.933375 18 C 3.257039 4.495590 5.488775 4.928876 4.637629 19 O 3.002577 5.327271 5.673429 5.143238 4.164773 20 H 3.178427 3.472410 3.303175 3.717132 2.640562 21 H 3.805628 2.631551 4.385831 4.230948 4.628145 22 O 4.169553 5.200297 6.498646 5.802633 5.778138 23 O 3.155282 5.921501 5.300108 5.145504 3.070013 11 12 13 14 15 11 H 0.000000 12 H 2.518767 0.000000 13 H 4.310606 2.490418 0.000000 14 H 2.258879 3.523031 4.393761 0.000000 15 C 4.261937 3.621326 2.713671 4.941108 0.000000 16 C 3.446897 3.683262 3.285996 3.903428 1.474071 17 C 2.302698 3.108975 3.720438 3.457684 2.326946 18 C 2.826286 2.732510 3.605018 4.477175 2.280899 19 O 3.945496 3.048870 2.960553 5.200859 1.420939 20 H 4.059002 4.531685 3.859587 3.994836 2.266366 21 H 2.066636 3.729964 4.656720 3.240809 3.372357 22 O 3.082781 3.005764 4.430406 5.106179 3.415680 23 O 5.410252 4.436639 2.881354 5.878091 1.221642 16 17 18 19 20 16 C 0.000000 17 C 1.403325 0.000000 18 C 2.321063 1.496960 0.000000 19 O 2.350129 2.358093 1.400116 0.000000 20 H 1.086951 2.244696 3.383224 3.384602 0.000000 21 H 2.217884 1.093092 2.310237 3.395883 2.706711 22 O 3.526300 2.503778 1.221089 2.238472 4.568869 23 O 2.503008 3.539002 3.400993 2.234529 2.961843 21 22 23 21 H 0.000000 22 O 2.986453 0.000000 23 O 4.565981 4.439631 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 -1.543750 1.292934 0.351690 2 6 0 -2.549428 0.443843 -0.315075 3 6 0 -2.113200 -0.945493 -0.644184 4 6 0 -0.992069 -1.422466 0.228758 5 6 0 -0.584519 -0.672955 1.333738 6 6 0 -0.747023 0.728233 1.316262 7 1 0 -2.688949 -1.629047 -1.304750 8 1 0 -3.562123 0.821964 -0.557167 9 1 0 -3.093538 0.219790 0.721470 10 1 0 -1.577225 2.377473 0.175511 11 1 0 -0.756202 -2.499571 0.144622 12 1 0 0.061545 -1.133689 2.096505 13 1 0 -0.130009 1.346927 1.986811 14 1 0 -2.820601 -1.582934 0.120863 15 6 0 1.194250 1.253383 -0.379958 16 6 0 0.185183 0.539037 -1.182690 17 6 0 0.370287 -0.837604 -0.982900 18 6 0 1.607172 -0.978163 -0.151485 19 8 0 2.027973 0.293834 0.255054 20 1 0 -0.525470 1.033818 -1.839674 21 1 0 -0.073862 -1.624043 -1.598607 22 8 0 2.272677 -1.930992 0.223053 23 8 0 1.474977 2.420260 -0.151922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929647 0.9088783 0.6765385 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0207477610 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.007803 0.004560 0.014707 Ang= -1.98 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) = 0.854962442684E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.0018 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 0.009936882 -0.004989982 -0.025934077 2 6 -0.033967180 0.003327602 0.063076415 3 6 -0.017329060 0.019595923 0.106439383 4 6 0.000273430 -0.004268385 -0.011415865 5 6 0.000775322 0.007317061 0.003225915 6 6 -0.002925043 -0.001511757 0.002651565 7 1 0.014349168 -0.003081412 -0.051580341 8 1 0.026879595 -0.009078501 -0.040045333 9 1 -0.001704729 0.003015947 0.002843514 10 1 -0.001058694 -0.000317595 0.000127565 11 1 -0.003358623 0.001506303 0.008607010 12 1 0.000021744 0.000104236 0.002386798 13 1 -0.000128726 -0.000991481 0.001893155 14 1 0.004361581 -0.011395465 0.003295791 15 6 -0.000621464 0.001476544 -0.006942470 16 6 -0.001542705 0.001685631 0.000991299 17 6 0.002161605 -0.015423767 -0.026617316 18 6 -0.000210780 0.004256528 -0.002759639 19 8 0.000025831 -0.000555936 -0.003868139 20 1 0.001046817 0.000711165 -0.004716126 21 1 0.003303811 0.008904211 -0.021437058 22 8 -0.000442795 -0.000139929 0.000200819 23 8 0.000154014 -0.000146942 -0.000422865 ------------------------------------------------------------------- Cartesian Forces: Max 0.106439383 RMS 0.019175384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034100742 RMS 0.006239220 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05138 0.00186 0.00311 0.00696 0.01019 Eigenvalues --- 0.01281 0.01389 0.01639 0.01790 0.02087 Eigenvalues --- 0.02189 0.02520 0.02699 0.02884 0.03144 Eigenvalues --- 0.03213 0.03403 0.03512 0.04302 0.04499 Eigenvalues --- 0.04898 0.05178 0.06425 0.07901 0.08115 Eigenvalues --- 0.09516 0.10460 0.10902 0.11110 0.11316 Eigenvalues --- 0.11778 0.13319 0.13535 0.15199 0.17118 Eigenvalues --- 0.18217 0.19515 0.22711 0.24974 0.25652 Eigenvalues --- 0.29531 0.30103 0.30930 0.32351 0.33917 Eigenvalues --- 0.34810 0.35894 0.36055 0.36421 0.36901 Eigenvalues --- 0.37731 0.39594 0.41515 0.41662 0.46163 Eigenvalues --- 0.49897 0.54042 0.70228 0.76817 0.82452 Eigenvalues --- 1.18322 1.20147 1.58173 Eigenvectors required to have negative eigenvalues: R13 D75 D7 D43 D77 1 -0.42096 0.19787 0.19655 -0.18198 -0.18075 D1 D23 D83 D26 D89 1 -0.18010 0.17925 -0.17674 0.16757 0.16633 RFO step: Lambda0=1.921374178D-03 Lambda=-6.14437038D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.04873100 RMS(Int)= 0.00344321 Iteration 2 RMS(Cart)= 0.00368765 RMS(Int)= 0.00169232 Iteration 3 RMS(Cart)= 0.00001797 RMS(Int)= 0.00169219 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00169219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78817 0.00430 0.00000 0.01004 0.01090 2.79907 R2 2.59386 0.00477 0.00000 0.01498 0.01344 2.60730 R3 2.07731 0.00024 0.00000 -0.00024 -0.00024 2.07707 R4 2.82124 0.00471 0.00000 0.01158 0.01301 2.83426 R5 2.09337 0.00607 0.00000 0.00566 0.00566 2.09903 R6 2.25241 0.00326 0.00000 -0.01801 -0.01801 2.23440 R7 2.83236 0.00513 0.00000 0.00122 0.00152 2.83388 R8 2.10013 0.00273 0.00000 -0.00570 -0.00570 2.09443 R9 2.30829 -0.00053 0.00000 -0.04064 -0.04064 2.26764 R10 4.44397 0.01994 0.00000 0.13161 0.13165 4.57562 R11 2.63808 0.00005 0.00000 0.00415 0.00409 2.64217 R12 2.08972 0.00074 0.00000 0.00051 0.00010 2.08982 R13 3.61832 0.03410 0.00000 0.05690 0.05697 3.67528 R14 2.66581 0.00570 0.00000 -0.01282 -0.01473 2.65108 R15 2.07998 0.00031 0.00000 -0.00042 -0.00042 2.07956 R16 2.08138 0.00022 0.00000 -0.00079 -0.00079 2.08059 R17 3.90538 0.00857 0.00000 0.07616 0.07698 3.98236 R18 2.78559 0.00203 0.00000 0.00540 0.00542 2.79102 R19 2.68518 -0.00085 0.00000 -0.00564 -0.00593 2.67926 R20 2.30857 0.00019 0.00000 -0.00092 -0.00092 2.30765 R21 2.65190 -0.00017 0.00000 0.00560 0.00592 2.65782 R22 2.05404 0.00054 0.00000 0.00203 0.00203 2.05607 R23 2.82885 0.00360 0.00000 0.00016 0.00031 2.82915 R24 2.06564 0.00065 0.00000 0.00147 0.00105 2.06670 R25 2.64584 0.00094 0.00000 0.00437 0.00416 2.64999 R26 2.30752 0.00009 0.00000 -0.00098 -0.00098 2.30655 A1 2.06741 -0.00171 0.00000 -0.01532 -0.01446 2.05295 A2 2.06529 0.00081 0.00000 0.00741 0.00650 2.07179 A3 2.13672 0.00068 0.00000 0.00217 0.00171 2.13843 A4 2.02195 -0.00141 0.00000 -0.02052 -0.02411 1.99785 A5 2.12403 0.00257 0.00000 0.03380 0.02438 2.14841 A6 1.59713 0.00533 0.00000 0.05106 0.05181 1.64895 A7 2.13719 -0.00123 0.00000 -0.01409 -0.02143 2.11576 A8 1.72153 0.00164 0.00000 0.04204 0.04312 1.76465 A9 1.40696 0.00947 0.00000 0.09385 0.09363 1.50059 A10 1.96744 -0.00032 0.00000 -0.00964 -0.01214 1.95530 A11 2.15561 0.00269 0.00000 0.04312 0.03160 2.18721 A12 1.75011 -0.00383 0.00000 0.00386 0.00371 1.75382 A13 2.22859 -0.00323 0.00000 -0.07330 -0.07311 2.15548 A14 2.13882 0.00132 0.00000 0.00932 0.00186 2.14068 A15 1.47298 0.01003 0.00000 0.09115 0.09120 1.56418 A16 1.04244 -0.00077 0.00000 -0.01560 -0.01576 1.02668 A17 1.31943 0.00954 0.00000 0.09067 0.09167 1.41110 A18 1.60136 -0.00894 0.00000 -0.07662 -0.07660 1.52476 A19 2.22161 0.00933 0.00000 0.08480 0.08468 2.30629 A20 2.10426 0.00047 0.00000 -0.00305 -0.00310 2.10116 A21 2.00998 -0.00274 0.00000 -0.00939 -0.01039 1.99958 A22 1.63730 0.00332 0.00000 0.03304 0.03293 1.67023 A23 2.11870 0.00092 0.00000 -0.00467 -0.00518 2.11352 A24 1.70033 0.00443 0.00000 0.00592 0.00627 1.70659 A25 1.66856 -0.00396 0.00000 0.01247 0.01263 1.68119 A26 2.08271 -0.00176 0.00000 -0.01230 -0.01390 2.06881 A27 2.08880 0.00110 0.00000 0.00257 0.00313 2.09193 A28 2.08515 0.00050 0.00000 0.00305 0.00364 2.08880 A29 2.07625 0.00009 0.00000 -0.01228 -0.01553 2.06072 A30 2.11986 -0.00035 0.00000 -0.00147 -0.00040 2.11947 A31 2.07815 -0.00018 0.00000 0.00757 0.00850 2.08665 A32 1.28904 0.00326 0.00000 -0.00327 -0.00351 1.28553 A33 1.89417 0.00024 0.00000 0.00222 0.00237 1.89654 A34 2.37725 -0.00030 0.00000 -0.00671 -0.00679 2.37046 A35 2.01171 0.00005 0.00000 0.00452 0.00444 2.01615 A36 1.88343 0.00139 0.00000 -0.00248 -0.00250 1.88094 A37 2.16050 -0.00129 0.00000 -0.00138 -0.00253 2.15798 A38 2.23806 -0.00031 0.00000 0.00056 -0.00057 2.23748 A39 1.87118 0.00882 0.00000 0.02230 0.02223 1.89341 A40 1.78007 0.00543 0.00000 0.02215 0.02214 1.80222 A41 1.41777 -0.00796 0.00000 0.00513 0.00526 1.42303 A42 1.85477 -0.00235 0.00000 -0.00014 -0.00048 1.85429 A43 2.17973 0.00087 0.00000 -0.00056 -0.00118 2.17855 A44 2.19077 -0.00029 0.00000 -0.01764 -0.01815 2.17262 A45 1.90106 0.00131 0.00000 0.00032 0.00061 1.90167 A46 2.33775 -0.00024 0.00000 0.00397 0.00378 2.34153 A47 2.04434 -0.00105 0.00000 -0.00419 -0.00437 2.03997 A48 1.88325 -0.00072 0.00000 0.00028 0.00017 1.88342 A49 1.03977 -0.00378 0.00000 -0.03305 -0.03268 1.00709 A50 1.48686 0.01020 0.00000 -0.00070 -0.00082 1.48604 A51 1.53462 0.00847 0.00000 0.00223 0.00197 1.53659 D1 -0.69977 -0.00551 0.00000 -0.09627 -0.09636 -0.79613 D2 2.44607 0.01308 0.00000 0.11329 0.11698 2.56305 D3 1.05168 -0.00119 0.00000 -0.02627 -0.02648 1.02521 D4 2.61490 -0.00426 0.00000 -0.06072 -0.06136 2.55354 D5 -0.52245 0.01432 0.00000 0.14884 0.15199 -0.37046 D6 -1.91683 0.00005 0.00000 0.00928 0.00853 -1.90830 D7 0.36642 0.00751 0.00000 0.11382 0.11443 0.48085 D8 -2.91963 0.00400 0.00000 0.06468 0.06465 -2.85498 D9 -2.95573 0.00621 0.00000 0.07718 0.07840 -2.87733 D10 0.04140 0.00270 0.00000 0.02803 0.02863 0.07002 D11 0.41875 -0.00136 0.00000 -0.01238 -0.01328 0.40548 D12 -2.93872 0.01718 0.00000 0.20158 0.20320 -2.73552 D13 1.95786 0.00800 0.00000 0.08760 0.08611 2.04397 D14 -0.77618 0.00029 0.00000 0.02454 0.02440 -0.75178 D15 -2.72712 -0.02009 0.00000 -0.22354 -0.22210 -2.94921 D16 0.19859 -0.00155 0.00000 -0.00958 -0.00562 0.19298 D17 -1.18801 -0.01072 0.00000 -0.12356 -0.12271 -1.31072 D18 2.36113 -0.01843 0.00000 -0.18662 -0.18442 2.17671 D19 -1.25541 -0.00792 0.00000 -0.08703 -0.08759 -1.34300 D20 1.67030 0.01062 0.00000 0.12693 0.12889 1.79919 D21 0.28370 0.00145 0.00000 0.01295 0.01179 0.29549 D22 -2.45034 -0.00626 0.00000 -0.05011 -0.04992 -2.50026 D23 0.15011 0.00763 0.00000 0.10090 0.10061 0.25072 D24 2.96104 0.00346 0.00000 0.04559 0.04519 3.00623 D25 -1.61152 0.00029 0.00000 0.07420 0.07350 -1.53802 D26 -2.77798 -0.01091 0.00000 -0.11552 -0.11347 -2.89145 D27 0.03295 -0.01508 0.00000 -0.17083 -0.16889 -0.13593 D28 1.74358 -0.01824 0.00000 -0.14223 -0.14058 1.60300 D29 -1.57449 0.00767 0.00000 0.05914 0.05951 -1.51498 D30 1.23644 0.00350 0.00000 0.00383 0.00409 1.24054 D31 2.94707 0.00034 0.00000 0.03243 0.03240 2.97947 D32 2.27129 0.00390 0.00000 0.01752 0.01821 2.28950 D33 -1.20097 -0.00028 0.00000 -0.03779 -0.03721 -1.23817 D34 0.50966 -0.00344 0.00000 -0.00918 -0.00890 0.50076 D35 2.23652 0.00172 0.00000 0.02418 0.02283 2.25935 D36 0.65840 -0.00246 0.00000 0.01825 0.01704 0.67544 D37 0.55117 0.00109 0.00000 0.01181 0.01177 0.56294 D38 -1.02695 -0.00310 0.00000 0.00589 0.00599 -1.02096 D39 -1.66984 -0.00720 0.00000 -0.06036 -0.05770 -1.72754 D40 3.03523 -0.01138 0.00000 -0.06628 -0.06349 2.97174 D41 -0.39274 -0.00394 0.00000 -0.02205 -0.02326 -0.41601 D42 -1.97086 -0.00812 0.00000 -0.02797 -0.02905 -1.99991 D43 -0.50060 -0.00634 0.00000 -0.09440 -0.09436 -0.59495 D44 2.88762 -0.00567 0.00000 -0.06433 -0.06443 2.82319 D45 2.99244 -0.00121 0.00000 -0.03474 -0.03434 2.95809 D46 0.09747 -0.00054 0.00000 -0.00468 -0.00442 0.09305 D47 1.22558 0.00043 0.00000 -0.05234 -0.05218 1.17340 D48 -1.66939 0.00110 0.00000 -0.02227 -0.02226 -1.69164 D49 1.26601 0.00320 0.00000 0.05278 0.05231 1.31832 D50 -2.20924 -0.00111 0.00000 -0.00271 -0.00312 -2.21236 D51 -0.42493 0.00184 0.00000 0.01132 0.01126 -0.41367 D52 1.00192 0.00175 0.00000 -0.00463 -0.00463 0.99729 D53 2.94703 0.00450 0.00000 0.01224 0.01277 2.95980 D54 -1.16099 0.00278 0.00000 -0.00593 -0.00565 -1.16664 D55 -1.11880 -0.00007 0.00000 -0.00885 -0.00943 -1.12823 D56 0.82631 0.00268 0.00000 0.00802 0.00797 0.83428 D57 3.00148 0.00096 0.00000 -0.01015 -0.01045 2.99102 D58 3.02244 -0.00104 0.00000 -0.00796 -0.00825 3.01419 D59 -1.31563 0.00171 0.00000 0.00892 0.00915 -1.30648 D60 0.85953 -0.00001 0.00000 -0.00925 -0.00927 0.85026 D61 0.23411 -0.00163 0.00000 -0.02116 -0.02170 0.21241 D62 -2.76652 0.00181 0.00000 0.02750 0.02781 -2.73871 D63 3.12960 -0.00221 0.00000 -0.05123 -0.05163 3.07796 D64 0.12897 0.00123 0.00000 -0.00257 -0.00213 0.12684 D65 -0.69211 -0.00152 0.00000 -0.00932 -0.00924 -0.70135 D66 0.80258 0.00531 0.00000 -0.01171 -0.01180 0.79078 D67 0.04719 -0.00007 0.00000 -0.00756 -0.00747 0.03973 D68 -3.04572 0.00425 0.00000 0.05976 0.05979 -2.98593 D69 -3.10644 -0.00169 0.00000 -0.00430 -0.00428 -3.11071 D70 0.08384 0.00263 0.00000 0.06301 0.06298 0.14682 D71 0.03194 0.00083 0.00000 0.00666 0.00661 0.03855 D72 -3.10044 0.00208 0.00000 0.00425 0.00423 -3.09621 D73 1.79206 0.00828 0.00000 0.03928 0.03945 1.83151 D74 -0.10127 -0.00046 0.00000 0.00525 0.00518 -0.09609 D75 -2.89886 0.00473 0.00000 0.06128 0.06143 -2.83743 D76 -1.40104 0.00367 0.00000 -0.03202 -0.03189 -1.43293 D77 2.98881 -0.00507 0.00000 -0.06605 -0.06616 2.92265 D78 0.19123 0.00013 0.00000 -0.01003 -0.00991 0.18131 D79 -1.83343 -0.01001 0.00000 -0.03451 -0.03464 -1.86807 D80 1.29936 -0.00691 0.00000 -0.02055 -0.02077 1.27859 D81 0.12403 0.00104 0.00000 -0.00117 -0.00112 0.12291 D82 -3.02637 0.00415 0.00000 0.01279 0.01275 -3.01361 D83 2.91881 -0.00390 0.00000 -0.05327 -0.05284 2.86598 D84 -0.23158 -0.00080 0.00000 -0.03932 -0.03896 -0.27055 D85 0.62530 -0.00358 0.00000 -0.02076 -0.02041 0.60489 D86 -0.41553 0.00078 0.00000 0.01259 0.01255 -0.40299 D87 -1.20587 -0.00894 0.00000 -0.05143 -0.05105 -1.25692 D88 -2.24670 -0.00458 0.00000 -0.01808 -0.01810 -2.26480 D89 2.34483 -0.00245 0.00000 0.01093 0.01092 2.35574 D90 1.30399 0.00191 0.00000 0.04428 0.04387 1.34786 D91 -0.09492 -0.00121 0.00000 -0.00358 -0.00359 -0.09851 D92 3.05380 -0.00372 0.00000 -0.01492 -0.01479 3.03900 Item Value Threshold Converged? Maximum Force 0.034101 0.000450 NO RMS Force 0.006239 0.000300 NO Maximum Displacement 0.236945 0.001800 NO RMS Displacement 0.049982 0.001200 NO Predicted change in Energy=-4.258202D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438918 -1.115512 2.033856 2 6 0 0.799536 -0.582974 2.647533 3 6 0 0.969995 0.901223 2.514959 4 6 0 -0.339602 1.601417 2.306242 5 6 0 -1.544499 0.935134 2.549513 6 6 0 -1.616418 -0.439645 2.279486 7 1 0 1.936417 1.441842 2.561223 8 1 0 1.636398 -1.230833 2.984768 9 1 0 0.397147 -0.667913 3.756100 10 1 0 -0.415711 -2.117259 1.582112 11 1 0 -0.280913 2.705299 2.337642 12 1 0 -2.471037 1.512112 2.689609 13 1 0 -2.596013 -0.905608 2.091138 14 1 0 0.951183 1.227231 3.669658 15 6 0 -1.569720 -0.371268 -0.420133 16 6 0 -0.238154 0.079394 0.032849 17 6 0 -0.337128 1.441760 0.367932 18 6 0 -1.720899 1.867338 -0.013434 19 8 0 -2.453195 0.737525 -0.405552 20 1 0 0.656433 -0.537855 -0.017383 21 1 0 0.512579 2.121982 0.474546 22 8 0 -2.300039 2.941075 -0.051964 23 8 0 -2.056780 -1.427101 -0.793238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481204 0.000000 3 C 2.506734 1.499824 0.000000 4 C 2.732355 2.487102 1.499626 0.000000 5 C 2.386076 2.794415 2.514959 1.398174 0.000000 6 C 1.379723 2.448026 2.922824 2.407677 1.402891 7 H 3.529929 2.323753 1.108324 2.295810 3.517622 8 H 2.285710 1.110760 2.282647 3.519462 3.872850 9 H 1.966082 1.182393 2.081051 2.791907 2.792060 10 H 1.099140 2.228448 3.449872 3.789289 3.395163 11 H 3.836125 3.475074 2.202476 1.105887 2.185183 12 H 3.385842 3.884302 3.499198 2.167478 1.100456 13 H 2.168041 3.455926 4.020034 3.379768 2.168899 14 H 3.177527 2.084365 1.199985 1.914430 2.751085 15 C 2.802619 3.881851 4.084623 3.582987 3.244399 16 C 2.339259 2.890000 2.880259 2.737729 2.961828 17 C 3.053737 3.253942 2.571084 1.944876 2.544349 18 C 3.838263 4.408782 3.816681 2.712856 2.732913 19 O 3.666302 4.652451 4.502711 3.545054 3.097933 20 H 2.396052 2.669137 2.929509 3.311767 3.688191 21 H 3.717279 3.481524 2.421315 2.086219 3.153675 22 O 4.926491 5.414200 4.630681 3.346510 3.370804 23 O 3.272159 4.550824 5.052388 4.661265 4.125114 6 7 8 9 10 6 C 0.000000 7 H 4.030137 0.000000 8 H 3.421142 2.722607 0.000000 9 H 2.507377 2.871959 1.564473 0.000000 10 H 2.177709 4.377027 2.639005 2.736342 0.000000 11 H 3.417254 2.561809 4.425832 3.721605 4.883243 12 H 2.169777 4.409884 4.947918 3.757179 4.315466 13 H 1.101002 5.125859 4.337932 3.433309 2.545766 14 H 3.362086 1.498457 2.642097 1.976360 4.172753 15 C 2.700889 4.946600 4.755144 4.625742 2.896413 16 C 2.686334 3.602457 3.734228 3.850282 2.693887 17 C 2.971583 3.159040 4.229112 4.058271 3.761254 18 C 3.254315 4.492869 5.464368 5.012285 4.486234 19 O 3.048829 5.344765 5.665110 5.236321 4.031370 20 H 3.232817 3.493819 3.233181 3.784616 2.490461 21 H 3.788452 2.616129 4.336537 4.308763 4.478794 22 O 4.163203 5.198462 6.490153 5.899233 5.639826 23 O 3.257395 5.952215 5.286909 5.224423 2.968453 11 12 13 14 15 11 H 0.000000 12 H 2.518773 0.000000 13 H 4.296406 2.493824 0.000000 14 H 2.340301 3.571168 4.429823 0.000000 15 C 4.328004 3.745663 2.765010 5.063254 0.000000 16 C 3.494178 3.754574 3.281201 3.994800 1.476942 17 C 2.340822 3.154156 3.685395 3.550656 2.329678 18 C 2.881544 2.827601 3.589466 4.595097 2.280267 19 O 4.014481 3.190662 2.992281 5.332629 1.417802 20 H 4.116164 4.616410 3.893521 4.098375 2.268417 21 H 2.107372 3.765688 4.630660 3.346893 3.369379 22 O 3.137304 3.096352 4.413327 5.230503 3.411822 23 O 5.480223 4.576112 2.980327 6.000896 1.221154 16 17 18 19 20 16 C 0.000000 17 C 1.406456 0.000000 18 C 2.323235 1.497123 0.000000 19 O 2.351965 2.360501 1.402316 0.000000 20 H 1.088027 2.248223 3.381815 3.383349 0.000000 21 H 2.220555 1.093650 2.300303 3.389263 2.708768 22 O 3.528142 2.505449 1.220573 2.236987 4.565618 23 O 2.501869 3.540605 3.402093 2.234514 2.958756 21 22 23 21 H 0.000000 22 O 2.976397 0.000000 23 O 4.561236 4.437299 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 -1.423457 1.320482 0.336586 2 6 0 -2.536177 0.581850 -0.303916 3 6 0 -2.220189 -0.844063 -0.645086 4 6 0 -1.104233 -1.389475 0.195180 5 6 0 -0.690315 -0.713101 1.346736 6 6 0 -0.738343 0.688948 1.354141 7 1 0 -2.733726 -1.446143 -1.421077 8 1 0 -3.447031 1.080114 -0.698712 9 1 0 -3.146562 0.446064 0.699599 10 1 0 -1.311840 2.393492 0.126116 11 1 0 -0.925771 -2.474194 0.074676 12 1 0 -0.101174 -1.242167 2.110939 13 1 0 -0.092923 1.250821 2.046915 14 1 0 -3.013028 -1.415989 0.050810 15 6 0 1.292969 1.217998 -0.345470 16 6 0 0.226964 0.588294 -1.150742 17 6 0 0.328280 -0.804448 -0.983035 18 6 0 1.561417 -1.039384 -0.167219 19 8 0 2.065534 0.196534 0.262738 20 1 0 -0.419278 1.138780 -1.831287 21 1 0 -0.128942 -1.547739 -1.642228 22 8 0 2.179203 -2.035741 0.172507 23 8 0 1.647611 2.361002 -0.102594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2892163 0.8911732 0.6665921 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4162451260 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999534 -0.013258 0.003757 0.027245 Ang= -3.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.438057086095E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0009 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 0.013627152 -0.004845539 -0.022493512 2 6 -0.024997027 -0.002018285 0.052662857 3 6 -0.019352431 0.016974723 0.093797255 4 6 0.007259622 -0.000105311 -0.011807866 5 6 -0.002252520 0.005079191 -0.001071020 6 6 -0.003727807 -0.000896250 0.000719575 7 1 0.008904286 -0.005591786 -0.046967042 8 1 0.016037578 -0.002759746 -0.037385150 9 1 0.000513377 0.003722851 -0.001303097 10 1 -0.001280176 -0.001261416 0.002248993 11 1 -0.003417047 0.001025236 0.006801047 12 1 0.000136131 0.000410905 0.002502032 13 1 -0.000134875 -0.001348638 0.002563154 14 1 0.002012722 -0.008940196 0.000784678 15 6 0.001051848 0.002145637 -0.005225159 16 6 -0.002470556 -0.002157494 0.007281134 17 6 0.003378737 -0.009323708 -0.015364138 18 6 0.001182802 0.002370932 -0.001311970 19 8 0.000563467 -0.000035684 -0.003192800 20 1 0.000903870 0.001546246 -0.005083709 21 1 0.002796233 0.006728754 -0.018702199 22 8 -0.000536432 0.000170269 0.000720694 23 8 -0.000198959 -0.000890691 -0.000173756 ------------------------------------------------------------------- Cartesian Forces: Max 0.093797255 RMS 0.016534078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018989602 RMS 0.004604212 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04934 0.00068 0.00307 0.00687 0.00998 Eigenvalues --- 0.01169 0.01399 0.01635 0.01688 0.02068 Eigenvalues --- 0.02243 0.02496 0.02670 0.02720 0.02817 Eigenvalues --- 0.03128 0.03201 0.03457 0.03890 0.04364 Eigenvalues --- 0.04855 0.05143 0.06235 0.07831 0.08076 Eigenvalues --- 0.09438 0.10325 0.10786 0.10962 0.11242 Eigenvalues --- 0.11694 0.13293 0.13385 0.15046 0.17055 Eigenvalues --- 0.17885 0.19369 0.22622 0.24891 0.25603 Eigenvalues --- 0.29468 0.30062 0.30888 0.32274 0.33884 Eigenvalues --- 0.34791 0.35858 0.36022 0.36401 0.36863 Eigenvalues --- 0.37672 0.39532 0.41275 0.41579 0.46113 Eigenvalues --- 0.49616 0.53965 0.69539 0.76748 0.82396 Eigenvalues --- 1.18301 1.20143 1.57364 Eigenvectors required to have negative eigenvalues: R13 D75 D26 D7 D77 1 0.43665 -0.19474 -0.18310 -0.18298 0.17488 D43 D83 D23 D1 D2 1 0.17331 0.17111 -0.17004 0.16807 0.16675 RFO step: Lambda0=2.459223174D-03 Lambda=-4.78671103D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.04553708 RMS(Int)= 0.00366255 Iteration 2 RMS(Cart)= 0.00367152 RMS(Int)= 0.00175862 Iteration 3 RMS(Cart)= 0.00001798 RMS(Int)= 0.00175846 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00175846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79907 0.00070 0.00000 0.00870 0.00954 2.80861 R2 2.60730 0.00585 0.00000 0.02864 0.02789 2.63519 R3 2.07707 0.00020 0.00000 -0.00088 -0.00088 2.07619 R4 2.83426 0.00173 0.00000 0.00077 0.00249 2.83675 R5 2.09903 0.00234 0.00000 0.00890 0.00890 2.10793 R6 2.23440 -0.00166 0.00000 -0.02666 -0.02666 2.20774 R7 2.83388 0.00118 0.00000 0.00042 0.00082 2.83470 R8 2.09443 0.00308 0.00000 0.00148 0.00148 2.09591 R9 2.26764 -0.00171 0.00000 -0.04568 -0.04568 2.22196 R10 4.57562 0.01321 0.00000 0.11634 0.11631 4.69193 R11 2.64217 0.00337 0.00000 0.02455 0.02367 2.66583 R12 2.08982 0.00055 0.00000 0.00248 0.00245 2.09227 R13 3.67528 0.01899 0.00000 -0.01792 -0.01830 3.65699 R14 2.65108 0.00683 0.00000 -0.01020 -0.01196 2.63912 R15 2.07956 0.00042 0.00000 -0.00063 -0.00063 2.07893 R16 2.08059 0.00025 0.00000 -0.00122 -0.00122 2.07937 R17 3.98236 0.00648 0.00000 0.05833 0.05909 4.04145 R18 2.79102 0.00039 0.00000 -0.00182 -0.00175 2.78926 R19 2.67926 -0.00024 0.00000 -0.00465 -0.00521 2.67404 R20 2.30765 0.00090 0.00000 0.00078 0.00078 2.30843 R21 2.65782 0.00027 0.00000 0.02478 0.02540 2.68322 R22 2.05607 0.00010 0.00000 0.00095 0.00095 2.05702 R23 2.82915 0.00076 0.00000 0.00201 0.00228 2.83143 R24 2.06670 -0.00108 0.00000 -0.00073 -0.00115 2.06555 R25 2.64999 0.00059 0.00000 0.00183 0.00142 2.65141 R26 2.30655 0.00038 0.00000 -0.00017 -0.00017 2.30638 A1 2.05295 -0.00292 0.00000 -0.02542 -0.02579 2.02716 A2 2.07179 0.00119 0.00000 0.00866 0.00810 2.07989 A3 2.13843 0.00146 0.00000 0.00548 0.00469 2.14312 A4 1.99785 0.00148 0.00000 -0.01459 -0.01742 1.98043 A5 2.14841 -0.00204 0.00000 -0.02411 -0.03097 2.11744 A6 1.64895 0.00480 0.00000 0.06236 0.06323 1.71217 A7 2.11576 -0.00241 0.00000 0.00040 -0.00750 2.10827 A8 1.76465 -0.00044 0.00000 0.00833 0.00864 1.77329 A9 1.50059 0.00850 0.00000 0.09859 0.09964 1.60023 A10 1.95530 0.00062 0.00000 0.00045 -0.00279 1.95251 A11 2.18721 0.00021 0.00000 0.01236 -0.00158 2.18563 A12 1.75382 -0.00181 0.00000 0.00876 0.00801 1.76184 A13 2.15548 -0.00314 0.00000 -0.06722 -0.06766 2.08782 A14 2.14068 -0.00085 0.00000 -0.01294 -0.02260 2.11808 A15 1.56418 0.00707 0.00000 0.09552 0.09566 1.65984 A16 1.02668 -0.00047 0.00000 -0.02214 -0.02220 1.00448 A17 1.41110 0.00886 0.00000 0.10358 0.10618 1.51728 A18 1.52476 -0.00813 0.00000 -0.09292 -0.09430 1.43046 A19 2.30629 0.00690 0.00000 0.07896 0.07894 2.38523 A20 2.10116 -0.00128 0.00000 -0.02103 -0.02160 2.07955 A21 1.99958 -0.00042 0.00000 -0.00317 -0.00484 1.99474 A22 1.67023 0.00169 0.00000 0.03644 0.03665 1.70688 A23 2.11352 0.00077 0.00000 -0.00432 -0.00516 2.10836 A24 1.70659 0.00272 0.00000 0.01867 0.01905 1.72564 A25 1.68119 -0.00218 0.00000 0.01802 0.01800 1.69920 A26 2.06881 -0.00097 0.00000 -0.01404 -0.01606 2.05274 A27 2.09193 0.00068 0.00000 0.00313 0.00399 2.09592 A28 2.08880 0.00039 0.00000 0.00670 0.00773 2.09653 A29 2.06072 -0.00063 0.00000 -0.01148 -0.01368 2.04704 A30 2.11947 -0.00015 0.00000 -0.00600 -0.00512 2.11435 A31 2.08665 0.00044 0.00000 0.01200 0.01287 2.09952 A32 1.28553 0.00174 0.00000 -0.01054 -0.01073 1.27480 A33 1.89654 0.00001 0.00000 0.00460 0.00490 1.90144 A34 2.37046 -0.00024 0.00000 -0.00593 -0.00608 2.36438 A35 2.01615 0.00022 0.00000 0.00133 0.00118 2.01734 A36 1.88094 0.00058 0.00000 -0.00329 -0.00333 1.87760 A37 2.15798 -0.00065 0.00000 -0.00429 -0.00661 2.15136 A38 2.23748 -0.00041 0.00000 -0.00350 -0.00572 2.23177 A39 1.89341 0.00397 0.00000 0.02385 0.02350 1.91691 A40 1.80222 0.00274 0.00000 0.03103 0.03145 1.83367 A41 1.42303 -0.00345 0.00000 0.02366 0.02419 1.44722 A42 1.85429 -0.00078 0.00000 -0.00571 -0.00635 1.84793 A43 2.17855 0.00054 0.00000 -0.00165 -0.00347 2.17508 A44 2.17262 -0.00093 0.00000 -0.02665 -0.02804 2.14458 A45 1.90167 0.00046 0.00000 0.00252 0.00309 1.90476 A46 2.34153 -0.00008 0.00000 0.00069 0.00038 2.34191 A47 2.03997 -0.00039 0.00000 -0.00326 -0.00356 2.03641 A48 1.88342 -0.00022 0.00000 0.00154 0.00132 1.88474 A49 1.00709 -0.00249 0.00000 -0.02479 -0.02487 0.98222 A50 1.48604 0.00426 0.00000 -0.02151 -0.02166 1.46437 A51 1.53659 0.00433 0.00000 -0.01861 -0.01908 1.51752 D1 -0.79613 -0.00339 0.00000 -0.07661 -0.07603 -0.87216 D2 2.56305 0.01193 0.00000 0.11730 0.11527 2.67832 D3 1.02521 -0.00124 0.00000 -0.03965 -0.03938 0.98583 D4 2.55354 -0.00216 0.00000 -0.01938 -0.01866 2.53489 D5 -0.37046 0.01316 0.00000 0.17454 0.17265 -0.19781 D6 -1.90830 -0.00001 0.00000 0.01758 0.01799 -1.89031 D7 0.48085 0.00509 0.00000 0.10887 0.10839 0.58924 D8 -2.85498 0.00311 0.00000 0.07803 0.07802 -2.77696 D9 -2.87733 0.00374 0.00000 0.04950 0.04898 -2.82835 D10 0.07002 0.00176 0.00000 0.01866 0.01861 0.08863 D11 0.40548 -0.00126 0.00000 -0.03563 -0.03616 0.36931 D12 -2.73552 0.01559 0.00000 0.20871 0.20931 -2.52621 D13 2.04397 0.00589 0.00000 0.07315 0.07228 2.11625 D14 -0.75178 -0.00056 0.00000 0.00106 0.00236 -0.74942 D15 -2.94921 -0.01623 0.00000 -0.22887 -0.22957 3.10440 D16 0.19298 0.00062 0.00000 0.01548 0.01590 0.20888 D17 -1.31072 -0.00907 0.00000 -0.12008 -0.12113 -1.43185 D18 2.17671 -0.01553 0.00000 -0.19217 -0.19105 1.98566 D19 -1.34300 -0.00691 0.00000 -0.10639 -0.10700 -1.45000 D20 1.79919 0.00995 0.00000 0.13795 0.13848 1.93766 D21 0.29549 0.00025 0.00000 0.00239 0.00145 0.29694 D22 -2.50026 -0.00621 0.00000 -0.06970 -0.06848 -2.56873 D23 0.25072 0.00599 0.00000 0.12031 0.11978 0.37051 D24 3.00623 0.00371 0.00000 0.04341 0.04339 3.04962 D25 -1.53802 0.00202 0.00000 0.08042 0.08028 -1.45774 D26 -2.89145 -0.01034 0.00000 -0.11648 -0.11482 -3.00627 D27 -0.13593 -0.01262 0.00000 -0.19338 -0.19121 -0.32715 D28 1.60300 -0.01431 0.00000 -0.15637 -0.15432 1.44868 D29 -1.51498 0.00499 0.00000 0.07153 0.07102 -1.44395 D30 1.24054 0.00272 0.00000 -0.00537 -0.00537 1.23516 D31 2.97947 0.00103 0.00000 0.03164 0.03152 3.01099 D32 2.28950 0.00193 0.00000 0.03764 0.03724 2.32674 D33 -1.23817 -0.00035 0.00000 -0.03926 -0.03916 -1.27733 D34 0.50076 -0.00204 0.00000 -0.00224 -0.00227 0.49849 D35 2.25935 0.00252 0.00000 0.03375 0.03237 2.29171 D36 0.67544 -0.00016 0.00000 0.03990 0.03856 0.71400 D37 0.56294 0.00033 0.00000 0.01087 0.01117 0.57410 D38 -1.02096 -0.00235 0.00000 0.01702 0.01736 -1.00361 D39 -1.72754 -0.00571 0.00000 -0.06379 -0.06231 -1.78985 D40 2.97174 -0.00839 0.00000 -0.05764 -0.05612 2.91563 D41 -0.41601 -0.00319 0.00000 -0.03180 -0.03352 -0.44953 D42 -1.99991 -0.00586 0.00000 -0.02565 -0.02733 -2.02724 D43 -0.59495 -0.00355 0.00000 -0.09795 -0.09731 -0.69227 D44 2.82319 -0.00403 0.00000 -0.08210 -0.08168 2.74151 D45 2.95809 -0.00081 0.00000 -0.01590 -0.01557 2.94252 D46 0.09305 -0.00130 0.00000 -0.00005 0.00006 0.09311 D47 1.17340 -0.00017 0.00000 -0.04840 -0.04809 1.12531 D48 -1.69164 -0.00066 0.00000 -0.03255 -0.03246 -1.72410 D49 1.31832 0.00227 0.00000 0.05441 0.05448 1.37280 D50 -2.21236 -0.00053 0.00000 -0.02714 -0.02728 -2.23964 D51 -0.41367 0.00151 0.00000 0.00569 0.00579 -0.40788 D52 0.99729 -0.00011 0.00000 -0.00462 -0.00462 0.99267 D53 2.95980 0.00184 0.00000 0.01258 0.01326 2.97307 D54 -1.16664 0.00018 0.00000 -0.01114 -0.01052 -1.17716 D55 -1.12823 0.00029 0.00000 0.00514 0.00447 -1.12377 D56 0.83428 0.00223 0.00000 0.02234 0.02235 0.85663 D57 2.99102 0.00058 0.00000 -0.00138 -0.00143 2.98959 D58 3.01419 -0.00060 0.00000 0.00131 0.00079 3.01498 D59 -1.30648 0.00134 0.00000 0.01850 0.01867 -1.28781 D60 0.85026 -0.00031 0.00000 -0.00521 -0.00511 0.84515 D61 0.21241 -0.00235 0.00000 -0.02473 -0.02462 0.18779 D62 -2.73871 -0.00035 0.00000 0.00752 0.00751 -2.73120 D63 3.07796 -0.00182 0.00000 -0.04112 -0.04087 3.03709 D64 0.12684 0.00018 0.00000 -0.00887 -0.00874 0.11810 D65 -0.70135 0.00010 0.00000 -0.00497 -0.00512 -0.70647 D66 0.79078 0.00236 0.00000 -0.01905 -0.01889 0.77190 D67 0.03973 -0.00082 0.00000 -0.00733 -0.00714 0.03259 D68 -2.98593 0.00327 0.00000 0.08712 0.08726 -2.89866 D69 -3.11071 -0.00154 0.00000 -0.00729 -0.00727 -3.11799 D70 0.14682 0.00255 0.00000 0.08716 0.08713 0.23394 D71 0.03855 0.00058 0.00000 0.00875 0.00860 0.04715 D72 -3.09621 0.00114 0.00000 0.00877 0.00875 -3.08746 D73 1.83151 0.00524 0.00000 0.04627 0.04661 1.87812 D74 -0.09609 0.00074 0.00000 0.00314 0.00303 -0.09306 D75 -2.83743 0.00387 0.00000 0.09272 0.09305 -2.74438 D76 -1.43293 0.00089 0.00000 -0.05388 -0.05354 -1.48647 D77 2.92265 -0.00360 0.00000 -0.09701 -0.09712 2.82553 D78 0.18131 -0.00048 0.00000 -0.00743 -0.00710 0.17421 D79 -1.86807 -0.00568 0.00000 -0.03517 -0.03508 -1.90315 D80 1.27859 -0.00357 0.00000 -0.02357 -0.02376 1.25484 D81 0.12291 -0.00040 0.00000 0.00230 0.00233 0.12524 D82 -3.01361 0.00170 0.00000 0.01390 0.01366 -2.99995 D83 2.86598 -0.00308 0.00000 -0.07962 -0.07868 2.78730 D84 -0.27055 -0.00098 0.00000 -0.06802 -0.06735 -0.33790 D85 0.60489 -0.00213 0.00000 -0.01543 -0.01540 0.58950 D86 -0.40299 0.00066 0.00000 0.00827 0.00817 -0.39481 D87 -1.25692 -0.00464 0.00000 -0.06056 -0.06032 -1.31724 D88 -2.26480 -0.00186 0.00000 -0.03686 -0.03676 -2.30155 D89 2.35574 -0.00109 0.00000 0.03880 0.03817 2.39392 D90 1.34786 0.00169 0.00000 0.06250 0.06174 1.40960 D91 -0.09851 -0.00016 0.00000 -0.00747 -0.00742 -0.10593 D92 3.03900 -0.00185 0.00000 -0.01679 -0.01650 3.02250 Item Value Threshold Converged? Maximum Force 0.018990 0.000450 NO RMS Force 0.004604 0.000300 NO Maximum Displacement 0.245345 0.001800 NO RMS Displacement 0.046852 0.001200 NO Predicted change in Energy=-3.460651D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441926 -1.062020 2.001599 2 6 0 0.781551 -0.567059 2.685015 3 6 0 0.949818 0.922486 2.605180 4 6 0 -0.349119 1.617174 2.321722 5 6 0 -1.560321 0.953261 2.608568 6 6 0 -1.632478 -0.412543 2.326161 7 1 0 1.919703 1.452806 2.514640 8 1 0 1.660328 -1.232751 2.854937 9 1 0 0.420939 -0.704008 3.787784 10 1 0 -0.414694 -2.035808 1.493586 11 1 0 -0.289102 2.722476 2.345289 12 1 0 -2.481060 1.532347 2.773391 13 1 0 -2.607553 -0.893646 2.157193 14 1 0 0.973228 1.205992 3.746060 15 6 0 -1.562961 -0.394103 -0.450710 16 6 0 -0.246515 0.033448 0.061920 17 6 0 -0.343419 1.409665 0.397694 18 6 0 -1.707240 1.844565 -0.044853 19 8 0 -2.434169 0.720844 -0.466071 20 1 0 0.654679 -0.570146 -0.029846 21 1 0 0.506006 2.094574 0.461852 22 8 0 -2.273020 2.923301 -0.121038 23 8 0 -2.042016 -1.443489 -0.852612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486250 0.000000 3 C 2.497904 1.501143 0.000000 4 C 2.699847 2.486216 1.500059 0.000000 5 C 2.383397 2.793131 2.510329 1.410699 0.000000 6 C 1.394481 2.445442 2.920343 2.401412 1.396560 7 H 3.487815 2.324709 1.109106 2.282934 3.516949 8 H 2.275259 1.115468 2.283035 3.527643 3.900247 9 H 2.015729 1.168287 2.079362 2.851352 2.839451 10 H 1.098672 2.237795 3.442243 3.746249 3.389717 11 H 3.803142 3.476025 2.200553 1.107181 2.194410 12 H 3.388875 3.880714 3.488717 2.180911 1.100121 13 H 2.177728 3.445472 4.019193 3.381096 2.170599 14 H 3.192128 2.075154 1.175810 1.986557 2.788661 15 C 2.777886 3.919110 4.169644 3.633872 3.342840 16 C 2.236200 2.880652 2.947842 2.761416 3.009577 17 C 2.948126 3.225653 2.604381 1.935194 2.564589 18 C 3.773225 4.411598 3.864307 2.738043 2.802972 19 O 3.638274 4.682830 4.574343 3.594807 3.204846 20 H 2.360350 2.717826 3.042766 3.364796 3.766726 21 H 3.637786 3.478889 2.482865 2.101967 3.190720 22 O 4.872502 5.420973 4.671425 3.372602 3.440893 23 O 3.294287 4.610365 5.148323 4.723342 4.237477 6 7 8 9 10 6 C 0.000000 7 H 4.016596 0.000000 8 H 3.434373 2.719429 0.000000 9 H 2.537285 2.918739 1.638858 0.000000 10 H 2.193437 4.319999 2.608427 2.781243 0.000000 11 H 3.410772 2.553343 4.438901 3.784936 4.835539 12 H 2.168571 4.409081 4.980312 3.801562 4.317348 13 H 1.100355 5.111717 4.337815 3.444786 2.559987 14 H 3.380158 1.572618 2.685828 1.988684 4.184403 15 C 2.777802 4.932882 4.692571 4.690067 2.791773 16 C 2.691948 3.566920 3.611129 3.856345 2.521858 17 C 2.949762 3.099201 4.127397 4.067501 3.616261 18 C 3.274421 4.456367 5.405476 5.070846 4.369755 19 O 3.118306 5.326971 5.622325 5.317625 3.939247 20 H 3.287354 3.488128 3.126076 3.827121 2.369086 21 H 3.786079 2.573780 4.257982 4.347542 4.355711 22 O 4.186517 5.166051 6.449839 5.974418 5.536528 23 O 3.366774 5.951650 5.243823 5.305304 2.916104 11 12 13 14 15 11 H 0.000000 12 H 2.530683 0.000000 13 H 4.299643 2.506220 0.000000 14 H 2.419786 3.603428 4.444656 0.000000 15 C 4.376458 3.866386 2.853397 5.158046 0.000000 16 C 3.527954 3.819942 3.290010 4.054074 1.476014 17 C 2.349371 3.198201 3.677959 3.603692 2.336804 18 C 2.914554 2.939180 3.627309 4.686546 2.279730 19 O 4.063445 3.339888 3.085151 5.439465 1.415043 20 H 4.168135 4.702284 3.940806 4.184926 2.264077 21 H 2.138642 3.818622 4.636582 3.434225 3.362575 22 O 3.171597 3.218036 4.457727 5.333078 3.408524 23 O 5.536654 4.711290 3.111444 6.104034 1.221569 16 17 18 19 20 16 C 0.000000 17 C 1.419898 0.000000 18 C 2.329219 1.498330 0.000000 19 O 2.353108 2.364699 1.403067 0.000000 20 H 1.088531 2.258018 3.377828 3.376083 0.000000 21 H 2.230354 1.093042 2.284232 3.375323 2.713781 22 O 3.534324 2.506698 1.220484 2.235136 4.558937 23 O 2.498306 3.548096 3.402330 2.233280 2.951582 21 22 23 21 H 0.000000 22 O 2.957961 0.000000 23 O 4.553914 4.433669 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 -1.333758 1.329930 0.310703 2 6 0 -2.516220 0.679299 -0.311714 3 6 0 -2.297374 -0.768745 -0.641416 4 6 0 -1.176333 -1.361116 0.160169 5 6 0 -0.788189 -0.737134 1.364354 6 6 0 -0.760426 0.658909 1.390331 7 1 0 -2.717089 -1.294640 -1.523113 8 1 0 -3.291413 1.276163 -0.847529 9 1 0 -3.184694 0.604359 0.643493 10 1 0 -1.121690 2.383973 0.084648 11 1 0 -1.039692 -2.450389 0.016416 12 1 0 -0.264207 -1.314293 2.140626 13 1 0 -0.126421 1.188030 2.117552 14 1 0 -3.153409 -1.272792 -0.012392 15 6 0 1.369691 1.188333 -0.312164 16 6 0 0.253158 0.635226 -1.103394 17 6 0 0.286984 -0.777371 -0.963629 18 6 0 1.526304 -1.082088 -0.178626 19 8 0 2.097294 0.120472 0.264563 20 1 0 -0.320384 1.222439 -1.818327 21 1 0 -0.154526 -1.482352 -1.672719 22 8 0 2.111839 -2.110032 0.121477 23 8 0 1.789680 2.308064 -0.063082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2889943 0.8754553 0.6577922 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1640815279 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 -0.010421 0.004714 0.020180 Ang= -2.66 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) = 0.918844278294E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.0002 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 0.014798033 0.000221105 -0.024957122 2 6 -0.015915777 -0.010424497 0.039633989 3 6 -0.012970905 0.017331388 0.074836722 4 6 0.009575756 0.000380712 -0.023016922 5 6 -0.006054469 -0.006387645 -0.005601185 6 6 -0.006051247 0.008897282 0.001193139 7 1 0.002995245 -0.007560074 -0.038944773 8 1 0.007144364 0.004158669 -0.030625185 9 1 0.001019423 0.000223342 -0.002469382 10 1 -0.001905808 -0.003266055 0.005054863 11 1 -0.003733696 -0.000019667 0.006246645 12 1 0.000716018 0.000423874 0.002767597 13 1 -0.000034288 -0.001505597 0.003877916 14 1 0.000854646 -0.003982913 0.000550062 15 6 0.000699424 0.001699736 -0.005852027 16 6 -0.002233748 -0.008528656 0.019383175 17 6 0.002186168 -0.000952268 0.005172338 18 6 0.002680859 0.001358205 -0.000652681 19 8 0.000762133 0.000281757 -0.002580337 20 1 0.001862920 0.002909531 -0.006894503 21 1 0.004389901 0.005347681 -0.018915364 22 8 -0.000639756 0.000144332 0.001252427 23 8 -0.000145196 -0.000750244 0.000540607 ------------------------------------------------------------------- Cartesian Forces: Max 0.074836722 RMS 0.013952002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013767834 RMS 0.003596721 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05371 0.00130 0.00305 0.00465 0.00827 Eigenvalues --- 0.01136 0.01397 0.01550 0.01635 0.01801 Eigenvalues --- 0.02073 0.02239 0.02591 0.02623 0.02818 Eigenvalues --- 0.02920 0.03197 0.03461 0.03634 0.04252 Eigenvalues --- 0.04804 0.05102 0.06113 0.07718 0.08038 Eigenvalues --- 0.09243 0.10144 0.10598 0.10863 0.11131 Eigenvalues --- 0.11589 0.13157 0.13303 0.14888 0.16940 Eigenvalues --- 0.17588 0.19180 0.22516 0.24790 0.25556 Eigenvalues --- 0.29390 0.30019 0.30837 0.32182 0.33843 Eigenvalues --- 0.34767 0.35821 0.35979 0.36374 0.36823 Eigenvalues --- 0.37605 0.39445 0.40934 0.41564 0.46050 Eigenvalues --- 0.49312 0.53878 0.68863 0.76654 0.82305 Eigenvalues --- 1.18275 1.20137 1.56229 Eigenvectors required to have negative eigenvalues: R13 D75 D7 D77 D23 1 -0.43438 0.20717 0.19108 -0.18544 0.17724 D83 D43 D1 D89 D84 1 -0.17510 -0.17443 -0.16976 0.16494 -0.16051 RFO step: Lambda0=1.153117248D-03 Lambda=-3.82500113D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.03978559 RMS(Int)= 0.00386044 Iteration 2 RMS(Cart)= 0.00336130 RMS(Int)= 0.00162143 Iteration 3 RMS(Cart)= 0.00002216 RMS(Int)= 0.00162123 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00162123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80861 0.00025 0.00000 0.00232 0.00251 2.81111 R2 2.63519 0.00778 0.00000 0.01071 0.00994 2.64513 R3 2.07619 0.00051 0.00000 0.00008 0.00008 2.07627 R4 2.83675 0.00369 0.00000 0.02220 0.02348 2.86022 R5 2.10793 -0.00152 0.00000 -0.00944 -0.00944 2.09849 R6 2.20774 -0.00267 0.00000 -0.03116 -0.03116 2.17658 R7 2.83470 -0.00048 0.00000 -0.00822 -0.00796 2.82674 R8 2.09591 0.00218 0.00000 0.00272 0.00272 2.09862 R9 2.22196 -0.00041 0.00000 -0.03864 -0.03864 2.18332 R10 4.69193 0.00473 0.00000 0.09494 0.09495 4.78689 R11 2.66583 0.00650 0.00000 -0.00349 -0.00394 2.66190 R12 2.09227 0.00089 0.00000 0.00040 0.00037 2.09264 R13 3.65699 -0.00221 0.00000 0.10398 0.10396 3.76094 R14 2.63912 -0.00254 0.00000 -0.00057 -0.00181 2.63731 R15 2.07893 0.00004 0.00000 0.00036 0.00036 2.07929 R16 2.07937 0.00009 0.00000 -0.00156 -0.00156 2.07781 R17 4.04145 0.00466 0.00000 0.08324 0.08384 4.12529 R18 2.78926 0.00089 0.00000 0.00921 0.00932 2.79858 R19 2.67404 0.00095 0.00000 -0.00141 -0.00143 2.67261 R20 2.30843 0.00052 0.00000 -0.00081 -0.00081 2.30762 R21 2.68322 0.00179 0.00000 -0.01030 -0.01022 2.67300 R22 2.05702 0.00051 0.00000 0.00253 0.00253 2.05956 R23 2.83143 -0.00193 0.00000 -0.00568 -0.00573 2.82571 R24 2.06555 -0.00071 0.00000 -0.00410 -0.00451 2.06104 R25 2.65141 0.00098 0.00000 0.00330 0.00318 2.65459 R26 2.30638 0.00035 0.00000 0.00013 0.00013 2.30651 A1 2.02716 -0.00275 0.00000 -0.01855 -0.01770 2.00945 A2 2.07989 0.00055 0.00000 0.00143 0.00066 2.08056 A3 2.14312 0.00143 0.00000 0.00815 0.00738 2.15050 A4 1.98043 0.00089 0.00000 0.01819 0.01728 1.99771 A5 2.11744 -0.00172 0.00000 -0.02491 -0.03213 2.08531 A6 1.71217 0.00283 0.00000 0.04963 0.04917 1.76134 A7 2.10827 -0.00370 0.00000 -0.05891 -0.06441 2.04386 A8 1.77329 0.00158 0.00000 -0.00582 -0.00583 1.76747 A9 1.60023 0.00622 0.00000 0.10887 0.11117 1.71139 A10 1.95251 -0.00104 0.00000 -0.01269 -0.01414 1.93837 A11 2.18563 -0.00136 0.00000 -0.02606 -0.03862 2.14701 A12 1.76184 0.00193 0.00000 0.03810 0.03824 1.80008 A13 2.08782 -0.00529 0.00000 -0.05715 -0.05802 2.02980 A14 2.11808 -0.00107 0.00000 -0.01189 -0.02189 2.09618 A15 1.65984 0.00476 0.00000 0.05306 0.05245 1.71229 A16 1.00448 -0.00019 0.00000 0.00882 0.00876 1.01324 A17 1.51728 0.00699 0.00000 0.10796 0.11059 1.62787 A18 1.43046 -0.00607 0.00000 -0.10968 -0.11350 1.31695 A19 2.38523 0.00451 0.00000 0.03969 0.03830 2.42353 A20 2.07955 -0.00085 0.00000 0.00176 0.00278 2.08233 A21 1.99474 0.00068 0.00000 0.00904 0.00820 2.00294 A22 1.70688 -0.00003 0.00000 -0.00330 -0.00312 1.70377 A23 2.10836 -0.00019 0.00000 -0.00006 -0.00049 2.10787 A24 1.72564 -0.00010 0.00000 -0.00791 -0.00839 1.71726 A25 1.69920 0.00094 0.00000 -0.01135 -0.01112 1.68808 A26 2.05274 0.00020 0.00000 0.00713 0.00659 2.05933 A27 2.09592 0.00033 0.00000 0.00721 0.00738 2.10330 A28 2.09653 -0.00048 0.00000 -0.00689 -0.00699 2.08954 A29 2.04704 -0.00074 0.00000 0.00200 0.00142 2.04846 A30 2.11435 0.00004 0.00000 -0.00376 -0.00355 2.11079 A31 2.09952 0.00036 0.00000 0.00410 0.00432 2.10384 A32 1.27480 -0.00050 0.00000 0.01378 0.01357 1.28837 A33 1.90144 -0.00026 0.00000 0.00059 0.00072 1.90216 A34 2.36438 -0.00022 0.00000 -0.00362 -0.00369 2.36069 A35 2.01734 0.00048 0.00000 0.00302 0.00295 2.02028 A36 1.87760 -0.00115 0.00000 -0.00478 -0.00520 1.87240 A37 2.15136 0.00087 0.00000 -0.00745 -0.00821 2.14315 A38 2.23177 -0.00083 0.00000 -0.00116 -0.00201 2.22976 A39 1.91691 -0.00252 0.00000 -0.00832 -0.00840 1.90851 A40 1.83367 0.00010 0.00000 -0.00283 -0.00279 1.83087 A41 1.44722 0.00285 0.00000 0.00670 0.00675 1.45397 A42 1.84793 0.00171 0.00000 0.01017 0.01025 1.85818 A43 2.17508 -0.00011 0.00000 0.01641 0.01637 2.19146 A44 2.14458 -0.00214 0.00000 -0.02624 -0.02623 2.11836 A45 1.90476 -0.00071 0.00000 -0.00247 -0.00258 1.90219 A46 2.34191 0.00037 0.00000 0.00259 0.00264 2.34455 A47 2.03641 0.00033 0.00000 -0.00023 -0.00019 2.03622 A48 1.88474 0.00070 0.00000 -0.00005 -0.00016 1.88457 A49 0.98222 -0.00085 0.00000 -0.02106 -0.02088 0.96133 A50 1.46437 -0.00320 0.00000 -0.00615 -0.00571 1.45866 A51 1.51752 -0.00195 0.00000 0.00040 0.00032 1.51783 D1 -0.87216 -0.00313 0.00000 0.00937 0.00871 -0.86346 D2 2.67832 0.00911 0.00000 0.18790 0.18768 2.86600 D3 0.98583 0.00029 0.00000 0.03242 0.03289 1.01872 D4 2.53489 -0.00028 0.00000 0.04337 0.04281 2.57770 D5 -0.19781 0.01196 0.00000 0.22191 0.22178 0.02397 D6 -1.89031 0.00314 0.00000 0.06642 0.06699 -1.82332 D7 0.58924 0.00549 0.00000 0.02430 0.02484 0.61408 D8 -2.77696 0.00387 0.00000 0.03643 0.03653 -2.74043 D9 -2.82835 0.00234 0.00000 -0.01239 -0.01212 -2.84047 D10 0.08863 0.00073 0.00000 -0.00026 -0.00043 0.08820 D11 0.36931 -0.00189 0.00000 -0.03247 -0.03234 0.33697 D12 -2.52621 0.01377 0.00000 0.19579 0.19251 -2.33370 D13 2.11625 0.00398 0.00000 0.03990 0.03909 2.15534 D14 -0.74942 -0.00031 0.00000 -0.02746 -0.02642 -0.77584 D15 3.10440 -0.01355 0.00000 -0.20125 -0.19906 2.90534 D16 0.20888 0.00211 0.00000 0.02701 0.02579 0.23467 D17 -1.43185 -0.00768 0.00000 -0.12888 -0.12763 -1.55948 D18 1.98566 -0.01197 0.00000 -0.19623 -0.19314 1.79253 D19 -1.45000 -0.00618 0.00000 -0.09184 -0.09145 -1.54145 D20 1.93766 0.00947 0.00000 0.13642 0.13341 2.07107 D21 0.29694 -0.00031 0.00000 -0.01947 -0.02002 0.27692 D22 -2.56873 -0.00461 0.00000 -0.08682 -0.08552 -2.65426 D23 0.37051 0.00537 0.00000 0.03699 0.03693 0.40744 D24 3.04962 0.00456 0.00000 0.06008 0.06009 3.10971 D25 -1.45774 0.00576 0.00000 0.04785 0.04795 -1.40978 D26 -3.00627 -0.00964 0.00000 -0.18344 -0.18322 3.09370 D27 -0.32715 -0.01045 0.00000 -0.16036 -0.16006 -0.48721 D28 1.44868 -0.00925 0.00000 -0.17259 -0.17220 1.27648 D29 -1.44395 0.00138 0.00000 -0.02540 -0.02499 -1.46895 D30 1.23516 0.00056 0.00000 -0.00231 -0.00184 1.23333 D31 3.01099 0.00176 0.00000 -0.01455 -0.01397 2.99702 D32 2.32674 -0.00046 0.00000 -0.02328 -0.02341 2.30333 D33 -1.27733 -0.00127 0.00000 -0.00020 -0.00025 -1.27758 D34 0.49849 -0.00007 0.00000 -0.01243 -0.01239 0.48611 D35 2.29171 0.00149 0.00000 0.01323 0.01188 2.30359 D36 0.71400 0.00161 0.00000 0.00629 0.00515 0.71915 D37 0.57410 -0.00005 0.00000 -0.00671 -0.00627 0.56783 D38 -1.00361 0.00007 0.00000 -0.01365 -0.01300 -1.01661 D39 -1.78985 -0.00503 0.00000 -0.09704 -0.09574 -1.88559 D40 2.91563 -0.00491 0.00000 -0.10398 -0.10247 2.81316 D41 -0.44953 -0.00307 0.00000 -0.07275 -0.07417 -0.52370 D42 -2.02724 -0.00295 0.00000 -0.07969 -0.08090 -2.10814 D43 -0.69227 -0.00313 0.00000 -0.00442 -0.00507 -0.69734 D44 2.74151 -0.00321 0.00000 -0.03117 -0.03157 2.70994 D45 2.94252 -0.00248 0.00000 -0.03153 -0.03205 2.91047 D46 0.09311 -0.00256 0.00000 -0.05828 -0.05855 0.03456 D47 1.12531 -0.00348 0.00000 -0.01266 -0.01309 1.11222 D48 -1.72410 -0.00357 0.00000 -0.03941 -0.03959 -1.76369 D49 1.37280 0.00135 0.00000 0.00549 0.00533 1.37813 D50 -2.23964 0.00034 0.00000 0.02958 0.02986 -2.20978 D51 -0.40788 0.00077 0.00000 0.01268 0.01248 -0.39540 D52 0.99267 -0.00115 0.00000 0.00906 0.00964 1.00232 D53 2.97307 -0.00026 0.00000 0.01562 0.01627 2.98934 D54 -1.17716 -0.00179 0.00000 -0.01001 -0.00932 -1.18648 D55 -1.12377 -0.00024 0.00000 0.01012 0.00966 -1.11410 D56 0.85663 0.00066 0.00000 0.01668 0.01629 0.87292 D57 2.98959 -0.00088 0.00000 -0.00896 -0.00931 2.98029 D58 3.01498 -0.00026 0.00000 0.01525 0.01511 3.03009 D59 -1.28781 0.00063 0.00000 0.02181 0.02174 -1.26608 D60 0.84515 -0.00090 0.00000 -0.00382 -0.00386 0.84129 D61 0.18779 -0.00317 0.00000 -0.03377 -0.03394 0.15384 D62 -2.73120 -0.00153 0.00000 -0.04473 -0.04452 -2.77572 D63 3.03709 -0.00294 0.00000 -0.00455 -0.00517 3.03191 D64 0.11810 -0.00130 0.00000 -0.01551 -0.01575 0.10235 D65 -0.70647 0.00055 0.00000 0.01029 0.00953 -0.69694 D66 0.77190 -0.00201 0.00000 0.00245 0.00214 0.77403 D67 0.03259 -0.00219 0.00000 -0.01770 -0.01761 0.01498 D68 -2.89866 0.00301 0.00000 0.04416 0.04398 -2.85468 D69 -3.11799 -0.00187 0.00000 -0.01989 -0.01977 -3.13776 D70 0.23394 0.00333 0.00000 0.04198 0.04183 0.27577 D71 0.04715 0.00064 0.00000 0.00039 0.00036 0.04750 D72 -3.08746 0.00039 0.00000 0.00212 0.00208 -3.08538 D73 1.87812 0.00241 0.00000 0.02407 0.02406 1.90217 D74 -0.09306 0.00258 0.00000 0.02598 0.02599 -0.06708 D75 -2.74438 0.00420 0.00000 0.03362 0.03351 -2.71087 D76 -1.48647 -0.00284 0.00000 -0.04255 -0.04256 -1.52903 D77 2.82553 -0.00267 0.00000 -0.04064 -0.04063 2.78490 D78 0.17421 -0.00104 0.00000 -0.03299 -0.03310 0.14112 D79 -1.90315 -0.00026 0.00000 -0.02031 -0.02030 -1.92345 D80 1.25484 0.00093 0.00000 -0.01215 -0.01210 1.24274 D81 0.12524 -0.00230 0.00000 -0.02650 -0.02656 0.09868 D82 -2.99995 -0.00112 0.00000 -0.01834 -0.01836 -3.01831 D83 2.78730 -0.00320 0.00000 -0.01924 -0.01934 2.76795 D84 -0.33790 -0.00202 0.00000 -0.01107 -0.01115 -0.34905 D85 0.58950 -0.00006 0.00000 -0.01195 -0.01187 0.57763 D86 -0.39481 0.00064 0.00000 0.00931 0.00923 -0.38559 D87 -1.31724 0.00106 0.00000 -0.00821 -0.00819 -1.32543 D88 -2.30155 0.00176 0.00000 0.01305 0.01291 -2.28864 D89 2.39392 0.00181 0.00000 -0.01175 -0.01167 2.38224 D90 1.40960 0.00251 0.00000 0.00951 0.00943 1.41903 D91 -0.10593 0.00102 0.00000 0.01645 0.01639 -0.08954 D92 3.02250 0.00007 0.00000 0.00993 0.00986 3.03237 Item Value Threshold Converged? Maximum Force 0.013768 0.000450 NO RMS Force 0.003597 0.000300 NO Maximum Displacement 0.320244 0.001800 NO RMS Displacement 0.040639 0.001200 NO Predicted change in Energy=-2.734300D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464685 -1.052260 2.000466 2 6 0 0.753604 -0.562430 2.699555 3 6 0 0.928047 0.940862 2.675805 4 6 0 -0.365537 1.627364 2.370989 5 6 0 -1.578474 0.962176 2.636518 6 6 0 -1.653460 -0.401937 2.351427 7 1 0 1.892007 1.434331 2.429682 8 1 0 1.676939 -1.179201 2.685471 9 1 0 0.459311 -0.737509 3.799269 10 1 0 -0.438680 -2.029553 1.499071 11 1 0 -0.314501 2.733565 2.369762 12 1 0 -2.501598 1.533737 2.814975 13 1 0 -2.628268 -0.890193 2.208891 14 1 0 0.997890 1.214836 3.796038 15 6 0 -1.546271 -0.403277 -0.467194 16 6 0 -0.238617 0.012355 0.090025 17 6 0 -0.330827 1.390443 0.395241 18 6 0 -1.679724 1.838142 -0.069478 19 8 0 -2.404746 0.719719 -0.513094 20 1 0 0.664136 -0.589949 -0.010416 21 1 0 0.508414 2.084452 0.454822 22 8 0 -2.235919 2.921134 -0.156226 23 8 0 -2.018380 -1.449441 -0.884138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487578 0.000000 3 C 2.523553 1.513565 0.000000 4 C 2.706936 2.481054 1.495847 0.000000 5 C 2.388104 2.786931 2.506919 1.408615 0.000000 6 C 1.399742 2.437398 2.927885 2.403579 1.395602 7 H 3.452732 2.314270 1.110543 2.266541 3.508553 8 H 2.252088 1.110474 2.248466 3.485314 3.896871 9 H 2.046589 1.151795 2.073359 2.883224 2.897151 10 H 1.098715 2.239454 3.475055 3.760137 3.397552 11 H 3.806758 3.480402 2.202583 1.107378 2.192397 12 H 3.391138 3.873445 3.483294 2.183723 1.100312 13 H 2.179633 3.432964 4.027177 3.388853 2.171683 14 H 3.240822 2.102528 1.155363 2.014914 2.836543 15 C 2.771345 3.917022 4.219882 3.684145 3.390948 16 C 2.198703 2.850356 2.984876 2.797707 3.030182 17 C 2.925998 3.209294 2.643456 1.990205 2.600645 18 C 3.757048 4.399020 3.891293 2.779819 2.846046 19 O 3.636169 4.684036 4.617953 3.646934 3.265205 20 H 2.351939 2.711587 3.103033 3.412886 3.800612 21 H 3.629724 3.479214 2.533112 2.155091 3.220932 22 O 4.855558 5.406289 4.685356 3.399852 3.474071 23 O 3.300403 4.616659 5.202708 4.774356 4.290039 6 7 8 9 10 6 C 0.000000 7 H 3.993537 0.000000 8 H 3.436173 2.634812 0.000000 9 H 2.583148 2.940286 1.708291 0.000000 10 H 2.202574 4.277456 2.570308 2.786875 0.000000 11 H 3.409476 2.561303 4.401732 3.832836 4.843636 12 H 2.163573 4.411586 4.983671 3.859323 4.322530 13 H 1.099528 5.087735 4.341136 3.476458 2.568323 14 H 3.424984 1.647590 2.725047 2.025273 4.226801 15 C 2.820658 4.857000 4.574980 4.726180 2.781678 16 C 2.699510 3.469232 3.438823 3.848102 2.488940 17 C 2.964565 3.013613 3.984890 4.091443 3.595337 18 C 3.298397 4.377913 5.287844 5.116312 4.354262 19 O 3.166705 5.256680 5.522397 5.377993 3.933538 20 H 3.314348 3.399920 2.939523 3.818040 2.359494 21 H 3.801703 2.497410 4.122218 4.376209 4.348848 22 O 4.203616 5.092865 6.340225 6.024606 5.520813 23 O 3.420425 5.881213 5.144951 5.346035 2.917476 11 12 13 14 15 11 H 0.000000 12 H 2.534008 0.000000 13 H 4.302444 2.501764 0.000000 14 H 2.462351 3.648369 4.483214 0.000000 15 C 4.405151 3.929034 2.927326 5.221704 0.000000 16 C 3.550766 3.855002 3.318828 4.087719 1.480947 17 C 2.388090 3.253904 3.710642 3.655372 2.332066 18 C 2.935218 3.014665 3.678928 4.743453 2.280339 19 O 4.090912 3.427543 3.170329 5.512866 1.414286 20 H 4.203417 4.744971 3.981884 4.225841 2.264816 21 H 2.183010 3.864425 4.665196 3.487054 3.355688 22 O 3.179253 3.289908 4.502659 5.384178 3.409402 23 O 5.566741 4.776640 3.201804 6.172544 1.221142 16 17 18 19 20 16 C 0.000000 17 C 1.414492 0.000000 18 C 2.331465 1.495300 0.000000 19 O 2.357166 2.361373 1.404750 0.000000 20 H 1.089872 2.253100 3.375321 3.374308 0.000000 21 H 2.232648 1.090653 2.263517 3.359444 2.719028 22 O 3.537068 2.505296 1.220553 2.236534 4.556235 23 O 2.500679 3.542540 3.403904 2.234325 2.949238 21 22 23 21 H 0.000000 22 O 2.933391 0.000000 23 O 4.545976 4.436113 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 -1.292244 1.347830 0.310346 2 6 0 -2.485261 0.730039 -0.328350 3 6 0 -2.337664 -0.744204 -0.637710 4 6 0 -1.235080 -1.354754 0.167954 5 6 0 -0.841701 -0.742342 1.373940 6 6 0 -0.779539 0.651383 1.410970 7 1 0 -2.627680 -1.189868 -1.612687 8 1 0 -3.106854 1.333100 -1.023398 9 1 0 -3.217946 0.701361 0.559897 10 1 0 -1.057105 2.400582 0.101545 11 1 0 -1.094351 -2.442092 0.012462 12 1 0 -0.358307 -1.331249 2.167795 13 1 0 -0.172296 1.163588 2.171145 14 1 0 -3.230211 -1.220284 -0.079526 15 6 0 1.406677 1.171273 -0.293814 16 6 0 0.263384 0.651988 -1.078943 17 6 0 0.284785 -0.758141 -0.970018 18 6 0 1.510608 -1.104178 -0.186732 19 8 0 2.115885 0.081308 0.262249 20 1 0 -0.275091 1.256866 -1.808319 21 1 0 -0.145704 -1.456449 -1.688746 22 8 0 2.070044 -2.149177 0.104400 23 8 0 1.854291 2.279254 -0.042402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2812070 0.8672473 0.6532928 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 470.2018071904 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.004059 0.004180 0.010101 Ang= -1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.166060423836E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9996 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 0.010331341 0.007065684 -0.017700521 2 6 -0.004904762 -0.003955029 0.028331919 3 6 -0.011979645 0.009719736 0.051045652 4 6 0.006163564 0.002868534 -0.018184797 5 6 -0.005065191 -0.006203432 -0.005492060 6 6 -0.003139576 0.005618697 -0.000590328 7 1 -0.002340896 -0.007819418 -0.028692182 8 1 0.003440471 0.002489981 -0.021313248 9 1 0.001264293 -0.004253505 -0.000863925 10 1 -0.002129464 -0.002873988 0.005434593 11 1 -0.003474482 -0.000964632 0.005276721 12 1 0.000959045 0.000960844 0.001944791 13 1 -0.000369673 -0.001097786 0.003164370 14 1 0.002418787 -0.002633755 0.001972215 15 6 0.000810993 0.002006165 -0.004525218 16 6 -0.003235104 -0.010188356 0.015734772 17 6 0.002233179 0.003666510 0.006005844 18 6 0.001530334 -0.000046414 -0.000730019 19 8 0.001027060 -0.000235396 -0.002127079 20 1 0.001571521 0.002819324 -0.006194486 21 1 0.005603130 0.004058182 -0.014413260 22 8 -0.000564387 -0.000412495 0.001253876 23 8 -0.000150539 -0.000589451 0.000662370 ------------------------------------------------------------------- Cartesian Forces: Max 0.051045652 RMS 0.010018610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010431859 RMS 0.002815503 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05144 0.00047 0.00293 0.00626 0.00817 Eigenvalues --- 0.01096 0.01249 0.01402 0.01629 0.01760 Eigenvalues --- 0.01939 0.02135 0.02290 0.02672 0.02696 Eigenvalues --- 0.02892 0.03188 0.03395 0.03550 0.04342 Eigenvalues --- 0.04890 0.05085 0.06133 0.07649 0.08004 Eigenvalues --- 0.09041 0.10057 0.10504 0.10960 0.11088 Eigenvalues --- 0.11554 0.13149 0.13292 0.14859 0.16936 Eigenvalues --- 0.17565 0.19137 0.22477 0.24764 0.25541 Eigenvalues --- 0.29382 0.30003 0.30819 0.32163 0.33843 Eigenvalues --- 0.34760 0.35802 0.35993 0.36374 0.36819 Eigenvalues --- 0.37573 0.39422 0.40827 0.41586 0.46039 Eigenvalues --- 0.49193 0.53845 0.68782 0.76661 0.82291 Eigenvalues --- 1.18267 1.20137 1.55828 Eigenvectors required to have negative eigenvalues: R13 D75 D77 D7 D23 1 -0.42538 0.21858 -0.19890 0.19181 0.18510 D43 D83 D68 D70 D1 1 -0.17806 -0.17765 0.16941 0.16685 -0.16587 RFO step: Lambda0=2.443091516D-03 Lambda=-2.76562179D-02. 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)= 0.03585906 RMS(Int)= 0.00278009 Iteration 2 RMS(Cart)= 0.00240518 RMS(Int)= 0.00117335 Iteration 3 RMS(Cart)= 0.00000750 RMS(Int)= 0.00117330 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00117330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81111 -0.00039 0.00000 0.00016 0.00026 2.81137 R2 2.64513 0.00394 0.00000 0.00089 0.00070 2.64583 R3 2.07627 0.00003 0.00000 0.00257 0.00257 2.07884 R4 2.86022 0.00004 0.00000 -0.00163 -0.00072 2.85950 R5 2.09849 0.00175 0.00000 0.00562 0.00562 2.10411 R6 2.17658 -0.00050 0.00000 -0.00713 -0.00713 2.16945 R7 2.82674 0.00117 0.00000 -0.01829 -0.01821 2.80853 R8 2.09862 0.00085 0.00000 0.00790 0.00790 2.10653 R9 2.18332 0.00143 0.00000 -0.02021 -0.02021 2.16311 R10 4.78689 0.00323 0.00000 0.08705 0.08706 4.87395 R11 2.66190 0.00368 0.00000 -0.01582 -0.01643 2.64547 R12 2.09264 -0.00025 0.00000 -0.00579 -0.00552 2.08712 R13 3.76094 -0.00315 0.00000 0.13447 0.13406 3.89500 R14 2.63731 -0.00373 0.00000 0.01114 0.01037 2.64768 R15 2.07929 0.00001 0.00000 0.00027 0.00027 2.07956 R16 2.07781 0.00041 0.00000 0.00018 0.00018 2.07799 R17 4.12529 0.00351 0.00000 0.07584 0.07668 4.20197 R18 2.79858 0.00005 0.00000 0.00365 0.00366 2.80225 R19 2.67261 0.00017 0.00000 -0.00221 -0.00224 2.67038 R20 2.30762 0.00034 0.00000 -0.00047 -0.00047 2.30715 R21 2.67300 0.00409 0.00000 -0.01680 -0.01676 2.65624 R22 2.05956 0.00031 0.00000 0.00186 0.00186 2.06142 R23 2.82571 -0.00137 0.00000 -0.00584 -0.00583 2.81988 R24 2.06104 0.00014 0.00000 -0.00397 -0.00468 2.05635 R25 2.65459 0.00088 0.00000 0.00353 0.00350 2.65809 R26 2.30651 -0.00020 0.00000 -0.00003 -0.00003 2.30648 A1 2.00945 0.00137 0.00000 0.01437 0.01446 2.02391 A2 2.08056 -0.00142 0.00000 -0.00949 -0.00929 2.07126 A3 2.15050 -0.00082 0.00000 -0.00857 -0.00900 2.14150 A4 1.99771 -0.00291 0.00000 -0.02563 -0.02587 1.97183 A5 2.08531 -0.00149 0.00000 -0.05375 -0.05520 2.03012 A6 1.76134 0.00113 0.00000 0.01674 0.01727 1.77862 A7 2.04386 -0.00052 0.00000 0.01656 0.01177 2.05562 A8 1.76747 0.00465 0.00000 0.04652 0.04657 1.81403 A9 1.71139 0.00279 0.00000 0.04541 0.04499 1.75638 A10 1.93837 0.00072 0.00000 0.03987 0.03941 1.97778 A11 2.14701 -0.00316 0.00000 -0.05478 -0.06178 2.08523 A12 1.80008 0.00113 0.00000 0.00359 0.00170 1.80178 A13 2.02980 -0.00331 0.00000 -0.02049 -0.02190 2.00790 A14 2.09618 -0.00268 0.00000 -0.06419 -0.07056 2.02563 A15 1.71229 0.00374 0.00000 0.04711 0.04632 1.75862 A16 1.01324 -0.00031 0.00000 0.01226 0.01218 1.02542 A17 1.62787 0.00565 0.00000 0.10858 0.11324 1.74111 A18 1.31695 -0.00566 0.00000 -0.13220 -0.13565 1.18131 A19 2.42353 0.00324 0.00000 0.04169 0.03976 2.46329 A20 2.08233 -0.00041 0.00000 -0.00751 -0.00708 2.07525 A21 2.00294 0.00092 0.00000 0.01704 0.01602 2.01897 A22 1.70377 -0.00039 0.00000 -0.00969 -0.00928 1.69448 A23 2.10787 -0.00059 0.00000 0.00922 0.00890 2.11676 A24 1.71726 -0.00064 0.00000 -0.01530 -0.01611 1.70114 A25 1.68808 0.00127 0.00000 -0.01651 -0.01618 1.67190 A26 2.05933 -0.00099 0.00000 -0.00150 -0.00172 2.05761 A27 2.10330 -0.00019 0.00000 0.00288 0.00289 2.10619 A28 2.08954 0.00109 0.00000 0.00398 0.00399 2.09353 A29 2.04846 -0.00134 0.00000 0.00723 0.00734 2.05580 A30 2.11079 0.00082 0.00000 0.00132 0.00119 2.11198 A31 2.10384 0.00026 0.00000 -0.00609 -0.00606 2.09778 A32 1.28837 -0.00057 0.00000 0.01915 0.01877 1.30714 A33 1.90216 -0.00005 0.00000 -0.00201 -0.00202 1.90015 A34 2.36069 -0.00028 0.00000 -0.00169 -0.00168 2.35901 A35 2.02028 0.00034 0.00000 0.00369 0.00370 2.02398 A36 1.87240 -0.00086 0.00000 0.00114 0.00107 1.87348 A37 2.14315 0.00074 0.00000 -0.00248 -0.00266 2.14049 A38 2.22976 -0.00107 0.00000 -0.00638 -0.00654 2.22322 A39 1.90851 -0.00188 0.00000 -0.01104 -0.01106 1.89744 A40 1.83087 -0.00012 0.00000 -0.01430 -0.01431 1.81656 A41 1.45397 0.00238 0.00000 -0.00585 -0.00572 1.44825 A42 1.85818 0.00047 0.00000 0.00607 0.00590 1.86408 A43 2.19146 0.00006 0.00000 0.01185 0.01151 2.20296 A44 2.11836 -0.00086 0.00000 -0.00250 -0.00254 2.11582 A45 1.90219 -0.00037 0.00000 -0.00163 -0.00165 1.90054 A46 2.34455 0.00039 0.00000 0.00304 0.00305 2.34760 A47 2.03622 -0.00004 0.00000 -0.00146 -0.00145 2.03477 A48 1.88457 0.00099 0.00000 -0.00099 -0.00108 1.88349 A49 0.96133 -0.00026 0.00000 -0.01923 -0.01922 0.94211 A50 1.45866 -0.00287 0.00000 0.00027 0.00086 1.45952 A51 1.51783 -0.00208 0.00000 0.01151 0.01146 1.52929 D1 -0.86346 -0.00287 0.00000 0.03836 0.03846 -0.82499 D2 2.86600 0.00563 0.00000 0.13810 0.13551 3.00151 D3 1.01872 0.00209 0.00000 0.09207 0.09189 1.11060 D4 2.57770 0.00018 0.00000 0.05232 0.05277 2.63047 D5 0.02397 0.00868 0.00000 0.15206 0.14982 0.17379 D6 -1.82332 0.00514 0.00000 0.10604 0.10620 -1.71712 D7 0.61408 0.00518 0.00000 0.00653 0.00570 0.61979 D8 -2.74043 0.00383 0.00000 0.01863 0.01839 -2.72204 D9 -2.84047 0.00190 0.00000 -0.00800 -0.00906 -2.84953 D10 0.08820 0.00056 0.00000 0.00410 0.00363 0.09183 D11 0.33697 -0.00183 0.00000 -0.03520 -0.03533 0.30164 D12 -2.33370 0.00982 0.00000 0.15036 0.14860 -2.18510 D13 2.15534 0.00314 0.00000 0.03285 0.03255 2.18789 D14 -0.77584 -0.00113 0.00000 -0.05967 -0.05756 -0.83340 D15 2.90534 -0.01043 0.00000 -0.15690 -0.15778 2.74756 D16 0.23467 0.00122 0.00000 0.02867 0.02615 0.26082 D17 -1.55948 -0.00547 0.00000 -0.08884 -0.08990 -1.64938 D18 1.79253 -0.00973 0.00000 -0.18136 -0.18001 1.61252 D19 -1.54145 -0.00462 0.00000 -0.07060 -0.07051 -1.61196 D20 2.07107 0.00703 0.00000 0.11496 0.11342 2.18449 D21 0.27692 0.00035 0.00000 -0.00255 -0.00263 0.27429 D22 -2.65426 -0.00392 0.00000 -0.09507 -0.09274 -2.74700 D23 0.40744 0.00358 0.00000 0.00553 0.00576 0.41320 D24 3.10971 0.00325 0.00000 0.05113 0.05156 -3.12191 D25 -1.40978 0.00469 0.00000 0.03162 0.03216 -1.37762 D26 3.09370 -0.00787 0.00000 -0.17214 -0.17024 2.92346 D27 -0.48721 -0.00820 0.00000 -0.12654 -0.12444 -0.61165 D28 1.27648 -0.00676 0.00000 -0.14605 -0.14384 1.13264 D29 -1.46895 0.00045 0.00000 -0.03037 -0.03098 -1.49993 D30 1.23333 0.00012 0.00000 0.01523 0.01482 1.24815 D31 2.99702 0.00156 0.00000 -0.00428 -0.00458 2.99244 D32 2.30333 -0.00082 0.00000 -0.03760 -0.03800 2.26533 D33 -1.27758 -0.00115 0.00000 0.00800 0.00781 -1.26978 D34 0.48611 0.00029 0.00000 -0.01151 -0.01159 0.47451 D35 2.30359 0.00204 0.00000 0.05424 0.05370 2.35729 D36 0.71915 0.00256 0.00000 0.03798 0.03772 0.75687 D37 0.56783 -0.00055 0.00000 -0.01148 -0.01090 0.55693 D38 -1.01661 -0.00004 0.00000 -0.02774 -0.02688 -1.04349 D39 -1.88559 -0.00381 0.00000 -0.06221 -0.06313 -1.94871 D40 2.81316 -0.00330 0.00000 -0.07848 -0.07911 2.73405 D41 -0.52370 -0.00333 0.00000 -0.07134 -0.07332 -0.59702 D42 -2.10814 -0.00282 0.00000 -0.08760 -0.08930 -2.19744 D43 -0.69734 -0.00206 0.00000 0.02992 0.02992 -0.66742 D44 2.70994 -0.00186 0.00000 0.00685 0.00667 2.71661 D45 2.91047 -0.00210 0.00000 -0.02011 -0.02002 2.89044 D46 0.03456 -0.00189 0.00000 -0.04317 -0.04328 -0.00872 D47 1.11222 -0.00303 0.00000 0.00690 0.00734 1.11956 D48 -1.76369 -0.00283 0.00000 -0.01616 -0.01591 -1.77960 D49 1.37813 0.00075 0.00000 -0.00269 -0.00279 1.37534 D50 -2.20978 0.00047 0.00000 0.03910 0.03989 -2.16990 D51 -0.39540 0.00035 0.00000 0.01269 0.01249 -0.38292 D52 1.00232 -0.00102 0.00000 -0.00708 -0.00655 0.99577 D53 2.98934 -0.00138 0.00000 -0.01219 -0.01161 2.97773 D54 -1.18648 -0.00171 0.00000 -0.01649 -0.01573 -1.20221 D55 -1.11410 -0.00033 0.00000 0.00696 0.00678 -1.10732 D56 0.87292 -0.00070 0.00000 0.00184 0.00172 0.87464 D57 2.98029 -0.00102 0.00000 -0.00245 -0.00241 2.97788 D58 3.03009 0.00012 0.00000 0.00511 0.00493 3.03502 D59 -1.26608 -0.00025 0.00000 -0.00001 -0.00013 -1.26621 D60 0.84129 -0.00057 0.00000 -0.00431 -0.00426 0.83703 D61 0.15384 -0.00182 0.00000 -0.02346 -0.02343 0.13041 D62 -2.77572 -0.00055 0.00000 -0.03646 -0.03692 -2.81264 D63 3.03191 -0.00222 0.00000 -0.00075 -0.00052 3.03140 D64 0.10235 -0.00096 0.00000 -0.01375 -0.01401 0.08834 D65 -0.69694 0.00030 0.00000 0.01642 0.01556 -0.68138 D66 0.77403 -0.00175 0.00000 0.00842 0.00796 0.78199 D67 0.01498 -0.00182 0.00000 -0.01202 -0.01201 0.00297 D68 -2.85468 0.00259 0.00000 0.01600 0.01601 -2.83867 D69 -3.13776 -0.00146 0.00000 -0.01212 -0.01212 3.13331 D70 0.27577 0.00294 0.00000 0.01590 0.01590 0.29167 D71 0.04750 0.00054 0.00000 -0.00431 -0.00431 0.04319 D72 -3.08538 0.00026 0.00000 -0.00420 -0.00420 -3.08958 D73 1.90217 0.00142 0.00000 0.00336 0.00333 1.90550 D74 -0.06708 0.00221 0.00000 0.02203 0.02208 -0.04500 D75 -2.71087 0.00312 0.00000 -0.00755 -0.00775 -2.71862 D76 -1.52903 -0.00290 0.00000 -0.02560 -0.02554 -1.55457 D77 2.78490 -0.00211 0.00000 -0.00692 -0.00679 2.77811 D78 0.14112 -0.00120 0.00000 -0.03650 -0.03662 0.10449 D79 -1.92345 -0.00001 0.00000 -0.00914 -0.00909 -1.93254 D80 1.24274 0.00078 0.00000 -0.00673 -0.00665 1.23608 D81 0.09868 -0.00200 0.00000 -0.02551 -0.02554 0.07315 D82 -3.01831 -0.00120 0.00000 -0.02311 -0.02310 -3.04141 D83 2.76795 -0.00256 0.00000 0.00740 0.00721 2.77516 D84 -0.34905 -0.00176 0.00000 0.00981 0.00965 -0.33940 D85 0.57763 0.00052 0.00000 -0.01090 -0.01105 0.56658 D86 -0.38559 0.00062 0.00000 0.00960 0.00947 -0.37612 D87 -1.32543 0.00114 0.00000 0.00548 0.00547 -1.31996 D88 -2.28864 0.00124 0.00000 0.02598 0.02599 -2.26266 D89 2.38224 0.00178 0.00000 -0.03121 -0.03126 2.35099 D90 1.41903 0.00188 0.00000 -0.01071 -0.01074 1.40829 D91 -0.08954 0.00082 0.00000 0.01842 0.01835 -0.07119 D92 3.03237 0.00019 0.00000 0.01657 0.01648 3.04884 Item Value Threshold Converged? Maximum Force 0.010432 0.000450 NO RMS Force 0.002816 0.000300 NO Maximum Displacement 0.222606 0.001800 NO RMS Displacement 0.036060 0.001200 NO Predicted change in Energy=-1.668199D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464110 -1.037679 2.026744 2 6 0 0.759534 -0.562126 2.726630 3 6 0 0.889516 0.945459 2.730654 4 6 0 -0.382781 1.646485 2.416574 5 6 0 -1.594685 0.984635 2.646851 6 6 0 -1.656332 -0.386616 2.365918 7 1 0 1.818972 1.416908 2.335103 8 1 0 1.683846 -1.162250 2.567673 9 1 0 0.523454 -0.822211 3.819599 10 1 0 -0.443314 -2.022885 1.537768 11 1 0 -0.327633 2.749244 2.389914 12 1 0 -2.521734 1.553182 2.815173 13 1 0 -2.629596 -0.880250 2.230791 14 1 0 1.002775 1.195750 3.841865 15 6 0 -1.536512 -0.406278 -0.478255 16 6 0 -0.234423 0.010018 0.096380 17 6 0 -0.319114 1.385549 0.373003 18 6 0 -1.662886 1.837309 -0.092717 19 8 0 -2.387533 0.719844 -0.545134 20 1 0 0.670364 -0.591762 0.000513 21 1 0 0.515902 2.079636 0.444559 22 8 0 -2.219160 2.920317 -0.178557 23 8 0 -2.003888 -1.454914 -0.893587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487715 0.000000 3 C 2.502125 1.513183 0.000000 4 C 2.713543 2.505790 1.486211 0.000000 5 C 2.398434 2.818011 2.485923 1.399923 0.000000 6 C 1.400112 2.448944 2.896342 2.399583 1.401090 7 H 3.366384 2.278657 1.114726 2.215188 3.455011 8 H 2.218522 1.113449 2.258310 3.490383 3.919713 9 H 2.058164 1.148024 2.108188 2.980638 3.021017 10 H 1.100074 2.234738 3.465614 3.773625 3.406009 11 H 3.806744 3.501497 2.202542 1.104458 2.187529 12 H 3.401175 3.905008 3.465991 2.177775 1.100453 13 H 2.180767 3.439951 3.995901 3.386308 2.173003 14 H 3.230266 2.095959 1.144667 2.038230 2.866954 15 C 2.797094 3.945555 4.243808 3.731617 3.421156 16 C 2.208332 2.869410 3.012920 2.843120 3.050425 17 C 2.937332 3.239827 2.685700 2.061146 2.637840 18 C 3.767590 4.424265 3.909165 2.823405 2.870006 19 O 3.661011 4.717194 4.639045 3.694511 3.299620 20 H 2.364633 2.727736 3.140819 3.457776 3.823425 21 H 3.630618 3.499444 2.579182 2.209998 3.240940 22 O 4.858939 5.425877 4.693340 3.424856 3.481345 23 O 3.327662 4.641071 5.221944 4.817035 4.318975 6 7 8 9 10 6 C 0.000000 7 H 3.915531 0.000000 8 H 3.434982 2.593146 0.000000 9 H 2.656012 2.982574 1.740533 0.000000 10 H 2.198777 4.193550 2.515196 2.753727 0.000000 11 H 3.405824 2.527060 4.401980 3.940004 4.848995 12 H 2.171075 4.369298 5.012158 3.990555 4.328955 13 H 1.099625 5.007751 4.335758 3.531204 2.562367 14 H 3.428287 1.727837 2.765428 2.074225 4.214220 15 C 2.846763 4.743233 4.496652 4.784141 2.805860 16 C 2.707387 3.347782 3.340847 3.889645 2.500786 17 C 2.983359 2.902108 3.914040 4.178893 3.604099 18 C 3.315233 4.265486 5.222609 5.211462 4.364280 19 O 3.198927 5.145517 5.459668 5.468334 3.954875 20 H 3.324265 3.286999 2.818317 3.828851 2.377299 21 H 3.806917 2.389844 4.047411 4.451030 4.352687 22 O 4.210337 4.988510 6.280334 6.124843 5.525817 23 O 3.447670 5.769407 5.066099 5.385340 2.944396 11 12 13 14 15 11 H 0.000000 12 H 2.534855 0.000000 13 H 4.300881 2.504940 0.000000 14 H 2.508284 3.688362 4.483241 0.000000 15 C 4.432280 3.956869 2.959461 5.260980 0.000000 16 C 3.573841 3.873626 3.329435 4.118892 1.482884 17 C 2.434680 3.292997 3.731427 3.717044 2.327519 18 C 2.962766 3.045352 3.703828 4.795652 2.279977 19 O 4.120214 3.464698 3.213200 5.564749 1.413103 20 H 4.227003 4.765772 3.993382 4.249903 2.265817 21 H 2.223586 3.888984 4.673938 3.544008 3.353171 22 O 3.194399 3.305001 4.518597 5.433120 3.409115 23 O 5.591615 4.803302 3.237821 6.204075 1.220892 16 17 18 19 20 16 C 0.000000 17 C 1.405624 0.000000 18 C 2.327070 1.492214 0.000000 19 O 2.356115 2.358919 1.406600 0.000000 20 H 1.090857 2.242225 3.369441 3.371762 0.000000 21 H 2.228796 1.088176 2.257100 3.355363 2.712453 22 O 3.533357 2.503978 1.220539 2.237143 4.551496 23 O 2.501414 3.537081 3.405350 2.235660 2.948911 21 22 23 21 H 0.000000 22 O 2.928409 0.000000 23 O 4.542358 4.438497 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 -1.307952 1.335217 0.314555 2 6 0 -2.499078 0.742180 -0.350893 3 6 0 -2.349508 -0.739586 -0.618708 4 6 0 -1.265256 -1.374407 0.175157 5 6 0 -0.860289 -0.770697 1.371535 6 6 0 -0.804581 0.628656 1.413510 7 1 0 -2.488660 -1.126483 -1.654836 8 1 0 -2.987702 1.364399 -1.134384 9 1 0 -3.286644 0.794365 0.482758 10 1 0 -1.073056 2.394057 0.130584 11 1 0 -1.109181 -2.452922 -0.004494 12 1 0 -0.382423 -1.363631 2.165935 13 1 0 -0.215095 1.135587 2.191137 14 1 0 -3.274071 -1.191162 -0.117186 15 6 0 1.421844 1.175624 -0.274068 16 6 0 0.278282 0.664291 -1.067636 17 6 0 0.310090 -0.738948 -0.992234 18 6 0 1.520060 -1.100948 -0.197480 19 8 0 2.130308 0.078633 0.265886 20 1 0 -0.250433 1.276378 -1.799606 21 1 0 -0.119090 -1.431525 -1.713530 22 8 0 2.069391 -2.151090 0.094330 23 8 0 1.865885 2.281539 -0.008818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2770962 0.8578007 0.6477333 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2596816533 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004675 0.003812 0.000707 Ang= -0.70 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) = -0.319346458072E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001695928 0.005344042 -0.007560912 2 6 -0.008380830 -0.008040129 0.017403827 3 6 0.003049861 0.007767962 0.035276748 4 6 -0.002521552 0.000211368 -0.005786270 5 6 -0.003059663 -0.003601720 -0.005614181 6 6 0.003372947 0.000374806 -0.001968250 7 1 -0.003449283 -0.007469142 -0.016045215 8 1 0.001882106 0.006712130 -0.015021546 9 1 0.002728924 -0.001617354 -0.002406566 10 1 -0.002116825 -0.001599269 0.004651351 11 1 -0.002649268 -0.000250066 0.004300858 12 1 0.000463386 0.000181681 0.000945068 13 1 -0.000109973 -0.000721381 0.001752016 14 1 0.004301326 0.001244799 0.000630911 15 6 -0.000082234 0.000983963 -0.002586202 16 6 -0.000207187 -0.005127897 0.008581173 17 6 0.002202365 0.000859520 -0.002308273 18 6 -0.000088240 0.000129265 -0.000465294 19 8 0.000729407 -0.000087435 -0.001896646 20 1 0.000610350 0.001604218 -0.004020442 21 1 0.005481014 0.003886252 -0.009432736 22 8 -0.000404965 -0.000609118 0.001028334 23 8 -0.000055738 -0.000176496 0.000542248 ------------------------------------------------------------------- Cartesian Forces: Max 0.035276748 RMS 0.006507919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007064698 RMS 0.002036041 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05275 0.00089 0.00280 0.00428 0.00682 Eigenvalues --- 0.01073 0.01224 0.01453 0.01615 0.01681 Eigenvalues --- 0.01853 0.02124 0.02259 0.02648 0.02778 Eigenvalues --- 0.03045 0.03245 0.03381 0.03736 0.04587 Eigenvalues --- 0.04994 0.05101 0.06057 0.07633 0.07954 Eigenvalues --- 0.08932 0.10013 0.10500 0.11016 0.11099 Eigenvalues --- 0.11591 0.13170 0.13293 0.14898 0.16955 Eigenvalues --- 0.17586 0.19166 0.22480 0.24754 0.25553 Eigenvalues --- 0.29395 0.30012 0.30825 0.32170 0.33840 Eigenvalues --- 0.34759 0.35812 0.35997 0.36383 0.36823 Eigenvalues --- 0.37559 0.39437 0.40844 0.41607 0.46048 Eigenvalues --- 0.49234 0.53849 0.68958 0.76665 0.82303 Eigenvalues --- 1.18263 1.20139 1.55653 Eigenvectors required to have negative eigenvalues: R13 D75 D77 D7 D23 1 -0.43069 0.21664 -0.19548 0.19015 0.18437 D43 D83 D68 D1 D89 1 -0.17678 -0.17369 0.16627 -0.16398 0.16387 RFO step: Lambda0=4.095027753D-05 Lambda=-2.14119866D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.04961976 RMS(Int)= 0.00358505 Iteration 2 RMS(Cart)= 0.00351131 RMS(Int)= 0.00128207 Iteration 3 RMS(Cart)= 0.00001615 RMS(Int)= 0.00128198 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00128198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81137 0.00162 0.00000 -0.00215 -0.00191 2.80947 R2 2.64583 -0.00440 0.00000 -0.01302 -0.01424 2.63159 R3 2.07884 -0.00068 0.00000 0.00021 0.00021 2.07905 R4 2.85950 0.00137 0.00000 0.01931 0.01996 2.87946 R5 2.10411 0.00009 0.00000 0.00292 0.00292 2.10703 R6 2.16945 -0.00249 0.00000 -0.02513 -0.02513 2.14432 R7 2.80853 0.00367 0.00000 0.02143 0.02170 2.83023 R8 2.10653 -0.00034 0.00000 -0.00666 -0.00666 2.09986 R9 2.16311 0.00131 0.00000 -0.01867 -0.01867 2.14444 R10 4.87395 0.00409 0.00000 0.07675 0.07677 4.95072 R11 2.64547 0.00302 0.00000 -0.00043 0.00003 2.64551 R12 2.08712 0.00071 0.00000 -0.00086 -0.00100 2.08612 R13 3.89500 0.00261 0.00000 0.06882 0.06891 3.96391 R14 2.64768 -0.00171 0.00000 -0.01845 -0.01932 2.62836 R15 2.07956 -0.00015 0.00000 0.00054 0.00054 2.08010 R16 2.07799 0.00021 0.00000 -0.00019 -0.00019 2.07781 R17 4.20197 0.00419 0.00000 0.09412 0.09441 4.29638 R18 2.80225 0.00056 0.00000 0.00345 0.00354 2.80578 R19 2.67038 -0.00003 0.00000 -0.00352 -0.00356 2.66682 R20 2.30715 -0.00001 0.00000 -0.00016 -0.00016 2.30699 R21 2.65624 0.00213 0.00000 0.00403 0.00413 2.66038 R22 2.06142 -0.00003 0.00000 0.00194 0.00194 2.06336 R23 2.81988 0.00011 0.00000 -0.00309 -0.00312 2.81675 R24 2.05635 0.00068 0.00000 0.00206 0.00184 2.05819 R25 2.65809 0.00044 0.00000 0.00255 0.00244 2.66053 R26 2.30648 -0.00043 0.00000 -0.00026 -0.00026 2.30623 A1 2.02391 0.00155 0.00000 0.01500 0.01569 2.03960 A2 2.07126 -0.00070 0.00000 -0.00991 -0.01057 2.06069 A3 2.14150 -0.00118 0.00000 -0.01037 -0.01038 2.13113 A4 1.97183 0.00109 0.00000 0.02004 0.01978 1.99162 A5 2.03012 0.00064 0.00000 0.05228 0.04379 2.07390 A6 1.77862 0.00014 0.00000 0.02274 0.02076 1.79937 A7 2.05562 -0.00522 0.00000 -0.16374 -0.16316 1.89247 A8 1.81403 0.00181 0.00000 0.03515 0.03514 1.84917 A9 1.75638 0.00312 0.00000 0.07677 0.07793 1.83431 A10 1.97778 -0.00329 0.00000 -0.04655 -0.04786 1.92992 A11 2.08523 -0.00086 0.00000 -0.03101 -0.03816 2.04707 A12 1.80178 0.00235 0.00000 0.07454 0.07539 1.87717 A13 2.00790 -0.00334 0.00000 -0.05890 -0.05953 1.94837 A14 2.02563 -0.00088 0.00000 -0.02486 -0.03060 1.99502 A15 1.75862 0.00264 0.00000 0.02249 0.02333 1.78195 A16 1.02542 0.00022 0.00000 0.00974 0.00972 1.03513 A17 1.74111 0.00286 0.00000 0.06128 0.06219 1.80330 A18 1.18131 -0.00352 0.00000 -0.08509 -0.08732 1.09399 A19 2.46329 0.00121 0.00000 -0.01070 -0.01150 2.45179 A20 2.07525 0.00029 0.00000 0.02847 0.02900 2.10425 A21 2.01897 -0.00058 0.00000 -0.00121 -0.00156 2.01741 A22 1.69448 -0.00056 0.00000 -0.00867 -0.00861 1.68587 A23 2.11676 0.00036 0.00000 -0.02154 -0.02192 2.09484 A24 1.70114 0.00025 0.00000 -0.00694 -0.00672 1.69442 A25 1.67190 0.00009 0.00000 0.00112 0.00110 1.67300 A26 2.05761 0.00060 0.00000 0.00724 0.00723 2.06484 A27 2.10619 -0.00024 0.00000 -0.00254 -0.00270 2.10350 A28 2.09353 -0.00024 0.00000 0.00064 0.00051 2.09404 A29 2.05580 -0.00080 0.00000 -0.01762 -0.01923 2.03657 A30 2.11198 0.00020 0.00000 0.00609 0.00687 2.11885 A31 2.09778 0.00043 0.00000 0.00882 0.00940 2.10718 A32 1.30714 0.00018 0.00000 0.00458 0.00446 1.31159 A33 1.90015 0.00018 0.00000 0.00089 0.00103 1.90118 A34 2.35901 -0.00026 0.00000 -0.00311 -0.00317 2.35583 A35 2.02398 0.00008 0.00000 0.00220 0.00213 2.02611 A36 1.87348 -0.00056 0.00000 -0.00241 -0.00269 1.87079 A37 2.14049 0.00014 0.00000 -0.00897 -0.00967 2.13082 A38 2.22322 -0.00033 0.00000 -0.00607 -0.00678 2.21644 A39 1.89744 -0.00015 0.00000 -0.00438 -0.00443 1.89301 A40 1.81656 -0.00022 0.00000 0.00186 0.00191 1.81847 A41 1.44825 0.00088 0.00000 0.01613 0.01618 1.46442 A42 1.86408 0.00012 0.00000 0.00178 0.00183 1.86591 A43 2.20296 -0.00083 0.00000 -0.00383 -0.00386 2.19910 A44 2.11582 0.00044 0.00000 -0.00528 -0.00544 2.11038 A45 1.90054 -0.00014 0.00000 0.00009 0.00003 1.90057 A46 2.34760 0.00032 0.00000 0.00307 0.00308 2.35068 A47 2.03477 -0.00019 0.00000 -0.00333 -0.00331 2.03146 A48 1.88349 0.00047 0.00000 0.00125 0.00116 1.88465 A49 0.94211 -0.00015 0.00000 -0.01448 -0.01429 0.92782 A50 1.45952 -0.00030 0.00000 -0.00918 -0.00907 1.45045 A51 1.52929 -0.00062 0.00000 -0.01180 -0.01186 1.51743 D1 -0.82499 -0.00083 0.00000 0.00380 0.00298 -0.82201 D2 3.00151 0.00576 0.00000 0.18852 0.19219 -3.08948 D3 1.11060 0.00175 0.00000 0.06426 0.06417 1.17477 D4 2.63047 0.00047 0.00000 0.02285 0.02164 2.65211 D5 0.17379 0.00706 0.00000 0.20757 0.21085 0.38464 D6 -1.71712 0.00305 0.00000 0.08331 0.08283 -1.63429 D7 0.61979 0.00235 0.00000 0.03178 0.03261 0.65240 D8 -2.72204 0.00142 0.00000 0.01747 0.01766 -2.70438 D9 -2.84953 0.00112 0.00000 0.01225 0.01338 -2.83615 D10 0.09183 0.00018 0.00000 -0.00207 -0.00157 0.09026 D11 0.30164 -0.00281 0.00000 -0.04095 -0.04017 0.26147 D12 -2.18510 0.00495 0.00000 0.11903 0.11651 -2.06859 D13 2.18789 0.00021 0.00000 0.00650 0.00575 2.19363 D14 -0.83340 -0.00116 0.00000 -0.02214 -0.02297 -0.85638 D15 2.74756 -0.00699 0.00000 -0.13616 -0.13154 2.61602 D16 0.26082 0.00077 0.00000 0.02381 0.02514 0.28596 D17 -1.64938 -0.00397 0.00000 -0.08871 -0.08563 -1.73501 D18 1.61252 -0.00534 0.00000 -0.11735 -0.11435 1.49817 D19 -1.61196 -0.00440 0.00000 -0.09464 -0.09377 -1.70572 D20 2.18449 0.00336 0.00000 0.06533 0.06291 2.24740 D21 0.27429 -0.00138 0.00000 -0.04719 -0.04785 0.22644 D22 -2.74700 -0.00275 0.00000 -0.07583 -0.07657 -2.82357 D23 0.41320 0.00198 0.00000 0.02874 0.02845 0.44165 D24 -3.12191 0.00226 0.00000 0.03828 0.03787 -3.08404 D25 -1.37762 0.00195 0.00000 0.03487 0.03442 -1.34321 D26 2.92346 -0.00545 0.00000 -0.12751 -0.12592 2.79754 D27 -0.61165 -0.00517 0.00000 -0.11797 -0.11650 -0.72815 D28 1.13264 -0.00548 0.00000 -0.12138 -0.11995 1.01269 D29 -1.49993 -0.00093 0.00000 -0.05191 -0.05161 -1.55154 D30 1.24815 -0.00065 0.00000 -0.04237 -0.04219 1.20596 D31 2.99244 -0.00096 0.00000 -0.04579 -0.04564 2.94680 D32 2.26533 -0.00031 0.00000 -0.01575 -0.01555 2.24978 D33 -1.26978 -0.00003 0.00000 -0.00621 -0.00614 -1.27591 D34 0.47451 -0.00034 0.00000 -0.00963 -0.00959 0.46492 D35 2.35729 -0.00238 0.00000 -0.02921 -0.02974 2.32755 D36 0.75687 -0.00185 0.00000 -0.02317 -0.02358 0.73329 D37 0.55693 -0.00016 0.00000 -0.00609 -0.00589 0.55104 D38 -1.04349 0.00037 0.00000 -0.00005 0.00027 -1.04322 D39 -1.94871 -0.00369 0.00000 -0.07805 -0.07828 -2.02699 D40 2.73405 -0.00316 0.00000 -0.07201 -0.07212 2.66193 D41 -0.59702 -0.00435 0.00000 -0.07994 -0.07957 -0.67659 D42 -2.19744 -0.00382 0.00000 -0.07390 -0.07341 -2.27085 D43 -0.66742 -0.00060 0.00000 0.00867 0.00845 -0.65897 D44 2.71661 -0.00114 0.00000 -0.01607 -0.01620 2.70040 D45 2.89044 -0.00068 0.00000 -0.00702 -0.00681 2.88364 D46 -0.00872 -0.00122 0.00000 -0.03176 -0.03146 -0.04017 D47 1.11956 -0.00104 0.00000 0.00167 0.00155 1.12111 D48 -1.77960 -0.00158 0.00000 -0.02307 -0.02310 -1.80270 D49 1.37534 -0.00033 0.00000 -0.00026 -0.00035 1.37499 D50 -2.16990 -0.00007 0.00000 0.02185 0.02141 -2.14848 D51 -0.38292 0.00037 0.00000 0.00917 0.00908 -0.37383 D52 0.99577 -0.00029 0.00000 0.00103 0.00130 0.99707 D53 2.97773 -0.00032 0.00000 0.00210 0.00242 2.98015 D54 -1.20221 0.00032 0.00000 0.00020 0.00047 -1.20174 D55 -1.10732 -0.00052 0.00000 -0.02487 -0.02523 -1.13255 D56 0.87464 -0.00055 0.00000 -0.02380 -0.02411 0.85053 D57 2.97788 0.00009 0.00000 -0.02571 -0.02606 2.95182 D58 3.03502 -0.00096 0.00000 -0.00153 -0.00159 3.03342 D59 -1.26621 -0.00099 0.00000 -0.00046 -0.00047 -1.26668 D60 0.83703 -0.00035 0.00000 -0.00236 -0.00242 0.83461 D61 0.13041 -0.00209 0.00000 -0.04861 -0.04881 0.08161 D62 -2.81264 -0.00113 0.00000 -0.03413 -0.03369 -2.84634 D63 3.03140 -0.00155 0.00000 -0.02453 -0.02476 3.00663 D64 0.08834 -0.00060 0.00000 -0.01004 -0.00965 0.07869 D65 -0.68138 -0.00064 0.00000 -0.00239 -0.00268 -0.68406 D66 0.78199 -0.00056 0.00000 -0.00569 -0.00568 0.77631 D67 0.00297 -0.00082 0.00000 -0.00815 -0.00809 -0.00513 D68 -2.83867 0.00164 0.00000 0.04789 0.04781 -2.79086 D69 3.13331 -0.00074 0.00000 -0.00961 -0.00955 3.12376 D70 0.29167 0.00172 0.00000 0.04643 0.04635 0.33803 D71 0.04319 0.00017 0.00000 -0.00544 -0.00546 0.03773 D72 -3.08958 0.00011 0.00000 -0.00426 -0.00428 -3.09386 D73 1.90550 0.00083 0.00000 0.01844 0.01845 1.92395 D74 -0.04500 0.00109 0.00000 0.01745 0.01741 -0.02759 D75 -2.71862 0.00152 0.00000 0.03456 0.03456 -2.68406 D76 -1.55457 -0.00168 0.00000 -0.04166 -0.04161 -1.59618 D77 2.77811 -0.00142 0.00000 -0.04265 -0.04265 2.73546 D78 0.10449 -0.00098 0.00000 -0.02554 -0.02549 0.07900 D79 -1.93254 -0.00082 0.00000 -0.01806 -0.01803 -1.95057 D80 1.23608 -0.00022 0.00000 -0.00969 -0.00967 1.22641 D81 0.07315 -0.00103 0.00000 -0.02141 -0.02139 0.05176 D82 -3.04141 -0.00043 0.00000 -0.01304 -0.01303 -3.05444 D83 2.77516 -0.00185 0.00000 -0.03715 -0.03712 2.73804 D84 -0.33940 -0.00125 0.00000 -0.02878 -0.02876 -0.36816 D85 0.56658 0.00028 0.00000 -0.00387 -0.00382 0.56276 D86 -0.37612 0.00038 0.00000 0.00970 0.00952 -0.36660 D87 -1.31996 -0.00008 0.00000 -0.00978 -0.00966 -1.32962 D88 -2.26266 0.00001 0.00000 0.00380 0.00367 -2.25898 D89 2.35099 0.00055 0.00000 0.00785 0.00789 2.35888 D90 1.40829 0.00065 0.00000 0.02142 0.02122 1.42952 D91 -0.07119 0.00050 0.00000 0.01627 0.01628 -0.05491 D92 3.04884 0.00003 0.00000 0.00969 0.00975 3.05860 Item Value Threshold Converged? Maximum Force 0.007065 0.000450 NO RMS Force 0.002036 0.000300 NO Maximum Displacement 0.303497 0.001800 NO RMS Displacement 0.050407 0.001200 NO Predicted change in Energy=-1.350300D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524137 -1.001077 2.026636 2 6 0 0.720386 -0.565946 2.713745 3 6 0 0.897465 0.945914 2.782418 4 6 0 -0.389996 1.641685 2.463938 5 6 0 -1.616540 0.999779 2.672220 6 6 0 -1.704049 -0.360745 2.396847 7 1 0 1.787978 1.378007 2.277395 8 1 0 1.691007 -1.020978 2.407069 9 1 0 0.557486 -0.909693 3.782812 10 1 0 -0.522856 -1.979719 1.523973 11 1 0 -0.341518 2.744150 2.434274 12 1 0 -2.532031 1.585983 2.845053 13 1 0 -2.682392 -0.847810 2.276125 14 1 0 1.054444 1.222999 3.871602 15 6 0 -1.493454 -0.434513 -0.485458 16 6 0 -0.206308 -0.011619 0.121925 17 6 0 -0.304237 1.367718 0.386065 18 6 0 -1.644384 1.807384 -0.096090 19 8 0 -2.347973 0.685143 -0.573263 20 1 0 0.709368 -0.594854 0.005394 21 1 0 0.527112 2.068911 0.444663 22 8 0 -2.213174 2.883292 -0.187095 23 8 0 -1.941536 -1.486647 -0.912787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486705 0.000000 3 C 2.526447 1.523744 0.000000 4 C 2.682055 2.483744 1.497693 0.000000 5 C 2.369292 2.813262 2.516996 1.399941 0.000000 6 C 1.392578 2.453654 2.936648 2.396031 1.390867 7 H 3.326980 2.260334 1.111200 2.201794 3.448143 8 H 2.247663 1.114993 2.153894 3.379879 3.885052 9 H 2.064561 1.134726 2.135334 3.024348 3.099337 10 H 1.100187 2.227097 3.487166 3.743762 3.375207 11 H 3.771769 3.487475 2.211320 1.103929 2.173736 12 H 3.375548 3.902083 3.489277 2.176388 1.100741 13 H 2.178027 3.442362 4.035983 3.389386 2.169450 14 H 3.292769 2.156978 1.134786 2.059908 2.936410 15 C 2.751579 3.892719 4.277977 3.771890 3.470342 16 C 2.169785 2.807769 3.035359 2.872661 3.084750 17 C 2.889813 3.194840 2.713764 2.097611 2.661583 18 C 3.694370 4.372642 3.935598 2.855641 2.883841 19 O 3.595718 4.667383 4.675624 3.738079 3.341728 20 H 2.402493 2.708527 3.181385 3.500736 3.881323 21 H 3.610068 3.482608 2.619806 2.258558 3.271131 22 O 4.779307 5.377535 4.716727 3.448702 3.475525 23 O 3.299244 4.591868 5.256598 4.857573 4.374952 6 7 8 9 10 6 C 0.000000 7 H 3.902792 0.000000 8 H 3.458673 2.404443 0.000000 9 H 2.708650 3.002326 1.786035 0.000000 10 H 2.185910 4.145108 2.569092 2.722948 0.000000 11 H 3.390909 2.534899 4.278795 3.997166 4.814194 12 H 2.162450 4.362106 4.982181 4.080797 4.300728 13 H 1.099527 4.993844 4.378785 3.573618 2.551577 14 H 3.506056 1.761702 2.754179 2.191626 4.272779 15 C 2.890930 4.656864 4.341825 4.759231 2.714321 16 C 2.745977 3.248736 3.136956 3.846038 2.437080 17 C 2.998383 2.820390 3.710974 4.179361 3.542311 18 C 3.304402 4.195105 5.038876 5.222702 4.269025 19 O 3.214043 5.070740 5.301564 5.473626 3.851096 20 H 3.405648 3.196493 2.629304 3.793557 2.396312 21 H 3.833058 2.329386 3.840977 4.473952 4.319578 22 O 4.178485 4.934452 6.100463 6.150078 5.425293 23 O 3.503960 5.682674 4.943042 5.350387 2.862442 11 12 13 14 15 11 H 0.000000 12 H 2.511660 0.000000 13 H 4.290323 2.503923 0.000000 14 H 2.515656 3.748115 4.560454 0.000000 15 C 4.467179 4.031545 3.034919 5.312542 0.000000 16 C 3.599930 3.921319 3.386855 4.144134 1.484755 17 C 2.468018 3.325256 3.759855 3.743785 2.328481 18 C 2.996285 3.080139 3.708762 4.834020 2.280458 19 O 4.160606 3.539813 3.252813 5.623393 1.411220 20 H 4.260606 4.829740 4.089529 4.286167 2.262536 21 H 2.273547 3.918348 4.707699 3.568972 3.348872 22 O 3.223977 3.313397 4.495413 5.468722 3.408057 23 O 5.626945 4.889898 3.335587 6.261666 1.220809 16 17 18 19 20 16 C 0.000000 17 C 1.407810 0.000000 18 C 2.329026 1.490561 0.000000 19 O 2.357009 2.358617 1.407890 0.000000 20 H 1.091882 2.241427 3.364698 3.364605 0.000000 21 H 2.229500 1.089150 2.253043 3.349194 2.705886 22 O 3.536031 2.503900 1.220403 2.235879 4.547066 23 O 2.501471 3.537678 3.406748 2.235428 2.943747 21 22 23 21 H 0.000000 22 O 2.927713 0.000000 23 O 4.536396 4.438106 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 -1.215763 1.331146 0.366033 2 6 0 -2.423541 0.839728 -0.348162 3 6 0 -2.405045 -0.654267 -0.647217 4 6 0 -1.347029 -1.339857 0.161269 5 6 0 -0.909994 -0.791610 1.372987 6 6 0 -0.790798 0.590987 1.466416 7 1 0 -2.435022 -0.960501 -1.714966 8 1 0 -2.763141 1.378273 -1.263503 9 1 0 -3.252364 0.995522 0.411036 10 1 0 -0.915034 2.378517 0.214417 11 1 0 -1.223051 -2.419428 -0.033190 12 1 0 -0.475833 -1.435101 2.153406 13 1 0 -0.203221 1.051018 2.273934 14 1 0 -3.357080 -1.100563 -0.220381 15 6 0 1.456098 1.147634 -0.265369 16 6 0 0.288835 0.683160 -1.056733 17 6 0 0.284175 -0.723680 -1.004694 18 6 0 1.476825 -1.132041 -0.209333 19 8 0 2.132106 0.023917 0.255989 20 1 0 -0.191432 1.314447 -1.807084 21 1 0 -0.145942 -1.390470 -1.750775 22 8 0 1.991539 -2.200476 0.078587 23 8 0 1.936297 2.236695 0.006165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2696332 0.8571097 0.6512687 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2179155623 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 -0.009007 0.001953 0.016367 Ang= -2.15 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) = -0.411181247222E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012088684 -0.005039987 -0.013007378 2 6 0.007672624 0.005292624 0.013617161 3 6 -0.020954598 0.005908025 0.020129550 4 6 0.002951164 0.004465975 -0.006503843 5 6 -0.002176261 0.005375226 -0.000758997 6 6 -0.003728965 -0.000482589 -0.002737154 7 1 -0.001182839 -0.005017268 -0.010536330 8 1 -0.004696242 -0.005182889 -0.010419045 9 1 0.003520564 -0.002088585 0.000194397 10 1 -0.001545254 -0.003943579 0.005637068 11 1 -0.001473275 0.000098647 0.003413102 12 1 0.000398108 0.000850221 0.000718542 13 1 -0.000207518 -0.000962898 0.001880891 14 1 0.004725564 -0.002834041 0.000751850 15 6 0.000218041 0.001105248 -0.002947504 16 6 -0.002342028 -0.003718526 0.008826968 17 6 0.002953957 0.002619051 0.001301113 18 6 0.000102349 -0.000282797 -0.001268108 19 8 0.000201984 0.000189359 -0.001139298 20 1 0.000079197 0.001274619 -0.002126715 21 1 0.004062360 0.003035291 -0.006837548 22 8 -0.000463741 -0.000321639 0.001216636 23 8 -0.000203876 -0.000339486 0.000594643 ------------------------------------------------------------------- Cartesian Forces: Max 0.020954598 RMS 0.005697351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008913885 RMS 0.002098352 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05265 -0.00405 0.00076 0.00323 0.00747 Eigenvalues --- 0.01084 0.01329 0.01432 0.01645 0.01716 Eigenvalues --- 0.02085 0.02188 0.02256 0.02744 0.02776 Eigenvalues --- 0.03078 0.03304 0.03535 0.03892 0.04834 Eigenvalues --- 0.05048 0.06019 0.06265 0.07822 0.08298 Eigenvalues --- 0.08711 0.09953 0.10460 0.11067 0.11106 Eigenvalues --- 0.11730 0.13177 0.13309 0.14896 0.17007 Eigenvalues --- 0.17574 0.19106 0.22437 0.24730 0.25568 Eigenvalues --- 0.29394 0.30009 0.30818 0.32146 0.33839 Eigenvalues --- 0.34753 0.35772 0.35987 0.36379 0.36832 Eigenvalues --- 0.37540 0.39413 0.40739 0.41616 0.46182 Eigenvalues --- 0.49111 0.53823 0.68978 0.76674 0.82394 Eigenvalues --- 1.18249 1.20137 1.55094 Eigenvectors required to have negative eigenvalues: R13 D75 D77 D7 D23 1 -0.43165 0.21658 -0.19541 0.19157 0.18556 D43 D83 D68 D1 D70 1 -0.17905 -0.17338 0.16682 -0.16460 0.16401 RFO step: Lambda0=1.433340020D-05 Lambda=-2.15292520D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.03774741 RMS(Int)= 0.00277913 Iteration 2 RMS(Cart)= 0.00255495 RMS(Int)= 0.00076155 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00076152 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80947 -0.00062 0.00000 -0.00042 -0.00072 2.80875 R2 2.63159 0.00845 0.00000 0.01199 0.01225 2.64384 R3 2.07905 0.00093 0.00000 0.00241 0.00241 2.08146 R4 2.87946 0.00286 0.00000 0.00432 0.00445 2.88391 R5 2.10703 0.00089 0.00000 0.00959 0.00959 2.11662 R6 2.14432 0.00031 0.00000 -0.00610 -0.00610 2.13822 R7 2.83023 0.00091 0.00000 -0.00287 -0.00310 2.82713 R8 2.09986 0.00189 0.00000 0.00852 0.00852 2.10838 R9 2.14444 0.00068 0.00000 -0.01431 -0.01431 2.13012 R10 4.95072 0.00284 0.00000 0.06953 0.06926 5.01998 R11 2.64551 0.00055 0.00000 -0.00338 -0.00369 2.64182 R12 2.08612 0.00020 0.00000 0.00221 0.00222 2.08835 R13 3.96391 -0.00158 0.00000 0.02155 0.02152 3.98543 R14 2.62836 0.00848 0.00000 0.01751 0.01752 2.64588 R15 2.08010 0.00023 0.00000 -0.00076 -0.00076 2.07934 R16 2.07781 0.00040 0.00000 0.00002 0.00002 2.07782 R17 4.29638 0.00096 0.00000 0.08241 0.08307 4.37945 R18 2.80578 0.00081 0.00000 0.00394 0.00401 2.80979 R19 2.66682 -0.00007 0.00000 -0.00272 -0.00274 2.66408 R20 2.30699 0.00016 0.00000 -0.00010 -0.00010 2.30690 R21 2.66038 0.00079 0.00000 0.00559 0.00565 2.66603 R22 2.06336 -0.00039 0.00000 -0.00044 -0.00044 2.06292 R23 2.81675 0.00039 0.00000 0.00110 0.00107 2.81782 R24 2.05819 0.00023 0.00000 0.00022 0.00010 2.05830 R25 2.66053 0.00002 0.00000 -0.00035 -0.00043 2.66010 R26 2.30623 -0.00016 0.00000 -0.00008 -0.00008 2.30615 A1 2.03960 -0.00263 0.00000 0.00026 -0.00072 2.03888 A2 2.06069 0.00093 0.00000 -0.00545 -0.00532 2.05537 A3 2.13113 0.00102 0.00000 -0.01053 -0.01100 2.12013 A4 1.99162 -0.00038 0.00000 0.00510 0.00569 1.99730 A5 2.07390 -0.00891 0.00000 -0.18260 -0.18006 1.89384 A6 1.79937 0.00260 0.00000 0.03324 0.03311 1.83249 A7 1.89247 0.00794 0.00000 0.12798 0.12545 2.01791 A8 1.84917 -0.00101 0.00000 -0.00580 -0.00700 1.84217 A9 1.83431 0.00003 0.00000 0.03442 0.03102 1.86533 A10 1.92992 0.00478 0.00000 0.02105 0.02020 1.95012 A11 2.04707 -0.00410 0.00000 -0.08405 -0.08433 1.96274 A12 1.87717 -0.00225 0.00000 0.02561 0.02389 1.90106 A13 1.94837 0.00168 0.00000 -0.01374 -0.01463 1.93374 A14 1.99502 -0.00272 0.00000 -0.02847 -0.03281 1.96221 A15 1.78195 0.00206 0.00000 0.03892 0.03899 1.82094 A16 1.03513 -0.00057 0.00000 0.00387 0.00395 1.03908 A17 1.80330 0.00290 0.00000 0.05334 0.05447 1.85777 A18 1.09399 -0.00336 0.00000 -0.07565 -0.07685 1.01713 A19 2.45179 0.00114 0.00000 -0.00214 -0.00357 2.44821 A20 2.10425 -0.00203 0.00000 -0.00540 -0.00495 2.09929 A21 2.01741 0.00125 0.00000 0.00362 0.00301 2.02041 A22 1.68587 0.00009 0.00000 0.00124 0.00128 1.68716 A23 2.09484 0.00070 0.00000 0.00419 0.00444 2.09928 A24 1.69442 -0.00002 0.00000 -0.01373 -0.01417 1.68025 A25 1.67300 0.00016 0.00000 0.00695 0.00703 1.68003 A26 2.06484 -0.00132 0.00000 -0.00268 -0.00286 2.06198 A27 2.10350 -0.00019 0.00000 0.00230 0.00229 2.10579 A28 2.09404 0.00177 0.00000 0.00520 0.00511 2.09915 A29 2.03657 0.00213 0.00000 0.01912 0.01919 2.05575 A30 2.11885 -0.00119 0.00000 -0.00830 -0.00898 2.10987 A31 2.10718 -0.00049 0.00000 -0.00116 -0.00166 2.10552 A32 1.31159 -0.00004 0.00000 -0.00262 -0.00287 1.30872 A33 1.90118 0.00021 0.00000 0.00196 0.00205 1.90323 A34 2.35583 -0.00024 0.00000 -0.00249 -0.00254 2.35330 A35 2.02611 0.00003 0.00000 0.00058 0.00053 2.02664 A36 1.87079 -0.00028 0.00000 -0.00251 -0.00270 1.86809 A37 2.13082 0.00003 0.00000 -0.01166 -0.01207 2.11875 A38 2.21644 -0.00045 0.00000 -0.00284 -0.00337 2.21307 A39 1.89301 -0.00165 0.00000 -0.01220 -0.01236 1.88066 A40 1.81847 0.00020 0.00000 0.00382 0.00387 1.82233 A41 1.46442 0.00110 0.00000 0.02569 0.02592 1.49034 A42 1.86591 -0.00015 0.00000 -0.00058 -0.00054 1.86538 A43 2.19910 0.00086 0.00000 -0.00080 -0.00099 2.19811 A44 2.11038 -0.00057 0.00000 -0.00817 -0.00828 2.10210 A45 1.90057 0.00032 0.00000 0.00173 0.00168 1.90225 A46 2.35068 -0.00011 0.00000 -0.00047 -0.00045 2.35023 A47 2.03146 -0.00021 0.00000 -0.00114 -0.00112 2.03034 A48 1.88465 -0.00004 0.00000 0.00040 0.00034 1.88499 A49 0.92782 0.00016 0.00000 -0.01520 -0.01517 0.91265 A50 1.45045 -0.00162 0.00000 -0.02279 -0.02262 1.42784 A51 1.51743 -0.00104 0.00000 -0.02182 -0.02196 1.49547 D1 -0.82201 0.00216 0.00000 0.05665 0.05673 -0.76528 D2 -3.08948 -0.00041 0.00000 0.04373 0.04195 -3.04753 D3 1.17477 0.00234 0.00000 0.07195 0.07138 1.24615 D4 2.65211 0.00405 0.00000 0.10745 0.10785 2.75996 D5 0.38464 0.00148 0.00000 0.09453 0.09307 0.47771 D6 -1.63429 0.00423 0.00000 0.12275 0.12249 -1.51180 D7 0.65240 -0.00079 0.00000 -0.03228 -0.03300 0.61939 D8 -2.70438 0.00146 0.00000 0.01750 0.01708 -2.68730 D9 -2.83615 -0.00282 0.00000 -0.08412 -0.08488 -2.92103 D10 0.09026 -0.00057 0.00000 -0.03435 -0.03480 0.05546 D11 0.26147 0.00033 0.00000 -0.03103 -0.03123 0.23024 D12 -2.06859 0.00346 0.00000 0.07413 0.07304 -1.99555 D13 2.19363 0.00386 0.00000 0.03799 0.03904 2.23268 D14 -0.85638 -0.00066 0.00000 -0.03764 -0.03697 -0.89334 D15 2.61602 -0.00510 0.00000 -0.16381 -0.16573 2.45028 D16 0.28596 -0.00196 0.00000 -0.05864 -0.06146 0.22450 D17 -1.73501 -0.00156 0.00000 -0.09478 -0.09545 -1.83046 D18 1.49817 -0.00609 0.00000 -0.17041 -0.17146 1.32671 D19 -1.70572 -0.00200 0.00000 -0.07006 -0.06982 -1.77554 D20 2.24740 0.00113 0.00000 0.03511 0.03445 2.28186 D21 0.22644 0.00153 0.00000 -0.00104 0.00046 0.22690 D22 -2.82357 -0.00299 0.00000 -0.07666 -0.07555 -2.89912 D23 0.44165 0.00043 0.00000 0.00382 0.00379 0.44544 D24 -3.08404 0.00042 0.00000 0.01149 0.01178 -3.07227 D25 -1.34321 0.00089 0.00000 0.02067 0.02097 -1.32223 D26 2.79754 -0.00344 0.00000 -0.12657 -0.12604 2.67150 D27 -0.72815 -0.00345 0.00000 -0.11890 -0.11805 -0.84620 D28 1.01269 -0.00297 0.00000 -0.10972 -0.10885 0.90383 D29 -1.55154 0.00003 0.00000 -0.05370 -0.05427 -1.60580 D30 1.20596 0.00001 0.00000 -0.04603 -0.04628 1.15968 D31 2.94680 0.00049 0.00000 -0.03685 -0.03708 2.90971 D32 2.24978 -0.00019 0.00000 -0.02252 -0.02306 2.22672 D33 -1.27591 -0.00021 0.00000 -0.01485 -0.01507 -1.29098 D34 0.46492 0.00027 0.00000 -0.00567 -0.00588 0.45905 D35 2.32755 0.00419 0.00000 0.03104 0.03052 2.35807 D36 0.73329 0.00431 0.00000 0.03922 0.03881 0.77209 D37 0.55104 -0.00048 0.00000 -0.00243 -0.00216 0.54888 D38 -1.04322 -0.00037 0.00000 0.00575 0.00612 -1.03710 D39 -2.02699 -0.00197 0.00000 -0.07741 -0.07918 -2.10617 D40 2.66193 -0.00186 0.00000 -0.06922 -0.07089 2.59104 D41 -0.67659 -0.00233 0.00000 -0.08434 -0.08388 -0.76047 D42 -2.27085 -0.00222 0.00000 -0.07615 -0.07559 -2.34645 D43 -0.65897 0.00147 0.00000 0.02047 0.02040 -0.63857 D44 2.70040 -0.00005 0.00000 -0.00502 -0.00510 2.69530 D45 2.88364 0.00140 0.00000 0.01272 0.01249 2.89613 D46 -0.04017 -0.00012 0.00000 -0.01278 -0.01301 -0.05318 D47 1.12111 0.00106 0.00000 0.01193 0.01188 1.13299 D48 -1.80270 -0.00046 0.00000 -0.01356 -0.01363 -1.81633 D49 1.37499 0.00045 0.00000 0.01191 0.01196 1.38695 D50 -2.14848 -0.00021 0.00000 0.01728 0.01774 -2.13075 D51 -0.37383 0.00002 0.00000 0.00631 0.00635 -0.36748 D52 0.99707 -0.00031 0.00000 0.00073 0.00108 0.99815 D53 2.98015 -0.00108 0.00000 -0.00326 -0.00292 2.97723 D54 -1.20174 -0.00142 0.00000 -0.00567 -0.00508 -1.20682 D55 -1.13255 0.00176 0.00000 0.00896 0.00887 -1.12369 D56 0.85053 0.00099 0.00000 0.00497 0.00488 0.85540 D57 2.95182 0.00065 0.00000 0.00255 0.00271 2.95453 D58 3.03342 0.00101 0.00000 0.00590 0.00567 3.03910 D59 -1.26668 0.00024 0.00000 0.00191 0.00168 -1.26500 D60 0.83461 -0.00009 0.00000 -0.00050 -0.00048 0.83413 D61 0.08161 0.00001 0.00000 -0.00125 -0.00124 0.08037 D62 -2.84634 -0.00213 0.00000 -0.04971 -0.05022 -2.89656 D63 3.00663 0.00128 0.00000 0.02374 0.02381 3.03044 D64 0.07869 -0.00086 0.00000 -0.02473 -0.02517 0.05352 D65 -0.68406 0.00072 0.00000 0.00248 0.00211 -0.68195 D66 0.77631 -0.00052 0.00000 -0.01012 -0.01002 0.76628 D67 -0.00513 -0.00116 0.00000 -0.00547 -0.00543 -0.01056 D68 -2.79086 0.00079 0.00000 0.03919 0.03902 -2.75184 D69 3.12376 -0.00051 0.00000 -0.00012 -0.00004 3.12372 D70 0.33803 0.00144 0.00000 0.04454 0.04441 0.38244 D71 0.03773 0.00027 0.00000 -0.00607 -0.00610 0.03163 D72 -3.09386 -0.00024 0.00000 -0.01026 -0.01033 -3.10418 D73 1.92395 0.00093 0.00000 0.01258 0.01258 1.93653 D74 -0.02759 0.00153 0.00000 0.01409 0.01405 -0.01354 D75 -2.68406 0.00146 0.00000 0.03638 0.03644 -2.64761 D76 -1.59618 -0.00102 0.00000 -0.03726 -0.03730 -1.63348 D77 2.73546 -0.00042 0.00000 -0.03575 -0.03583 2.69964 D78 0.07900 -0.00049 0.00000 -0.01346 -0.01344 0.06556 D79 -1.95057 0.00042 0.00000 -0.00602 -0.00589 -1.95646 D80 1.22641 0.00048 0.00000 -0.01025 -0.01013 1.21628 D81 0.05176 -0.00141 0.00000 -0.01827 -0.01828 0.03348 D82 -3.05444 -0.00135 0.00000 -0.02250 -0.02252 -3.07697 D83 2.73804 -0.00087 0.00000 -0.03687 -0.03691 2.70113 D84 -0.36816 -0.00081 0.00000 -0.04109 -0.04115 -0.40931 D85 0.56276 0.00030 0.00000 -0.00647 -0.00639 0.55637 D86 -0.36660 0.00007 0.00000 0.00696 0.00678 -0.35982 D87 -1.32962 0.00144 0.00000 -0.00996 -0.00990 -1.33952 D88 -2.25898 0.00120 0.00000 0.00347 0.00328 -2.25571 D89 2.35888 0.00117 0.00000 0.01291 0.01297 2.37185 D90 1.42952 0.00094 0.00000 0.02634 0.02614 1.45566 D91 -0.05491 0.00067 0.00000 0.01479 0.01483 -0.04008 D92 3.05860 0.00063 0.00000 0.01815 0.01820 3.07680 Item Value Threshold Converged? Maximum Force 0.008914 0.000450 NO RMS Force 0.002098 0.000300 NO Maximum Displacement 0.233106 0.001800 NO RMS Displacement 0.037730 0.001200 NO Predicted change in Energy=-1.212206D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507370 -1.016759 2.044875 2 6 0 0.730128 -0.555081 2.726500 3 6 0 0.873029 0.961651 2.816420 4 6 0 -0.407295 1.659508 2.481849 5 6 0 -1.631892 1.008771 2.658701 6 6 0 -1.696595 -0.362740 2.384538 7 1 0 1.734891 1.344602 2.220313 8 1 0 1.603785 -1.098415 2.283715 9 1 0 0.627233 -0.913888 3.794656 10 1 0 -0.510959 -2.033468 1.621191 11 1 0 -0.361000 2.763419 2.459560 12 1 0 -2.554098 1.584856 2.827264 13 1 0 -2.667528 -0.869041 2.284891 14 1 0 1.074508 1.246937 3.888160 15 6 0 -1.481246 -0.422191 -0.486031 16 6 0 -0.203295 -0.003310 0.148144 17 6 0 -0.298707 1.382635 0.393927 18 6 0 -1.632622 1.820585 -0.108398 19 8 0 -2.327244 0.699660 -0.600883 20 1 0 0.712651 -0.582920 0.018557 21 1 0 0.533834 2.083880 0.432657 22 8 0 -2.203672 2.895073 -0.201434 23 8 0 -1.925874 -1.476398 -0.911710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486324 0.000000 3 C 2.532763 1.526100 0.000000 4 C 2.713553 2.501597 1.496051 0.000000 5 C 2.396687 2.833614 2.510323 1.397990 0.000000 6 C 1.399060 2.458235 2.922927 2.400261 1.400141 7 H 3.261064 2.207842 1.115707 2.180946 3.411773 8 H 2.126191 1.120066 2.249812 3.419041 3.879492 9 H 2.087975 1.131498 2.129556 3.068563 3.176579 10 H 1.101462 2.224327 3.509235 3.793357 3.404136 11 H 3.805672 3.503464 2.212814 1.105106 2.175687 12 H 3.401416 3.921176 3.483346 2.175695 1.100341 13 H 2.178465 3.440589 4.021131 3.397206 2.176799 14 H 3.320295 2.171479 1.127213 2.084146 2.982096 15 C 2.776226 3.902331 4.285301 3.780893 3.458278 16 C 2.171895 2.797078 3.034686 2.872761 3.060734 17 C 2.919977 3.202209 2.723722 2.108997 2.654498 18 C 3.735411 4.388965 3.945961 2.869974 2.883726 19 O 3.641163 4.689709 4.689173 3.756427 3.347230 20 H 2.404711 2.708143 3.199915 3.514338 3.873077 21 H 3.646548 3.502051 2.656459 2.294559 3.286564 22 O 4.819313 5.392916 4.723521 3.457398 3.473534 23 O 3.311317 4.597798 5.260884 4.863768 4.360084 6 7 8 9 10 6 C 0.000000 7 H 3.836285 0.000000 8 H 3.382882 2.447354 0.000000 9 H 2.773513 2.967531 1.808494 0.000000 10 H 2.186267 4.100506 2.405286 2.696830 0.000000 11 H 3.400340 2.542251 4.336481 4.035055 4.871907 12 H 2.173579 4.338379 4.978291 4.159379 4.326812 13 H 1.099536 4.928050 4.277467 3.624479 2.539129 14 H 3.539909 1.796485 2.890512 2.208611 4.291144 15 C 2.879249 4.559538 4.200736 4.797054 2.824546 16 C 2.713040 3.141228 3.004239 3.849153 2.527067 17 C 2.993820 2.733615 3.653270 4.206702 3.636069 18 C 3.314472 4.121844 4.971628 5.274288 4.370736 19 O 3.230966 4.987588 5.196822 5.536536 3.963142 20 H 3.383905 3.099685 2.488130 3.791538 2.483898 21 H 3.843254 2.277012 3.833824 4.505371 4.410982 22 O 4.190194 4.876587 6.051499 6.204107 5.520667 23 O 3.486840 5.582904 4.776202 5.383740 2.954303 11 12 13 14 15 11 H 0.000000 12 H 2.516723 0.000000 13 H 4.306431 2.515680 0.000000 14 H 2.530079 3.795586 4.588100 0.000000 15 C 4.481023 4.019598 3.047121 5.333987 0.000000 16 C 3.608643 3.902080 3.374554 4.145313 1.486875 17 C 2.485414 3.323975 3.775858 3.756834 2.330262 18 C 3.016681 3.085903 3.746058 4.861080 2.279377 19 O 4.182287 3.547848 3.302167 5.658881 1.409770 20 H 4.278926 4.822835 4.079675 4.295713 2.256907 21 H 2.317507 3.939352 4.732782 3.596290 3.344387 22 O 3.239392 3.318506 4.534924 5.494324 3.406925 23 O 5.638293 4.872974 3.337243 6.281529 1.220758 16 17 18 19 20 16 C 0.000000 17 C 1.410800 0.000000 18 C 2.331390 1.491127 0.000000 19 O 2.359314 2.360310 1.407662 0.000000 20 H 1.091650 2.242132 3.360544 3.357034 0.000000 21 H 2.231741 1.089205 2.248465 3.342160 2.704676 22 O 3.538974 2.504160 1.220361 2.234876 4.544203 23 O 2.502111 3.539271 3.406083 2.234489 2.936923 21 22 23 21 H 0.000000 22 O 2.924730 0.000000 23 O 4.531343 4.437503 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 -1.259117 1.336051 0.357310 2 6 0 -2.442724 0.805085 -0.368161 3 6 0 -2.401629 -0.698080 -0.628522 4 6 0 -1.332910 -1.370301 0.174053 5 6 0 -0.889496 -0.803312 1.372503 6 6 0 -0.802831 0.591955 1.450697 7 1 0 -2.333802 -0.940646 -1.715427 8 1 0 -2.626373 1.447448 -1.267155 9 1 0 -3.314167 0.967384 0.335071 10 1 0 -1.037199 2.410534 0.260063 11 1 0 -1.198848 -2.450956 -0.014286 12 1 0 -0.448538 -1.431520 2.160957 13 1 0 -0.251949 1.074046 2.271123 14 1 0 -3.360896 -1.159633 -0.257868 15 6 0 1.441853 1.160928 -0.260365 16 6 0 0.269741 0.681784 -1.039706 17 6 0 0.296304 -0.728241 -1.001229 18 6 0 1.499776 -1.117187 -0.211397 19 8 0 2.144753 0.048027 0.244447 20 1 0 -0.200416 1.306415 -1.801603 21 1 0 -0.103344 -1.396244 -1.763083 22 8 0 2.027588 -2.177816 0.081456 23 8 0 1.902875 2.257425 0.014235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2674985 0.8555699 0.6476901 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 468.7584700042 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000769 0.001265 -0.006657 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) = -0.470617950774E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006296132 0.007678048 -0.004978827 2 6 0.001451643 -0.003943694 0.006631659 3 6 -0.008537297 -0.003324022 0.002529304 4 6 0.001445486 0.001676545 -0.005639181 5 6 -0.001310119 -0.006848529 -0.002363478 6 6 0.000199454 0.003755501 0.001040077 7 1 -0.000418715 -0.000846925 -0.003713031 8 1 0.003607828 0.008605796 -0.000324426 9 1 0.003499263 -0.003175223 -0.000531858 10 1 -0.000971672 -0.000155773 0.002136305 11 1 -0.001194831 -0.001186972 0.002987462 12 1 0.000131297 0.000080218 -0.000183754 13 1 -0.000374511 0.000192688 0.000559204 14 1 0.004148284 -0.002062112 0.000824531 15 6 0.000951580 0.000274593 -0.000857734 16 6 -0.002604246 -0.003547017 0.006284876 17 6 0.002138705 -0.000131160 0.001648612 18 6 0.000684366 -0.000433476 -0.000445828 19 8 0.000017881 0.000417960 -0.000894276 20 1 0.000407107 0.000932914 -0.001097537 21 1 0.003624816 0.002500229 -0.004675700 22 8 -0.000395642 -0.000037119 0.000928057 23 8 -0.000204543 -0.000422468 0.000135543 ------------------------------------------------------------------- Cartesian Forces: Max 0.008605796 RMS 0.003093719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007784298 RMS 0.001737656 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05270 -0.00056 0.00098 0.00552 0.00813 Eigenvalues --- 0.01065 0.01273 0.01414 0.01644 0.01939 Eigenvalues --- 0.02074 0.02221 0.02711 0.02738 0.03041 Eigenvalues --- 0.03148 0.03377 0.03607 0.04463 0.04937 Eigenvalues --- 0.05031 0.05944 0.06516 0.07854 0.08437 Eigenvalues --- 0.09131 0.09886 0.10421 0.11091 0.11210 Eigenvalues --- 0.11780 0.13247 0.13303 0.15007 0.17087 Eigenvalues --- 0.17801 0.19085 0.22490 0.24746 0.25571 Eigenvalues --- 0.29393 0.29999 0.30811 0.32195 0.33823 Eigenvalues --- 0.34747 0.35804 0.35983 0.36377 0.36871 Eigenvalues --- 0.37615 0.39429 0.40781 0.41653 0.46796 Eigenvalues --- 0.49441 0.53834 0.69439 0.76667 0.82440 Eigenvalues --- 1.18252 1.20138 1.54932 Eigenvectors required to have negative eigenvalues: R13 D75 D77 D23 D7 1 -0.42699 0.22201 -0.20032 0.18613 0.18605 D83 D43 D68 D70 D84 1 -0.17747 -0.17535 0.17208 0.16967 -0.16662 RFO step: Lambda0=3.763537969D-04 Lambda=-1.17379635D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.05154493 RMS(Int)= 0.00310173 Iteration 2 RMS(Cart)= 0.00321210 RMS(Int)= 0.00089277 Iteration 3 RMS(Cart)= 0.00000832 RMS(Int)= 0.00089273 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00089273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80875 0.00595 0.00000 0.01321 0.01345 2.82219 R2 2.64384 -0.00185 0.00000 0.00213 0.00153 2.64537 R3 2.08146 -0.00067 0.00000 0.00223 0.00223 2.08369 R4 2.88391 -0.00632 0.00000 -0.01705 -0.01684 2.86707 R5 2.11662 -0.00123 0.00000 -0.00490 -0.00490 2.11172 R6 2.13822 0.00019 0.00000 0.00116 0.00116 2.13938 R7 2.82713 0.00016 0.00000 -0.03171 -0.03203 2.79509 R8 2.10838 0.00137 0.00000 0.02014 0.02014 2.12852 R9 2.13012 0.00100 0.00000 -0.00778 -0.00778 2.12234 R10 5.01998 -0.00069 0.00000 0.02780 0.02790 5.04788 R11 2.64182 0.00142 0.00000 -0.00853 -0.00818 2.63364 R12 2.08835 -0.00081 0.00000 -0.01155 -0.01175 2.07660 R13 3.98543 -0.00266 0.00000 0.05775 0.05783 4.04326 R14 2.64588 -0.00717 0.00000 0.00300 0.00267 2.64856 R15 2.07934 -0.00010 0.00000 -0.00084 -0.00084 2.07850 R16 2.07782 0.00019 0.00000 0.00141 0.00141 2.07924 R17 4.37945 0.00211 0.00000 0.12036 0.12055 4.50000 R18 2.80979 -0.00023 0.00000 0.00154 0.00154 2.81133 R19 2.66408 0.00064 0.00000 0.00014 0.00010 2.66418 R20 2.30690 0.00039 0.00000 0.00000 0.00000 2.30689 R21 2.66603 0.00122 0.00000 -0.00428 -0.00424 2.66179 R22 2.06292 -0.00002 0.00000 -0.00059 -0.00059 2.06233 R23 2.81782 -0.00058 0.00000 0.00161 0.00163 2.81945 R24 2.05830 0.00142 0.00000 0.00516 0.00512 2.06342 R25 2.66010 0.00033 0.00000 -0.00049 -0.00052 2.65958 R26 2.30615 0.00008 0.00000 -0.00002 -0.00002 2.30613 A1 2.03888 0.00322 0.00000 0.03491 0.03536 2.07423 A2 2.05537 -0.00194 0.00000 -0.01715 -0.01712 2.03826 A3 2.12013 -0.00149 0.00000 -0.01973 -0.01984 2.10029 A4 1.99730 -0.00444 0.00000 -0.05429 -0.05564 1.94166 A5 1.89384 0.00778 0.00000 0.10433 0.09910 1.99294 A6 1.83249 0.00069 0.00000 -0.00196 -0.00056 1.83193 A7 2.01791 -0.00702 0.00000 -0.11399 -0.11147 1.90645 A8 1.84217 0.00403 0.00000 0.06357 0.06513 1.90729 A9 1.86533 -0.00032 0.00000 0.01445 0.01460 1.87993 A10 1.95012 0.00115 0.00000 0.07071 0.07109 2.02121 A11 1.96274 -0.00139 0.00000 -0.05230 -0.05216 1.91057 A12 1.90106 -0.00078 0.00000 -0.01827 -0.02026 1.88080 A13 1.93374 -0.00052 0.00000 -0.00122 -0.00422 1.92953 A14 1.96221 -0.00105 0.00000 -0.07381 -0.07280 1.88941 A15 1.82094 0.00138 0.00000 0.02546 0.02429 1.84522 A16 1.03908 0.00051 0.00000 0.02455 0.02488 1.06396 A17 1.85777 0.00089 0.00000 0.05517 0.05637 1.91414 A18 1.01713 -0.00169 0.00000 -0.10506 -0.10454 0.91259 A19 2.44821 0.00136 0.00000 0.02170 0.01949 2.46770 A20 2.09929 0.00068 0.00000 -0.01238 -0.01270 2.08659 A21 2.02041 0.00014 0.00000 -0.00254 -0.00236 2.01806 A22 1.68716 -0.00097 0.00000 -0.01797 -0.01822 1.66894 A23 2.09928 -0.00077 0.00000 0.00929 0.00915 2.10843 A24 1.68025 -0.00045 0.00000 0.01449 0.01494 1.69519 A25 1.68003 0.00129 0.00000 0.01795 0.01781 1.69784 A26 2.06198 -0.00006 0.00000 -0.01609 -0.01605 2.04593 A27 2.10579 0.00001 0.00000 0.00855 0.00853 2.11432 A28 2.09915 -0.00009 0.00000 0.01019 0.01022 2.10937 A29 2.05575 -0.00205 0.00000 0.01609 0.01502 2.07078 A30 2.10987 0.00150 0.00000 -0.00860 -0.00816 2.10171 A31 2.10552 0.00029 0.00000 -0.00637 -0.00576 2.09977 A32 1.30872 -0.00040 0.00000 -0.00678 -0.00689 1.30183 A33 1.90323 -0.00013 0.00000 0.00052 0.00051 1.90374 A34 2.35330 0.00000 0.00000 -0.00020 -0.00020 2.35310 A35 2.02664 0.00013 0.00000 -0.00029 -0.00029 2.02635 A36 1.86809 -0.00014 0.00000 -0.00049 -0.00050 1.86759 A37 2.11875 0.00035 0.00000 -0.00379 -0.00394 2.11481 A38 2.21307 -0.00071 0.00000 -0.00509 -0.00521 2.20786 A39 1.88066 -0.00194 0.00000 -0.01759 -0.01793 1.86272 A40 1.82233 -0.00022 0.00000 -0.01178 -0.01167 1.81066 A41 1.49034 0.00141 0.00000 0.01975 0.01990 1.51024 A42 1.86538 0.00020 0.00000 0.00149 0.00139 1.86676 A43 2.19811 0.00097 0.00000 0.01641 0.01646 2.21457 A44 2.10210 -0.00086 0.00000 -0.01436 -0.01432 2.08778 A45 1.90225 -0.00009 0.00000 -0.00033 -0.00036 1.90189 A46 2.35023 -0.00001 0.00000 -0.00133 -0.00139 2.34884 A47 2.03034 0.00010 0.00000 0.00214 0.00207 2.03242 A48 1.88499 0.00020 0.00000 -0.00042 -0.00047 1.88452 A49 0.91265 -0.00014 0.00000 -0.02259 -0.02239 0.89026 A50 1.42784 -0.00200 0.00000 -0.01904 -0.01921 1.40862 A51 1.49547 -0.00155 0.00000 -0.01720 -0.01742 1.47805 D1 -0.76528 -0.00214 0.00000 0.07725 0.07590 -0.68938 D2 -3.04753 0.00432 0.00000 0.18700 0.19046 -2.85707 D3 1.24615 0.00091 0.00000 0.12531 0.12526 1.37141 D4 2.75996 -0.00126 0.00000 0.08690 0.08475 2.84471 D5 0.47771 0.00521 0.00000 0.19665 0.19931 0.67702 D6 -1.51180 0.00179 0.00000 0.13495 0.13411 -1.37769 D7 0.61939 0.00299 0.00000 -0.01035 -0.01146 0.60793 D8 -2.68730 0.00119 0.00000 -0.00332 -0.00423 -2.69153 D9 -2.92103 0.00202 0.00000 -0.01914 -0.01939 -2.94042 D10 0.05546 0.00021 0.00000 -0.01210 -0.01216 0.04330 D11 0.23024 -0.00099 0.00000 -0.07366 -0.07423 0.15601 D12 -1.99555 0.00063 0.00000 0.01095 0.01034 -1.98521 D13 2.23268 0.00087 0.00000 -0.01398 -0.01547 2.21721 D14 -0.89334 -0.00168 0.00000 -0.11663 -0.11589 -1.00923 D15 2.45028 -0.00046 0.00000 -0.08029 -0.07843 2.37186 D16 0.22450 0.00115 0.00000 0.00432 0.00614 0.23064 D17 -1.83046 0.00139 0.00000 -0.02061 -0.01966 -1.85013 D18 1.32671 -0.00116 0.00000 -0.12326 -0.12009 1.20662 D19 -1.77554 -0.00207 0.00000 -0.08323 -0.08317 -1.85872 D20 2.28186 -0.00045 0.00000 0.00137 0.00139 2.28325 D21 0.22690 -0.00022 0.00000 -0.02356 -0.02441 0.20248 D22 -2.89912 -0.00276 0.00000 -0.12621 -0.12483 -3.02395 D23 0.44544 0.00059 0.00000 0.02636 0.02790 0.47334 D24 -3.07227 0.00057 0.00000 0.01273 0.01396 -3.05831 D25 -1.32223 0.00155 0.00000 0.02328 0.02429 -1.29794 D26 2.67150 -0.00121 0.00000 -0.04668 -0.04582 2.62569 D27 -0.84620 -0.00123 0.00000 -0.06032 -0.05976 -0.90596 D28 0.90383 -0.00024 0.00000 -0.04976 -0.04943 0.85440 D29 -1.60580 0.00014 0.00000 -0.00188 -0.00164 -1.60745 D30 1.15968 0.00012 0.00000 -0.01551 -0.01559 1.14409 D31 2.90971 0.00111 0.00000 -0.00496 -0.00526 2.90446 D32 2.22672 -0.00049 0.00000 -0.00468 -0.00406 2.22265 D33 -1.29098 -0.00051 0.00000 -0.01832 -0.01801 -1.30899 D34 0.45905 0.00048 0.00000 -0.00776 -0.00768 0.45137 D35 2.35807 0.00135 0.00000 0.08506 0.08570 2.44378 D36 0.77209 0.00174 0.00000 0.08869 0.08918 0.86127 D37 0.54888 -0.00042 0.00000 -0.00554 -0.00544 0.54344 D38 -1.03710 -0.00002 0.00000 -0.00191 -0.00196 -1.03907 D39 -2.10617 -0.00043 0.00000 -0.00169 -0.00175 -2.10792 D40 2.59104 -0.00003 0.00000 0.00194 0.00172 2.59276 D41 -0.76047 -0.00238 0.00000 -0.06614 -0.06704 -0.82751 D42 -2.34645 -0.00198 0.00000 -0.06251 -0.06357 -2.41001 D43 -0.63857 -0.00083 0.00000 0.02946 0.03042 -0.60815 D44 2.69530 -0.00001 0.00000 0.01291 0.01292 2.70822 D45 2.89613 -0.00103 0.00000 0.04654 0.04790 2.94403 D46 -0.05318 -0.00020 0.00000 0.02999 0.03039 -0.02279 D47 1.13299 -0.00210 0.00000 0.01433 0.01513 1.14812 D48 -1.81633 -0.00127 0.00000 -0.00221 -0.00237 -1.81870 D49 1.38695 -0.00035 0.00000 -0.00227 -0.00277 1.38418 D50 -2.13075 -0.00004 0.00000 -0.02090 -0.02198 -2.15273 D51 -0.36748 0.00006 0.00000 0.00935 0.00920 -0.35829 D52 0.99815 0.00039 0.00000 0.02119 0.02097 1.01911 D53 2.97723 -0.00030 0.00000 0.01009 0.01008 2.98731 D54 -1.20682 -0.00085 0.00000 -0.00048 -0.00051 -1.20732 D55 -1.12369 -0.00003 0.00000 0.03455 0.03475 -1.08894 D56 0.85540 -0.00072 0.00000 0.02344 0.02386 0.87926 D57 2.95453 -0.00127 0.00000 0.01288 0.01327 2.96781 D58 3.03910 0.00060 0.00000 0.01867 0.01836 3.05745 D59 -1.26500 -0.00009 0.00000 0.00756 0.00747 -1.25754 D60 0.83413 -0.00064 0.00000 -0.00300 -0.00311 0.83102 D61 0.08037 -0.00092 0.00000 -0.01674 -0.01748 0.06289 D62 -2.89656 0.00075 0.00000 -0.02353 -0.02446 -2.92102 D63 3.03044 -0.00174 0.00000 -0.00043 -0.00021 3.03023 D64 0.05352 -0.00006 0.00000 -0.00722 -0.00719 0.04632 D65 -0.68195 -0.00014 0.00000 -0.00123 -0.00113 -0.68309 D66 0.76628 -0.00148 0.00000 -0.01249 -0.01231 0.75397 D67 -0.01056 -0.00081 0.00000 -0.00161 -0.00160 -0.01216 D68 -2.75184 0.00053 0.00000 0.02077 0.02078 -2.73105 D69 3.12372 -0.00052 0.00000 0.00440 0.00439 3.12811 D70 0.38244 0.00083 0.00000 0.02678 0.02678 0.40922 D71 0.03163 0.00004 0.00000 -0.01020 -0.01022 0.02141 D72 -3.10418 -0.00020 0.00000 -0.01494 -0.01495 -3.11914 D73 1.93653 0.00017 0.00000 -0.00876 -0.00863 1.92790 D74 -0.01354 0.00121 0.00000 0.01202 0.01203 -0.00151 D75 -2.64761 0.00091 0.00000 0.01024 0.01016 -2.63745 D76 -1.63348 -0.00094 0.00000 -0.03222 -0.03209 -1.66557 D77 2.69964 0.00010 0.00000 -0.01144 -0.01143 2.68821 D78 0.06556 -0.00020 0.00000 -0.01323 -0.01330 0.05226 D79 -1.95646 0.00096 0.00000 0.00570 0.00591 -1.95055 D80 1.21628 0.00083 0.00000 -0.01459 -0.01441 1.20188 D81 0.03348 -0.00124 0.00000 -0.01873 -0.01875 0.01473 D82 -3.07697 -0.00136 0.00000 -0.03902 -0.03907 -3.11603 D83 2.70113 -0.00034 0.00000 -0.00665 -0.00673 2.69440 D84 -0.40931 -0.00047 0.00000 -0.02695 -0.02704 -0.43636 D85 0.55637 0.00057 0.00000 -0.00730 -0.00730 0.54908 D86 -0.35982 0.00055 0.00000 0.01370 0.01337 -0.34645 D87 -1.33952 0.00180 0.00000 -0.00258 -0.00265 -1.34216 D88 -2.25571 0.00178 0.00000 0.01841 0.01802 -2.23769 D89 2.37185 0.00109 0.00000 -0.01033 -0.01032 2.36153 D90 1.45566 0.00107 0.00000 0.01066 0.01035 1.46601 D91 -0.04008 0.00072 0.00000 0.01775 0.01775 -0.02232 D92 3.07680 0.00082 0.00000 0.03380 0.03385 3.11065 Item Value Threshold Converged? Maximum Force 0.007784 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.316355 0.001800 NO RMS Displacement 0.051578 0.001200 NO Predicted change in Energy=-6.702042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506489 -1.021901 2.088318 2 6 0 0.763071 -0.565625 2.728934 3 6 0 0.813824 0.947155 2.832756 4 6 0 -0.437622 1.658288 2.492299 5 6 0 -1.661877 1.013721 2.659718 6 6 0 -1.699834 -0.365069 2.411019 7 1 0 1.635128 1.341535 2.170472 8 1 0 1.689121 -0.931007 2.221317 9 1 0 0.742000 -1.011222 3.769451 10 1 0 -0.525815 -2.055350 1.704352 11 1 0 -0.375058 2.755391 2.489142 12 1 0 -2.589125 1.584961 2.813556 13 1 0 -2.664407 -0.887108 2.323274 14 1 0 1.031849 1.210026 3.902666 15 6 0 -1.497904 -0.406812 -0.494433 16 6 0 -0.219842 -0.019349 0.161046 17 6 0 -0.273402 1.371305 0.378400 18 6 0 -1.587736 1.843497 -0.146569 19 8 0 -2.303453 0.740043 -0.647447 20 1 0 0.681179 -0.623809 0.043526 21 1 0 0.571728 2.061612 0.417221 22 8 0 -2.134221 2.931105 -0.234457 23 8 0 -1.970455 -1.454021 -0.907099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493440 0.000000 3 C 2.484874 1.517188 0.000000 4 C 2.711339 2.538395 1.479100 0.000000 5 C 2.409394 2.894736 2.482633 1.393662 0.000000 6 C 1.399870 2.491424 2.866753 2.386160 1.401555 7 H 3.190471 2.170166 1.126363 2.121367 3.349188 8 H 2.201512 1.117474 2.160439 3.361684 3.899148 9 H 2.094051 1.132111 2.172050 3.185735 3.333245 10 H 1.102642 2.220422 3.476056 3.797334 3.409187 11 H 3.800772 3.518805 2.191170 1.098890 2.172190 12 H 3.414538 3.983641 3.462257 2.176591 1.099895 13 H 2.174852 3.466341 3.965121 3.386175 2.175182 14 H 3.261877 2.145419 1.123095 2.085526 2.973149 15 C 2.834050 3.940473 4.271709 3.782778 3.463159 16 C 2.191268 2.803317 3.023347 2.880389 3.064321 17 C 2.950523 3.217294 2.717687 2.139602 2.694464 18 C 3.791348 4.427040 3.930304 2.884560 2.927332 19 O 3.717248 4.744290 4.676764 3.765967 3.379920 20 H 2.397959 2.687286 3.203954 3.529330 3.875032 21 H 3.669220 3.504712 2.671223 2.342521 3.334045 22 O 4.865290 5.422463 4.694125 3.454520 3.503672 23 O 3.361911 4.634885 5.244461 4.857155 4.348237 6 7 8 9 10 6 C 0.000000 7 H 3.753975 0.000000 8 H 3.441117 2.273753 0.000000 9 H 2.867996 2.981590 1.816643 0.000000 10 H 2.175947 4.052872 2.537191 2.638596 0.000000 11 H 3.390930 2.478182 4.233450 4.132116 4.876664 12 H 2.180709 4.279851 4.998423 4.330161 4.328908 13 H 1.100284 4.845224 4.354943 3.702761 2.514246 14 H 3.488270 1.838949 2.800529 2.244037 4.233388 15 C 2.912759 4.469265 4.219859 4.854193 2.915012 16 C 2.715194 3.054622 2.952961 3.863876 2.573075 17 C 3.030056 2.618185 3.542383 4.266931 3.682910 18 C 3.381063 4.000937 4.903320 5.377016 4.444614 19 O 3.307543 4.880049 5.192578 5.643642 4.062657 20 H 3.367668 3.049016 2.419316 3.746505 2.502896 21 H 3.876081 2.173297 3.668665 4.550687 4.450919 22 O 4.248764 4.745356 5.963613 6.312358 5.586652 23 O 3.502707 5.503346 4.842833 5.424353 3.044382 11 12 13 14 15 11 H 0.000000 12 H 2.525320 0.000000 13 H 4.305395 2.521343 0.000000 14 H 2.523012 3.799761 4.533736 0.000000 15 C 4.490215 4.012570 3.087214 5.324311 0.000000 16 C 3.625370 3.901682 3.377001 4.132531 1.487690 17 C 2.526115 3.367225 3.820977 3.761667 2.328721 18 C 3.041234 3.135596 3.836085 4.864135 2.278809 19 O 4.197442 3.574078 3.406331 5.661152 1.409822 20 H 4.302983 4.821474 4.057034 4.287059 2.254970 21 H 2.381299 3.995072 4.774993 3.617352 3.347777 22 O 3.247078 3.362949 4.626212 5.486519 3.407958 23 O 5.639051 4.843701 3.352353 6.264568 1.220756 16 17 18 19 20 16 C 0.000000 17 C 1.408556 0.000000 18 C 2.331514 1.491989 0.000000 19 O 2.360460 2.360500 1.407388 0.000000 20 H 1.091339 2.236927 3.357336 3.353440 0.000000 21 H 2.241118 1.091914 2.242480 3.338671 2.713506 22 O 3.539272 2.504240 1.220352 2.236057 4.543254 23 O 2.502771 3.537650 3.405658 2.234328 2.936683 21 22 23 21 H 0.000000 22 O 2.915966 0.000000 23 O 4.536099 4.439436 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 -1.333746 1.317208 0.337546 2 6 0 -2.477409 0.760155 -0.444815 3 6 0 -2.362165 -0.745590 -0.590794 4 6 0 -1.301033 -1.391044 0.212404 5 6 0 -0.881211 -0.796853 1.401093 6 6 0 -0.862736 0.603857 1.446109 7 1 0 -2.192796 -1.005903 -1.673497 8 1 0 -2.607494 1.219047 -1.455381 9 1 0 -3.397642 1.007091 0.166634 10 1 0 -1.160715 2.403402 0.259691 11 1 0 -1.166109 -2.468465 0.043538 12 1 0 -0.425545 -1.393193 2.205156 13 1 0 -0.351684 1.126269 2.268628 14 1 0 -3.327891 -1.198769 -0.239588 15 6 0 1.435742 1.179471 -0.247950 16 6 0 0.264776 0.687393 -1.022497 17 6 0 0.323187 -0.719876 -1.007981 18 6 0 1.535155 -1.097041 -0.223817 19 8 0 2.168026 0.074476 0.231992 20 1 0 -0.212016 1.309537 -1.781857 21 1 0 -0.057765 -1.399566 -1.772947 22 8 0 2.065515 -2.153906 0.077867 23 8 0 1.873497 2.281239 0.043120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2643366 0.8461317 0.6431937 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9589824660 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.004282 0.003974 -0.009170 Ang= 1.25 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) = -0.489407620699E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 -0.004026668 0.001572273 -0.000884225 2 6 -0.011504719 0.000573834 0.001296310 3 6 0.011602685 0.003024610 0.001712626 4 6 -0.010979991 0.000460550 0.000048112 5 6 0.000202828 -0.005026228 -0.003076239 6 6 0.005450085 -0.001588952 0.000167564 7 1 0.001915618 -0.000512974 0.004951338 8 1 -0.002544413 -0.003496500 -0.002696152 9 1 0.003644684 0.000759474 -0.002424011 10 1 -0.000465242 0.000897786 0.000393896 11 1 -0.001450168 0.002888538 0.000723251 12 1 -0.000063625 -0.000478765 -0.000699924 13 1 -0.000047135 0.000174856 -0.000030871 14 1 0.005432431 0.002230968 0.001171263 15 6 -0.000102775 -0.000631690 0.001080083 16 6 -0.000359738 0.001344098 0.001475059 17 6 0.000303698 -0.001459185 -0.001731316 18 6 0.000422799 -0.000803415 0.001837885 19 8 0.000071070 0.000130990 -0.000909355 20 1 0.000490416 0.000002569 -0.000312791 21 1 0.001914290 0.000057987 -0.001908398 22 8 -0.000118792 -0.000226969 -0.000089211 23 8 0.000212662 0.000106144 -0.000094895 ------------------------------------------------------------------- Cartesian Forces: Max 0.011602685 RMS 0.003033632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007411230 RMS 0.001753449 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 -0.00087 0.00172 0.00551 0.00903 Eigenvalues --- 0.01094 0.01315 0.01409 0.01645 0.01997 Eigenvalues --- 0.02117 0.02222 0.02704 0.02731 0.03050 Eigenvalues --- 0.03266 0.03386 0.03857 0.04778 0.05015 Eigenvalues --- 0.05844 0.06266 0.07334 0.07844 0.08311 Eigenvalues --- 0.09105 0.09822 0.10495 0.11152 0.11238 Eigenvalues --- 0.11868 0.13284 0.13349 0.15092 0.17104 Eigenvalues --- 0.17952 0.19092 0.22460 0.24747 0.25594 Eigenvalues --- 0.29407 0.30108 0.30975 0.32263 0.33823 Eigenvalues --- 0.34761 0.35840 0.35970 0.36384 0.36878 Eigenvalues --- 0.37683 0.39527 0.40925 0.41673 0.46893 Eigenvalues --- 0.49324 0.53804 0.69577 0.76683 0.82443 Eigenvalues --- 1.18243 1.20137 1.54585 Eigenvectors required to have negative eigenvalues: R13 D75 D77 D7 D23 1 -0.42945 0.22249 -0.19795 0.19030 0.18660 D43 D83 D68 D70 D89 1 -0.17504 -0.17351 0.16921 0.16626 0.16448 RFO step: Lambda0=1.577935479D-06 Lambda=-7.12793746D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.05842246 RMS(Int)= 0.00476272 Iteration 2 RMS(Cart)= 0.00445000 RMS(Int)= 0.00061397 Iteration 3 RMS(Cart)= 0.00004117 RMS(Int)= 0.00061201 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00061201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82219 -0.00070 0.00000 -0.00502 -0.00461 2.81758 R2 2.64537 -0.00741 0.00000 -0.01133 -0.01146 2.63391 R3 2.08369 -0.00097 0.00000 0.00128 0.00128 2.08497 R4 2.86707 0.00479 0.00000 0.02425 0.02479 2.89186 R5 2.11172 0.00026 0.00000 0.00181 0.00181 2.11353 R6 2.13938 -0.00259 0.00000 -0.02984 -0.02984 2.10954 R7 2.79509 0.00735 0.00000 0.03813 0.03873 2.83383 R8 2.12852 -0.00169 0.00000 0.00703 0.00703 2.13555 R9 2.12234 0.00269 0.00000 0.01855 0.01855 2.14090 R10 5.04788 0.00068 0.00000 -0.00908 -0.00908 5.03880 R11 2.63364 0.00126 0.00000 -0.00472 -0.00510 2.62854 R12 2.07660 0.00342 0.00000 0.00219 0.00229 2.07889 R13 4.04326 -0.00162 0.00000 0.05276 0.05275 4.09601 R14 2.64856 -0.00305 0.00000 -0.02469 -0.02523 2.62333 R15 2.07850 -0.00029 0.00000 0.00109 0.00109 2.07959 R16 2.07924 -0.00004 0.00000 0.00016 0.00016 2.07940 R17 4.50000 0.00284 0.00000 0.14741 0.14717 4.64717 R18 2.81133 -0.00047 0.00000 0.00555 0.00573 2.81706 R19 2.66418 0.00021 0.00000 -0.00285 -0.00292 2.66125 R20 2.30689 -0.00014 0.00000 -0.00046 -0.00046 2.30644 R21 2.66179 -0.00139 0.00000 0.00360 0.00379 2.66557 R22 2.06233 0.00044 0.00000 0.00444 0.00444 2.06677 R23 2.81945 -0.00099 0.00000 -0.00590 -0.00597 2.81349 R24 2.06342 0.00088 0.00000 0.00365 0.00332 2.06674 R25 2.65958 0.00040 0.00000 0.00404 0.00382 2.66340 R26 2.30613 -0.00014 0.00000 0.00019 0.00019 2.30633 A1 2.07423 0.00086 0.00000 0.02437 0.02389 2.09812 A2 2.03826 0.00011 0.00000 -0.01704 -0.01740 2.02085 A3 2.10029 -0.00105 0.00000 -0.02515 -0.02536 2.07493 A4 1.94166 0.00380 0.00000 0.02644 0.02536 1.96702 A5 1.99294 -0.00436 0.00000 -0.13428 -0.13498 1.85796 A6 1.83193 0.00006 0.00000 0.05014 0.04893 1.88085 A7 1.90645 0.00189 0.00000 -0.01658 -0.01981 1.88664 A8 1.90729 -0.00120 0.00000 0.02072 0.01852 1.92581 A9 1.87993 -0.00039 0.00000 0.06342 0.06536 1.94529 A10 2.02121 -0.00705 0.00000 -0.05436 -0.05404 1.96717 A11 1.91057 0.00206 0.00000 -0.01201 -0.01071 1.89986 A12 1.88080 0.00316 0.00000 0.06600 0.06632 1.94712 A13 1.92953 -0.00360 0.00000 -0.06651 -0.06680 1.86273 A14 1.88941 0.00220 0.00000 0.05436 0.05393 1.94334 A15 1.84522 0.00225 0.00000 0.00006 0.00090 1.84612 A16 1.06396 -0.00004 0.00000 0.02852 0.02812 1.09208 A17 1.91414 -0.00266 0.00000 -0.05700 -0.05699 1.85714 A18 0.91259 0.00220 0.00000 0.03698 0.03711 0.94970 A19 2.46770 0.00068 0.00000 -0.00082 -0.00101 2.46669 A20 2.08659 0.00062 0.00000 0.04458 0.04388 2.13047 A21 2.01806 -0.00088 0.00000 0.00587 0.00631 2.02436 A22 1.66894 -0.00120 0.00000 -0.03402 -0.03331 1.63563 A23 2.10843 0.00082 0.00000 -0.03883 -0.03906 2.06937 A24 1.69519 -0.00091 0.00000 -0.02245 -0.02177 1.67342 A25 1.69784 0.00067 0.00000 0.02811 0.02800 1.72584 A26 2.04593 0.00174 0.00000 0.00726 0.00627 2.05220 A27 2.11432 -0.00024 0.00000 -0.00004 0.00027 2.11459 A28 2.10937 -0.00155 0.00000 -0.00387 -0.00343 2.10594 A29 2.07078 0.00061 0.00000 -0.00852 -0.00918 2.06160 A30 2.10171 -0.00028 0.00000 0.00406 0.00446 2.10617 A31 2.09977 -0.00044 0.00000 0.00375 0.00401 2.10378 A32 1.30183 -0.00107 0.00000 -0.02802 -0.02794 1.27389 A33 1.90374 -0.00035 0.00000 0.00054 0.00073 1.90447 A34 2.35310 0.00006 0.00000 -0.00252 -0.00263 2.35047 A35 2.02635 0.00029 0.00000 0.00198 0.00187 2.02822 A36 1.86759 0.00037 0.00000 -0.00420 -0.00466 1.86293 A37 2.11481 0.00010 0.00000 -0.01286 -0.01415 2.10066 A38 2.20786 -0.00047 0.00000 -0.01489 -0.01600 2.19186 A39 1.86272 -0.00069 0.00000 -0.01584 -0.01610 1.84663 A40 1.81066 -0.00088 0.00000 -0.00860 -0.00846 1.80220 A41 1.51024 0.00112 0.00000 0.01418 0.01425 1.52449 A42 1.86676 0.00036 0.00000 0.00414 0.00416 1.87092 A43 2.21457 -0.00112 0.00000 0.01746 0.01761 2.23218 A44 2.08778 0.00092 0.00000 -0.01777 -0.01792 2.06985 A45 1.90189 -0.00016 0.00000 -0.00123 -0.00140 1.90049 A46 2.34884 0.00034 0.00000 0.00578 0.00587 2.35471 A47 2.03242 -0.00019 0.00000 -0.00455 -0.00447 2.02795 A48 1.88452 -0.00021 0.00000 0.00149 0.00123 1.88574 A49 0.89026 0.00161 0.00000 0.00021 -0.00009 0.89017 A50 1.40862 -0.00013 0.00000 0.00049 0.00068 1.40931 A51 1.47805 -0.00067 0.00000 -0.01885 -0.01882 1.45923 D1 -0.68938 -0.00004 0.00000 0.04001 0.04037 -0.64901 D2 -2.85707 -0.00226 0.00000 0.14505 0.14272 -2.71435 D3 1.37141 0.00052 0.00000 0.10736 0.10863 1.48004 D4 2.84471 0.00045 0.00000 0.09329 0.09397 2.93868 D5 0.67702 -0.00178 0.00000 0.19834 0.19632 0.87334 D6 -1.37769 0.00100 0.00000 0.16065 0.16223 -1.21546 D7 0.60793 0.00045 0.00000 0.00934 0.00955 0.61748 D8 -2.69153 -0.00040 0.00000 0.00455 0.00493 -2.68660 D9 -2.94042 0.00024 0.00000 -0.04348 -0.04339 -2.98382 D10 0.04330 -0.00061 0.00000 -0.04827 -0.04801 -0.00471 D11 0.15601 -0.00103 0.00000 -0.04413 -0.04321 0.11279 D12 -1.98521 -0.00046 0.00000 -0.06707 -0.06702 -2.05223 D13 2.21721 -0.00028 0.00000 -0.03036 -0.03038 2.18682 D14 -1.00923 0.00174 0.00000 -0.04114 -0.04200 -1.05123 D15 2.37186 -0.00250 0.00000 -0.21147 -0.21060 2.16126 D16 0.23064 -0.00194 0.00000 -0.23441 -0.23440 -0.00376 D17 -1.85013 -0.00175 0.00000 -0.19770 -0.19777 -2.04789 D18 1.20662 0.00027 0.00000 -0.20848 -0.20939 0.99723 D19 -1.85872 -0.00257 0.00000 -0.13260 -0.13194 -1.99066 D20 2.28325 -0.00200 0.00000 -0.15554 -0.15575 2.12750 D21 0.20248 -0.00181 0.00000 -0.11882 -0.11912 0.08337 D22 -3.02395 0.00020 0.00000 -0.12961 -0.13074 3.12850 D23 0.47334 -0.00063 0.00000 -0.00301 -0.00324 0.47010 D24 -3.05831 0.00104 0.00000 0.01849 0.01903 -3.03928 D25 -1.29794 0.00102 0.00000 0.03400 0.03470 -1.26324 D26 2.62569 -0.00118 0.00000 -0.01435 -0.01474 2.61095 D27 -0.90596 0.00049 0.00000 0.00714 0.00753 -0.89843 D28 0.85440 0.00046 0.00000 0.02265 0.02321 0.87761 D29 -1.60745 -0.00202 0.00000 -0.05392 -0.05446 -1.66191 D30 1.14409 -0.00036 0.00000 -0.03243 -0.03219 1.11190 D31 2.90446 -0.00038 0.00000 -0.01692 -0.01652 2.88794 D32 2.22265 -0.00163 0.00000 -0.04633 -0.04706 2.17560 D33 -1.30899 0.00004 0.00000 -0.02483 -0.02479 -1.33378 D34 0.45137 0.00001 0.00000 -0.00932 -0.00911 0.44226 D35 2.44378 -0.00648 0.00000 -0.04373 -0.04315 2.40062 D36 0.86127 -0.00543 0.00000 -0.01883 -0.01821 0.84306 D37 0.54344 0.00007 0.00000 -0.01694 -0.01645 0.52699 D38 -1.03907 0.00112 0.00000 0.00796 0.00850 -1.03057 D39 -2.10792 -0.00066 0.00000 -0.00175 -0.00260 -2.11052 D40 2.59276 0.00039 0.00000 0.02315 0.02235 2.61511 D41 -0.82751 -0.00337 0.00000 -0.05737 -0.05732 -0.88483 D42 -2.41001 -0.00232 0.00000 -0.03247 -0.03237 -2.44239 D43 -0.60815 0.00018 0.00000 0.05281 0.05305 -0.55510 D44 2.70822 0.00069 0.00000 0.03180 0.03216 2.74037 D45 2.94403 -0.00119 0.00000 0.01874 0.01931 2.96334 D46 -0.02279 -0.00068 0.00000 -0.00227 -0.00158 -0.02437 D47 1.14812 -0.00163 0.00000 0.00984 0.00943 1.15755 D48 -1.81870 -0.00112 0.00000 -0.01117 -0.01146 -1.83016 D49 1.38418 -0.00123 0.00000 -0.02300 -0.02217 1.36202 D50 -2.15273 0.00040 0.00000 0.01903 0.01886 -2.13386 D51 -0.35829 -0.00003 0.00000 -0.00013 -0.00020 -0.35848 D52 1.01911 0.00001 0.00000 0.04126 0.04126 1.06037 D53 2.98731 -0.00023 0.00000 0.03599 0.03621 3.02352 D54 -1.20732 0.00093 0.00000 0.02056 0.02060 -1.18672 D55 -1.08894 -0.00022 0.00000 0.00675 0.00626 -1.08268 D56 0.87926 -0.00046 0.00000 0.00148 0.00121 0.88046 D57 2.96781 0.00071 0.00000 -0.01395 -0.01440 2.95341 D58 3.05745 -0.00101 0.00000 0.04563 0.04561 3.10306 D59 -1.25754 -0.00125 0.00000 0.04036 0.04056 -1.21697 D60 0.83102 -0.00009 0.00000 0.02493 0.02496 0.85597 D61 0.06289 -0.00112 0.00000 -0.06505 -0.06442 -0.00153 D62 -2.92102 -0.00028 0.00000 -0.06029 -0.05986 -2.98088 D63 3.03023 -0.00149 0.00000 -0.04370 -0.04325 2.98698 D64 0.04632 -0.00065 0.00000 -0.03895 -0.03869 0.00764 D65 -0.68309 -0.00112 0.00000 -0.00660 -0.00667 -0.68976 D66 0.75397 -0.00072 0.00000 0.00919 0.00933 0.76330 D67 -0.01216 -0.00005 0.00000 -0.00037 -0.00025 -0.01241 D68 -2.73105 0.00006 0.00000 0.07121 0.07120 -2.65985 D69 3.12811 -0.00026 0.00000 -0.00742 -0.00735 3.12076 D70 0.40922 -0.00015 0.00000 0.06416 0.06410 0.47332 D71 0.02141 -0.00028 0.00000 -0.02136 -0.02141 0.00000 D72 -3.11914 -0.00012 0.00000 -0.01579 -0.01578 -3.13491 D73 1.92790 -0.00080 0.00000 0.00571 0.00577 1.93367 D74 -0.00151 0.00033 0.00000 0.02059 0.02055 0.01904 D75 -2.63745 -0.00035 0.00000 0.01892 0.01876 -2.61869 D76 -1.66557 -0.00073 0.00000 -0.06996 -0.06967 -1.73525 D77 2.68821 0.00041 0.00000 -0.05508 -0.05490 2.63330 D78 0.05226 -0.00028 0.00000 -0.05675 -0.05669 -0.00442 D79 -1.95055 0.00049 0.00000 -0.01475 -0.01454 -1.96508 D80 1.20188 0.00076 0.00000 -0.01472 -0.01458 1.18730 D81 0.01473 -0.00051 0.00000 -0.03453 -0.03450 -0.01978 D82 -3.11603 -0.00024 0.00000 -0.03450 -0.03454 3.13261 D83 2.69440 -0.00058 0.00000 -0.02148 -0.02144 2.67296 D84 -0.43636 -0.00031 0.00000 -0.02144 -0.02148 -0.45784 D85 0.54908 0.00139 0.00000 0.00666 0.00622 0.55529 D86 -0.34645 -0.00033 0.00000 0.00390 0.00391 -0.34253 D87 -1.34216 0.00161 0.00000 0.01251 0.01207 -1.33009 D88 -2.23769 -0.00011 0.00000 0.00975 0.00977 -2.22792 D89 2.36153 0.00109 0.00000 0.00346 0.00304 2.36457 D90 1.46601 -0.00063 0.00000 0.00069 0.00073 1.46674 D91 -0.02232 0.00049 0.00000 0.03420 0.03422 0.01190 D92 3.11065 0.00027 0.00000 0.03425 0.03432 -3.13821 Item Value Threshold Converged? Maximum Force 0.007411 0.000450 NO RMS Force 0.001753 0.000300 NO Maximum Displacement 0.467409 0.001800 NO RMS Displacement 0.059464 0.001200 NO Predicted change in Energy=-5.305696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539438 -0.990224 2.077351 2 6 0 0.748928 -0.548818 2.684276 3 6 0 0.828081 0.968914 2.863334 4 6 0 -0.462000 1.658812 2.533909 5 6 0 -1.691858 1.019364 2.649396 6 6 0 -1.729831 -0.348265 2.414319 7 1 0 1.679319 1.366811 2.235513 8 1 0 1.555861 -0.857388 1.973975 9 1 0 0.854491 -1.061880 3.670071 10 1 0 -0.576872 -2.040554 1.741609 11 1 0 -0.437604 2.758565 2.547209 12 1 0 -2.622399 1.593253 2.775019 13 1 0 -2.692315 -0.876820 2.343136 14 1 0 1.062628 1.249990 3.935472 15 6 0 -1.477881 -0.432782 -0.466154 16 6 0 -0.209576 -0.053348 0.219181 17 6 0 -0.248112 1.345055 0.399912 18 6 0 -1.547170 1.823990 -0.147527 19 8 0 -2.255987 0.723269 -0.669471 20 1 0 0.694785 -0.652329 0.079532 21 1 0 0.594452 2.041530 0.433378 22 8 0 -2.093687 2.911044 -0.243155 23 8 0 -1.953151 -1.480823 -0.872825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491001 0.000000 3 C 2.515175 1.530306 0.000000 4 C 2.689207 2.522417 1.499597 0.000000 5 C 2.386158 2.901352 2.529508 1.390965 0.000000 6 C 1.393806 2.501468 2.911956 2.376984 1.388205 7 H 3.240913 2.176385 1.130083 2.181640 3.414214 8 H 2.102050 1.118430 2.157777 3.273614 3.811309 9 H 2.117766 1.116319 2.185325 3.228960 3.443436 10 H 1.103321 2.207180 3.505576 3.785003 3.380883 11 H 3.779492 3.516451 2.214666 1.100104 2.146722 12 H 3.391139 3.995316 3.507623 2.174801 1.100471 13 H 2.172183 3.473631 4.008807 3.382326 2.165692 14 H 3.322317 2.213506 1.132914 2.110925 3.048668 15 C 2.767822 3.859709 4.285756 3.795676 3.444004 16 C 2.106975 2.690895 3.018824 2.890186 3.042009 17 C 2.890017 3.130361 2.714429 2.167517 2.692704 18 C 3.726313 4.349873 3.929155 2.897408 2.913955 19 O 3.664373 4.679245 4.696012 3.788835 3.379466 20 H 2.372501 2.607362 3.224244 3.564195 3.885205 21 H 3.630412 3.435158 2.666416 2.382182 3.344066 22 O 4.797951 5.349856 4.686030 3.455803 3.479479 23 O 3.307992 4.563204 5.262637 4.866895 4.327268 6 7 8 9 10 6 C 0.000000 7 H 3.820440 0.000000 8 H 3.353936 2.242923 0.000000 9 H 2.960554 2.938850 1.846748 0.000000 10 H 2.155388 4.116368 2.449986 2.593370 0.000000 11 H 3.367477 2.552547 4.168646 4.186422 4.868257 12 H 2.167089 4.341328 4.909702 4.465380 4.296123 13 H 1.100369 4.914942 4.264231 3.791417 2.488214 14 H 3.558954 1.812130 2.920923 2.336343 4.281200 15 C 2.892706 4.528295 3.916390 4.789998 2.875929 16 C 2.686407 3.106505 2.615827 3.749403 2.530155 17 C 3.020042 2.661747 3.253113 4.207494 3.656581 18 C 3.363794 4.037094 4.617290 5.354464 4.409651 19 O 3.306779 4.933530 4.900660 5.629694 4.033789 20 H 3.379711 3.113598 2.091032 3.617348 2.511331 21 H 3.877827 2.209044 3.420741 4.491654 4.443747 22 O 4.221096 4.771167 5.695257 6.307870 5.546020 23 O 3.483945 5.564677 4.561371 5.356890 3.007110 11 12 13 14 15 11 H 0.000000 12 H 2.486600 0.000000 13 H 4.282685 2.508520 0.000000 14 H 2.540427 3.878648 4.599832 0.000000 15 C 4.510790 3.989980 3.092593 5.353524 0.000000 16 C 3.657672 3.881407 3.369464 4.138600 1.490722 17 C 2.577751 3.367488 3.832359 3.771904 2.328756 18 C 3.060419 3.122600 3.848264 4.879693 2.280207 19 O 4.218528 3.571504 3.438963 5.700539 1.408275 20 H 4.359579 4.828250 4.080042 4.315367 2.250878 21 H 2.459178 4.004044 4.792367 3.620826 3.350514 22 O 3.248383 3.335488 4.625492 5.493847 3.407362 23 O 5.653841 4.817115 3.354637 6.298569 1.220513 16 17 18 19 20 16 C 0.000000 17 C 1.410560 0.000000 18 C 2.334102 1.488832 0.000000 19 O 2.362336 2.358338 1.409410 0.000000 20 H 1.093686 2.231869 3.348145 3.340707 0.000000 21 H 2.254076 1.093670 2.229646 3.328527 2.718851 22 O 3.542774 2.504397 1.220455 2.234826 4.536224 23 O 2.504040 3.537315 3.407736 2.234072 2.933419 21 22 23 21 H 0.000000 22 O 2.905141 0.000000 23 O 4.539099 4.439000 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 -1.256065 1.321577 0.349305 2 6 0 -2.395703 0.816379 -0.468673 3 6 0 -2.401170 -0.708634 -0.595726 4 6 0 -1.353963 -1.364166 0.254231 5 6 0 -0.874998 -0.776368 1.420365 6 6 0 -0.826053 0.610153 1.468081 7 1 0 -2.279196 -0.984807 -1.684734 8 1 0 -2.267940 1.249772 -1.491773 9 1 0 -3.340796 1.169339 0.009224 10 1 0 -1.084056 2.410762 0.311821 11 1 0 -1.242838 -2.451477 0.129196 12 1 0 -0.414562 -1.381872 2.215600 13 1 0 -0.319329 1.123448 2.299087 14 1 0 -3.389558 -1.150663 -0.262271 15 6 0 1.442566 1.153766 -0.242357 16 6 0 0.240295 0.696952 -0.996092 17 6 0 0.281368 -0.712935 -1.010570 18 6 0 1.490044 -1.125944 -0.245621 19 8 0 2.169056 0.028622 0.192961 20 1 0 -0.197548 1.328907 -1.773958 21 1 0 -0.109305 -1.388510 -1.776785 22 8 0 1.994616 -2.195230 0.056945 23 8 0 1.907229 2.242909 0.053461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601351 0.8577206 0.6514883 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 468.9017362965 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.001155 -0.001994 0.012140 Ang= -1.42 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) = -0.492656364121E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 0.000440450 -0.004847182 -0.002905092 2 6 -0.004277817 0.012419364 -0.006294639 3 6 -0.006005935 0.001099989 0.003853716 4 6 0.010715314 0.004539451 -0.008056179 5 6 -0.001875803 -0.000890380 0.003373969 6 6 -0.007023954 -0.002563866 0.001665599 7 1 -0.005466529 0.000285859 0.003017442 8 1 0.007684600 -0.004239420 0.005527433 9 1 0.003983808 -0.001475053 0.001881716 10 1 0.000546603 -0.000535399 -0.000822971 11 1 0.001744328 0.002274982 -0.000009467 12 1 0.000366321 0.000588251 0.000192066 13 1 -0.000384021 -0.000454978 -0.000126886 14 1 0.000596035 -0.005327405 -0.004255088 15 6 -0.000081168 0.000673815 -0.001505256 16 6 -0.001334505 -0.004588942 0.000987342 17 6 -0.000787245 0.007745623 0.006620863 18 6 -0.000114352 -0.001897617 -0.000052320 19 8 -0.000702381 -0.000225653 0.000476314 20 1 0.000279425 0.000174383 -0.002298119 21 1 0.001635169 -0.002453744 -0.001169434 22 8 0.000113419 0.000036168 -0.000131504 23 8 -0.000051762 -0.000338243 0.000030494 ------------------------------------------------------------------- Cartesian Forces: Max 0.012419364 RMS 0.003705764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006046723 RMS 0.001709280 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05305 -0.00145 0.00339 0.00749 0.01007 Eigenvalues --- 0.01115 0.01376 0.01589 0.01649 0.01992 Eigenvalues --- 0.02123 0.02287 0.02707 0.02743 0.03062 Eigenvalues --- 0.03322 0.03458 0.03891 0.04783 0.05021 Eigenvalues --- 0.05810 0.06272 0.07756 0.07846 0.07963 Eigenvalues --- 0.09171 0.09817 0.10355 0.11140 0.11291 Eigenvalues --- 0.11964 0.13308 0.13367 0.15119 0.17143 Eigenvalues --- 0.17875 0.19130 0.22482 0.24755 0.25594 Eigenvalues --- 0.29419 0.30122 0.30999 0.32292 0.33817 Eigenvalues --- 0.34829 0.35852 0.35977 0.36393 0.36874 Eigenvalues --- 0.37702 0.39545 0.41362 0.41712 0.46854 Eigenvalues --- 0.49427 0.53813 0.69645 0.76864 0.82535 Eigenvalues --- 1.18249 1.20137 1.54757 Eigenvectors required to have negative eigenvalues: R13 D75 D77 D7 D23 1 -0.42521 0.22521 -0.20189 0.19125 0.18713 D68 D43 D70 D83 D89 1 0.17581 -0.17229 0.17174 -0.17171 0.16344 RFO step: Lambda0=1.595444592D-04 Lambda=-4.98253421D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.05258284 RMS(Int)= 0.00275630 Iteration 2 RMS(Cart)= 0.00302138 RMS(Int)= 0.00147252 Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00147250 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00147250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81758 0.00511 0.00000 -0.00275 -0.00282 2.81476 R2 2.63391 0.00602 0.00000 -0.00555 -0.00482 2.62909 R3 2.08497 0.00074 0.00000 0.00249 0.00249 2.08746 R4 2.89186 -0.00362 0.00000 -0.02109 -0.02214 2.86972 R5 2.11353 0.00320 0.00000 0.03892 0.03892 2.15245 R6 2.10954 0.00272 0.00000 0.03819 0.03819 2.14773 R7 2.83383 -0.00436 0.00000 0.00653 0.00632 2.84014 R8 2.13555 -0.00569 0.00000 -0.01714 -0.01714 2.11841 R9 2.14090 -0.00523 0.00000 -0.02869 -0.02869 2.11221 R10 5.03880 0.00025 0.00000 -0.05824 -0.05744 4.98135 R11 2.62854 0.00605 0.00000 0.00514 0.00543 2.63397 R12 2.07889 0.00117 0.00000 0.00013 0.00096 2.07986 R13 4.09601 -0.00219 0.00000 -0.01102 -0.01149 4.08453 R14 2.62333 0.00533 0.00000 0.01456 0.01563 2.63896 R15 2.07959 0.00002 0.00000 0.00066 0.00066 2.08025 R16 2.07940 0.00056 0.00000 0.00085 0.00085 2.08025 R17 4.64717 -0.00161 0.00000 0.08775 0.08624 4.73341 R18 2.81706 0.00057 0.00000 -0.00339 -0.00340 2.81366 R19 2.66125 -0.00024 0.00000 0.00063 0.00061 2.66186 R20 2.30644 0.00030 0.00000 0.00030 0.00030 2.30674 R21 2.66557 0.00453 0.00000 -0.00063 -0.00062 2.66495 R22 2.06677 0.00043 0.00000 0.00045 0.00045 2.06721 R23 2.81349 0.00006 0.00000 0.00415 0.00416 2.81765 R24 2.06674 0.00034 0.00000 -0.01117 -0.01032 2.05642 R25 2.66340 0.00034 0.00000 -0.00135 -0.00135 2.66205 R26 2.30633 -0.00001 0.00000 -0.00020 -0.00020 2.30613 A1 2.09812 -0.00240 0.00000 0.02283 0.01945 2.11758 A2 2.02085 0.00109 0.00000 -0.00196 -0.00122 2.01963 A3 2.07493 0.00117 0.00000 0.00001 0.00111 2.07604 A4 1.96702 0.00146 0.00000 0.04742 0.03962 2.00664 A5 1.85796 0.00195 0.00000 0.05702 0.05349 1.91145 A6 1.88085 0.00056 0.00000 -0.01326 -0.01048 1.87037 A7 1.88664 0.00015 0.00000 0.05805 0.05515 1.94179 A8 1.92581 -0.00101 0.00000 -0.05721 -0.05541 1.87041 A9 1.94529 -0.00309 0.00000 -0.09078 -0.09012 1.85517 A10 1.96717 0.00352 0.00000 -0.00541 -0.00672 1.96045 A11 1.89986 -0.00081 0.00000 0.03605 0.03063 1.93049 A12 1.94712 -0.00316 0.00000 -0.02517 -0.02428 1.92284 A13 1.86273 0.00148 0.00000 -0.07184 -0.07145 1.79127 A14 1.94334 -0.00156 0.00000 -0.10809 -0.10538 1.83796 A15 1.84612 0.00111 0.00000 0.03041 0.02895 1.87506 A16 1.09208 -0.00059 0.00000 0.01731 0.01691 1.10899 A17 1.85714 0.00073 0.00000 0.07439 0.07788 1.93502 A18 0.94970 -0.00066 0.00000 -0.09457 -0.08847 0.86123 A19 2.46669 0.00140 0.00000 0.09428 0.09304 2.55973 A20 2.13047 -0.00240 0.00000 -0.00925 -0.01082 2.11965 A21 2.02436 0.00064 0.00000 -0.01580 -0.01497 2.00939 A22 1.63563 0.00153 0.00000 -0.00286 -0.00284 1.63280 A23 2.06937 0.00127 0.00000 0.01040 0.01017 2.07954 A24 1.67342 -0.00025 0.00000 0.01383 0.01414 1.68756 A25 1.72584 -0.00002 0.00000 0.02916 0.02869 1.75453 A26 2.05220 0.00163 0.00000 0.01699 0.01505 2.06726 A27 2.11459 -0.00152 0.00000 -0.00769 -0.00692 2.10767 A28 2.10594 -0.00004 0.00000 -0.00652 -0.00558 2.10036 A29 2.06160 -0.00226 0.00000 0.00435 0.00288 2.06447 A30 2.10617 0.00085 0.00000 -0.00036 0.00040 2.10657 A31 2.10378 0.00148 0.00000 -0.00134 -0.00076 2.10302 A32 1.27389 -0.00034 0.00000 -0.03781 -0.03727 1.23661 A33 1.90447 0.00018 0.00000 -0.00136 -0.00140 1.90307 A34 2.35047 -0.00024 0.00000 0.00317 0.00319 2.35365 A35 2.02822 0.00006 0.00000 -0.00181 -0.00179 2.02643 A36 1.86293 -0.00009 0.00000 0.00451 0.00447 1.86741 A37 2.10066 -0.00042 0.00000 -0.00879 -0.00878 2.09188 A38 2.19186 0.00003 0.00000 -0.00224 -0.00227 2.18960 A39 1.84663 0.00100 0.00000 0.00826 0.00835 1.85498 A40 1.80220 -0.00014 0.00000 -0.01631 -0.01618 1.78602 A41 1.52449 -0.00008 0.00000 0.00831 0.00823 1.53272 A42 1.87092 -0.00147 0.00000 -0.00437 -0.00440 1.86652 A43 2.23218 0.00003 0.00000 -0.02012 -0.02010 2.21208 A44 2.06985 0.00113 0.00000 0.02392 0.02402 2.09388 A45 1.90049 0.00110 0.00000 0.00127 0.00127 1.90176 A46 2.35471 -0.00060 0.00000 -0.00017 -0.00018 2.35453 A47 2.02795 -0.00050 0.00000 -0.00106 -0.00106 2.02688 A48 1.88574 0.00028 0.00000 0.00013 0.00009 1.88583 A49 0.89017 -0.00040 0.00000 -0.00358 -0.00368 0.88650 A50 1.40931 -0.00065 0.00000 0.02219 0.02166 1.43097 A51 1.45923 -0.00001 0.00000 -0.01816 -0.01828 1.44095 D1 -0.64901 -0.00004 0.00000 0.18656 0.18805 -0.46096 D2 -2.71435 -0.00227 0.00000 0.05291 0.05229 -2.66206 D3 1.48004 0.00000 0.00000 0.13568 0.13571 1.61575 D4 2.93868 -0.00007 0.00000 0.13780 0.13932 3.07800 D5 0.87334 -0.00230 0.00000 0.00415 0.00356 0.87689 D6 -1.21546 -0.00002 0.00000 0.08692 0.08698 -1.12848 D7 0.61748 -0.00100 0.00000 -0.09629 -0.09595 0.52152 D8 -2.68660 -0.00042 0.00000 -0.07802 -0.07748 -2.76408 D9 -2.98382 -0.00104 0.00000 -0.04629 -0.04607 -3.02989 D10 -0.00471 -0.00045 0.00000 -0.02801 -0.02759 -0.03230 D11 0.11279 -0.00050 0.00000 -0.16850 -0.16962 -0.05683 D12 -2.05223 -0.00034 0.00000 -0.05209 -0.05264 -2.10487 D13 2.18682 0.00112 0.00000 -0.15075 -0.15401 2.03282 D14 -1.05123 -0.00085 0.00000 -0.16320 -0.16314 -1.21438 D15 2.16126 0.00285 0.00000 -0.03339 -0.03270 2.12856 D16 -0.00376 0.00301 0.00000 0.08302 0.08429 0.08053 D17 -2.04789 0.00447 0.00000 -0.01564 -0.01708 -2.06498 D18 0.99723 0.00250 0.00000 -0.02809 -0.02622 0.97102 D19 -1.99066 -0.00148 0.00000 -0.14337 -0.14286 -2.13352 D20 2.12750 -0.00133 0.00000 -0.02697 -0.02587 2.10163 D21 0.08337 0.00013 0.00000 -0.12562 -0.12724 -0.04387 D22 3.12850 -0.00184 0.00000 -0.13807 -0.13638 2.99212 D23 0.47010 0.00071 0.00000 0.07774 0.07644 0.54654 D24 -3.03928 -0.00044 0.00000 0.03597 0.03511 -3.00417 D25 -1.26324 0.00042 0.00000 0.06466 0.06330 -1.19994 D26 2.61095 0.00107 0.00000 0.04013 0.03798 2.64893 D27 -0.89843 -0.00008 0.00000 -0.00164 -0.00336 -0.90178 D28 0.87761 0.00078 0.00000 0.02705 0.02483 0.90244 D29 -1.66191 0.00178 0.00000 0.09168 0.09121 -1.57070 D30 1.11190 0.00063 0.00000 0.04991 0.04987 1.16178 D31 2.88794 0.00150 0.00000 0.07859 0.07806 2.96600 D32 2.17560 0.00060 0.00000 0.00156 0.00147 2.17707 D33 -1.33378 -0.00055 0.00000 -0.04021 -0.03986 -1.37364 D34 0.44226 0.00032 0.00000 -0.01153 -0.01168 0.43058 D35 2.40062 0.00385 0.00000 0.02969 0.02697 2.42759 D36 0.84306 0.00328 0.00000 0.07059 0.06768 0.91075 D37 0.52699 0.00061 0.00000 0.00087 0.00059 0.52758 D38 -1.03057 0.00004 0.00000 0.04178 0.04130 -0.98926 D39 -2.11052 0.00176 0.00000 0.10725 0.11265 -1.99787 D40 2.61511 0.00118 0.00000 0.14816 0.15337 2.76847 D41 -0.88483 0.00048 0.00000 -0.00746 -0.01019 -0.89501 D42 -2.44239 -0.00010 0.00000 0.03344 0.03053 -2.41186 D43 -0.55510 -0.00033 0.00000 0.02234 0.02260 -0.53250 D44 2.74037 -0.00088 0.00000 0.00252 0.00297 2.74335 D45 2.96334 0.00100 0.00000 0.07053 0.07081 3.03414 D46 -0.02437 0.00046 0.00000 0.05071 0.05118 0.02681 D47 1.15755 0.00088 0.00000 0.02609 0.02611 1.18366 D48 -1.83016 0.00033 0.00000 0.00626 0.00648 -1.82367 D49 1.36202 0.00154 0.00000 -0.00084 -0.00138 1.36063 D50 -2.13386 -0.00038 0.00000 -0.04518 -0.04619 -2.18005 D51 -0.35848 -0.00034 0.00000 -0.00899 -0.00911 -0.36759 D52 1.06037 -0.00045 0.00000 0.03711 0.03636 1.09673 D53 3.02352 -0.00176 0.00000 0.02877 0.02800 3.05152 D54 -1.18672 -0.00063 0.00000 0.05419 0.05337 -1.13335 D55 -1.08268 0.00177 0.00000 0.04498 0.04578 -1.03690 D56 0.88046 0.00045 0.00000 0.03665 0.03743 0.91790 D57 2.95341 0.00159 0.00000 0.06207 0.06280 3.01622 D58 3.10306 0.00052 0.00000 0.02479 0.02486 3.12792 D59 -1.21697 -0.00079 0.00000 0.01645 0.01651 -1.20047 D60 0.85597 0.00034 0.00000 0.04187 0.04188 0.89785 D61 -0.00153 0.00000 0.00000 -0.01744 -0.01662 -0.01815 D62 -2.98088 -0.00052 0.00000 -0.03578 -0.03516 -3.01604 D63 2.98698 0.00041 0.00000 0.00216 0.00279 2.98976 D64 0.00764 -0.00012 0.00000 -0.01619 -0.01576 -0.00812 D65 -0.68976 0.00103 0.00000 -0.02004 -0.01982 -0.70957 D66 0.76330 0.00020 0.00000 0.02315 0.02298 0.78628 D67 -0.01241 -0.00039 0.00000 0.01736 0.01738 0.00497 D68 -2.65985 0.00043 0.00000 0.02904 0.02901 -2.63083 D69 3.12076 -0.00018 0.00000 0.01694 0.01697 3.13773 D70 0.47332 0.00064 0.00000 0.02862 0.02860 0.50193 D71 0.00000 0.00054 0.00000 -0.01518 -0.01516 -0.01515 D72 -3.13491 0.00037 0.00000 -0.01488 -0.01486 3.13341 D73 1.93367 -0.00025 0.00000 -0.02897 -0.02885 1.90482 D74 0.01904 0.00009 0.00000 -0.01239 -0.01241 0.00663 D75 -2.61869 0.00049 0.00000 -0.01930 -0.01950 -2.63819 D76 -1.73525 -0.00129 0.00000 -0.04367 -0.04352 -1.77877 D77 2.63330 -0.00096 0.00000 -0.02708 -0.02708 2.60623 D78 -0.00442 -0.00055 0.00000 -0.03399 -0.03417 -0.03860 D79 -1.96508 -0.00026 0.00000 0.00297 0.00274 -1.96235 D80 1.18730 -0.00017 0.00000 -0.00214 -0.00234 1.18496 D81 -0.01978 0.00023 0.00000 0.00359 0.00360 -0.01618 D82 3.13261 0.00033 0.00000 -0.00152 -0.00148 3.13113 D83 2.67296 -0.00041 0.00000 -0.00419 -0.00410 2.66886 D84 -0.45784 -0.00031 0.00000 -0.00930 -0.00917 -0.46701 D85 0.55529 -0.00082 0.00000 -0.00711 -0.00779 0.54750 D86 -0.34253 -0.00043 0.00000 -0.00535 -0.00512 -0.34765 D87 -1.33009 -0.00204 0.00000 -0.02028 -0.02073 -1.35082 D88 -2.22792 -0.00165 0.00000 -0.01852 -0.01806 -2.24597 D89 2.36457 -0.00093 0.00000 -0.01914 -0.01959 2.34498 D90 1.46674 -0.00054 0.00000 -0.01738 -0.01691 1.44983 D91 0.01190 -0.00045 0.00000 0.00741 0.00739 0.01929 D92 -3.13821 -0.00053 0.00000 0.01145 0.01140 -3.12681 Item Value Threshold Converged? Maximum Force 0.006047 0.000450 NO RMS Force 0.001709 0.000300 NO Maximum Displacement 0.278744 0.001800 NO RMS Displacement 0.053020 0.001200 NO Predicted change in Energy=-3.230219D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554413 -1.030694 2.140996 2 6 0 0.758823 -0.516728 2.620461 3 6 0 0.806176 0.978915 2.879162 4 6 0 -0.483341 1.661723 2.518964 5 6 0 -1.708848 1.007338 2.631653 6 6 0 -1.743180 -0.376674 2.448688 7 1 0 1.587491 1.465495 2.239272 8 1 0 1.579454 -0.837101 1.898447 9 1 0 0.981903 -1.035026 3.607021 10 1 0 -0.585346 -2.105785 1.889114 11 1 0 -0.457070 2.761290 2.559076 12 1 0 -2.644549 1.578104 2.734091 13 1 0 -2.704558 -0.911710 2.412667 14 1 0 0.998705 1.176799 3.962261 15 6 0 -1.489868 -0.409152 -0.477201 16 6 0 -0.215710 -0.060035 0.209479 17 6 0 -0.218797 1.337478 0.398423 18 6 0 -1.501195 1.849222 -0.164389 19 8 0 -2.231425 0.768269 -0.696115 20 1 0 0.673854 -0.677292 0.053483 21 1 0 0.651016 1.989416 0.449469 22 8 0 -2.021614 2.948802 -0.261069 23 8 0 -1.996847 -1.445289 -0.876494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489508 0.000000 3 C 2.536654 1.518590 0.000000 4 C 2.719746 2.509765 1.502939 0.000000 5 C 2.393123 2.900396 2.527333 1.393838 0.000000 6 C 1.391253 2.511800 2.919271 2.397330 1.396475 7 H 3.290648 2.182018 1.121014 2.098828 3.351077 8 H 2.156315 1.139025 2.204013 3.299134 3.840895 9 H 2.123561 1.136529 2.148631 3.256266 3.516068 10 H 1.104637 2.206073 3.525890 3.821156 3.391925 11 H 3.816203 3.496793 2.207964 1.100612 2.156052 12 H 3.395034 3.998021 3.505363 2.173497 1.100820 13 H 2.170504 3.492019 4.014640 3.401126 2.173049 14 H 3.256102 2.173938 1.117734 2.124787 3.021602 15 C 2.848920 3.829320 4.296943 3.778707 3.423356 16 C 2.188071 2.640287 3.041525 2.893060 3.039025 17 C 2.959297 3.054713 2.707989 2.161438 2.704914 18 C 3.808558 4.296602 3.917218 2.876033 2.927411 19 O 3.754708 4.646770 4.696168 3.767066 3.377022 20 H 2.447701 2.573397 3.277955 3.590082 3.893867 21 H 3.665431 3.317466 2.636019 2.382637 3.360857 22 O 4.874319 5.295653 4.662392 3.428037 3.497849 23 O 3.370126 4.548036 5.276234 4.844931 4.290153 6 7 8 9 10 6 C 0.000000 7 H 3.811930 0.000000 8 H 3.399214 2.327697 0.000000 9 H 3.033355 2.913774 1.820842 0.000000 10 H 2.154885 4.194981 2.509184 2.560077 0.000000 11 H 3.393093 2.441637 4.187156 4.192952 4.914644 12 H 2.171422 4.262357 4.936974 4.554296 4.304107 13 H 1.100822 4.909466 4.315408 3.877072 2.488168 14 H 3.496014 1.843558 2.941494 2.240234 4.193150 15 C 2.937013 4.512612 3.904815 4.814794 3.048963 16 C 2.729007 3.114295 2.584387 3.732047 2.672620 17 C 3.076629 2.582207 3.195712 4.167201 3.769958 18 C 3.441124 3.932533 4.578430 5.358003 4.549476 19 O 3.382168 4.866902 4.881778 5.665185 4.201568 20 H 3.416055 3.194360 2.061442 3.584759 2.644942 21 H 3.915026 2.086834 3.309189 4.384845 4.513517 22 O 4.298732 4.634387 5.653694 6.313012 5.677588 23 O 3.501874 5.570290 4.567288 5.398441 3.174457 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 4.308546 2.511193 0.000000 14 H 2.568817 3.865585 4.525182 0.000000 15 C 4.509695 3.949034 3.174803 5.330765 0.000000 16 C 3.679502 3.867353 3.431290 4.133755 1.488923 17 C 2.598546 3.376021 3.910887 3.769493 2.330891 18 C 3.056031 3.127610 3.963842 4.871436 2.279963 19 O 4.209125 3.548636 3.565208 5.683406 1.408598 20 H 4.402366 4.825377 4.127271 4.338401 2.243929 21 H 2.504813 4.031057 4.850830 3.622285 3.345927 22 O 3.230508 3.352290 4.745401 5.486241 3.406658 23 O 5.645295 4.753604 3.406485 6.265957 1.220673 16 17 18 19 20 16 C 0.000000 17 C 1.410231 0.000000 18 C 2.331847 1.491034 0.000000 19 O 2.359935 2.360653 1.408697 0.000000 20 H 1.093921 2.230494 3.340895 3.330493 0.000000 21 H 2.238092 1.088211 2.242429 3.333470 2.696044 22 O 3.540594 2.506281 1.220352 2.233385 4.529133 23 O 2.504139 3.539868 3.406841 2.233249 2.930413 21 22 23 21 H 0.000000 22 O 2.927155 0.000000 23 O 4.535035 4.437048 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 -1.339536 1.346193 0.346899 2 6 0 -2.353918 0.744260 -0.562683 3 6 0 -2.383952 -0.773989 -0.574318 4 6 0 -1.312356 -1.372879 0.292768 5 6 0 -0.862113 -0.726937 1.442909 6 6 0 -0.886765 0.668959 1.474701 7 1 0 -2.182923 -1.164731 -1.605619 8 1 0 -2.218827 1.162675 -1.613424 9 1 0 -3.374238 1.097241 -0.207647 10 1 0 -1.264065 2.447885 0.318588 11 1 0 -1.203640 -2.465275 0.214047 12 1 0 -0.380126 -1.293231 2.254576 13 1 0 -0.431893 1.216719 2.314259 14 1 0 -3.367925 -1.142939 -0.193528 15 6 0 1.439981 1.158794 -0.249352 16 6 0 0.248081 0.687514 -1.007085 17 6 0 0.289100 -0.722119 -1.004794 18 6 0 1.503270 -1.120253 -0.236377 19 8 0 2.177587 0.041390 0.188248 20 1 0 -0.171399 1.308820 -1.803753 21 1 0 -0.114147 -1.386361 -1.766619 22 8 0 2.011781 -2.183247 0.080984 23 8 0 1.892937 2.252100 0.049907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2489166 0.8538186 0.6507621 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 468.0969964332 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.010932 0.004071 -0.006268 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) = -0.481821758973E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 -0.000331146 0.001797386 0.001280511 2 6 0.009494664 -0.009166655 0.008360488 3 6 -0.017225783 0.003471003 -0.014636888 4 6 -0.003092949 -0.002721080 0.006405349 5 6 0.005219739 0.003545296 0.002147991 6 6 0.003332324 -0.002640588 -0.000753982 7 1 0.007769481 -0.002065971 0.006164715 8 1 -0.006074062 0.004207134 0.007915890 9 1 -0.000376242 0.000164689 -0.005524721 10 1 0.001200971 0.002241964 -0.003568354 11 1 0.000215923 0.001606620 -0.002241812 12 1 0.000267806 0.000182260 -0.000561954 13 1 0.000157440 0.000218025 -0.000380715 14 1 0.003814356 0.000949765 0.001324185 15 6 -0.000126519 -0.000399509 0.000363439 16 6 -0.000868194 0.003545370 -0.007645486 17 6 -0.004459615 -0.005447747 -0.001347822 18 6 -0.000572495 -0.001181954 0.001127420 19 8 -0.000820197 0.000604967 0.000826104 20 1 -0.001261448 -0.000926783 0.001710285 21 1 0.002803893 0.001720814 -0.000523479 22 8 0.000624835 0.000161024 -0.000281507 23 8 0.000307217 0.000133970 -0.000159657 ------------------------------------------------------------------- Cartesian Forces: Max 0.017225783 RMS 0.004396496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010577289 RMS 0.001923433 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05345 -0.00618 0.00481 0.00972 0.01079 Eigenvalues --- 0.01368 0.01530 0.01646 0.01840 0.02119 Eigenvalues --- 0.02151 0.02687 0.02717 0.02945 0.03055 Eigenvalues --- 0.03315 0.03740 0.03896 0.04788 0.05008 Eigenvalues --- 0.05683 0.06408 0.07640 0.07820 0.07995 Eigenvalues --- 0.09217 0.09783 0.10580 0.11176 0.11334 Eigenvalues --- 0.11958 0.13195 0.13321 0.15153 0.17146 Eigenvalues --- 0.18279 0.19152 0.22478 0.24692 0.25642 Eigenvalues --- 0.29398 0.30119 0.30993 0.32293 0.33963 Eigenvalues --- 0.34820 0.35859 0.36214 0.36413 0.36910 Eigenvalues --- 0.37655 0.39620 0.41425 0.41817 0.46742 Eigenvalues --- 0.49604 0.53831 0.69955 0.77013 0.82717 Eigenvalues --- 1.18247 1.20137 1.54683 Eigenvectors required to have negative eigenvalues: R13 D75 D7 D77 D23 1 -0.42275 0.22390 0.20031 -0.19778 0.17807 D1 D83 D43 D68 D70 1 -0.17609 -0.17435 -0.17236 0.17102 0.16753 RFO step: Lambda0=5.885952513D-05 Lambda=-9.11296500D-03. 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)= 0.05580001 RMS(Int)= 0.00384311 Iteration 2 RMS(Cart)= 0.00383695 RMS(Int)= 0.00141961 Iteration 3 RMS(Cart)= 0.00002214 RMS(Int)= 0.00141943 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00141943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81476 -0.00271 0.00000 0.00017 0.00075 2.81551 R2 2.62909 -0.00181 0.00000 0.01417 0.01320 2.64229 R3 2.08746 -0.00140 0.00000 -0.00154 -0.00154 2.08592 R4 2.86972 -0.00054 0.00000 -0.00837 -0.00785 2.86187 R5 2.15245 -0.01058 0.00000 -0.03301 -0.03301 2.11944 R6 2.14773 -0.00494 0.00000 -0.01527 -0.01527 2.13246 R7 2.84014 -0.00246 0.00000 -0.04871 -0.04964 2.79051 R8 2.11841 0.00100 0.00000 0.00511 0.00511 2.12352 R9 2.11221 0.00211 0.00000 0.02237 0.02237 2.13458 R10 4.98135 0.00311 0.00000 -0.05623 -0.05709 4.92427 R11 2.63397 -0.00691 0.00000 -0.00914 -0.00856 2.62542 R12 2.07986 0.00046 0.00000 0.00776 0.00833 2.08819 R13 4.08453 0.00323 0.00000 0.01490 0.01472 4.09925 R14 2.63896 0.00220 0.00000 0.01590 0.01552 2.65447 R15 2.08025 -0.00019 0.00000 -0.00017 -0.00017 2.08007 R16 2.08025 -0.00023 0.00000 0.00075 0.00075 2.08100 R17 4.73341 -0.00032 0.00000 0.05896 0.05996 4.79337 R18 2.81366 -0.00003 0.00000 0.00411 0.00411 2.81777 R19 2.66186 -0.00041 0.00000 -0.00024 -0.00023 2.66164 R20 2.30674 -0.00019 0.00000 -0.00027 -0.00027 2.30647 R21 2.66495 -0.00106 0.00000 -0.00389 -0.00390 2.66105 R22 2.06721 -0.00075 0.00000 -0.00203 -0.00203 2.06518 R23 2.81765 0.00003 0.00000 -0.00479 -0.00479 2.81285 R24 2.05642 0.00498 0.00000 0.01879 0.01905 2.07547 R25 2.66205 -0.00076 0.00000 0.00277 0.00278 2.66483 R26 2.30613 -0.00010 0.00000 -0.00023 -0.00023 2.30590 A1 2.11758 -0.00017 0.00000 0.00164 0.00221 2.11978 A2 2.01963 -0.00063 0.00000 -0.00012 -0.00025 2.01938 A3 2.07604 0.00107 0.00000 0.00218 0.00206 2.07810 A4 2.00664 -0.00338 0.00000 -0.05612 -0.05615 1.95049 A5 1.91145 0.00212 0.00000 0.03034 0.02793 1.93938 A6 1.87037 0.00074 0.00000 -0.00218 0.00029 1.87066 A7 1.94179 -0.00214 0.00000 -0.01538 -0.01508 1.92671 A8 1.87041 0.00424 0.00000 0.05708 0.05701 1.92742 A9 1.85517 -0.00128 0.00000 -0.00953 -0.00958 1.84559 A10 1.96045 0.00336 0.00000 0.06889 0.06938 2.02983 A11 1.93049 -0.00262 0.00000 -0.08589 -0.09398 1.83651 A12 1.92284 -0.00147 0.00000 -0.01819 -0.01794 1.90490 A13 1.79127 0.00149 0.00000 -0.03940 -0.04097 1.75030 A14 1.83796 0.00363 0.00000 0.13662 0.13686 1.97483 A15 1.87506 -0.00005 0.00000 -0.03446 -0.03392 1.84115 A16 1.10899 -0.00036 0.00000 0.03255 0.03371 1.14270 A17 1.93502 -0.00262 0.00000 -0.06078 -0.06381 1.87122 A18 0.86123 0.00386 0.00000 0.13416 0.13524 0.99647 A19 2.55973 -0.00028 0.00000 0.05396 0.05531 2.61504 A20 2.11965 -0.00049 0.00000 -0.02948 -0.02970 2.08995 A21 2.00939 -0.00066 0.00000 -0.00562 -0.00566 2.00373 A22 1.63280 0.00228 0.00000 -0.00081 -0.00172 1.63108 A23 2.07954 0.00118 0.00000 0.03752 0.03772 2.11726 A24 1.68756 -0.00193 0.00000 0.00012 0.00150 1.68906 A25 1.75453 -0.00041 0.00000 -0.00786 -0.00834 1.74619 A26 2.06726 -0.00157 0.00000 -0.02216 -0.02164 2.04562 A27 2.10767 0.00028 0.00000 0.01117 0.01069 2.11836 A28 2.10036 0.00111 0.00000 0.00836 0.00833 2.10869 A29 2.06447 0.00124 0.00000 0.01913 0.01821 2.08268 A30 2.10657 -0.00039 0.00000 -0.00834 -0.00784 2.09872 A31 2.10302 -0.00090 0.00000 -0.01142 -0.01090 2.09213 A32 1.23661 0.00071 0.00000 -0.00751 -0.00764 1.22897 A33 1.90307 -0.00002 0.00000 0.00028 0.00028 1.90335 A34 2.35365 -0.00013 0.00000 -0.00177 -0.00177 2.35188 A35 2.02643 0.00015 0.00000 0.00149 0.00149 2.02792 A36 1.86741 0.00094 0.00000 -0.00362 -0.00365 1.86376 A37 2.09188 -0.00090 0.00000 -0.00014 -0.00013 2.09175 A38 2.18960 0.00068 0.00000 0.00100 0.00100 2.19060 A39 1.85498 0.00240 0.00000 0.01018 0.01020 1.86518 A40 1.78602 -0.00002 0.00000 -0.02317 -0.02308 1.76294 A41 1.53272 -0.00201 0.00000 0.00926 0.00956 1.54229 A42 1.86652 -0.00146 0.00000 0.00581 0.00586 1.87238 A43 2.21208 0.00090 0.00000 -0.03477 -0.03518 2.17689 A44 2.09388 0.00052 0.00000 0.03013 0.03060 2.12448 A45 1.90176 0.00153 0.00000 -0.00244 -0.00248 1.89928 A46 2.35453 -0.00126 0.00000 0.00348 0.00347 2.35800 A47 2.02688 -0.00027 0.00000 -0.00110 -0.00112 2.02577 A48 1.88583 -0.00097 0.00000 -0.00014 -0.00014 1.88569 A49 0.88650 -0.00092 0.00000 -0.00917 -0.00951 0.87698 A50 1.43097 0.00111 0.00000 0.01399 0.01293 1.44390 A51 1.44095 0.00067 0.00000 -0.02774 -0.02824 1.41271 D1 -0.46096 -0.00297 0.00000 0.01570 0.01588 -0.44508 D2 -2.66206 0.00079 0.00000 0.05482 0.05626 -2.60580 D3 1.61575 0.00083 0.00000 0.05186 0.05310 1.66885 D4 3.07800 -0.00393 0.00000 0.00518 0.00441 3.08241 D5 0.87689 -0.00018 0.00000 0.04430 0.04478 0.92168 D6 -1.12848 -0.00013 0.00000 0.04134 0.04162 -1.08686 D7 0.52152 0.00131 0.00000 0.01480 0.01340 0.53492 D8 -2.76408 0.00083 0.00000 0.00894 0.00837 -2.75571 D9 -3.02989 0.00192 0.00000 0.02514 0.02475 -3.00514 D10 -0.03230 0.00144 0.00000 0.01928 0.01971 -0.01259 D11 -0.05683 0.00298 0.00000 -0.04112 -0.04208 -0.09891 D12 -2.10487 -0.00199 0.00000 -0.19984 -0.19463 -2.29950 D13 2.03282 0.00412 0.00000 -0.05184 -0.05238 1.98043 D14 -1.21438 0.00262 0.00000 -0.06703 -0.06450 -1.27888 D15 2.12856 0.00134 0.00000 -0.05784 -0.05963 2.06894 D16 0.08053 -0.00363 0.00000 -0.21656 -0.21218 -0.13165 D17 -2.06498 0.00248 0.00000 -0.06856 -0.06993 -2.13491 D18 0.97102 0.00098 0.00000 -0.08375 -0.08205 0.88897 D19 -2.13352 0.00113 0.00000 -0.04423 -0.04605 -2.17957 D20 2.10163 -0.00384 0.00000 -0.20295 -0.19861 1.90303 D21 -0.04387 0.00227 0.00000 -0.05496 -0.05635 -0.10023 D22 2.99212 0.00078 0.00000 -0.07014 -0.06847 2.92365 D23 0.54654 -0.00027 0.00000 0.05046 0.05049 0.59703 D24 -3.00417 0.00009 0.00000 0.06607 0.06583 -2.93834 D25 -1.19994 0.00065 0.00000 0.05589 0.05471 -1.14524 D26 2.64893 0.00073 0.00000 0.07152 0.07736 2.72629 D27 -0.90178 0.00110 0.00000 0.08713 0.09271 -0.80908 D28 0.90244 0.00165 0.00000 0.07695 0.08158 0.98402 D29 -1.57070 -0.00049 0.00000 0.05373 0.05411 -1.51659 D30 1.16178 -0.00012 0.00000 0.06934 0.06946 1.23123 D31 2.96600 0.00043 0.00000 0.05916 0.05833 3.02433 D32 2.17707 -0.00025 0.00000 -0.01628 -0.01587 2.16120 D33 -1.37364 0.00012 0.00000 -0.00067 -0.00052 -1.37416 D34 0.43058 0.00067 0.00000 -0.01085 -0.01165 0.41894 D35 2.42759 0.00385 0.00000 0.09785 0.09680 2.52440 D36 0.91075 0.00378 0.00000 0.14418 0.14333 1.05407 D37 0.52758 0.00077 0.00000 0.00089 0.00116 0.52874 D38 -0.98926 0.00071 0.00000 0.04722 0.04768 -0.94158 D39 -1.99787 -0.00091 0.00000 0.01466 0.01171 -1.98616 D40 2.76847 -0.00098 0.00000 0.06099 0.05823 2.82670 D41 -0.89501 0.00124 0.00000 0.05540 0.05520 -0.83981 D42 -2.41186 0.00118 0.00000 0.10173 0.10172 -2.31014 D43 -0.53250 -0.00121 0.00000 -0.01485 -0.01249 -0.54499 D44 2.74335 0.00021 0.00000 0.00674 0.00743 2.75077 D45 3.03414 -0.00115 0.00000 -0.02048 -0.01767 3.01647 D46 0.02681 0.00026 0.00000 0.00111 0.00224 0.02905 D47 1.18366 0.00018 0.00000 -0.02187 -0.01964 1.16402 D48 -1.82367 0.00160 0.00000 -0.00028 0.00027 -1.82340 D49 1.36063 0.00116 0.00000 -0.02251 -0.02326 1.33737 D50 -2.18005 0.00111 0.00000 -0.02375 -0.02470 -2.20475 D51 -0.36759 -0.00106 0.00000 -0.01615 -0.01570 -0.38329 D52 1.09673 0.00162 0.00000 0.02852 0.02873 1.12546 D53 3.05152 0.00086 0.00000 0.02917 0.02933 3.08085 D54 -1.13335 0.00093 0.00000 0.06031 0.06082 -1.07253 D55 -1.03690 0.00199 0.00000 0.05864 0.05903 -0.97787 D56 0.91790 0.00123 0.00000 0.05929 0.05963 0.97752 D57 3.01622 0.00130 0.00000 0.09044 0.09112 3.10733 D58 3.12792 0.00142 0.00000 0.02127 0.02119 -3.13407 D59 -1.20047 0.00066 0.00000 0.02192 0.02179 -1.17868 D60 0.89785 0.00072 0.00000 0.05307 0.05328 0.95113 D61 -0.01815 0.00175 0.00000 -0.00031 -0.00035 -0.01850 D62 -3.01604 0.00219 0.00000 0.00528 0.00441 -3.01163 D63 2.98976 0.00028 0.00000 -0.02157 -0.01994 2.96982 D64 -0.00812 0.00072 0.00000 -0.01598 -0.01518 -0.02330 D65 -0.70957 0.00016 0.00000 0.00047 0.00075 -0.70882 D66 0.78628 0.00110 0.00000 0.04161 0.04159 0.82787 D67 0.00497 0.00035 0.00000 0.00235 0.00234 0.00731 D68 -2.63083 -0.00117 0.00000 0.00683 0.00682 -2.62401 D69 3.13773 0.00052 0.00000 0.00157 0.00156 3.13929 D70 0.50193 -0.00100 0.00000 0.00605 0.00605 0.50798 D71 -0.01515 0.00012 0.00000 -0.00482 -0.00482 -0.01998 D72 3.13341 0.00000 0.00000 -0.00419 -0.00419 3.12922 D73 1.90482 -0.00027 0.00000 -0.01839 -0.01825 1.88657 D74 0.00663 -0.00065 0.00000 0.00097 0.00099 0.00762 D75 -2.63819 -0.00060 0.00000 -0.01271 -0.01283 -2.65102 D76 -1.77877 0.00078 0.00000 -0.02373 -0.02361 -1.80238 D77 2.60623 0.00040 0.00000 -0.00437 -0.00437 2.60186 D78 -0.03860 0.00045 0.00000 -0.01805 -0.01819 -0.05678 D79 -1.96235 -0.00138 0.00000 -0.00767 -0.00770 -1.97005 D80 1.18496 -0.00131 0.00000 0.00582 0.00579 1.19075 D81 -0.01618 0.00074 0.00000 -0.00396 -0.00398 -0.02016 D82 3.13113 0.00081 0.00000 0.00954 0.00951 3.14064 D83 2.66886 0.00087 0.00000 -0.01285 -0.01275 2.65611 D84 -0.46701 0.00094 0.00000 0.00065 0.00074 -0.46628 D85 0.54750 -0.00135 0.00000 -0.02194 -0.02286 0.52464 D86 -0.34765 -0.00031 0.00000 -0.01401 -0.01378 -0.36143 D87 -1.35082 -0.00302 0.00000 -0.03459 -0.03525 -1.38608 D88 -2.24597 -0.00198 0.00000 -0.02665 -0.02618 -2.27215 D89 2.34498 -0.00250 0.00000 -0.04055 -0.04106 2.30392 D90 1.44983 -0.00146 0.00000 -0.03261 -0.03199 1.41784 D91 0.01929 -0.00051 0.00000 0.00539 0.00539 0.02468 D92 -3.12681 -0.00057 0.00000 -0.00524 -0.00519 -3.13200 Item Value Threshold Converged? Maximum Force 0.010577 0.000450 NO RMS Force 0.001923 0.000300 NO Maximum Displacement 0.258868 0.001800 NO RMS Displacement 0.055855 0.001200 NO Predicted change in Energy=-5.671463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498388 -1.024107 2.140922 2 6 0 0.807063 -0.493759 2.625011 3 6 0 0.745318 0.996711 2.886161 4 6 0 -0.509180 1.676271 2.505382 5 6 0 -1.720276 1.006445 2.626885 6 6 0 -1.704235 -0.386834 2.448954 7 1 0 1.651230 1.423406 2.376259 8 1 0 1.632050 -0.730150 1.902925 9 1 0 1.061633 -1.049680 3.573456 10 1 0 -0.510730 -2.095155 1.874230 11 1 0 -0.459953 2.780149 2.515414 12 1 0 -2.671859 1.553448 2.709816 13 1 0 -2.652186 -0.946110 2.413164 14 1 0 0.865763 1.184038 3.993558 15 6 0 -1.560491 -0.393535 -0.476326 16 6 0 -0.270543 -0.092025 0.208149 17 6 0 -0.222025 1.303798 0.387753 18 6 0 -1.481142 1.865755 -0.173006 19 8 0 -2.253391 0.811581 -0.703020 20 1 0 0.593625 -0.742247 0.050871 21 1 0 0.701366 1.896058 0.440862 22 8 0 -1.954983 2.984935 -0.281942 23 8 0 -2.108003 -1.411626 -0.868013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489904 0.000000 3 C 2.487145 1.514435 0.000000 4 C 2.724884 2.540834 1.476672 0.000000 5 C 2.419155 2.939057 2.479208 1.389310 0.000000 6 C 1.398237 2.519732 2.847043 2.384899 1.404686 7 H 3.265970 2.109507 1.123719 2.178987 3.406423 8 H 2.163752 1.121559 2.176027 3.276993 3.844213 9 H 2.118130 1.128451 2.181775 3.322506 3.586455 10 H 1.103821 2.205612 3.487305 3.823874 3.413124 11 H 3.822838 3.512238 2.184212 1.105021 2.178730 12 H 3.419270 4.037468 3.466721 2.175789 1.100727 13 H 2.172337 3.495126 3.942248 3.387900 2.174076 14 H 3.188898 2.165957 1.129569 2.085049 2.930346 15 C 2.894075 3.903031 4.307651 3.778880 3.408137 16 C 2.157847 2.676537 3.064159 2.908797 3.026326 17 C 2.927305 3.048861 2.696682 2.169227 2.710514 18 C 3.830322 4.316491 3.882121 2.855587 2.938535 19 O 3.812846 4.705963 4.680679 3.752840 3.377936 20 H 2.374921 2.594899 3.329542 3.618015 3.879163 21 H 3.585663 3.239276 2.605810 2.403325 3.381487 22 O 4.905544 5.308540 4.613192 3.401783 3.525732 23 O 3.434344 4.641262 5.294842 4.844702 4.267519 6 7 8 9 10 6 C 0.000000 7 H 3.813318 0.000000 8 H 3.398060 2.205044 0.000000 9 H 3.058414 2.810171 1.793921 0.000000 10 H 2.161741 4.160094 2.540782 2.540220 0.000000 11 H 3.403297 2.513406 4.132048 4.254676 4.917549 12 H 2.183813 4.337888 4.938576 4.632614 4.322151 13 H 1.101219 4.912775 4.319915 3.892230 2.489295 14 H 3.385015 1.813811 2.936334 2.281303 4.139975 15 C 2.928817 4.664083 3.995806 4.868963 3.085875 16 C 2.676489 3.269625 2.626658 3.743940 2.616495 17 C 3.050201 2.734510 3.141700 4.163572 3.721000 18 C 3.463899 4.062780 4.554139 5.385299 4.563078 19 O 3.416535 5.010225 4.925905 5.722056 4.257723 20 H 3.340251 3.349031 2.123340 3.566812 2.524797 21 H 3.876976 2.207126 3.146549 4.315126 4.410613 22 O 4.346204 4.744384 5.607344 6.343673 5.704583 23 O 3.495068 5.717914 4.704307 5.468477 3.246289 11 12 13 14 15 11 H 0.000000 12 H 2.536753 0.000000 13 H 4.324506 2.517177 0.000000 14 H 2.547549 3.781432 4.405808 0.000000 15 C 4.498218 3.895816 3.137880 5.324970 0.000000 16 C 3.689001 3.838260 3.356155 4.153174 1.491100 17 C 2.600608 3.384670 3.882017 3.768216 2.327888 18 C 3.017705 3.134646 3.995773 4.830420 2.280941 19 O 4.177320 3.517518 3.599878 5.650283 1.408477 20 H 4.426203 4.796206 4.019612 4.396522 2.244940 21 H 2.536542 4.079728 4.818112 3.627072 3.346560 22 O 3.178404 3.393182 4.816930 5.429525 3.406974 23 O 5.633349 4.680861 3.358417 6.262238 1.220531 16 17 18 19 20 16 C 0.000000 17 C 1.408166 0.000000 18 C 2.333180 1.488497 0.000000 19 O 2.361868 2.357650 1.410165 0.000000 20 H 1.092846 2.228244 3.340128 3.329901 0.000000 21 H 2.225137 1.098291 2.267398 3.348902 2.669148 22 O 3.541922 2.505566 1.220228 2.233791 4.527478 23 O 2.505141 3.536579 3.408404 2.234057 2.931077 21 22 23 21 H 0.000000 22 O 2.960454 0.000000 23 O 4.532822 4.438090 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 -1.379059 1.348478 0.273170 2 6 0 -2.394108 0.706820 -0.608739 3 6 0 -2.363863 -0.802911 -0.493365 4 6 0 -1.286326 -1.374025 0.339282 5 6 0 -0.848703 -0.688450 1.465629 6 6 0 -0.910532 0.714367 1.427923 7 1 0 -2.350844 -1.179552 -1.552005 8 1 0 -2.257089 1.019952 -1.676947 9 1 0 -3.403649 1.105377 -0.299901 10 1 0 -1.304738 2.447157 0.197003 11 1 0 -1.160166 -2.468003 0.247825 12 1 0 -0.338339 -1.208463 2.290684 13 1 0 -0.463381 1.305147 2.242612 14 1 0 -3.328062 -1.157932 -0.024101 15 6 0 1.464549 1.153865 -0.228519 16 6 0 0.256449 0.708871 -0.980752 17 6 0 0.283300 -0.698943 -0.997164 18 6 0 1.497012 -1.126751 -0.249161 19 8 0 2.194044 0.020948 0.181533 20 1 0 -0.160645 1.345029 -1.765385 21 1 0 -0.160657 -1.324058 -1.783533 22 8 0 2.000139 -2.199954 0.040762 23 8 0 1.932725 2.237433 0.081945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571462 0.8486320 0.6456724 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9167926420 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005067 -0.001160 0.000216 Ang= 0.60 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) = -0.487923422994E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 -0.008954962 0.001757149 0.000442092 2 6 -0.009728760 -0.006480343 0.004674574 3 6 0.018454373 -0.001899205 0.009462836 4 6 -0.003435277 0.005651630 -0.004100838 5 6 0.001559699 -0.007714429 -0.001332356 6 6 0.004406142 0.001017403 0.000963137 7 1 -0.002675279 0.008195394 0.001027456 8 1 -0.000313392 -0.000713015 -0.000723775 9 1 0.000102222 0.002249862 -0.000135487 10 1 -0.000041201 0.001297095 -0.002161999 11 1 -0.002538425 -0.001356397 -0.002088928 12 1 0.000733091 -0.000865088 0.000072257 13 1 0.000483719 0.000133866 -0.000434313 14 1 0.002322041 -0.000401730 -0.000400709 15 6 -0.000561197 -0.000458251 0.001186858 16 6 -0.000583235 0.000567041 -0.006678150 17 6 0.003311089 0.000633510 0.000120213 18 6 0.001484652 -0.001126196 -0.000688492 19 8 -0.000361719 -0.000003455 0.001533015 20 1 0.000203043 -0.001089462 -0.000311832 21 1 -0.004457742 0.000118473 -0.000469317 22 8 0.000256845 0.000224361 0.000264128 23 8 0.000334273 0.000261787 -0.000220371 ------------------------------------------------------------------- Cartesian Forces: Max 0.018454373 RMS 0.003837716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008322109 RMS 0.001870465 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05332 -0.00545 0.00499 0.01005 0.01161 Eigenvalues --- 0.01366 0.01613 0.01725 0.02024 0.02115 Eigenvalues --- 0.02427 0.02709 0.02746 0.03034 0.03278 Eigenvalues --- 0.03317 0.03740 0.04294 0.04795 0.05041 Eigenvalues --- 0.05630 0.06705 0.07605 0.07854 0.08469 Eigenvalues --- 0.09219 0.09747 0.10623 0.11186 0.11329 Eigenvalues --- 0.12155 0.13295 0.13351 0.15425 0.17154 Eigenvalues --- 0.18290 0.19108 0.22440 0.24654 0.25710 Eigenvalues --- 0.29439 0.30196 0.31018 0.32280 0.33955 Eigenvalues --- 0.34852 0.35853 0.36205 0.36445 0.36915 Eigenvalues --- 0.37736 0.39638 0.41473 0.41829 0.46728 Eigenvalues --- 0.49677 0.53936 0.70043 0.77010 0.82704 Eigenvalues --- 1.18257 1.20140 1.54950 Eigenvectors required to have negative eigenvalues: R13 D75 D7 D77 D83 1 -0.42300 0.21939 0.20126 -0.19644 -0.17955 D23 D1 D43 D68 D89 1 0.17922 -0.17432 -0.17012 0.16917 0.16827 RFO step: Lambda0=1.316450214D-05 Lambda=-7.60607357D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.04471465 RMS(Int)= 0.00452658 Iteration 2 RMS(Cart)= 0.00400617 RMS(Int)= 0.00141932 Iteration 3 RMS(Cart)= 0.00004442 RMS(Int)= 0.00141847 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00141847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81551 0.00315 0.00000 0.00843 0.00825 2.82377 R2 2.64229 -0.00832 0.00000 -0.01197 -0.01232 2.62997 R3 2.08592 -0.00074 0.00000 -0.00169 -0.00169 2.08423 R4 2.86187 0.00555 0.00000 0.00816 0.00828 2.87015 R5 2.11944 0.00039 0.00000 -0.01249 -0.01249 2.10694 R6 2.13246 -0.00120 0.00000 -0.01810 -0.01810 2.11436 R7 2.79051 0.00569 0.00000 0.06005 0.05888 2.84939 R8 2.12352 0.00049 0.00000 0.01131 0.01131 2.13483 R9 2.13458 -0.00021 0.00000 0.02048 0.02048 2.15505 R10 4.92427 0.00456 0.00000 -0.03690 -0.03839 4.88587 R11 2.62542 0.00136 0.00000 0.00752 0.00777 2.63319 R12 2.08819 -0.00067 0.00000 -0.00843 -0.00893 2.07926 R13 4.09925 0.00218 0.00000 -0.01128 -0.01056 4.08869 R14 2.65447 -0.00575 0.00000 -0.02981 -0.02991 2.62456 R15 2.08007 -0.00106 0.00000 0.00013 0.00013 2.08020 R16 2.08100 -0.00047 0.00000 0.00000 0.00000 2.08100 R17 4.79337 -0.00143 0.00000 -0.05603 -0.05488 4.73849 R18 2.81777 -0.00054 0.00000 0.00142 0.00143 2.81920 R19 2.66164 -0.00045 0.00000 0.00026 0.00026 2.66190 R20 2.30647 -0.00030 0.00000 -0.00045 -0.00045 2.30602 R21 2.66105 0.00175 0.00000 0.00508 0.00508 2.66613 R22 2.06518 0.00085 0.00000 0.00132 0.00132 2.06650 R23 2.81285 -0.00145 0.00000 -0.00282 -0.00282 2.81003 R24 2.07547 -0.00252 0.00000 -0.01836 -0.01646 2.05901 R25 2.66483 -0.00031 0.00000 0.00148 0.00148 2.66630 R26 2.30590 0.00008 0.00000 0.00022 0.00022 2.30612 A1 2.11978 0.00070 0.00000 0.00430 0.00450 2.12428 A2 2.01938 0.00010 0.00000 -0.00276 -0.00301 2.01638 A3 2.07810 -0.00057 0.00000 0.00395 0.00402 2.08211 A4 1.95049 0.00222 0.00000 0.00795 0.00763 1.95812 A5 1.93938 -0.00182 0.00000 -0.05890 -0.05953 1.87985 A6 1.87066 0.00078 0.00000 0.03983 0.04013 1.91078 A7 1.92671 -0.00021 0.00000 -0.01232 -0.01275 1.91396 A8 1.92742 -0.00173 0.00000 -0.00170 -0.00272 1.92470 A9 1.84559 0.00067 0.00000 0.02772 0.02844 1.87403 A10 2.02983 -0.00619 0.00000 -0.02421 -0.02447 2.00537 A11 1.83651 0.00759 0.00000 0.19383 0.19761 2.03411 A12 1.90490 0.00044 0.00000 -0.05593 -0.05826 1.84664 A13 1.75030 -0.00020 0.00000 -0.01839 -0.01873 1.73157 A14 1.97483 -0.00303 0.00000 -0.10187 -0.10717 1.86766 A15 1.84115 0.00251 0.00000 0.01209 0.01445 1.85560 A16 1.14270 -0.00206 0.00000 -0.01562 -0.01442 1.12828 A17 1.87122 -0.00117 0.00000 -0.03104 -0.03195 1.83927 A18 0.99647 -0.00012 0.00000 0.02577 0.03700 1.03347 A19 2.61504 0.00039 0.00000 0.08730 0.08647 2.70151 A20 2.08995 -0.00057 0.00000 -0.02403 -0.02397 2.06597 A21 2.00373 0.00012 0.00000 0.03022 0.03046 2.03419 A22 1.63108 0.00120 0.00000 0.01016 0.00887 1.63995 A23 2.11726 0.00023 0.00000 -0.00912 -0.00924 2.10802 A24 1.68906 0.00018 0.00000 0.01633 0.01818 1.70723 A25 1.74619 -0.00080 0.00000 -0.01975 -0.02047 1.72572 A26 2.04562 0.00359 0.00000 0.02269 0.02267 2.06829 A27 2.11836 -0.00138 0.00000 -0.01162 -0.01154 2.10682 A28 2.10869 -0.00221 0.00000 -0.01106 -0.01112 2.09757 A29 2.08268 0.00005 0.00000 -0.00868 -0.00935 2.07333 A30 2.09872 -0.00025 0.00000 0.00218 0.00246 2.10118 A31 2.09213 0.00009 0.00000 0.00599 0.00630 2.09843 A32 1.22897 0.00020 0.00000 -0.00594 -0.00557 1.22340 A33 1.90335 -0.00031 0.00000 0.00057 0.00056 1.90391 A34 2.35188 0.00010 0.00000 -0.00247 -0.00248 2.34940 A35 2.02792 0.00020 0.00000 0.00181 0.00180 2.02972 A36 1.86376 0.00037 0.00000 -0.00123 -0.00123 1.86252 A37 2.09175 -0.00037 0.00000 0.00433 0.00432 2.09606 A38 2.19060 0.00053 0.00000 -0.00113 -0.00112 2.18948 A39 1.86518 0.00277 0.00000 0.01447 0.01459 1.87977 A40 1.76294 -0.00090 0.00000 -0.01717 -0.01723 1.74572 A41 1.54229 -0.00096 0.00000 -0.02444 -0.02431 1.51797 A42 1.87238 -0.00099 0.00000 -0.00020 -0.00021 1.87216 A43 2.17689 -0.00002 0.00000 0.00494 0.00508 2.18197 A44 2.12448 0.00064 0.00000 0.00958 0.00894 2.13342 A45 1.89928 0.00090 0.00000 0.00152 0.00151 1.90079 A46 2.35800 -0.00091 0.00000 -0.00249 -0.00248 2.35552 A47 2.02577 0.00002 0.00000 0.00094 0.00095 2.02671 A48 1.88569 0.00006 0.00000 -0.00042 -0.00043 1.88526 A49 0.87698 0.00073 0.00000 0.02829 0.02842 0.90540 A50 1.44390 0.00224 0.00000 0.04428 0.04406 1.48796 A51 1.41271 0.00110 0.00000 0.00346 0.00225 1.41497 D1 -0.44508 -0.00033 0.00000 0.00302 0.00392 -0.44115 D2 -2.60580 -0.00033 0.00000 0.05676 0.05670 -2.54911 D3 1.66885 -0.00062 0.00000 0.03171 0.03278 1.70163 D4 3.08241 -0.00085 0.00000 -0.01314 -0.01263 3.06978 D5 0.92168 -0.00085 0.00000 0.04059 0.04015 0.96182 D6 -1.08686 -0.00114 0.00000 0.01555 0.01623 -1.07062 D7 0.53492 0.00061 0.00000 0.02059 0.02085 0.55577 D8 -2.75571 -0.00021 0.00000 0.01721 0.01691 -2.73880 D9 -3.00514 0.00130 0.00000 0.03586 0.03652 -2.96863 D10 -0.01259 0.00048 0.00000 0.03248 0.03258 0.01999 D11 -0.09891 -0.00008 0.00000 -0.03397 -0.03498 -0.13389 D12 -2.29950 0.00207 0.00000 -0.04009 -0.03921 -2.33871 D13 1.98043 -0.00064 0.00000 -0.07699 -0.07305 1.90739 D14 -1.27888 0.00226 0.00000 -0.00827 -0.01103 -1.28991 D15 2.06894 -0.00100 0.00000 -0.11362 -0.11468 1.95425 D16 -0.13165 0.00115 0.00000 -0.11973 -0.11891 -0.25056 D17 -2.13491 -0.00156 0.00000 -0.15663 -0.15275 -2.28766 D18 0.88897 0.00134 0.00000 -0.08792 -0.09073 0.79823 D19 -2.17957 -0.00135 0.00000 -0.08810 -0.08922 -2.26879 D20 1.90303 0.00081 0.00000 -0.09422 -0.09345 1.80958 D21 -0.10023 -0.00190 0.00000 -0.13112 -0.12729 -0.22751 D22 2.92365 0.00099 0.00000 -0.06240 -0.06527 2.85838 D23 0.59703 -0.00140 0.00000 0.03520 0.03536 0.63239 D24 -2.93834 -0.00194 0.00000 0.02609 0.02652 -2.91182 D25 -1.14524 -0.00223 0.00000 0.01406 0.01326 -1.13198 D26 2.72629 0.00146 0.00000 0.19647 0.19404 2.92033 D27 -0.80908 0.00093 0.00000 0.18736 0.18521 -0.62387 D28 0.98402 0.00064 0.00000 0.17533 0.17195 1.15597 D29 -1.51659 0.00001 0.00000 0.11269 0.11280 -1.40378 D30 1.23123 -0.00052 0.00000 0.10358 0.10396 1.33520 D31 3.02433 -0.00081 0.00000 0.09155 0.09070 3.11504 D32 2.16120 0.00018 0.00000 0.01638 0.01733 2.17853 D33 -1.37416 -0.00036 0.00000 0.00727 0.00849 -1.36567 D34 0.41894 -0.00065 0.00000 -0.00476 -0.00477 0.41417 D35 2.52440 -0.00706 0.00000 -0.03708 -0.03700 2.48739 D36 1.05407 -0.00662 0.00000 -0.00389 -0.00428 1.04980 D37 0.52874 -0.00036 0.00000 -0.01828 -0.01836 0.51038 D38 -0.94158 0.00009 0.00000 0.01492 0.01436 -0.92722 D39 -1.98616 0.00210 0.00000 0.20683 0.20610 -1.78006 D40 2.82670 0.00255 0.00000 0.24003 0.23883 3.06553 D41 -0.83981 -0.00163 0.00000 0.05604 0.05953 -0.78028 D42 -2.31014 -0.00119 0.00000 0.08924 0.09226 -2.21788 D43 -0.54499 -0.00098 0.00000 -0.02193 -0.02171 -0.56670 D44 2.75077 -0.00082 0.00000 -0.02115 -0.02085 2.72992 D45 3.01647 -0.00037 0.00000 -0.02085 -0.02135 2.99512 D46 0.02905 -0.00021 0.00000 -0.02007 -0.02050 0.00856 D47 1.16402 0.00041 0.00000 -0.00515 -0.00590 1.15812 D48 -1.82340 0.00057 0.00000 -0.00438 -0.00505 -1.82845 D49 1.33737 0.00120 0.00000 -0.00954 -0.01127 1.32611 D50 -2.20475 0.00046 0.00000 -0.02229 -0.02366 -2.22841 D51 -0.38329 0.00021 0.00000 -0.01877 -0.01826 -0.40156 D52 1.12546 0.00056 0.00000 0.02824 0.02838 1.15384 D53 3.08085 0.00003 0.00000 0.02587 0.02583 3.10668 D54 -1.07253 0.00041 0.00000 0.02898 0.02906 -1.04347 D55 -0.97787 0.00091 0.00000 0.04862 0.04847 -0.92939 D56 0.97752 0.00038 0.00000 0.04625 0.04592 1.02345 D57 3.10733 0.00076 0.00000 0.04936 0.04915 -3.12670 D58 -3.13407 0.00083 0.00000 0.05856 0.05837 -3.07570 D59 -1.17868 0.00030 0.00000 0.05618 0.05582 -1.12286 D60 0.95113 0.00068 0.00000 0.05929 0.05905 1.01018 D61 -0.01850 -0.00030 0.00000 -0.00546 -0.00608 -0.02458 D62 -3.01163 0.00055 0.00000 -0.00177 -0.00182 -3.01345 D63 2.96982 -0.00039 0.00000 -0.00630 -0.00699 2.96283 D64 -0.02330 0.00046 0.00000 -0.00262 -0.00273 -0.02603 D65 -0.70882 -0.00063 0.00000 0.00922 0.00989 -0.69893 D66 0.82787 0.00129 0.00000 0.06054 0.06082 0.88869 D67 0.00731 0.00066 0.00000 -0.00233 -0.00231 0.00500 D68 -2.62401 -0.00043 0.00000 -0.00507 -0.00505 -2.62905 D69 3.13929 0.00041 0.00000 -0.01349 -0.01348 3.12581 D70 0.50798 -0.00067 0.00000 -0.01623 -0.01622 0.49175 D71 -0.01998 0.00025 0.00000 0.00714 0.00712 -0.01286 D72 3.12922 0.00044 0.00000 0.01600 0.01602 -3.13795 D73 1.88657 -0.00150 0.00000 -0.01646 -0.01655 1.87003 D74 0.00762 -0.00125 0.00000 -0.00314 -0.00316 0.00446 D75 -2.65102 -0.00065 0.00000 -0.03492 -0.03473 -2.68575 D76 -1.80238 -0.00068 0.00000 -0.01147 -0.01157 -1.81395 D77 2.60186 -0.00042 0.00000 0.00185 0.00181 2.60367 D78 -0.05678 0.00018 0.00000 -0.02993 -0.02976 -0.08654 D79 -1.97005 -0.00090 0.00000 -0.00114 -0.00122 -1.97127 D80 1.19075 -0.00150 0.00000 0.00052 0.00041 1.19116 D81 -0.02016 0.00144 0.00000 0.00762 0.00764 -0.01252 D82 3.14064 0.00084 0.00000 0.00927 0.00927 -3.13327 D83 2.65611 0.00066 0.00000 0.03679 0.03693 2.69304 D84 -0.46628 0.00006 0.00000 0.03844 0.03856 -0.42771 D85 0.52464 0.00031 0.00000 0.00404 0.00415 0.52879 D86 -0.36143 -0.00016 0.00000 -0.02000 -0.01940 -0.38083 D87 -1.38608 -0.00241 0.00000 0.00282 0.00271 -1.38336 D88 -2.27215 -0.00288 0.00000 -0.02122 -0.02083 -2.29298 D89 2.30392 -0.00129 0.00000 -0.03054 -0.03077 2.27315 D90 1.41784 -0.00176 0.00000 -0.05458 -0.05432 1.36353 D91 0.02468 -0.00100 0.00000 -0.00905 -0.00906 0.01563 D92 -3.13200 -0.00055 0.00000 -0.01040 -0.01039 3.14080 Item Value Threshold Converged? Maximum Force 0.008322 0.000450 NO RMS Force 0.001870 0.000300 NO Maximum Displacement 0.351399 0.001800 NO RMS Displacement 0.046254 0.001200 NO Predicted change in Energy=-5.348083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503584 -1.028421 2.167870 2 6 0 0.813952 -0.497909 2.632094 3 6 0 0.769092 0.996810 2.897830 4 6 0 -0.508690 1.678217 2.477697 5 6 0 -1.708856 0.986857 2.630184 6 6 0 -1.700847 -0.394544 2.486692 7 1 0 1.622408 1.609359 2.482062 8 1 0 1.565876 -0.715371 1.838100 9 1 0 1.133159 -1.046183 3.553710 10 1 0 -0.515205 -2.095886 1.890693 11 1 0 -0.492390 2.777955 2.446659 12 1 0 -2.663196 1.528993 2.714277 13 1 0 -2.647647 -0.956878 2.480933 14 1 0 0.836879 1.113120 4.030262 15 6 0 -1.580794 -0.385955 -0.498095 16 6 0 -0.282105 -0.115868 0.184614 17 6 0 -0.205222 1.280274 0.372730 18 6 0 -1.451415 1.869999 -0.184411 19 8 0 -2.251016 0.834321 -0.712408 20 1 0 0.570189 -0.782221 0.025207 21 1 0 0.719823 1.849728 0.457568 22 8 0 -1.896707 3.001023 -0.292782 23 8 0 -2.143042 -1.390054 -0.904024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494272 0.000000 3 C 2.500821 1.518819 0.000000 4 C 2.724318 2.551224 1.507831 0.000000 5 C 2.393274 2.927301 2.492381 1.393423 0.000000 6 C 1.391720 2.521118 2.864524 2.391162 1.388857 7 H 3.402417 2.262009 1.129702 2.132214 3.392162 8 H 2.118824 1.114947 2.165515 3.231435 3.774765 9 H 2.144714 1.118872 2.176360 3.357950 3.614306 10 H 1.102925 2.206777 3.496928 3.819485 3.387470 11 H 3.816588 3.531600 2.228760 1.100296 2.172901 12 H 3.391585 4.025624 3.478149 2.172587 1.100795 13 H 2.167978 3.495164 3.957879 3.393946 2.163726 14 H 3.138717 2.133263 1.140406 2.130809 2.908080 15 C 2.946271 3.942769 4.355033 3.776977 3.418646 16 C 2.194335 2.708773 3.115222 2.920328 3.038492 17 C 2.939663 3.050471 2.721355 2.163640 2.728205 18 C 3.851292 4.321063 3.897862 2.830607 2.961108 19 O 3.849587 4.728061 4.709700 3.731572 3.389708 20 H 2.409276 2.633651 3.384742 3.637643 3.887106 21 H 3.564491 3.201378 2.585494 2.370566 3.370947 22 O 4.922603 5.305195 4.615556 3.369267 3.554698 23 O 3.500733 4.695090 5.350863 4.849890 4.281220 6 7 8 9 10 6 C 0.000000 7 H 3.880678 0.000000 8 H 3.345905 2.412934 0.000000 9 H 3.097540 2.905115 1.799999 0.000000 10 H 2.157667 4.318326 2.497896 2.566049 0.000000 11 H 3.395102 2.416452 4.100016 4.300233 4.905501 12 H 2.162847 4.292643 4.867228 4.663529 4.293240 13 H 1.101219 4.981860 4.269114 3.931071 2.488580 14 H 3.331022 1.805611 2.946250 2.231025 4.087004 15 C 2.987212 4.808650 3.932920 4.921237 3.125004 16 C 2.718464 3.447005 2.551167 3.770844 2.624025 17 C 3.083949 2.810304 3.044125 4.162007 3.714667 18 C 3.510721 4.077549 4.458559 5.399787 4.572832 19 O 3.470883 5.080230 4.845132 5.760964 4.286640 20 H 3.371470 3.586496 2.069407 3.582869 2.526625 21 H 3.874757 2.229577 3.033382 4.259489 4.375729 22 O 4.392461 4.692617 5.508333 6.352596 5.714420 23 O 3.561394 5.885632 4.661600 5.542846 3.310362 11 12 13 14 15 11 H 0.000000 12 H 2.518715 0.000000 13 H 4.312224 2.496847 0.000000 14 H 2.654511 3.762352 4.339036 0.000000 15 C 4.457187 3.893321 3.215390 5.347746 0.000000 16 C 3.679032 3.843743 3.402376 4.189456 1.491855 17 C 2.574236 3.403871 3.926169 3.806764 2.329560 18 C 2.943916 3.160236 4.065251 4.855165 2.281330 19 O 4.104897 3.520601 3.682816 5.666193 1.408616 20 H 4.434789 4.798707 4.051613 4.438909 2.248912 21 H 2.507499 4.079268 4.828135 3.649717 3.347298 22 O 3.086486 3.434644 4.891051 5.452098 3.407869 23 O 5.596787 4.677980 3.449666 6.284345 1.220293 16 17 18 19 20 16 C 0.000000 17 C 1.410855 0.000000 18 C 2.333910 1.487004 0.000000 19 O 2.363074 2.358319 1.410947 0.000000 20 H 1.093546 2.230677 3.341422 3.334139 0.000000 21 H 2.223045 1.089580 2.264249 3.350489 2.671419 22 O 3.542578 2.502999 1.220346 2.235223 4.527652 23 O 2.504350 3.537781 3.409419 2.235222 2.931647 21 22 23 21 H 0.000000 22 O 2.955458 0.000000 23 O 4.532782 4.440254 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 -1.398463 1.360132 0.258832 2 6 0 -2.397633 0.706555 -0.639693 3 6 0 -2.386370 -0.806309 -0.505812 4 6 0 -1.273016 -1.359863 0.347169 5 6 0 -0.877585 -0.636792 1.470749 6 6 0 -0.956754 0.749168 1.428661 7 1 0 -2.391163 -1.398358 -1.467936 8 1 0 -2.148689 0.992230 -1.688275 9 1 0 -3.418102 1.107914 -0.417367 10 1 0 -1.310172 2.454607 0.155045 11 1 0 -1.099235 -2.444613 0.285778 12 1 0 -0.376870 -1.137165 2.313756 13 1 0 -0.540903 1.353472 2.249981 14 1 0 -3.359986 -1.078681 0.021836 15 6 0 1.499309 1.140369 -0.226076 16 6 0 0.288705 0.715720 -0.987485 17 6 0 0.288329 -0.695115 -0.995087 18 6 0 1.487838 -1.140902 -0.237703 19 8 0 2.200621 -0.004582 0.199891 20 1 0 -0.113226 1.354315 -1.778996 21 1 0 -0.181922 -1.316130 -1.756919 22 8 0 1.970547 -2.223132 0.053869 23 8 0 1.990597 2.217042 0.071460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2535740 0.8379090 0.6399908 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 466.9625899343 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.006040 0.003655 0.004164 Ang= 0.94 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) = -0.479222106022E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 -0.001843521 -0.002181379 0.002983351 2 6 -0.006715116 0.008528891 -0.011814777 3 6 -0.007894399 0.016339020 0.014654340 4 6 0.005761940 -0.012224183 0.005551777 5 6 0.001349380 0.013471755 0.000665123 6 6 0.003099829 -0.011352541 -0.001441247 7 1 -0.000471188 -0.012547202 -0.000904669 8 1 0.007826653 -0.001778798 -0.000990486 9 1 -0.000579446 -0.000676670 0.002402081 10 1 0.000328320 0.000592589 -0.001537514 11 1 0.000139646 -0.000108278 -0.000674152 12 1 -0.000131225 0.000472582 -0.000021768 13 1 -0.000078710 -0.000129089 -0.000752577 14 1 -0.000155726 0.002714292 -0.006290890 15 6 0.001541309 -0.000266526 0.001848283 16 6 -0.000963512 0.005257496 -0.004636878 17 6 -0.001220654 -0.007654782 0.001254305 18 6 0.000006767 -0.001155606 -0.001486998 19 8 0.000388934 0.000577178 0.001837333 20 1 -0.001239461 -0.001079462 0.000667206 21 1 0.000983704 0.003021876 -0.001693724 22 8 0.000067343 -0.000040624 0.000321019 23 8 -0.000200867 0.000219460 0.000060861 ------------------------------------------------------------------- Cartesian Forces: Max 0.016339020 RMS 0.005077865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010632673 RMS 0.002027324 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05324 -0.00289 0.00486 0.01040 0.01184 Eigenvalues --- 0.01367 0.01624 0.01783 0.02115 0.02237 Eigenvalues --- 0.02694 0.02744 0.02885 0.03031 0.03312 Eigenvalues --- 0.03645 0.03893 0.04610 0.04831 0.05199 Eigenvalues --- 0.05785 0.06695 0.07571 0.07863 0.08480 Eigenvalues --- 0.09233 0.09794 0.10660 0.11195 0.11315 Eigenvalues --- 0.12116 0.13332 0.13361 0.15531 0.17153 Eigenvalues --- 0.18261 0.19124 0.22417 0.24682 0.25710 Eigenvalues --- 0.29459 0.30288 0.31037 0.32398 0.33957 Eigenvalues --- 0.34897 0.35877 0.36214 0.36474 0.36912 Eigenvalues --- 0.37684 0.39651 0.41656 0.42206 0.46929 Eigenvalues --- 0.49659 0.53947 0.69954 0.77016 0.82670 Eigenvalues --- 1.18267 1.20143 1.55309 Eigenvectors required to have negative eigenvalues: R13 D75 D7 D77 D83 1 -0.42146 0.22064 0.20072 -0.19545 -0.18321 D1 D23 D84 D89 D68 1 -0.17499 0.17392 -0.17049 0.17025 0.16883 RFO step: Lambda0=8.545382549D-05 Lambda=-5.72780200D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.06678850 RMS(Int)= 0.00423825 Iteration 2 RMS(Cart)= 0.00450789 RMS(Int)= 0.00139364 Iteration 3 RMS(Cart)= 0.00003944 RMS(Int)= 0.00139334 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00139334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82377 -0.00131 0.00000 -0.00269 -0.00224 2.82153 R2 2.62997 -0.00291 0.00000 -0.00138 0.00051 2.63048 R3 2.08423 -0.00019 0.00000 -0.00212 -0.00212 2.08211 R4 2.87015 -0.00188 0.00000 -0.00502 -0.00623 2.86392 R5 2.10694 0.00633 0.00000 0.04075 0.04075 2.14769 R6 2.11436 0.00214 0.00000 0.01235 0.01235 2.12671 R7 2.84939 -0.00914 0.00000 -0.02867 -0.02989 2.81949 R8 2.13483 -0.00683 0.00000 -0.03478 -0.03478 2.10005 R9 2.15505 -0.00598 0.00000 -0.03095 -0.03095 2.12411 R10 4.88587 -0.00015 0.00000 -0.01599 -0.01644 4.86943 R11 2.63319 -0.00307 0.00000 0.00168 0.00072 2.63391 R12 2.07926 0.00003 0.00000 0.00451 0.00433 2.08359 R13 4.08869 0.00020 0.00000 -0.00279 -0.00222 4.08646 R14 2.62456 0.01063 0.00000 0.02360 0.02454 2.64910 R15 2.08020 0.00034 0.00000 -0.00028 -0.00028 2.07992 R16 2.08100 0.00014 0.00000 -0.00078 -0.00078 2.08022 R17 4.73849 0.00077 0.00000 -0.03378 -0.03405 4.70444 R18 2.81920 -0.00207 0.00000 -0.00129 -0.00128 2.81792 R19 2.66190 -0.00070 0.00000 0.00223 0.00221 2.66411 R20 2.30602 -0.00011 0.00000 -0.00061 -0.00061 2.30541 R21 2.66613 -0.00308 0.00000 -0.00958 -0.00956 2.65657 R22 2.06650 -0.00041 0.00000 0.00139 0.00139 2.06790 R23 2.81003 -0.00045 0.00000 0.00215 0.00216 2.81219 R24 2.05901 0.00309 0.00000 0.01467 0.01575 2.07476 R25 2.66630 -0.00174 0.00000 -0.00497 -0.00498 2.66132 R26 2.30612 -0.00009 0.00000 0.00006 0.00006 2.30618 A1 2.12428 -0.00252 0.00000 -0.02220 -0.02330 2.10098 A2 2.01638 0.00147 0.00000 0.01232 0.01260 2.02898 A3 2.08211 0.00116 0.00000 0.02100 0.02138 2.10349 A4 1.95812 0.00332 0.00000 0.03272 0.02804 1.98616 A5 1.87985 0.00121 0.00000 0.02913 0.02945 1.90930 A6 1.91078 -0.00186 0.00000 -0.00454 -0.00318 1.90761 A7 1.91396 -0.00161 0.00000 0.02094 0.02066 1.93462 A8 1.92470 -0.00099 0.00000 -0.03522 -0.03411 1.89059 A9 1.87403 -0.00017 0.00000 -0.04493 -0.04534 1.82869 A10 2.00537 -0.00083 0.00000 -0.04574 -0.05176 1.95361 A11 2.03411 -0.00634 0.00000 -0.11169 -0.10667 1.92744 A12 1.84664 0.00396 0.00000 0.06168 0.06166 1.90830 A13 1.73157 -0.00360 0.00000 -0.14563 -0.14810 1.58346 A14 1.86766 0.00475 0.00000 0.09380 0.09152 1.95918 A15 1.85560 -0.00105 0.00000 0.00652 0.01208 1.86767 A16 1.12828 0.00120 0.00000 -0.00497 -0.00481 1.12347 A17 1.83927 -0.00017 0.00000 0.00685 0.00347 1.84274 A18 1.03347 0.00133 0.00000 0.10221 0.09819 1.13166 A19 2.70151 -0.00043 0.00000 0.08877 0.08956 2.79107 A20 2.06597 0.00204 0.00000 -0.02080 -0.02331 2.04267 A21 2.03419 -0.00137 0.00000 0.00187 0.00299 2.03718 A22 1.63995 0.00155 0.00000 0.03065 0.03047 1.67042 A23 2.10802 -0.00050 0.00000 0.00597 0.00695 2.11497 A24 1.70723 -0.00196 0.00000 0.01970 0.02044 1.72767 A25 1.72572 0.00013 0.00000 -0.01873 -0.01928 1.70645 A26 2.06829 -0.00182 0.00000 -0.00439 -0.00816 2.06013 A27 2.10682 0.00067 0.00000 -0.00218 -0.00039 2.10643 A28 2.09757 0.00100 0.00000 0.00266 0.00414 2.10171 A29 2.07333 -0.00137 0.00000 -0.01509 -0.01616 2.05717 A30 2.10118 0.00030 0.00000 0.01003 0.01021 2.11139 A31 2.09843 0.00097 0.00000 0.00059 0.00087 2.09930 A32 1.22340 0.00049 0.00000 -0.00095 -0.00083 1.22257 A33 1.90391 -0.00016 0.00000 0.00024 0.00020 1.90411 A34 2.34940 0.00037 0.00000 0.00128 0.00128 2.35068 A35 2.02972 -0.00021 0.00000 -0.00166 -0.00165 2.02807 A36 1.86252 0.00087 0.00000 0.00214 0.00214 1.86466 A37 2.09606 -0.00114 0.00000 -0.00630 -0.00628 2.08979 A38 2.18948 0.00102 0.00000 -0.00052 -0.00056 2.18892 A39 1.87977 -0.00013 0.00000 0.00719 0.00753 1.88730 A40 1.74572 -0.00018 0.00000 -0.01475 -0.01491 1.73081 A41 1.51797 0.00014 0.00000 -0.01889 -0.01920 1.49877 A42 1.87216 -0.00046 0.00000 -0.00155 -0.00163 1.87053 A43 2.18197 0.00108 0.00000 0.02164 0.02189 2.20387 A44 2.13342 -0.00056 0.00000 -0.00777 -0.00835 2.12507 A45 1.90079 0.00024 0.00000 0.00306 0.00300 1.90379 A46 2.35552 -0.00033 0.00000 -0.00843 -0.00846 2.34706 A47 2.02671 0.00010 0.00000 0.00564 0.00562 2.03233 A48 1.88526 -0.00048 0.00000 -0.00354 -0.00361 1.88165 A49 0.90540 -0.00235 0.00000 0.00034 0.00045 0.90585 A50 1.48796 -0.00141 0.00000 0.03049 0.02960 1.51755 A51 1.41497 -0.00056 0.00000 -0.00286 -0.00328 1.41169 D1 -0.44115 -0.00010 0.00000 0.08347 0.08419 -0.35696 D2 -2.54911 -0.00095 0.00000 0.01797 0.01779 -2.53132 D3 1.70163 -0.00042 0.00000 0.05758 0.05726 1.75889 D4 3.06978 -0.00073 0.00000 0.04590 0.04665 3.11643 D5 0.96182 -0.00157 0.00000 -0.01960 -0.01975 0.94207 D6 -1.07062 -0.00105 0.00000 0.02001 0.01972 -1.05091 D7 0.55577 -0.00064 0.00000 0.02239 0.02270 0.57847 D8 -2.73880 -0.00131 0.00000 -0.01075 -0.01106 -2.74986 D9 -2.96863 0.00004 0.00000 0.05909 0.05950 -2.90912 D10 0.01999 -0.00064 0.00000 0.02596 0.02575 0.04574 D11 -0.13389 -0.00092 0.00000 -0.17583 -0.17546 -0.30934 D12 -2.33871 -0.00108 0.00000 -0.16370 -0.16716 -2.50587 D13 1.90739 -0.00005 0.00000 -0.15211 -0.15037 1.75701 D14 -1.28991 -0.00070 0.00000 -0.10814 -0.11084 -1.40074 D15 1.95425 0.00165 0.00000 -0.10409 -0.10290 1.85136 D16 -0.25056 0.00149 0.00000 -0.09195 -0.09460 -0.34516 D17 -2.28766 0.00253 0.00000 -0.08036 -0.07781 -2.36547 D18 0.79823 0.00188 0.00000 -0.03639 -0.03827 0.75996 D19 -2.26879 -0.00013 0.00000 -0.16752 -0.16586 -2.43465 D20 1.80958 -0.00029 0.00000 -0.15539 -0.15757 1.65201 D21 -0.22751 0.00075 0.00000 -0.14379 -0.14078 -0.36829 D22 2.85838 0.00010 0.00000 -0.09982 -0.10124 2.75714 D23 0.63239 0.00263 0.00000 0.18679 0.18497 0.81736 D24 -2.91182 0.00294 0.00000 0.15528 0.15441 -2.75741 D25 -1.13198 0.00365 0.00000 0.15052 0.14925 -0.98272 D26 2.92033 -0.00253 0.00000 0.07967 0.07607 2.99640 D27 -0.62387 -0.00223 0.00000 0.04816 0.04550 -0.57837 D28 1.15597 -0.00151 0.00000 0.04340 0.04035 1.19632 D29 -1.40378 -0.00110 0.00000 0.13179 0.13081 -1.27298 D30 1.33520 -0.00080 0.00000 0.10028 0.10024 1.43544 D31 3.11504 -0.00008 0.00000 0.09553 0.09509 -3.07306 D32 2.17853 -0.00073 0.00000 0.03120 0.03063 2.20916 D33 -1.36567 -0.00043 0.00000 -0.00032 0.00006 -1.36561 D34 0.41417 0.00029 0.00000 -0.00507 -0.00509 0.40908 D35 2.48739 0.00203 0.00000 0.01904 0.01849 2.50589 D36 1.04980 0.00169 0.00000 0.04646 0.04582 1.09562 D37 0.51038 0.00138 0.00000 0.00457 0.00418 0.51456 D38 -0.92722 0.00104 0.00000 0.03199 0.03150 -0.89572 D39 -1.78006 -0.00342 0.00000 -0.03730 -0.03685 -1.81691 D40 3.06553 -0.00375 0.00000 -0.00988 -0.00952 3.05601 D41 -0.78028 0.00081 0.00000 0.09731 0.10014 -0.68014 D42 -2.21788 0.00048 0.00000 0.12473 0.12747 -2.09041 D43 -0.56670 -0.00192 0.00000 -0.08059 -0.08101 -0.64771 D44 2.72992 -0.00101 0.00000 -0.05227 -0.05207 2.67785 D45 2.99512 -0.00207 0.00000 -0.04636 -0.04761 2.94751 D46 0.00856 -0.00115 0.00000 -0.01803 -0.01867 -0.01011 D47 1.15812 -0.00079 0.00000 -0.03854 -0.04003 1.11810 D48 -1.82845 0.00013 0.00000 -0.01022 -0.01108 -1.83953 D49 1.32611 0.00115 0.00000 0.00765 0.00745 1.33356 D50 -2.22841 0.00208 0.00000 -0.03125 -0.03190 -2.26031 D51 -0.40156 -0.00036 0.00000 -0.01789 -0.01778 -0.41934 D52 1.15384 0.00171 0.00000 0.05746 0.05666 1.21050 D53 3.10668 0.00109 0.00000 0.05193 0.05102 -3.12549 D54 -1.04347 0.00053 0.00000 0.03999 0.03900 -1.00447 D55 -0.92939 -0.00037 0.00000 0.06960 0.07037 -0.85903 D56 1.02345 -0.00099 0.00000 0.06407 0.06473 1.08817 D57 -3.12670 -0.00155 0.00000 0.05213 0.05271 -3.07399 D58 -3.07570 0.00066 0.00000 0.06290 0.06279 -3.01290 D59 -1.12286 0.00004 0.00000 0.05737 0.05715 -1.06570 D60 1.01018 -0.00052 0.00000 0.04543 0.04513 1.05532 D61 -0.02458 -0.00055 0.00000 -0.03785 -0.03819 -0.06277 D62 -3.01345 0.00019 0.00000 -0.00562 -0.00553 -3.01898 D63 2.96283 -0.00149 0.00000 -0.06646 -0.06746 2.89537 D64 -0.02603 -0.00075 0.00000 -0.03423 -0.03481 -0.06084 D65 -0.69893 0.00031 0.00000 0.00511 0.00601 -0.69292 D66 0.88869 -0.00066 0.00000 0.04640 0.04655 0.93523 D67 0.00500 0.00057 0.00000 -0.00236 -0.00239 0.00261 D68 -2.62905 -0.00111 0.00000 0.00544 0.00537 -2.62368 D69 3.12581 0.00082 0.00000 -0.01129 -0.01127 3.11454 D70 0.49175 -0.00086 0.00000 -0.00349 -0.00351 0.48824 D71 -0.01286 -0.00009 0.00000 0.01492 0.01497 0.00211 D72 -3.13795 -0.00030 0.00000 0.02198 0.02198 -3.11597 D73 1.87003 -0.00125 0.00000 -0.02479 -0.02487 1.84516 D74 0.00446 -0.00079 0.00000 -0.01047 -0.01046 -0.00600 D75 -2.68575 -0.00070 0.00000 -0.03441 -0.03455 -2.72029 D76 -1.81395 -0.00027 0.00000 -0.03522 -0.03526 -1.84922 D77 2.60367 0.00019 0.00000 -0.02091 -0.02085 2.58282 D78 -0.08654 0.00029 0.00000 -0.04485 -0.04494 -0.13148 D79 -1.97127 0.00112 0.00000 0.01862 0.01837 -1.95291 D80 1.19116 0.00007 0.00000 0.00129 0.00112 1.19228 D81 -0.01252 0.00076 0.00000 0.01998 0.02006 0.00754 D82 -3.13327 -0.00029 0.00000 0.00265 0.00282 -3.13046 D83 2.69304 0.00119 0.00000 0.05234 0.05227 2.74531 D84 -0.42771 0.00013 0.00000 0.03501 0.03503 -0.39269 D85 0.52879 -0.00203 0.00000 -0.02029 -0.02027 0.50852 D86 -0.38083 0.00016 0.00000 -0.01649 -0.01622 -0.39704 D87 -1.38336 -0.00218 0.00000 -0.01967 -0.01958 -1.40294 D88 -2.29298 0.00001 0.00000 -0.01587 -0.01552 -2.30850 D89 2.27315 -0.00219 0.00000 -0.05011 -0.05012 2.22302 D90 1.36353 0.00000 0.00000 -0.04631 -0.04607 1.31746 D91 0.01563 -0.00040 0.00000 -0.02143 -0.02148 -0.00586 D92 3.14080 0.00042 0.00000 -0.00795 -0.00793 3.13287 Item Value Threshold Converged? Maximum Force 0.010633 0.000450 NO RMS Force 0.002027 0.000300 NO Maximum Displacement 0.316846 0.001800 NO RMS Displacement 0.068907 0.001200 NO Predicted change in Energy=-4.116049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.490598 -1.007597 2.131386 2 6 0 0.814656 -0.420992 2.557436 3 6 0 0.726025 1.035523 2.966721 4 6 0 -0.522719 1.680231 2.465633 5 6 0 -1.714658 0.981990 2.651205 6 6 0 -1.688792 -0.413163 2.516889 7 1 0 1.639157 1.583875 2.649730 8 1 0 1.580246 -0.562562 1.729497 9 1 0 1.220399 -1.008815 3.427138 10 1 0 -0.468072 -2.058652 1.801615 11 1 0 -0.512648 2.779316 2.378404 12 1 0 -2.673674 1.517132 2.724215 13 1 0 -2.625702 -0.990573 2.540834 14 1 0 0.705407 1.106370 4.088327 15 6 0 -1.628363 -0.391409 -0.473670 16 6 0 -0.322561 -0.170163 0.211558 17 6 0 -0.181620 1.218272 0.380809 18 6 0 -1.391332 1.857337 -0.204655 19 8 0 -2.244184 0.855225 -0.706405 20 1 0 0.498530 -0.876635 0.056114 21 1 0 0.762904 1.766033 0.495922 22 8 0 -1.771790 3.009651 -0.334031 23 8 0 -2.229948 -1.373028 -0.877209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493089 0.000000 3 C 2.520377 1.515521 0.000000 4 C 2.708722 2.492416 1.492012 0.000000 5 C 2.393113 2.893887 2.461575 1.393806 0.000000 6 C 1.391989 2.503789 2.851733 2.396800 1.401842 7 H 3.394152 2.169749 1.111298 2.171839 3.407396 8 H 2.155915 1.136509 2.194150 3.161405 3.753876 9 H 2.146272 1.125409 2.153070 3.345732 3.630418 10 H 1.101805 2.213276 3.515290 3.797783 3.394302 11 H 3.795025 3.469259 2.218387 1.102587 2.179364 12 H 3.389915 3.994069 3.442196 2.172573 1.100645 13 H 2.174076 3.487229 3.939609 3.400204 2.175589 14 H 3.119119 2.165270 1.124030 2.114414 2.817358 15 C 2.908697 3.893177 4.406311 3.762133 3.414457 16 C 2.101255 2.619031 3.184986 2.923161 3.035995 17 C 2.848593 2.901285 2.746664 2.162463 2.749679 18 C 3.804767 4.205509 3.900795 2.813590 3.004447 19 O 3.820763 4.651655 4.727209 3.702148 3.401472 20 H 2.302668 2.562062 3.489949 3.658729 3.884223 21 H 3.455291 3.005927 2.576792 2.353710 3.376134 22 O 4.884467 5.178764 4.585982 3.341504 3.609197 23 O 3.494356 4.687513 5.414305 4.838555 4.273329 6 7 8 9 10 6 C 0.000000 7 H 3.883433 0.000000 8 H 3.365846 2.336127 0.000000 9 H 3.105921 2.738935 1.791819 0.000000 10 H 2.170118 4.292752 2.537538 2.568154 0.000000 11 H 3.405057 2.476482 3.996178 4.295723 4.872434 12 H 2.176928 4.313991 4.838433 4.694498 4.301408 13 H 1.100807 4.982837 4.304819 3.946943 2.518453 14 H 3.242003 1.780298 3.019066 2.275170 4.077190 15 C 2.991249 4.932957 3.895949 4.869593 3.050065 16 C 2.690760 3.587432 2.465521 3.663880 2.473024 17 C 3.081556 2.932047 2.845084 4.025630 3.583152 18 C 3.556747 4.172069 4.292683 5.312803 4.495831 19 O 3.508118 5.184102 4.750790 5.706501 4.235023 20 H 3.324846 3.752598 2.017168 3.449981 2.319107 21 H 3.852793 2.332358 2.759005 4.062156 4.224731 22 O 4.455366 4.750813 5.315544 6.264795 5.652288 23 O 3.568486 6.012699 4.687148 5.528557 3.278778 11 12 13 14 15 11 H 0.000000 12 H 2.526406 0.000000 13 H 4.324748 2.514859 0.000000 14 H 2.684444 3.667113 4.229444 0.000000 15 C 4.408247 3.868033 3.231241 5.338693 0.000000 16 C 3.664803 3.832511 3.376842 4.208989 1.491177 17 C 2.556722 3.433833 3.939320 3.813795 2.326859 18 C 2.879987 3.215342 4.143907 4.836316 2.277150 19 O 4.026957 3.520190 3.754609 5.634946 1.409786 20 H 4.447639 4.786624 3.993450 4.498205 2.244947 21 H 2.489481 4.103329 4.823193 3.652922 3.363454 22 O 2.999299 3.520494 4.999581 5.414446 3.406946 23 O 5.548882 4.638984 3.462068 6.278557 1.219969 16 17 18 19 20 16 C 0.000000 17 C 1.405795 0.000000 18 C 2.329433 1.488144 0.000000 19 O 2.363623 2.359662 1.408310 0.000000 20 H 1.094283 2.226357 3.333793 3.332154 0.000000 21 H 2.237844 1.097915 2.267129 3.364184 2.692028 22 O 3.536828 2.499735 1.220375 2.236821 4.517719 23 O 2.504082 3.534557 3.404535 2.234835 2.926105 21 22 23 21 H 0.000000 22 O 2.942801 0.000000 23 O 4.549324 4.439913 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 -1.327372 1.396977 0.170488 2 6 0 -2.296978 0.692006 -0.719565 3 6 0 -2.438890 -0.786740 -0.419602 4 6 0 -1.298962 -1.302419 0.393256 5 6 0 -0.919981 -0.548778 1.502803 6 6 0 -0.972770 0.848266 1.399637 7 1 0 -2.579110 -1.361723 -1.360195 8 1 0 -2.002828 0.858142 -1.804704 9 1 0 -3.310019 1.171999 -0.620069 10 1 0 -1.174369 2.469826 -0.028408 11 1 0 -1.108931 -2.387578 0.348360 12 1 0 -0.429372 -1.025771 2.364893 13 1 0 -0.574367 1.480017 2.208304 14 1 0 -3.374041 -0.956733 0.180431 15 6 0 1.541034 1.091808 -0.203187 16 6 0 0.310556 0.726609 -0.962240 17 6 0 0.247026 -0.677587 -0.983608 18 6 0 1.437971 -1.182568 -0.247934 19 8 0 2.193257 -0.086808 0.212708 20 1 0 -0.057830 1.390137 -1.750579 21 1 0 -0.276787 -1.292867 -1.726890 22 8 0 1.870757 -2.291819 0.019600 23 8 0 2.085718 2.142267 0.093763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586293 0.8439348 0.6445666 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9632342137 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 0.009726 0.002297 0.016513 Ang= 2.21 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) = -0.479169886220E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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 0.005059533 0.000153770 -0.004457172 2 6 0.010271840 -0.008939698 0.001102486 3 6 -0.003597894 -0.000364783 -0.000182894 4 6 0.003606573 0.002246287 0.000143453 5 6 -0.005107070 -0.007288674 -0.003393483 6 6 -0.005697245 0.010609521 0.000960989 7 1 0.003848173 0.003526464 -0.004658802 8 1 -0.003423266 0.002642842 0.006468182 9 1 -0.002137835 -0.001323015 0.000639420 10 1 -0.000607196 -0.001919355 0.003536989 11 1 -0.001212028 -0.000859924 -0.000113757 12 1 -0.000006833 -0.000647882 0.000889718 13 1 0.000509845 0.000137407 0.000203797 14 1 -0.000396759 -0.000381079 0.002556849 15 6 -0.000693926 0.000380892 -0.001078862 16 6 -0.000455914 -0.006219060 -0.002788658 17 6 0.000707409 0.010735711 0.007636355 18 6 0.002047529 0.000554759 0.001120902 19 8 0.000602304 -0.001218565 0.000876052 20 1 0.000453956 -0.000665234 -0.005200741 21 1 -0.002698355 -0.001441150 -0.004434202 22 8 -0.000696806 0.000505002 -0.000403177 23 8 -0.000376035 -0.000224236 0.000576556 ------------------------------------------------------------------- Cartesian Forces: Max 0.010735711 RMS 0.003676004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007872750 RMS 0.002024896 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05351 -0.00207 0.00554 0.01086 0.01192 Eigenvalues --- 0.01359 0.01622 0.01785 0.02124 0.02311 Eigenvalues --- 0.02668 0.02777 0.02828 0.03067 0.03306 Eigenvalues --- 0.03707 0.03931 0.04602 0.04853 0.05272 Eigenvalues --- 0.06019 0.06761 0.07615 0.07828 0.08655 Eigenvalues --- 0.09271 0.09722 0.10698 0.11185 0.11217 Eigenvalues --- 0.12163 0.13098 0.13320 0.15302 0.17135 Eigenvalues --- 0.18302 0.19133 0.22269 0.24748 0.25725 Eigenvalues --- 0.29452 0.30273 0.30964 0.32420 0.33958 Eigenvalues --- 0.34933 0.35794 0.36251 0.36473 0.36915 Eigenvalues --- 0.37554 0.39673 0.41668 0.42030 0.47045 Eigenvalues --- 0.49574 0.54011 0.69471 0.77082 0.82628 Eigenvalues --- 1.18274 1.20144 1.55427 Eigenvectors required to have negative eigenvalues: R13 D75 D7 D77 D23 1 -0.42190 0.21813 0.19900 -0.19793 0.18494 D83 D43 D68 D70 D84 1 -0.17734 -0.17043 0.16997 0.16714 -0.16606 RFO step: Lambda0=6.811711524D-05 Lambda=-3.84973972D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06957201 RMS(Int)= 0.00382774 Iteration 2 RMS(Cart)= 0.00421951 RMS(Int)= 0.00127048 Iteration 3 RMS(Cart)= 0.00002287 RMS(Int)= 0.00127031 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00127031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82153 0.00143 0.00000 -0.00303 -0.00278 2.81875 R2 2.63048 0.00689 0.00000 -0.00079 -0.00005 2.63042 R3 2.08211 0.00076 0.00000 0.00108 0.00108 2.08319 R4 2.86392 0.00361 0.00000 0.00768 0.00674 2.87066 R5 2.14769 -0.00735 0.00000 -0.01659 -0.01659 2.13110 R6 2.12671 0.00041 0.00000 0.00031 0.00031 2.12702 R7 2.81949 0.00127 0.00000 0.00431 0.00200 2.82149 R8 2.10005 0.00623 0.00000 0.01486 0.01486 2.11491 R9 2.12411 0.00253 0.00000 0.00655 0.00655 2.13066 R10 4.86943 0.00454 0.00000 0.05395 0.05232 4.92175 R11 2.63391 0.00401 0.00000 -0.00044 -0.00025 2.63366 R12 2.08359 -0.00142 0.00000 -0.00136 -0.00099 2.08259 R13 4.08646 0.00137 0.00000 -0.00199 -0.00144 4.08502 R14 2.64910 -0.00680 0.00000 -0.00864 -0.00764 2.64146 R15 2.07992 -0.00025 0.00000 0.00004 0.00004 2.07996 R16 2.08022 -0.00050 0.00000 0.00006 0.00006 2.08029 R17 4.70444 -0.00208 0.00000 -0.00889 -0.00764 4.69679 R18 2.81792 0.00000 0.00000 -0.00127 -0.00126 2.81666 R19 2.66411 -0.00080 0.00000 -0.00092 -0.00092 2.66319 R20 2.30541 0.00018 0.00000 0.00059 0.00059 2.30600 R21 2.65657 0.00787 0.00000 0.00416 0.00416 2.66073 R22 2.06790 0.00151 0.00000 -0.00098 -0.00098 2.06691 R23 2.81219 -0.00108 0.00000 0.00026 0.00026 2.81244 R24 2.07476 -0.00157 0.00000 -0.00949 -0.00826 2.06650 R25 2.66132 0.00084 0.00000 0.00156 0.00155 2.66287 R26 2.30618 0.00074 0.00000 0.00006 0.00006 2.30624 A1 2.10098 0.00108 0.00000 0.00298 0.00196 2.10294 A2 2.02898 -0.00034 0.00000 -0.00297 -0.00275 2.02623 A3 2.10349 -0.00099 0.00000 -0.01016 -0.00967 2.09382 A4 1.98616 -0.00397 0.00000 0.00109 -0.00275 1.98341 A5 1.90930 0.00176 0.00000 0.00081 0.00144 1.91074 A6 1.90761 0.00120 0.00000 -0.02115 -0.01928 1.88833 A7 1.93462 0.00028 0.00000 -0.01284 -0.01123 1.92339 A8 1.89059 0.00123 0.00000 0.01163 0.01210 1.90269 A9 1.82869 -0.00018 0.00000 0.02201 0.02150 1.85019 A10 1.95361 0.00348 0.00000 0.02825 0.02448 1.97809 A11 1.92744 0.00059 0.00000 -0.00548 -0.00097 1.92648 A12 1.90830 -0.00376 0.00000 -0.01135 -0.01203 1.89626 A13 1.58346 0.00488 0.00000 0.11831 0.11626 1.69972 A14 1.95918 -0.00166 0.00000 -0.01862 -0.02081 1.93837 A15 1.86767 0.00036 0.00000 -0.01411 -0.00858 1.85909 A16 1.12347 -0.00133 0.00000 -0.00840 -0.00737 1.11610 A17 1.84274 0.00066 0.00000 0.02037 0.01727 1.86001 A18 1.13166 -0.00098 0.00000 -0.08804 -0.08687 1.04479 A19 2.79107 -0.00113 0.00000 -0.10823 -0.10670 2.68437 A20 2.04267 -0.00029 0.00000 0.02884 0.02720 2.06987 A21 2.03718 0.00045 0.00000 -0.01026 -0.00981 2.02737 A22 1.67042 0.00150 0.00000 -0.01161 -0.01245 1.65797 A23 2.11497 -0.00048 0.00000 -0.00809 -0.00709 2.10788 A24 1.72767 0.00087 0.00000 -0.02321 -0.02167 1.70600 A25 1.70645 -0.00158 0.00000 0.01123 0.01051 1.71696 A26 2.06013 -0.00020 0.00000 0.00482 0.00322 2.06335 A27 2.10643 0.00049 0.00000 -0.00057 0.00021 2.10664 A28 2.10171 0.00001 0.00000 -0.00221 -0.00141 2.10030 A29 2.05717 0.00218 0.00000 0.00826 0.00718 2.06435 A30 2.11139 -0.00095 0.00000 -0.00456 -0.00414 2.10725 A31 2.09930 -0.00088 0.00000 -0.00080 -0.00031 2.09899 A32 1.22257 0.00109 0.00000 0.01435 0.01438 1.23695 A33 1.90411 -0.00033 0.00000 -0.00055 -0.00055 1.90356 A34 2.35068 0.00013 0.00000 0.00051 0.00049 2.35117 A35 2.02807 0.00020 0.00000 0.00024 0.00022 2.02829 A36 1.86466 -0.00054 0.00000 0.00042 0.00038 1.86505 A37 2.08979 -0.00108 0.00000 0.00440 0.00435 2.09414 A38 2.18892 0.00120 0.00000 0.00392 0.00386 2.19278 A39 1.88730 0.00386 0.00000 -0.01029 -0.01035 1.87695 A40 1.73081 -0.00186 0.00000 0.02197 0.02197 1.75277 A41 1.49877 -0.00018 0.00000 0.01428 0.01447 1.51324 A42 1.87053 -0.00112 0.00000 -0.00046 -0.00045 1.87008 A43 2.20387 -0.00021 0.00000 -0.00612 -0.00640 2.19746 A44 2.12507 0.00057 0.00000 -0.00481 -0.00497 2.12010 A45 1.90379 0.00004 0.00000 -0.00136 -0.00138 1.90241 A46 2.34706 0.00067 0.00000 0.00407 0.00407 2.35114 A47 2.03233 -0.00071 0.00000 -0.00274 -0.00273 2.02959 A48 1.88165 0.00195 0.00000 0.00202 0.00202 1.88367 A49 0.90585 -0.00017 0.00000 -0.00739 -0.00766 0.89819 A50 1.51755 0.00084 0.00000 -0.03642 -0.03728 1.48028 A51 1.41169 0.00001 0.00000 0.01390 0.01292 1.42461 D1 -0.35696 0.00047 0.00000 -0.09702 -0.09596 -0.45292 D2 -2.53132 0.00163 0.00000 -0.08157 -0.08036 -2.61168 D3 1.75889 0.00023 0.00000 -0.09673 -0.09619 1.66270 D4 3.11643 0.00144 0.00000 -0.06229 -0.06193 3.05450 D5 0.94207 0.00261 0.00000 -0.04684 -0.04633 0.89574 D6 -1.05091 0.00121 0.00000 -0.06200 -0.06216 -1.11306 D7 0.57847 -0.00111 0.00000 -0.00471 -0.00516 0.57331 D8 -2.74986 0.00090 0.00000 0.01275 0.01218 -2.73768 D9 -2.90912 -0.00198 0.00000 -0.03942 -0.03907 -2.94819 D10 0.04574 0.00003 0.00000 -0.02196 -0.02173 0.02400 D11 -0.30934 0.00168 0.00000 0.15937 0.15868 -0.15067 D12 -2.50587 0.00079 0.00000 0.16683 0.16841 -2.33745 D13 1.75701 0.00184 0.00000 0.15193 0.15512 1.91213 D14 -1.40074 0.00163 0.00000 0.12117 0.11978 -1.28097 D15 1.85136 0.00125 0.00000 0.15119 0.14984 2.00120 D16 -0.34516 0.00036 0.00000 0.15864 0.15958 -0.18559 D17 -2.36547 0.00141 0.00000 0.14374 0.14628 -2.21918 D18 0.75996 0.00120 0.00000 0.11299 0.11094 0.87090 D19 -2.43465 0.00188 0.00000 0.17726 0.17641 -2.25824 D20 1.65201 0.00099 0.00000 0.18471 0.18615 1.83816 D21 -0.36829 0.00205 0.00000 0.16981 0.17286 -0.19543 D22 2.75714 0.00184 0.00000 0.13906 0.13752 2.89465 D23 0.81736 -0.00210 0.00000 -0.13964 -0.14002 0.67734 D24 -2.75741 -0.00295 0.00000 -0.11758 -0.11727 -2.87468 D25 -0.98272 -0.00386 0.00000 -0.11312 -0.11387 -1.09659 D26 2.99640 0.00011 0.00000 -0.13937 -0.13868 2.85773 D27 -0.57837 -0.00074 0.00000 -0.11731 -0.11592 -0.69430 D28 1.19632 -0.00164 0.00000 -0.11285 -0.11252 1.08379 D29 -1.27298 0.00024 0.00000 -0.13319 -0.13391 -1.40689 D30 1.43544 -0.00061 0.00000 -0.11113 -0.11116 1.32428 D31 -3.07306 -0.00151 0.00000 -0.10667 -0.10776 3.10236 D32 2.20916 0.00121 0.00000 -0.01589 -0.01610 2.19307 D33 -1.36561 0.00037 0.00000 0.00617 0.00666 -1.35895 D34 0.40908 -0.00054 0.00000 0.01063 0.01006 0.41913 D35 2.50589 0.00142 0.00000 -0.02182 -0.02332 2.48257 D36 1.09562 0.00208 0.00000 -0.06758 -0.06890 1.02672 D37 0.51456 -0.00023 0.00000 0.00617 0.00608 0.52064 D38 -0.89572 0.00042 0.00000 -0.03960 -0.03950 -0.93522 D39 -1.81691 -0.00019 0.00000 -0.07164 -0.07580 -1.89271 D40 3.05601 0.00047 0.00000 -0.11741 -0.12138 2.93462 D41 -0.68014 0.00092 0.00000 -0.09341 -0.08962 -0.76975 D42 -2.09041 0.00157 0.00000 -0.13918 -0.13519 -2.22560 D43 -0.64771 0.00176 0.00000 0.03901 0.04014 -0.60756 D44 2.67785 -0.00005 0.00000 0.02678 0.02745 2.70531 D45 2.94751 0.00240 0.00000 0.01589 0.01646 2.96397 D46 -0.01011 0.00059 0.00000 0.00366 0.00377 -0.00635 D47 1.11810 0.00389 0.00000 0.02039 0.02026 1.13835 D48 -1.83953 0.00208 0.00000 0.00815 0.00757 -1.83196 D49 1.33356 0.00110 0.00000 0.01013 0.00942 1.34299 D50 -2.26031 0.00028 0.00000 0.04283 0.04172 -2.21859 D51 -0.41934 0.00013 0.00000 0.01975 0.02034 -0.39900 D52 1.21050 0.00058 0.00000 -0.05825 -0.05862 1.15188 D53 -3.12549 -0.00026 0.00000 -0.05274 -0.05324 3.10446 D54 -1.00447 0.00027 0.00000 -0.05522 -0.05527 -1.05974 D55 -0.85903 0.00035 0.00000 -0.08066 -0.07973 -0.93876 D56 1.08817 -0.00048 0.00000 -0.07514 -0.07436 1.01382 D57 -3.07399 0.00004 0.00000 -0.07762 -0.07639 3.13280 D58 -3.01290 0.00106 0.00000 -0.06911 -0.06939 -3.08230 D59 -1.06570 0.00022 0.00000 -0.06359 -0.06401 -1.12972 D60 1.05532 0.00075 0.00000 -0.06607 -0.06605 0.98927 D61 -0.06277 0.00123 0.00000 0.03506 0.03461 -0.02816 D62 -3.01898 -0.00076 0.00000 0.01816 0.01780 -3.00118 D63 2.89537 0.00309 0.00000 0.04744 0.04743 2.94280 D64 -0.06084 0.00110 0.00000 0.03053 0.03061 -0.03022 D65 -0.69292 0.00026 0.00000 -0.00320 -0.00265 -0.69557 D66 0.93523 0.00137 0.00000 -0.05961 -0.05955 0.87568 D67 0.00261 0.00063 0.00000 -0.00185 -0.00185 0.00076 D68 -2.62368 0.00090 0.00000 -0.01749 -0.01751 -2.64119 D69 3.11454 0.00058 0.00000 0.00700 0.00701 3.12155 D70 0.48824 0.00084 0.00000 -0.00864 -0.00865 0.47960 D71 0.00211 0.00031 0.00000 -0.00387 -0.00387 -0.00175 D72 -3.11597 0.00035 0.00000 -0.01089 -0.01089 -3.12686 D73 1.84516 -0.00224 0.00000 0.02686 0.02680 1.87195 D74 -0.00600 -0.00126 0.00000 0.00648 0.00648 0.00048 D75 -2.72029 0.00047 0.00000 0.03483 0.03485 -2.68544 D76 -1.84922 -0.00344 0.00000 0.04373 0.04368 -1.80553 D77 2.58282 -0.00246 0.00000 0.02335 0.02337 2.60618 D78 -0.13148 -0.00073 0.00000 0.05170 0.05174 -0.07974 D79 -1.95291 -0.00162 0.00000 -0.00659 -0.00656 -1.95946 D80 1.19228 -0.00171 0.00000 0.00087 0.00092 1.19320 D81 0.00754 0.00150 0.00000 -0.00914 -0.00912 -0.00158 D82 -3.13046 0.00141 0.00000 -0.00168 -0.00165 -3.13210 D83 2.74531 -0.00035 0.00000 -0.03639 -0.03647 2.70885 D84 -0.39269 -0.00043 0.00000 -0.02893 -0.02899 -0.42168 D85 0.50852 -0.00047 0.00000 0.01597 0.01527 0.52380 D86 -0.39704 -0.00017 0.00000 0.01676 0.01747 -0.37957 D87 -1.40294 -0.00514 0.00000 0.01925 0.01858 -1.38436 D88 -2.30850 -0.00483 0.00000 0.02003 0.02077 -2.28773 D89 2.22302 -0.00277 0.00000 0.05051 0.04978 2.27281 D90 1.31746 -0.00246 0.00000 0.05130 0.05198 1.36944 D91 -0.00586 -0.00111 0.00000 0.00792 0.00791 0.00205 D92 3.13287 -0.00104 0.00000 0.00199 0.00200 3.13487 Item Value Threshold Converged? Maximum Force 0.007873 0.000450 NO RMS Force 0.002025 0.000300 NO Maximum Displacement 0.314364 0.001800 NO RMS Displacement 0.068612 0.001200 NO Predicted change in Energy=-3.011555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505088 -1.014603 2.123966 2 6 0 0.796897 -0.474442 2.611810 3 6 0 0.762165 1.012515 2.920641 4 6 0 -0.501015 1.677958 2.483816 5 6 0 -1.704506 0.992806 2.640360 6 6 0 -1.701820 -0.394840 2.472217 7 1 0 1.657348 1.522387 2.483376 8 1 0 1.603225 -0.696332 1.855256 9 1 0 1.083137 -1.036098 3.544292 10 1 0 -0.503697 -2.070314 1.806614 11 1 0 -0.480462 2.778993 2.440943 12 1 0 -2.655229 1.540139 2.729900 13 1 0 -2.650158 -0.953647 2.456670 14 1 0 0.827348 1.150322 4.037785 15 6 0 -1.579856 -0.400453 -0.474716 16 6 0 -0.281318 -0.119140 0.200770 17 6 0 -0.208065 1.275454 0.380217 18 6 0 -1.457717 1.856428 -0.181756 19 8 0 -2.259729 0.815127 -0.689805 20 1 0 0.570737 -0.787559 0.047362 21 1 0 0.709848 1.864448 0.459992 22 8 0 -1.903069 2.986860 -0.296573 23 8 0 -2.138314 -1.408643 -0.875675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491620 0.000000 3 C 2.519887 1.519087 0.000000 4 C 2.716504 2.516702 1.493069 0.000000 5 C 2.394777 2.900112 2.482622 1.393675 0.000000 6 C 1.391961 2.503880 2.872796 2.395529 1.397798 7 H 3.352853 2.178118 1.119162 2.163963 3.406928 8 H 2.149066 1.127729 2.182335 3.234218 3.796137 9 H 2.130785 1.125572 2.165359 3.316662 3.564336 10 H 1.102379 2.210586 3.513872 3.808957 3.394080 11 H 3.806895 3.499383 2.212391 1.102060 2.174514 12 H 3.393666 3.998707 3.463142 2.172600 1.100666 13 H 2.171574 3.483661 3.965477 3.397778 2.171792 14 H 3.181979 2.161987 1.127497 2.111343 2.896185 15 C 2.878447 3.896290 4.360045 3.773142 3.414735 16 C 2.133216 2.664940 3.125252 2.913782 3.035373 17 C 2.893656 3.008670 2.732075 2.161702 2.725339 18 C 3.803509 4.280217 3.907037 2.837676 2.961603 19 O 3.787345 4.680450 4.712337 3.729533 3.380805 20 H 2.349730 2.593373 3.395975 3.628186 3.882019 21 H 3.540312 3.179356 2.604480 2.365762 3.367917 22 O 4.881093 5.265845 4.620820 3.377801 3.555455 23 O 3.438101 4.653037 5.356006 4.847064 4.279912 6 7 8 9 10 6 C 0.000000 7 H 3.867803 0.000000 8 H 3.375628 2.306552 0.000000 9 H 3.052301 2.828623 1.799659 0.000000 10 H 2.164657 4.246837 2.515812 2.570441 0.000000 11 H 3.400869 2.480139 4.094223 4.268154 4.890673 12 H 2.172449 4.319654 4.888889 4.612549 4.303129 13 H 1.100841 4.968507 4.303391 3.889371 2.505356 14 H 3.351898 1.800977 2.962355 2.255969 4.137910 15 C 2.949462 4.788227 3.955796 4.862921 3.025066 16 C 2.693197 3.415162 2.573320 3.725813 2.536783 17 C 3.065559 2.822059 3.056870 4.125754 3.649133 18 C 3.488749 4.113167 4.476089 5.357806 4.503674 19 O 3.431277 5.090460 4.866647 5.703451 4.200181 20 H 3.346441 3.528560 2.083946 3.542999 2.427928 21 H 3.869053 2.260275 3.049996 4.250343 4.332254 22 O 4.375225 4.748617 5.521809 6.312991 5.653021 23 O 3.525153 5.855016 4.686628 5.482029 3.210055 11 12 13 14 15 11 H 0.000000 12 H 2.519497 0.000000 13 H 4.317456 2.508715 0.000000 14 H 2.629228 3.740436 4.361153 0.000000 15 C 4.451810 3.897678 3.169321 5.344362 0.000000 16 C 3.668406 3.845147 3.375928 4.190866 1.490510 17 C 2.565427 3.402893 3.904403 3.803359 2.328388 18 C 2.946982 3.164145 4.034815 4.850220 2.279092 19 O 4.101724 3.518017 3.630606 5.656191 1.409299 20 H 4.422052 4.798025 4.025731 4.443502 2.246657 21 H 2.485437 4.072026 4.818507 3.650258 3.353535 22 O 3.092089 3.437773 4.864780 5.441940 3.407359 23 O 5.593274 4.686436 3.401988 6.283752 1.220282 16 17 18 19 20 16 C 0.000000 17 C 1.407999 0.000000 18 C 2.330903 1.488280 0.000000 19 O 2.362220 2.359274 1.409129 0.000000 20 H 1.093763 2.230101 3.340329 3.335200 0.000000 21 H 2.232538 1.093545 2.260585 3.352833 2.687519 22 O 3.539020 2.501998 1.220408 2.235679 4.525953 23 O 2.503994 3.536595 3.406673 2.234824 2.928601 21 22 23 21 H 0.000000 22 O 2.942709 0.000000 23 O 4.539731 4.439723 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 -1.331641 1.372539 0.242828 2 6 0 -2.356736 0.726225 -0.626880 3 6 0 -2.413069 -0.784913 -0.482256 4 6 0 -1.300638 -1.341931 0.343263 5 6 0 -0.888371 -0.634812 1.471247 6 6 0 -0.921443 0.761813 1.424482 7 1 0 -2.449267 -1.271721 -1.489346 8 1 0 -2.168738 1.007754 -1.702599 9 1 0 -3.362719 1.157523 -0.364408 10 1 0 -1.196789 2.458370 0.108572 11 1 0 -1.137674 -2.429323 0.268713 12 1 0 -0.397899 -1.151526 2.310240 13 1 0 -0.481862 1.354831 2.241150 14 1 0 -3.371616 -1.061310 0.043142 15 6 0 1.498031 1.124545 -0.222909 16 6 0 0.284230 0.712010 -0.983252 17 6 0 0.268900 -0.695853 -0.995425 18 6 0 1.469186 -1.154263 -0.244325 19 8 0 2.187032 -0.027990 0.204951 20 1 0 -0.115900 1.360491 -1.767909 21 1 0 -0.205125 -1.325508 -1.753498 22 8 0 1.940293 -2.243815 0.039106 23 8 0 2.002287 2.195338 0.074106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575017 0.8472683 0.6450778 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9326247157 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.010643 -0.003782 -0.009783 Ang= -1.71 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) = -0.505873482398E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002296276 0.000018266 -0.002296264 2 6 0.003125511 -0.003658367 -0.000087337 3 6 -0.002398271 0.001133959 0.002672308 4 6 0.002698362 -0.001132270 -0.000500941 5 6 -0.001838306 -0.001367523 -0.001340972 6 6 -0.002858528 0.003805006 0.001082621 7 1 0.000369278 0.000548375 -0.001405458 8 1 -0.000818247 0.000845605 0.002737467 9 1 -0.000618679 -0.000135771 0.000198063 10 1 -0.000126563 -0.000473937 0.000738975 11 1 -0.000949827 -0.000279164 -0.000390847 12 1 0.000026760 -0.000196251 0.000359719 13 1 0.000166783 0.000047582 -0.000035635 14 1 0.000947229 0.000499082 0.000018122 15 6 -0.000242466 0.000285869 -0.000476868 16 6 -0.000157476 -0.002865543 -0.002473314 17 6 -0.000174507 0.003318030 0.004870672 18 6 0.001079037 -0.000121230 0.000162801 19 8 0.000260926 -0.000457486 0.000946495 20 1 0.000166628 -0.000312894 -0.002363308 21 1 -0.000525257 0.000375728 -0.002637725 22 8 -0.000264213 0.000161446 -0.000068917 23 8 -0.000164450 -0.000038514 0.000290343 ------------------------------------------------------------------- Cartesian Forces: Max 0.004870672 RMS 0.001559114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003771738 RMS 0.000836221 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 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 --- -0.05507 0.00133 0.00579 0.01109 0.01173 Eigenvalues --- 0.01360 0.01642 0.01848 0.02089 0.02324 Eigenvalues --- 0.02638 0.02751 0.02794 0.03086 0.03293 Eigenvalues --- 0.03730 0.03786 0.04592 0.04936 0.05328 Eigenvalues --- 0.06057 0.06760 0.07687 0.07925 0.08653 Eigenvalues --- 0.09432 0.09764 0.10655 0.11188 0.11267 Eigenvalues --- 0.12170 0.13300 0.13360 0.15466 0.17152 Eigenvalues --- 0.18255 0.19165 0.22395 0.24860 0.25729 Eigenvalues --- 0.29500 0.30302 0.31029 0.32503 0.34011 Eigenvalues --- 0.34987 0.35866 0.36288 0.36469 0.36910 Eigenvalues --- 0.37702 0.39740 0.41688 0.42183 0.47419 Eigenvalues --- 0.49659 0.54049 0.69801 0.77147 0.82672 Eigenvalues --- 1.18274 1.20142 1.55427 Eigenvectors required to have negative eigenvalues: R13 D75 D7 D77 D23 1 -0.41938 0.21538 0.20137 -0.19683 0.18863 D43 D1 D83 D68 D89 1 -0.17876 -0.17182 -0.17056 0.16623 0.16326 RFO step: Lambda0=5.503534107D-05 Lambda=-1.02872040D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04516762 RMS(Int)= 0.00131941 Iteration 2 RMS(Cart)= 0.00159863 RMS(Int)= 0.00038235 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00038235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81875 0.00077 0.00000 -0.00077 -0.00074 2.81802 R2 2.63042 0.00326 0.00000 0.00135 0.00158 2.63201 R3 2.08319 0.00024 0.00000 -0.00002 -0.00002 2.08318 R4 2.87066 0.00159 0.00000 0.00364 0.00328 2.87394 R5 2.13110 -0.00259 0.00000 -0.00691 -0.00691 2.12419 R6 2.12702 0.00007 0.00000 0.00030 0.00030 2.12732 R7 2.82149 -0.00038 0.00000 -0.01473 -0.01531 2.80618 R8 2.11491 0.00109 0.00000 0.00568 0.00568 2.12059 R9 2.13066 0.00013 0.00000 0.00408 0.00408 2.13474 R10 4.92175 0.00223 0.00000 0.06197 0.06144 4.98320 R11 2.63366 0.00093 0.00000 -0.00491 -0.00479 2.62887 R12 2.08259 -0.00060 0.00000 -0.00102 -0.00067 2.08192 R13 4.08502 0.00045 0.00000 0.02899 0.02908 4.11410 R14 2.64146 -0.00244 0.00000 -0.00018 0.00019 2.64165 R15 2.07996 -0.00009 0.00000 0.00025 0.00025 2.08021 R16 2.08029 -0.00017 0.00000 -0.00027 -0.00027 2.08002 R17 4.69679 -0.00082 0.00000 -0.03674 -0.03643 4.66036 R18 2.81666 -0.00015 0.00000 -0.00073 -0.00072 2.81594 R19 2.66319 -0.00054 0.00000 -0.00077 -0.00077 2.66242 R20 2.30600 0.00001 0.00000 0.00021 0.00021 2.30621 R21 2.66073 0.00377 0.00000 -0.00169 -0.00168 2.65905 R22 2.06691 0.00065 0.00000 0.00040 0.00040 2.06731 R23 2.81244 -0.00079 0.00000 -0.00265 -0.00265 2.80979 R24 2.06650 0.00002 0.00000 -0.00557 -0.00516 2.06134 R25 2.66287 0.00005 0.00000 0.00108 0.00107 2.66394 R26 2.30624 0.00025 0.00000 0.00032 0.00032 2.30656 A1 2.10294 0.00036 0.00000 -0.00345 -0.00383 2.09911 A2 2.02623 -0.00021 0.00000 -0.00034 -0.00021 2.02602 A3 2.09382 -0.00024 0.00000 -0.00028 -0.00005 2.09377 A4 1.98341 -0.00153 0.00000 -0.00383 -0.00518 1.97823 A5 1.91074 0.00077 0.00000 0.00679 0.00707 1.91781 A6 1.88833 0.00072 0.00000 -0.00238 -0.00186 1.88647 A7 1.92339 0.00006 0.00000 -0.00034 0.00024 1.92363 A8 1.90269 0.00034 0.00000 -0.00702 -0.00688 1.89581 A9 1.85019 -0.00027 0.00000 0.00745 0.00726 1.85744 A10 1.97809 0.00082 0.00000 0.00883 0.00795 1.98604 A11 1.92648 0.00010 0.00000 0.00084 0.00217 1.92865 A12 1.89626 -0.00072 0.00000 0.00626 0.00602 1.90228 A13 1.69972 0.00124 0.00000 0.05786 0.05723 1.75695 A14 1.93837 -0.00045 0.00000 -0.01663 -0.01748 1.92090 A15 1.85909 0.00022 0.00000 -0.00245 -0.00113 1.85796 A16 1.11610 -0.00057 0.00000 -0.00813 -0.00790 1.10819 A17 1.86001 -0.00004 0.00000 0.00334 0.00253 1.86254 A18 1.04479 -0.00016 0.00000 -0.04658 -0.04611 0.99868 A19 2.68437 -0.00054 0.00000 -0.06604 -0.06548 2.61889 A20 2.06987 0.00051 0.00000 0.01981 0.01928 2.08914 A21 2.02737 0.00002 0.00000 0.00052 0.00055 2.02792 A22 1.65797 0.00101 0.00000 -0.00176 -0.00194 1.65603 A23 2.10788 -0.00069 0.00000 -0.00511 -0.00536 2.10252 A24 1.70600 -0.00001 0.00000 -0.01772 -0.01732 1.68868 A25 1.71696 -0.00055 0.00000 -0.01608 -0.01638 1.70057 A26 2.06335 -0.00017 0.00000 -0.00150 -0.00190 2.06145 A27 2.10664 0.00019 0.00000 0.00348 0.00365 2.11030 A28 2.10030 0.00004 0.00000 -0.00038 -0.00019 2.10011 A29 2.06435 0.00029 0.00000 -0.00079 -0.00106 2.06329 A30 2.10725 -0.00014 0.00000 0.00120 0.00134 2.10859 A31 2.09899 -0.00009 0.00000 -0.00098 -0.00085 2.09815 A32 1.23695 0.00048 0.00000 0.02869 0.02882 1.26576 A33 1.90356 -0.00014 0.00000 -0.00148 -0.00147 1.90209 A34 2.35117 0.00009 0.00000 0.00053 0.00052 2.35169 A35 2.02829 0.00005 0.00000 0.00103 0.00102 2.02931 A36 1.86505 -0.00027 0.00000 0.00158 0.00155 1.86660 A37 2.09414 -0.00046 0.00000 0.00384 0.00378 2.09791 A38 2.19278 0.00062 0.00000 0.00358 0.00351 2.19629 A39 1.87695 0.00216 0.00000 -0.00145 -0.00154 1.87541 A40 1.75277 -0.00107 0.00000 0.01000 0.01000 1.76277 A41 1.51324 -0.00012 0.00000 0.00146 0.00155 1.51479 A42 1.87008 -0.00067 0.00000 -0.00037 -0.00035 1.86974 A43 2.19746 0.00005 0.00000 -0.00477 -0.00494 2.19252 A44 2.12010 0.00018 0.00000 0.00080 0.00088 2.12099 A45 1.90241 0.00023 0.00000 0.00006 0.00006 1.90247 A46 2.35114 0.00011 0.00000 0.00189 0.00189 2.35302 A47 2.02959 -0.00033 0.00000 -0.00201 -0.00202 2.02758 A48 1.88367 0.00086 0.00000 0.00022 0.00022 1.88389 A49 0.89819 -0.00035 0.00000 -0.00661 -0.00683 0.89137 A50 1.48028 0.00017 0.00000 -0.02229 -0.02241 1.45786 A51 1.42461 -0.00007 0.00000 0.01649 0.01617 1.44078 D1 -0.45292 -0.00007 0.00000 -0.06407 -0.06370 -0.51662 D2 -2.61168 0.00036 0.00000 -0.06605 -0.06566 -2.67734 D3 1.66270 -0.00012 0.00000 -0.07716 -0.07703 1.58567 D4 3.05450 0.00025 0.00000 -0.05217 -0.05200 3.00250 D5 0.89574 0.00068 0.00000 -0.05416 -0.05397 0.84177 D6 -1.11306 0.00020 0.00000 -0.06527 -0.06533 -1.17840 D7 0.57331 -0.00008 0.00000 0.01136 0.01132 0.58463 D8 -2.73768 0.00032 0.00000 0.00755 0.00746 -2.73021 D9 -2.94819 -0.00040 0.00000 -0.00104 -0.00090 -2.94910 D10 0.02400 -0.00001 0.00000 -0.00485 -0.00476 0.01924 D11 -0.15067 0.00060 0.00000 0.09049 0.09014 -0.06052 D12 -2.33745 0.00049 0.00000 0.10520 0.10562 -2.23184 D13 1.91213 0.00090 0.00000 0.09704 0.09777 2.00990 D14 -1.28097 0.00076 0.00000 0.07582 0.07569 -1.20528 D15 2.00120 0.00055 0.00000 0.09634 0.09582 2.09702 D16 -0.18559 0.00044 0.00000 0.11105 0.11130 -0.07429 D17 -2.21918 0.00085 0.00000 0.10290 0.10345 -2.11574 D18 0.87090 0.00070 0.00000 0.08168 0.08136 0.95227 D19 -2.25824 0.00045 0.00000 0.10108 0.10072 -2.15752 D20 1.83816 0.00034 0.00000 0.11579 0.11619 1.95436 D21 -0.19543 0.00075 0.00000 0.10763 0.10835 -0.08709 D22 2.89465 0.00061 0.00000 0.08641 0.08626 2.98091 D23 0.67734 -0.00025 0.00000 -0.07283 -0.07299 0.60435 D24 -2.87468 -0.00082 0.00000 -0.03632 -0.03613 -2.91081 D25 -1.09659 -0.00091 0.00000 -0.05532 -0.05554 -1.15214 D26 2.85773 0.00016 0.00000 -0.07813 -0.07789 2.77983 D27 -0.69430 -0.00041 0.00000 -0.04161 -0.04103 -0.73533 D28 1.08379 -0.00050 0.00000 -0.06061 -0.06045 1.02334 D29 -1.40689 0.00001 0.00000 -0.08410 -0.08438 -1.49127 D30 1.32428 -0.00056 0.00000 -0.04758 -0.04752 1.27675 D31 3.10236 -0.00065 0.00000 -0.06658 -0.06694 3.03543 D32 2.19307 0.00056 0.00000 -0.01143 -0.01175 2.18131 D33 -1.35895 -0.00001 0.00000 0.02508 0.02510 -1.33385 D34 0.41913 -0.00010 0.00000 0.00608 0.00569 0.42482 D35 2.48257 0.00045 0.00000 -0.01318 -0.01372 2.46885 D36 1.02672 0.00067 0.00000 -0.05189 -0.05247 0.97424 D37 0.52064 0.00009 0.00000 0.00398 0.00400 0.52463 D38 -0.93522 0.00031 0.00000 -0.03473 -0.03476 -0.96997 D39 -1.89271 -0.00013 0.00000 -0.04209 -0.04336 -1.93607 D40 2.93462 0.00009 0.00000 -0.08080 -0.08211 2.85251 D41 -0.76975 0.00023 0.00000 -0.04378 -0.04271 -0.81246 D42 -2.22560 0.00046 0.00000 -0.08250 -0.08146 -2.30707 D43 -0.60756 0.00004 0.00000 0.02127 0.02164 -0.58593 D44 2.70531 -0.00039 0.00000 0.01077 0.01103 2.71634 D45 2.96397 0.00045 0.00000 -0.01872 -0.01859 2.94538 D46 -0.00635 0.00002 0.00000 -0.02922 -0.02919 -0.03554 D47 1.13835 0.00132 0.00000 0.01363 0.01354 1.15189 D48 -1.83196 0.00089 0.00000 0.00314 0.00293 -1.82903 D49 1.34299 0.00079 0.00000 0.00472 0.00448 1.34747 D50 -2.21859 0.00051 0.00000 0.04838 0.04784 -2.17075 D51 -0.39900 -0.00007 0.00000 0.01503 0.01511 -0.38389 D52 1.15188 0.00047 0.00000 -0.04916 -0.04929 1.10259 D53 3.10446 -0.00001 0.00000 -0.04589 -0.04602 3.05844 D54 -1.05974 0.00011 0.00000 -0.04437 -0.04433 -1.10408 D55 -0.93876 -0.00026 0.00000 -0.06594 -0.06561 -1.00437 D56 1.01382 -0.00074 0.00000 -0.06267 -0.06234 0.95148 D57 3.13280 -0.00062 0.00000 -0.06114 -0.06066 3.07215 D58 -3.08230 0.00061 0.00000 -0.05181 -0.05188 -3.13418 D59 -1.12972 0.00013 0.00000 -0.04854 -0.04861 -1.17833 D60 0.98927 0.00024 0.00000 -0.04702 -0.04693 0.94234 D61 -0.02816 0.00034 0.00000 0.00829 0.00822 -0.01994 D62 -3.00118 -0.00005 0.00000 0.01186 0.01183 -2.98935 D63 2.94280 0.00078 0.00000 0.01914 0.01915 2.96195 D64 -0.03022 0.00039 0.00000 0.02272 0.02277 -0.00746 D65 -0.69557 0.00011 0.00000 0.00977 0.00960 -0.68597 D66 0.87568 0.00043 0.00000 -0.03108 -0.03135 0.84433 D67 0.00076 0.00033 0.00000 -0.00345 -0.00346 -0.00270 D68 -2.64119 0.00031 0.00000 -0.02004 -0.02006 -2.66124 D69 3.12155 0.00038 0.00000 0.00111 0.00112 3.12266 D70 0.47960 0.00036 0.00000 -0.01547 -0.01548 0.46412 D71 -0.00175 0.00028 0.00000 0.00459 0.00459 0.00284 D72 -3.12686 0.00024 0.00000 0.00097 0.00097 -3.12590 D73 1.87195 -0.00135 0.00000 0.01150 0.01148 1.88343 D74 0.00048 -0.00077 0.00000 0.00097 0.00097 0.00146 D75 -2.68544 0.00020 0.00000 0.01021 0.01018 -2.67526 D76 -1.80553 -0.00175 0.00000 0.02934 0.02933 -1.77620 D77 2.60618 -0.00116 0.00000 0.01880 0.01883 2.62501 D78 -0.07974 -0.00020 0.00000 0.02804 0.02803 -0.05171 D79 -1.95946 -0.00074 0.00000 -0.00056 -0.00049 -1.95995 D80 1.19320 -0.00099 0.00000 0.00654 0.00662 1.19982 D81 -0.00158 0.00096 0.00000 0.00181 0.00181 0.00023 D82 -3.13210 0.00071 0.00000 0.00891 0.00892 -3.12318 D83 2.70885 0.00003 0.00000 -0.00867 -0.00876 2.70009 D84 -0.42168 -0.00022 0.00000 -0.00157 -0.00165 -0.42333 D85 0.52380 -0.00043 0.00000 0.00534 0.00476 0.52856 D86 -0.37957 -0.00005 0.00000 0.00943 0.00982 -0.36975 D87 -1.38436 -0.00305 0.00000 0.00699 0.00647 -1.37789 D88 -2.28773 -0.00267 0.00000 0.01108 0.01153 -2.27620 D89 2.27281 -0.00175 0.00000 0.01801 0.01750 2.29031 D90 1.36944 -0.00137 0.00000 0.02210 0.02256 1.39200 D91 0.00205 -0.00075 0.00000 -0.00398 -0.00398 -0.00193 D92 3.13487 -0.00055 0.00000 -0.00958 -0.00958 3.12530 Item Value Threshold Converged? Maximum Force 0.003772 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.172632 0.001800 NO RMS Displacement 0.044977 0.001200 NO Predicted change in Energy=-6.176030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520998 -1.008983 2.109057 2 6 0 0.777824 -0.504236 2.640148 3 6 0 0.779911 0.993588 2.903627 4 6 0 -0.478921 1.673545 2.505981 5 6 0 -1.693759 1.009672 2.642753 6 6 0 -1.713123 -0.374798 2.450429 7 1 0 1.656185 1.480217 2.399055 8 1 0 1.610432 -0.775836 1.935490 9 1 0 0.991784 -1.039602 3.607035 10 1 0 -0.532336 -2.059124 1.773956 11 1 0 -0.445228 2.773977 2.465117 12 1 0 -2.635800 1.569775 2.745710 13 1 0 -2.671326 -0.914762 2.407756 14 1 0 0.903321 1.171679 4.012311 15 6 0 -1.542175 -0.415843 -0.476045 16 6 0 -0.246269 -0.089136 0.183027 17 6 0 -0.223910 1.304557 0.375599 18 6 0 -1.502786 1.841242 -0.160357 19 8 0 -2.273190 0.773730 -0.664473 20 1 0 0.627656 -0.728092 0.025644 21 1 0 0.672481 1.922980 0.438181 22 8 0 -1.992138 2.954559 -0.264645 23 8 0 -2.066971 -1.441742 -0.877893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491230 0.000000 3 C 2.516743 1.520823 0.000000 4 C 2.712061 2.517964 1.484965 0.000000 5 C 2.394821 2.898388 2.487440 1.391138 0.000000 6 C 1.392797 2.501512 2.879772 2.392081 1.397899 7 H 3.319690 2.183506 1.122166 2.146506 3.391597 8 H 2.151157 1.124075 2.181265 3.269606 3.821772 9 H 2.129174 1.125729 2.161836 3.276654 3.513048 10 H 1.102369 2.210087 3.509587 3.804147 3.394292 11 H 3.800434 3.503309 2.205230 1.101705 2.168676 12 H 3.395247 3.995684 3.467565 2.172640 1.100798 13 H 2.173018 3.481260 3.974761 3.393468 2.171246 14 H 3.225886 2.169625 1.129658 2.105111 2.940538 15 C 2.842072 3.885983 4.335984 3.793222 3.432488 16 C 2.152019 2.694163 3.102740 2.925283 3.058244 17 C 2.906132 3.066494 2.737752 2.177088 2.717978 18 C 3.773318 4.306423 3.913722 2.861080 2.930086 19 O 3.733726 4.675724 4.701180 3.752445 3.365880 20 H 2.395604 2.628364 3.357105 3.625527 3.906156 21 H 3.579473 3.278892 2.636994 2.379862 3.360560 22 O 4.848544 5.298469 4.644094 3.406933 3.510638 23 O 3.391045 4.620432 5.323107 4.865955 4.306236 6 7 8 9 10 6 C 0.000000 7 H 3.846551 0.000000 8 H 3.387035 2.303641 0.000000 9 H 3.015994 2.872304 1.801766 0.000000 10 H 2.165369 4.208005 2.502874 2.592787 0.000000 11 H 3.394489 2.468626 4.136110 4.232300 4.883047 12 H 2.172531 4.306892 4.918214 4.550834 4.305551 13 H 1.100698 4.946044 4.309963 3.856453 2.507298 14 H 3.417140 1.806819 2.933599 2.249853 4.184427 15 C 2.931750 4.700080 3.985476 4.845778 2.963554 16 C 2.715579 3.315566 2.643864 3.762976 2.548282 17 C 3.056617 2.767668 3.182153 4.173149 3.655801 18 C 3.430930 4.081670 4.575347 5.358674 4.460515 19 O 3.366809 5.032327 4.923766 5.673976 4.123296 20 H 3.388752 3.401115 2.148404 3.613307 2.484718 21 H 3.875568 2.238022 3.225724 4.349768 4.369557 22 O 4.305124 4.751762 5.633378 6.312449 5.605705 23 O 3.513019 5.756573 4.677803 5.443553 3.125471 11 12 13 14 15 11 H 0.000000 12 H 2.515440 0.000000 13 H 4.308782 2.507669 0.000000 14 H 2.603796 3.779965 4.439137 0.000000 15 C 4.475341 3.939340 3.136911 5.352197 0.000000 16 C 3.666732 3.876749 3.392930 4.192210 1.490129 17 C 2.564032 3.391899 3.878774 3.809722 2.328711 18 C 2.980190 3.130916 3.944141 4.863006 2.279396 19 O 4.139657 3.520585 3.528187 5.667529 1.408890 20 H 4.400749 4.830020 4.073400 4.424775 2.248857 21 H 2.466158 4.048971 4.807603 3.659529 3.348223 22 O 3.142792 3.375524 4.751281 5.463945 3.406870 23 O 5.619435 4.745872 3.382076 6.290207 1.220394 16 17 18 19 20 16 C 0.000000 17 C 1.407111 0.000000 18 C 2.328756 1.486878 0.000000 19 O 2.360339 2.358617 1.409694 0.000000 20 H 1.093974 2.231433 3.342882 3.338657 0.000000 21 H 2.226615 1.090816 2.257590 3.348670 2.683352 22 O 3.537307 2.501809 1.220580 2.234920 4.528742 23 O 2.504007 3.536987 3.407514 2.235261 2.930305 21 22 23 21 H 0.000000 22 O 2.942500 0.000000 23 O 4.534093 4.439498 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 -1.298553 1.360308 0.296713 2 6 0 -2.370423 0.777023 -0.560398 3 6 0 -2.413437 -0.742678 -0.520892 4 6 0 -1.332824 -1.351536 0.295619 5 6 0 -0.885838 -0.702120 1.441799 6 6 0 -0.879928 0.695757 1.446934 7 1 0 -2.393677 -1.163621 -1.560927 8 1 0 -2.250306 1.134815 -1.619219 9 1 0 -3.360440 1.174128 -0.200622 10 1 0 -1.136766 2.446315 0.198573 11 1 0 -1.184324 -2.436441 0.174442 12 1 0 -0.407738 -1.262993 2.259478 13 1 0 -0.402762 1.244634 2.273120 14 1 0 -3.389296 -1.070888 -0.056023 15 6 0 1.485075 1.132831 -0.229635 16 6 0 0.285808 0.708551 -1.005670 17 6 0 0.279213 -0.698521 -1.013816 18 6 0 1.469506 -1.146469 -0.243523 19 8 0 2.172163 -0.013822 0.215413 20 1 0 -0.120019 1.355520 -1.788942 21 1 0 -0.172639 -1.327307 -1.782150 22 8 0 1.949093 -2.231070 0.045356 23 8 0 1.977041 2.208262 0.071666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567763 0.8505416 0.6472032 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 468.1097136888 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010414 -0.001483 0.000261 Ang= -1.21 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) = -0.511744791713E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235644 -0.000990942 0.000772988 2 6 0.000612941 -0.000742851 0.000406523 3 6 0.002852126 0.000942031 0.003249320 4 6 -0.003446636 0.001977720 -0.001475152 5 6 -0.000852443 0.000367794 0.000198044 6 6 0.000310524 -0.000441159 -0.000762562 7 1 0.000422688 -0.000890976 0.000108531 8 1 -0.000216800 0.000328362 0.001124968 9 1 -0.000436852 -0.000833566 -0.000257564 10 1 -0.000162059 -0.000210445 0.000253585 11 1 -0.000766491 0.000500633 0.000324628 12 1 0.000168462 -0.000059663 -0.000234436 13 1 0.000177875 -0.000108624 -0.000096618 14 1 0.001252782 -0.000451528 -0.001379006 15 6 -0.000124682 0.000171186 -0.000204307 16 6 -0.000479711 -0.000114189 -0.002608078 17 6 0.000877634 -0.001529446 0.001048329 18 6 -0.000346984 0.000685773 -0.000435823 19 8 0.000045119 -0.000079474 0.000628487 20 1 -0.000498783 -0.000232643 0.000127367 21 1 0.000534099 0.001815887 -0.001172447 22 8 -0.000061467 -0.000127734 0.000215335 23 8 -0.000096985 0.000023856 0.000167886 ------------------------------------------------------------------- Cartesian Forces: Max 0.003446636 RMS 0.000994211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003482905 RMS 0.000574842 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 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 --- -0.05536 0.00069 0.00603 0.00972 0.01171 Eigenvalues --- 0.01430 0.01643 0.01918 0.02110 0.02334 Eigenvalues --- 0.02678 0.02783 0.02823 0.03121 0.03287 Eigenvalues --- 0.03726 0.03838 0.04602 0.05016 0.05377 Eigenvalues --- 0.06089 0.06791 0.07709 0.08034 0.08767 Eigenvalues --- 0.09465 0.09808 0.10607 0.11183 0.11283 Eigenvalues --- 0.12140 0.13300 0.13460 0.15617 0.17163 Eigenvalues --- 0.18166 0.19178 0.22474 0.24872 0.25736 Eigenvalues --- 0.29520 0.30321 0.31047 0.32559 0.33999 Eigenvalues --- 0.35002 0.35894 0.36245 0.36467 0.36898 Eigenvalues --- 0.37766 0.39725 0.41693 0.42207 0.47493 Eigenvalues --- 0.49679 0.54003 0.69912 0.77173 0.82697 Eigenvalues --- 1.18272 1.20141 1.55363 Eigenvectors required to have negative eigenvalues: R13 D75 D7 D77 D23 1 -0.41772 0.21252 0.20412 -0.19686 0.19423 D43 D1 D83 D68 D70 1 -0.18319 -0.17357 -0.16780 0.16512 0.16096 RFO step: Lambda0=8.966364196D-06 Lambda=-9.68621520D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04727199 RMS(Int)= 0.00168422 Iteration 2 RMS(Cart)= 0.00197818 RMS(Int)= 0.00061579 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00061579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81802 0.00023 0.00000 -0.00717 -0.00688 2.81114 R2 2.63201 0.00034 0.00000 -0.00046 0.00010 2.63210 R3 2.08318 0.00013 0.00000 0.00168 0.00168 2.08485 R4 2.87394 0.00124 0.00000 0.00617 0.00555 2.87949 R5 2.12419 -0.00095 0.00000 -0.01010 -0.01010 2.11409 R6 2.12732 0.00009 0.00000 0.00861 0.00861 2.13593 R7 2.80618 0.00348 0.00000 0.03643 0.03523 2.84140 R8 2.12059 -0.00011 0.00000 -0.00451 -0.00451 2.11608 R9 2.13474 -0.00129 0.00000 -0.02529 -0.02529 2.10945 R10 4.98320 0.00243 0.00000 0.04821 0.04789 5.03109 R11 2.62887 0.00061 0.00000 0.00311 0.00314 2.63201 R12 2.08192 0.00039 0.00000 0.00207 0.00274 2.08466 R13 4.11410 0.00062 0.00000 -0.03057 -0.03073 4.08337 R14 2.64165 0.00148 0.00000 0.00007 0.00068 2.64232 R15 2.08021 -0.00020 0.00000 -0.00028 -0.00028 2.07993 R16 2.08002 -0.00010 0.00000 -0.00055 -0.00055 2.07946 R17 4.66036 -0.00009 0.00000 -0.07163 -0.07137 4.58900 R18 2.81594 0.00008 0.00000 -0.00140 -0.00135 2.81459 R19 2.66242 -0.00034 0.00000 0.00017 0.00014 2.66256 R20 2.30621 -0.00003 0.00000 0.00041 0.00041 2.30662 R21 2.65905 0.00081 0.00000 0.00084 0.00090 2.65995 R22 2.06731 -0.00028 0.00000 -0.00428 -0.00428 2.06303 R23 2.80979 0.00059 0.00000 0.00938 0.00937 2.81916 R24 2.06134 0.00129 0.00000 0.01017 0.01060 2.07194 R25 2.66394 -0.00032 0.00000 -0.00190 -0.00197 2.66197 R26 2.30656 -0.00011 0.00000 -0.00034 -0.00034 2.30622 A1 2.09911 0.00035 0.00000 -0.00787 -0.00830 2.09080 A2 2.02602 -0.00008 0.00000 0.00523 0.00550 2.03152 A3 2.09377 -0.00017 0.00000 -0.00045 -0.00021 2.09356 A4 1.97823 -0.00006 0.00000 0.00772 0.00508 1.98331 A5 1.91781 0.00010 0.00000 0.01038 0.01099 1.92880 A6 1.88647 -0.00030 0.00000 -0.03892 -0.03776 1.84872 A7 1.92363 -0.00004 0.00000 -0.00612 -0.00528 1.91835 A8 1.89581 0.00050 0.00000 0.02566 0.02622 1.92202 A9 1.85744 -0.00022 0.00000 0.00038 -0.00005 1.85739 A10 1.98604 0.00010 0.00000 -0.00527 -0.00526 1.98078 A11 1.92865 0.00012 0.00000 -0.00518 -0.00400 1.92465 A12 1.90228 -0.00078 0.00000 -0.00744 -0.00689 1.89539 A13 1.75695 0.00094 0.00000 0.08559 0.08444 1.84139 A14 1.92090 0.00017 0.00000 0.00274 0.00096 1.92186 A15 1.85796 0.00065 0.00000 0.00427 0.00386 1.86182 A16 1.10819 -0.00074 0.00000 -0.03061 -0.02991 1.07828 A17 1.86254 -0.00028 0.00000 0.01230 0.01264 1.87518 A18 0.99868 0.00049 0.00000 -0.03068 -0.02720 0.97147 A19 2.61889 -0.00014 0.00000 -0.07706 -0.07636 2.54253 A20 2.08914 -0.00032 0.00000 -0.00349 -0.00424 2.08490 A21 2.02792 -0.00021 0.00000 0.00837 0.00838 2.03631 A22 1.65603 0.00048 0.00000 0.00683 0.00618 1.66221 A23 2.10252 0.00048 0.00000 -0.00949 -0.00881 2.09371 A24 1.68868 -0.00015 0.00000 0.00265 0.00332 1.69200 A25 1.70057 -0.00020 0.00000 0.00303 0.00288 1.70345 A26 2.06145 -0.00040 0.00000 0.00659 0.00571 2.06716 A27 2.11030 0.00008 0.00000 -0.00777 -0.00740 2.10289 A28 2.10011 0.00035 0.00000 -0.00131 -0.00086 2.09925 A29 2.06329 0.00079 0.00000 0.00023 -0.00018 2.06311 A30 2.10859 -0.00054 0.00000 -0.00296 -0.00284 2.10575 A31 2.09815 -0.00019 0.00000 0.00548 0.00566 2.10380 A32 1.26576 0.00021 0.00000 0.01141 0.01137 1.27714 A33 1.90209 0.00012 0.00000 0.00146 0.00152 1.90361 A34 2.35169 -0.00001 0.00000 -0.00086 -0.00092 2.35078 A35 2.02931 -0.00010 0.00000 -0.00046 -0.00052 2.02879 A36 1.86660 0.00003 0.00000 0.00170 0.00153 1.86813 A37 2.09791 -0.00024 0.00000 0.01366 0.01327 2.11119 A38 2.19629 0.00043 0.00000 0.00725 0.00675 2.20304 A39 1.87541 0.00106 0.00000 -0.00878 -0.00874 1.86667 A40 1.76277 -0.00055 0.00000 0.01111 0.01110 1.77388 A41 1.51479 -0.00035 0.00000 -0.00926 -0.00907 1.50572 A42 1.86974 -0.00051 0.00000 -0.00350 -0.00341 1.86633 A43 2.19252 0.00053 0.00000 0.03508 0.03468 2.22721 A44 2.12099 -0.00007 0.00000 -0.02861 -0.02825 2.09274 A45 1.90247 0.00022 0.00000 0.00045 0.00040 1.90286 A46 2.35302 -0.00010 0.00000 -0.00254 -0.00256 2.35046 A47 2.02758 -0.00012 0.00000 0.00229 0.00228 2.02985 A48 1.88389 0.00015 0.00000 -0.00015 -0.00021 1.88367 A49 0.89137 0.00046 0.00000 0.01090 0.01055 0.90192 A50 1.45786 0.00057 0.00000 -0.01800 -0.01883 1.43903 A51 1.44078 0.00006 0.00000 0.02068 0.02040 1.46118 D1 -0.51662 0.00036 0.00000 -0.07957 -0.07920 -0.59582 D2 -2.67734 0.00038 0.00000 -0.08507 -0.08448 -2.76183 D3 1.58567 0.00075 0.00000 -0.06934 -0.06923 1.51645 D4 3.00250 0.00012 0.00000 -0.07092 -0.07093 2.93158 D5 0.84177 0.00013 0.00000 -0.07642 -0.07621 0.76557 D6 -1.17840 0.00051 0.00000 -0.06069 -0.06095 -1.23934 D7 0.58463 -0.00036 0.00000 -0.00227 -0.00286 0.58177 D8 -2.73021 0.00001 0.00000 0.01620 0.01582 -2.71440 D9 -2.94910 -0.00009 0.00000 -0.01013 -0.01030 -2.95939 D10 0.01924 0.00028 0.00000 0.00835 0.00838 0.02762 D11 -0.06052 0.00020 0.00000 0.10541 0.10497 0.04444 D12 -2.23184 -0.00019 0.00000 0.10985 0.11076 -2.12108 D13 2.00990 0.00055 0.00000 0.10233 0.10183 2.11173 D14 -1.20528 0.00063 0.00000 0.10478 0.10630 -1.09898 D15 2.09702 0.00026 0.00000 0.11998 0.11908 2.21610 D16 -0.07429 -0.00013 0.00000 0.12441 0.12486 0.05057 D17 -2.11574 0.00061 0.00000 0.11690 0.11594 -1.99980 D18 0.95227 0.00069 0.00000 0.11934 0.12041 1.07267 D19 -2.15752 0.00027 0.00000 0.13182 0.13130 -2.02622 D20 1.95436 -0.00012 0.00000 0.13625 0.13709 2.09144 D21 -0.08709 0.00061 0.00000 0.12874 0.12816 0.04108 D22 2.98091 0.00070 0.00000 0.13119 0.13263 3.11354 D23 0.60435 -0.00054 0.00000 -0.06820 -0.06792 0.53644 D24 -2.91081 -0.00058 0.00000 -0.08316 -0.08268 -2.99349 D25 -1.15214 -0.00059 0.00000 -0.07469 -0.07462 -1.22676 D26 2.77983 -0.00018 0.00000 -0.07685 -0.07636 2.70348 D27 -0.73533 -0.00022 0.00000 -0.09180 -0.09112 -0.82645 D28 1.02334 -0.00023 0.00000 -0.08334 -0.08306 0.94028 D29 -1.49127 -0.00008 0.00000 -0.05870 -0.05884 -1.55011 D30 1.27675 -0.00011 0.00000 -0.07365 -0.07360 1.20315 D31 3.03543 -0.00013 0.00000 -0.06519 -0.06554 2.96988 D32 2.18131 0.00021 0.00000 0.02373 0.02362 2.20493 D33 -1.33385 0.00017 0.00000 0.00878 0.00886 -1.32499 D34 0.42482 0.00016 0.00000 0.01724 0.01692 0.44174 D35 2.46885 -0.00039 0.00000 -0.04486 -0.04593 2.42292 D36 0.97424 0.00001 0.00000 -0.08533 -0.08621 0.88803 D37 0.52463 -0.00006 0.00000 0.00076 0.00114 0.52577 D38 -0.96997 0.00034 0.00000 -0.03970 -0.03914 -1.00911 D39 -1.93607 -0.00082 0.00000 -0.10352 -0.10486 -2.04093 D40 2.85251 -0.00042 0.00000 -0.14399 -0.14514 2.70738 D41 -0.81246 -0.00023 0.00000 -0.02174 -0.02257 -0.83504 D42 -2.30707 0.00017 0.00000 -0.06221 -0.06285 -2.36992 D43 -0.58593 0.00045 0.00000 -0.01818 -0.01726 -0.60319 D44 2.71634 0.00023 0.00000 -0.00058 -0.00018 2.71616 D45 2.94538 0.00065 0.00000 -0.00649 -0.00575 2.93963 D46 -0.03554 0.00043 0.00000 0.01111 0.01133 -0.02421 D47 1.15189 0.00085 0.00000 -0.00934 -0.00898 1.14291 D48 -1.82903 0.00063 0.00000 0.00826 0.00810 -1.82094 D49 1.34747 0.00014 0.00000 0.01790 0.01756 1.36502 D50 -2.17075 -0.00008 0.00000 0.00423 0.00378 -2.16697 D51 -0.38389 -0.00026 0.00000 0.00680 0.00720 -0.37670 D52 1.10259 0.00088 0.00000 -0.02324 -0.02332 1.07928 D53 3.05844 0.00044 0.00000 -0.02540 -0.02545 3.03300 D54 -1.10408 0.00027 0.00000 -0.05579 -0.05554 -1.15961 D55 -1.00437 0.00114 0.00000 -0.02142 -0.02075 -1.02511 D56 0.95148 0.00071 0.00000 -0.02358 -0.02287 0.92861 D57 3.07215 0.00054 0.00000 -0.05396 -0.05296 3.01918 D58 -3.13418 0.00073 0.00000 -0.01289 -0.01305 3.13595 D59 -1.17833 0.00029 0.00000 -0.01505 -0.01518 -1.19351 D60 0.94234 0.00012 0.00000 -0.04544 -0.04527 0.89707 D61 -0.01994 0.00041 0.00000 0.05380 0.05369 0.03375 D62 -2.98935 0.00008 0.00000 0.03630 0.03591 -2.95344 D63 2.96195 0.00060 0.00000 0.03568 0.03602 2.99798 D64 -0.00746 0.00027 0.00000 0.01819 0.01824 0.01079 D65 -0.68597 -0.00042 0.00000 0.00454 0.00478 -0.68119 D66 0.84433 0.00021 0.00000 -0.03634 -0.03630 0.80803 D67 -0.00270 0.00011 0.00000 -0.00995 -0.00995 -0.01265 D68 -2.66124 -0.00041 0.00000 -0.05250 -0.05268 -2.71392 D69 3.12266 0.00038 0.00000 0.00043 0.00050 3.12317 D70 0.46412 -0.00014 0.00000 -0.04211 -0.04222 0.42190 D71 0.00284 0.00013 0.00000 0.01519 0.01521 0.01804 D72 -3.12590 -0.00009 0.00000 0.00697 0.00693 -3.11897 D73 1.88343 -0.00069 0.00000 0.00826 0.00830 1.89174 D74 0.00146 -0.00029 0.00000 0.00092 0.00092 0.00237 D75 -2.67526 -0.00010 0.00000 0.00445 0.00417 -2.67108 D76 -1.77620 -0.00037 0.00000 0.05604 0.05613 -1.72007 D77 2.62501 0.00002 0.00000 0.04870 0.04875 2.67375 D78 -0.05171 0.00022 0.00000 0.05223 0.05200 0.00030 D79 -1.95995 -0.00038 0.00000 0.01463 0.01460 -1.94535 D80 1.19982 -0.00066 0.00000 -0.00006 -0.00003 1.19979 D81 0.00023 0.00038 0.00000 0.00839 0.00840 0.00863 D82 -3.12318 0.00010 0.00000 -0.00630 -0.00624 -3.12942 D83 2.70009 0.00040 0.00000 0.02524 0.02510 2.72518 D84 -0.42333 0.00011 0.00000 0.01055 0.01046 -0.41287 D85 0.52856 0.00030 0.00000 0.01920 0.01834 0.54690 D86 -0.36975 -0.00012 0.00000 0.00766 0.00789 -0.36187 D87 -1.37789 -0.00086 0.00000 0.03029 0.02969 -1.34820 D88 -2.27620 -0.00128 0.00000 0.01875 0.01924 -2.25696 D89 2.29031 -0.00057 0.00000 0.02481 0.02434 2.31465 D90 1.39200 -0.00099 0.00000 0.01327 0.01388 1.40588 D91 -0.00193 -0.00031 0.00000 -0.01462 -0.01462 -0.01655 D92 3.12530 -0.00009 0.00000 -0.00306 -0.00306 3.12223 Item Value Threshold Converged? Maximum Force 0.003483 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.245381 0.001800 NO RMS Displacement 0.046913 0.001200 NO Predicted change in Energy=-6.552213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512004 -1.018657 2.104813 2 6 0 0.766328 -0.529746 2.687701 3 6 0 0.813471 0.981640 2.875677 4 6 0 -0.464858 1.673585 2.491077 5 6 0 -1.677317 1.004358 2.639311 6 6 0 -1.706939 -0.376335 2.420383 7 1 0 1.673493 1.416894 2.305745 8 1 0 1.633963 -0.863563 2.065340 9 1 0 0.870629 -1.049233 3.686099 10 1 0 -0.524395 -2.066178 1.758805 11 1 0 -0.443464 2.776290 2.467942 12 1 0 -2.615451 1.567865 2.756776 13 1 0 -2.666170 -0.911365 2.353232 14 1 0 0.983520 1.200775 3.956942 15 6 0 -1.527509 -0.408682 -0.477554 16 6 0 -0.234173 -0.054916 0.170902 17 6 0 -0.239447 1.338752 0.368286 18 6 0 -1.540267 1.846958 -0.156277 19 8 0 -2.293736 0.761786 -0.645144 20 1 0 0.648181 -0.685341 0.045027 21 1 0 0.625868 2.009523 0.426941 22 8 0 -2.057052 2.948779 -0.247381 23 8 0 -2.032008 -1.445825 -0.877181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487590 0.000000 3 C 2.520377 1.523761 0.000000 4 C 2.720219 2.531630 1.503606 0.000000 5 C 2.395043 2.885692 2.502081 1.392801 0.000000 6 C 1.392850 2.492397 2.898940 2.397903 1.398257 7 H 3.278517 2.181341 1.119780 2.161662 3.392548 8 H 2.151926 1.118731 2.175921 3.320154 3.844886 9 H 2.100731 1.130285 2.187350 3.259654 3.435846 10 H 1.103258 2.211207 3.510910 3.811247 3.395985 11 H 3.812897 3.527289 2.228655 1.103155 2.165988 12 H 3.397004 3.980097 3.480704 2.169521 1.100651 13 H 2.171096 3.469805 3.995538 3.398050 2.174780 14 H 3.254666 2.157047 1.116275 2.114263 2.975699 15 C 2.841116 3.910906 4.319415 3.778602 3.425489 16 C 2.178531 2.749680 3.080230 2.902438 3.049225 17 C 2.940610 3.143652 2.742841 2.160825 2.708661 18 C 3.792308 4.365468 3.934667 2.862699 2.923024 19 O 3.729184 4.705305 4.700984 3.743268 3.350591 20 H 2.387436 2.649885 3.289184 3.575828 3.872123 21 H 3.644157 3.402742 2.662339 2.358643 3.348074 22 O 4.864210 5.355960 4.675791 3.414725 3.501137 23 O 3.374193 4.623664 5.298423 4.850963 4.300572 6 7 8 9 10 6 C 0.000000 7 H 3.828333 0.000000 8 H 3.394860 2.293435 0.000000 9 H 2.949353 2.937985 1.801114 0.000000 10 H 2.166025 4.154714 2.489731 2.587417 0.000000 11 H 3.396716 2.521065 4.210264 4.224379 4.894786 12 H 2.172204 4.315235 4.944436 4.457084 4.309841 13 H 1.100405 4.925010 4.310025 3.782128 2.504823 14 H 3.476616 1.802560 2.874496 2.269061 4.216468 15 C 2.903667 4.617997 4.082663 4.847409 2.958857 16 C 2.707862 3.219157 2.780780 3.816525 2.578923 17 C 3.050599 2.723819 3.352588 4.235873 3.688941 18 C 3.407344 4.071211 4.728450 5.381839 4.473497 19 O 3.322214 4.987566 5.041359 5.661507 4.111803 20 H 3.359225 3.252922 2.255037 3.665966 2.493729 21 H 3.886916 2.231284 3.457633 4.476383 4.439404 22 O 4.277374 4.773058 5.788456 6.326743 5.614590 23 O 3.481868 5.661883 4.736750 5.422740 3.099381 11 12 13 14 15 11 H 0.000000 12 H 2.502248 0.000000 13 H 4.307248 2.512369 0.000000 14 H 2.595314 3.811528 4.511459 0.000000 15 C 4.471593 3.943506 3.092344 5.344191 0.000000 16 C 3.651839 3.871776 3.377970 4.170568 1.489417 17 C 2.552781 3.376799 3.859018 3.793829 2.329823 18 C 2.992183 3.117658 3.895336 4.868842 2.278441 19 O 4.144036 3.510886 3.453752 5.666773 1.408966 20 H 4.364068 4.804353 4.045223 4.355797 2.254609 21 H 2.428392 4.016135 4.804134 3.639079 3.361973 22 O 3.163288 3.353161 4.694137 5.475118 3.406749 23 O 5.616010 4.756929 3.335173 6.282249 1.220609 16 17 18 19 20 16 C 0.000000 17 C 1.407586 0.000000 18 C 2.330247 1.491835 0.000000 19 O 2.361087 2.362209 1.408653 0.000000 20 H 1.091709 2.233681 3.352963 3.350431 0.000000 21 H 2.251030 1.096424 2.249158 3.351164 2.721883 22 O 3.538366 2.504979 1.220400 2.235436 4.539891 23 O 2.503061 3.538125 3.406454 2.235148 2.934658 21 22 23 21 H 0.000000 22 O 2.921467 0.000000 23 O 4.550216 4.439574 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 -1.326372 1.340763 0.310801 2 6 0 -2.428367 0.751608 -0.496309 3 6 0 -2.399632 -0.770931 -0.550106 4 6 0 -1.298291 -1.379052 0.273343 5 6 0 -0.865675 -0.728055 1.426140 6 6 0 -0.859806 0.670131 1.438896 7 1 0 -2.324850 -1.120352 -1.611341 8 1 0 -2.421134 1.169753 -1.533932 9 1 0 -3.388202 1.105703 -0.015812 10 1 0 -1.177465 2.429855 0.216550 11 1 0 -1.136858 -2.464436 0.160066 12 1 0 -0.382607 -1.292466 2.238247 13 1 0 -0.364705 1.219793 2.253536 14 1 0 -3.360801 -1.159968 -0.136737 15 6 0 1.453407 1.157702 -0.247105 16 6 0 0.269934 0.691464 -1.021946 17 6 0 0.302505 -0.715738 -1.017637 18 6 0 1.506874 -1.120082 -0.235605 19 8 0 2.166404 0.037070 0.223005 20 1 0 -0.185580 1.323904 -1.786378 21 1 0 -0.116313 -1.397033 -1.767686 22 8 0 2.013014 -2.187814 0.069596 23 8 0 1.911964 2.250542 0.044980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586325 0.8495764 0.6453448 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9413871515 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.000672 -0.002295 -0.010608 Ang= -1.25 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) = -0.509599882166E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004678953 -0.000115173 0.000183342 2 6 -0.001045368 -0.000149670 0.001389250 3 6 -0.010348381 0.001289710 -0.005187958 4 6 0.004088424 -0.005148391 0.004722353 5 6 0.000917634 0.002332343 -0.001549426 6 6 0.002727109 -0.001898593 0.000814405 7 1 0.000580128 0.000264511 -0.000349852 8 1 0.001474575 -0.000522808 -0.001404817 9 1 0.001402744 0.002946163 -0.000848552 10 1 0.000092622 0.000778230 -0.000260507 11 1 0.000855688 -0.001233625 0.000682684 12 1 -0.000257955 -0.000148047 -0.000265272 13 1 -0.000215023 0.000412258 -0.000208943 14 1 0.002187753 0.001890378 0.005353805 15 6 0.000502068 -0.000343475 0.000918377 16 6 0.000742615 0.003732159 -0.001695655 17 6 0.000251691 -0.000285728 -0.000937306 18 6 0.000470320 -0.000910610 0.001822131 19 8 0.000579155 0.000285923 -0.000481501 20 1 0.000342664 -0.000399773 -0.000579765 21 1 -0.000842925 -0.002845155 -0.001789542 22 8 0.000146030 -0.000074478 -0.000258460 23 8 0.000027385 0.000143851 -0.000068792 ------------------------------------------------------------------- Cartesian Forces: Max 0.010348381 RMS 0.002223316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006032465 RMS 0.001022402 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05669 -0.00090 0.00642 0.00915 0.01308 Eigenvalues --- 0.01423 0.01693 0.01975 0.02191 0.02306 Eigenvalues --- 0.02696 0.02796 0.02904 0.03141 0.03281 Eigenvalues --- 0.03815 0.03861 0.04581 0.05097 0.05425 Eigenvalues --- 0.06263 0.06849 0.07686 0.08252 0.08863 Eigenvalues --- 0.09482 0.09898 0.10578 0.11183 0.11303 Eigenvalues --- 0.12233 0.13328 0.13567 0.15728 0.17175 Eigenvalues --- 0.18157 0.19245 0.22844 0.24916 0.25769 Eigenvalues --- 0.29593 0.30329 0.31097 0.32579 0.34025 Eigenvalues --- 0.35017 0.35923 0.36274 0.36488 0.36897 Eigenvalues --- 0.37815 0.39763 0.41705 0.42271 0.47591 Eigenvalues --- 0.49722 0.54020 0.70048 0.77281 0.82709 Eigenvalues --- 1.18273 1.20142 1.55448 Eigenvectors required to have negative eigenvalues: R13 D75 D77 D7 D68 1 -0.41083 0.22343 -0.21459 0.20055 0.18696 D23 D70 D83 D89 D43 1 0.18655 0.18086 -0.17469 0.16631 -0.16606 RFO step: Lambda0=1.023313500D-04 Lambda=-1.86232333D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06642164 RMS(Int)= 0.00315645 Iteration 2 RMS(Cart)= 0.00400212 RMS(Int)= 0.00078108 Iteration 3 RMS(Cart)= 0.00001151 RMS(Int)= 0.00078103 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81114 0.00177 0.00000 0.01468 0.01417 2.82530 R2 2.63210 -0.00316 0.00000 0.00277 0.00294 2.63504 R3 2.08485 -0.00066 0.00000 -0.00610 -0.00610 2.07876 R4 2.87949 -0.00118 0.00000 -0.00243 -0.00310 2.87639 R5 2.11409 0.00208 0.00000 0.01479 0.01479 2.12889 R6 2.13593 -0.00197 0.00000 -0.01870 -0.01870 2.11723 R7 2.84140 -0.00603 0.00000 -0.06340 -0.06434 2.77706 R8 2.11608 0.00073 0.00000 0.00703 0.00703 2.12310 R9 2.10945 0.00589 0.00000 0.05213 0.05213 2.16158 R10 5.03109 -0.00066 0.00000 0.08259 0.08160 5.11269 R11 2.63201 -0.00157 0.00000 0.00528 0.00573 2.63775 R12 2.08466 -0.00132 0.00000 0.00011 0.00036 2.08502 R13 4.08337 0.00209 0.00000 -0.02726 -0.02681 4.05656 R14 2.64232 -0.00023 0.00000 0.00159 0.00228 2.64460 R15 2.07993 0.00012 0.00000 -0.00049 -0.00049 2.07943 R16 2.07946 0.00000 0.00000 -0.00008 -0.00008 2.07938 R17 4.58900 0.00033 0.00000 -0.02782 -0.02700 4.56199 R18 2.81459 -0.00089 0.00000 -0.00797 -0.00803 2.80656 R19 2.66256 -0.00021 0.00000 0.00190 0.00155 2.66411 R20 2.30662 -0.00011 0.00000 0.00034 0.00034 2.30695 R21 2.65995 -0.00276 0.00000 0.00461 0.00493 2.66489 R22 2.06303 0.00057 0.00000 0.00182 0.00182 2.06485 R23 2.81916 -0.00147 0.00000 -0.00655 -0.00628 2.81288 R24 2.07194 -0.00280 0.00000 -0.01933 -0.01857 2.05337 R25 2.66197 -0.00038 0.00000 0.00218 0.00199 2.66396 R26 2.30622 -0.00011 0.00000 -0.00042 -0.00042 2.30580 A1 2.09080 -0.00088 0.00000 -0.02557 -0.02690 2.06390 A2 2.03152 0.00066 0.00000 0.00884 0.00962 2.04114 A3 2.09356 0.00028 0.00000 0.01887 0.01957 2.11314 A4 1.98331 0.00021 0.00000 -0.01091 -0.01427 1.96904 A5 1.92880 0.00014 0.00000 0.00788 0.00875 1.93756 A6 1.84872 0.00128 0.00000 0.02740 0.02770 1.87642 A7 1.91835 0.00001 0.00000 0.02513 0.02647 1.94482 A8 1.92202 -0.00197 0.00000 -0.05337 -0.05263 1.86939 A9 1.85739 0.00034 0.00000 0.00354 0.00319 1.86059 A10 1.98078 -0.00002 0.00000 -0.00534 -0.00673 1.97405 A11 1.92465 -0.00007 0.00000 0.00829 0.00957 1.93422 A12 1.89539 0.00026 0.00000 0.02587 0.02535 1.92074 A13 1.84139 -0.00026 0.00000 0.04767 0.04735 1.88873 A14 1.92186 0.00011 0.00000 -0.00329 -0.00402 1.91784 A15 1.86182 -0.00018 0.00000 0.00533 0.00758 1.86940 A16 1.07828 0.00080 0.00000 -0.00276 -0.00265 1.07563 A17 1.87518 -0.00012 0.00000 -0.03229 -0.03331 1.84187 A18 0.97147 -0.00058 0.00000 -0.02652 -0.02617 0.94531 A19 2.54253 -0.00008 0.00000 -0.07684 -0.07655 2.46598 A20 2.08490 0.00087 0.00000 0.03218 0.03175 2.11665 A21 2.03631 -0.00039 0.00000 -0.02105 -0.02088 2.01543 A22 1.66221 0.00035 0.00000 0.01296 0.01271 1.67492 A23 2.09371 -0.00051 0.00000 -0.00130 -0.00137 2.09235 A24 1.69200 0.00039 0.00000 -0.01017 -0.00993 1.68207 A25 1.70345 -0.00063 0.00000 -0.02748 -0.02805 1.67540 A26 2.06716 0.00044 0.00000 -0.01704 -0.01756 2.04960 A27 2.10289 0.00012 0.00000 0.01334 0.01368 2.11658 A28 2.09925 -0.00050 0.00000 0.00373 0.00394 2.10319 A29 2.06311 -0.00041 0.00000 -0.00994 -0.01094 2.05216 A30 2.10575 0.00053 0.00000 0.01025 0.01039 2.11614 A31 2.10380 -0.00015 0.00000 -0.00476 -0.00441 2.09940 A32 1.27714 0.00049 0.00000 0.03837 0.03854 1.31568 A33 1.90361 -0.00038 0.00000 -0.00215 -0.00214 1.90147 A34 2.35078 0.00027 0.00000 0.00401 0.00399 2.35477 A35 2.02879 0.00011 0.00000 -0.00189 -0.00191 2.02688 A36 1.86813 0.00041 0.00000 0.00018 0.00045 1.86858 A37 2.11119 -0.00042 0.00000 0.01584 0.01532 2.12651 A38 2.20304 0.00006 0.00000 0.00932 0.00818 2.21122 A39 1.86667 0.00075 0.00000 0.01845 0.02017 1.88684 A40 1.77388 -0.00045 0.00000 0.01918 0.01765 1.79152 A41 1.50572 0.00019 0.00000 0.04537 0.04624 1.55197 A42 1.86633 0.00048 0.00000 0.00294 0.00222 1.86855 A43 2.22721 -0.00102 0.00000 -0.05775 -0.05934 2.16787 A44 2.09274 0.00028 0.00000 0.01515 0.01311 2.10585 A45 1.90286 -0.00012 0.00000 -0.00463 -0.00426 1.89860 A46 2.35046 0.00009 0.00000 0.00619 0.00580 2.35627 A47 2.02985 0.00004 0.00000 -0.00165 -0.00207 2.02778 A48 1.88367 -0.00038 0.00000 0.00346 0.00331 1.88699 A49 0.90192 -0.00157 0.00000 -0.02706 -0.02719 0.87473 A50 1.43903 0.00009 0.00000 -0.05208 -0.05247 1.38656 A51 1.46118 0.00034 0.00000 -0.02102 -0.02201 1.43918 D1 -0.59582 0.00034 0.00000 -0.12523 -0.12447 -0.72029 D2 -2.76183 0.00006 0.00000 -0.15648 -0.15568 -2.91750 D3 1.51645 -0.00111 0.00000 -0.17941 -0.17959 1.33686 D4 2.93158 0.00011 0.00000 -0.13562 -0.13534 2.79623 D5 0.76557 -0.00017 0.00000 -0.16687 -0.16654 0.59903 D6 -1.23934 -0.00134 0.00000 -0.18980 -0.19046 -1.42980 D7 0.58177 -0.00045 0.00000 0.05408 0.05356 0.63534 D8 -2.71440 -0.00075 0.00000 0.02115 0.02041 -2.69398 D9 -2.95939 -0.00015 0.00000 0.06214 0.06211 -2.89728 D10 0.02762 -0.00044 0.00000 0.02922 0.02896 0.05658 D11 0.04444 -0.00024 0.00000 0.12408 0.12329 0.16773 D12 -2.12108 -0.00032 0.00000 0.12594 0.12620 -1.99489 D13 2.11173 -0.00030 0.00000 0.14496 0.14598 2.25772 D14 -1.09898 -0.00102 0.00000 0.11093 0.11122 -0.98776 D15 2.21610 0.00011 0.00000 0.14598 0.14492 2.36102 D16 0.05057 0.00003 0.00000 0.14784 0.14783 0.19841 D17 -1.99980 0.00005 0.00000 0.16686 0.16762 -1.83218 D18 1.07267 -0.00067 0.00000 0.13283 0.13286 1.20553 D19 -2.02622 -0.00064 0.00000 0.13363 0.13267 -1.89354 D20 2.09144 -0.00072 0.00000 0.13549 0.13558 2.22703 D21 0.04108 -0.00070 0.00000 0.15451 0.15537 0.19644 D22 3.11354 -0.00142 0.00000 0.12048 0.12061 -3.04904 D23 0.53644 0.00000 0.00000 -0.06080 -0.06072 0.47572 D24 -2.99349 -0.00023 0.00000 -0.03479 -0.03460 -3.02809 D25 -1.22676 -0.00084 0.00000 -0.06318 -0.06368 -1.29043 D26 2.70348 -0.00002 0.00000 -0.05637 -0.05619 2.64728 D27 -0.82645 -0.00025 0.00000 -0.03035 -0.03007 -0.85652 D28 0.94028 -0.00086 0.00000 -0.05875 -0.05915 0.88114 D29 -1.55011 -0.00020 0.00000 -0.09330 -0.09337 -1.64347 D30 1.20315 -0.00043 0.00000 -0.06728 -0.06724 1.13591 D31 2.96988 -0.00103 0.00000 -0.09567 -0.09632 2.87356 D32 2.20493 0.00000 0.00000 -0.00210 -0.00192 2.20302 D33 -1.32499 -0.00023 0.00000 0.02392 0.02421 -1.30079 D34 0.44174 -0.00084 0.00000 -0.00447 -0.00487 0.43687 D35 2.42292 0.00064 0.00000 -0.01031 -0.01129 2.41163 D36 0.88803 0.00011 0.00000 -0.02719 -0.02894 0.85910 D37 0.52577 0.00046 0.00000 0.01862 0.01898 0.54475 D38 -1.00911 -0.00008 0.00000 0.00174 0.00133 -1.00778 D39 -2.04093 0.00067 0.00000 -0.03346 -0.03398 -2.07490 D40 2.70738 0.00013 0.00000 -0.05034 -0.05163 2.65575 D41 -0.83504 -0.00055 0.00000 -0.05360 -0.05134 -0.88637 D42 -2.36992 -0.00109 0.00000 -0.07048 -0.06899 -2.43891 D43 -0.60319 -0.00008 0.00000 -0.00784 -0.00759 -0.61077 D44 2.71616 -0.00036 0.00000 -0.00836 -0.00831 2.70784 D45 2.93963 0.00012 0.00000 -0.03065 -0.03094 2.90869 D46 -0.02421 -0.00016 0.00000 -0.03117 -0.03167 -0.05588 D47 1.14291 0.00076 0.00000 0.00847 0.00852 1.15143 D48 -1.82094 0.00048 0.00000 0.00796 0.00779 -1.81314 D49 1.36502 0.00064 0.00000 0.01627 0.01663 1.38166 D50 -2.16697 0.00073 0.00000 0.05023 0.05022 -2.11675 D51 -0.37670 0.00066 0.00000 0.02080 0.02100 -0.35570 D52 1.07928 -0.00059 0.00000 -0.07004 -0.06967 1.00960 D53 3.03300 0.00001 0.00000 -0.05255 -0.05228 2.98072 D54 -1.15961 0.00031 0.00000 -0.02718 -0.02703 -1.18665 D55 -1.02511 -0.00162 0.00000 -0.10368 -0.10283 -1.12795 D56 0.92861 -0.00102 0.00000 -0.08619 -0.08544 0.84317 D57 3.01918 -0.00072 0.00000 -0.06082 -0.06020 2.95899 D58 3.13595 -0.00103 0.00000 -0.09379 -0.09347 3.04249 D59 -1.19351 -0.00044 0.00000 -0.07631 -0.07607 -1.26958 D60 0.89707 -0.00014 0.00000 -0.05093 -0.05083 0.84624 D61 0.03375 -0.00072 0.00000 -0.00039 -0.00093 0.03282 D62 -2.95344 -0.00048 0.00000 0.03111 0.03051 -2.92293 D63 2.99798 -0.00037 0.00000 0.00114 0.00084 2.99882 D64 0.01079 -0.00013 0.00000 0.03265 0.03228 0.04307 D65 -0.68119 0.00034 0.00000 0.00273 0.00271 -0.67849 D66 0.80803 0.00025 0.00000 -0.04598 -0.04628 0.76175 D67 -0.01265 0.00037 0.00000 0.00453 0.00429 -0.00836 D68 -2.71392 0.00024 0.00000 -0.04891 -0.04982 -2.76374 D69 3.12317 0.00000 0.00000 -0.00328 -0.00298 3.12019 D70 0.42190 -0.00013 0.00000 -0.05673 -0.05709 0.36481 D71 0.01804 -0.00025 0.00000 0.00762 0.00800 0.02605 D72 -3.11897 0.00004 0.00000 0.01379 0.01371 -3.10526 D73 1.89174 -0.00033 0.00000 0.01660 0.01567 1.90740 D74 0.00237 -0.00034 0.00000 -0.01402 -0.01407 -0.01169 D75 -2.67108 0.00011 0.00000 0.06774 0.06578 -2.60530 D76 -1.72007 -0.00034 0.00000 0.07561 0.07536 -1.64471 D77 2.67375 -0.00034 0.00000 0.04498 0.04562 2.71938 D78 0.00030 0.00010 0.00000 0.12675 0.12547 0.12577 D79 -1.94535 -0.00060 0.00000 -0.00999 -0.01115 -1.95650 D80 1.19979 -0.00018 0.00000 0.02341 0.02302 1.22281 D81 0.00863 0.00020 0.00000 0.01922 0.01943 0.02806 D82 -3.12942 0.00062 0.00000 0.05262 0.05360 -3.07582 D83 2.72518 -0.00062 0.00000 -0.07806 -0.08009 2.64509 D84 -0.41287 -0.00021 0.00000 -0.04466 -0.04591 -0.45878 D85 0.54690 -0.00132 0.00000 -0.01289 -0.01232 0.53458 D86 -0.36187 0.00029 0.00000 0.01081 0.01141 -0.35046 D87 -1.34820 -0.00223 0.00000 -0.06133 -0.05961 -1.40781 D88 -2.25696 -0.00062 0.00000 -0.03763 -0.03588 -2.29284 D89 2.31465 -0.00172 0.00000 0.03602 0.03659 2.35124 D90 1.40588 -0.00011 0.00000 0.05972 0.06032 1.46620 D91 -0.01655 0.00003 0.00000 -0.01636 -0.01674 -0.03329 D92 3.12223 -0.00030 0.00000 -0.04283 -0.04364 3.07859 Item Value Threshold Converged? Maximum Force 0.006032 0.000450 NO RMS Force 0.001022 0.000300 NO Maximum Displacement 0.261365 0.001800 NO RMS Displacement 0.066350 0.001200 NO Predicted change in Energy=-1.445667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538736 -0.998684 2.062044 2 6 0 0.727375 -0.553812 2.721087 3 6 0 0.825776 0.959687 2.849478 4 6 0 -0.426282 1.649885 2.509507 5 6 0 -1.663878 1.022429 2.661201 6 6 0 -1.725078 -0.352499 2.407588 7 1 0 1.665902 1.360105 2.220112 8 1 0 1.627828 -0.981808 2.196550 9 1 0 0.732321 -0.973722 3.759800 10 1 0 -0.548073 -2.011400 1.632640 11 1 0 -0.368259 2.751320 2.480518 12 1 0 -2.585937 1.605350 2.805654 13 1 0 -2.698604 -0.856030 2.310117 14 1 0 1.086196 1.245838 3.925914 15 6 0 -1.471464 -0.432083 -0.487361 16 6 0 -0.188112 -0.024218 0.139038 17 6 0 -0.271167 1.361340 0.388012 18 6 0 -1.602399 1.813805 -0.100619 19 8 0 -2.307019 0.698139 -0.596679 20 1 0 0.724845 -0.612301 0.018215 21 1 0 0.580762 2.035750 0.379278 22 8 0 -2.168539 2.891054 -0.189222 23 8 0 -1.926796 -1.480780 -0.915411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495087 0.000000 3 C 2.513397 1.522119 0.000000 4 C 2.688454 2.496391 1.469559 0.000000 5 C 2.389525 2.864649 2.497552 1.395835 0.000000 6 C 1.394404 2.480591 2.902405 2.388891 1.399461 7 H 3.232537 2.189723 1.123498 2.131890 3.375799 8 H 2.170801 1.126559 2.199774 3.353076 3.881778 9 H 2.120987 1.120390 2.139039 3.128723 3.306556 10 H 1.100031 2.221721 3.492208 3.766794 3.392208 11 H 3.777130 3.490298 2.184445 1.103343 2.168026 12 H 3.394846 3.955650 3.472548 2.180321 1.100389 13 H 2.178743 3.463750 4.001124 3.388630 2.173137 14 H 3.339505 2.195246 1.143860 2.111173 3.035180 15 C 2.773173 3.891510 4.283554 3.795816 3.473625 16 C 2.184142 2.790262 3.056554 2.911781 3.103975 17 C 2.905803 3.179329 2.724597 2.146639 2.687357 18 C 3.703861 4.358380 3.915179 2.867556 2.873621 19 O 3.615915 4.667172 4.664634 3.753849 3.336551 20 H 2.433756 2.703505 3.239967 3.556559 3.919657 21 H 3.645925 3.494481 2.705520 2.387658 3.357440 22 O 4.780640 5.359414 4.682927 3.443704 3.445482 23 O 3.320296 4.596521 5.263737 4.876748 4.373481 6 7 8 9 10 6 C 0.000000 7 H 3.803538 0.000000 8 H 3.417974 2.342341 0.000000 9 H 2.872839 2.947704 1.801596 0.000000 10 H 2.176657 4.076009 2.472367 2.690910 0.000000 11 H 3.388210 2.478124 4.242787 4.089471 4.840943 12 H 2.175478 4.298969 4.981989 4.309622 4.313899 13 H 1.100362 4.895739 4.329750 3.726484 2.533503 14 H 3.572570 1.805236 2.871667 2.253723 4.305757 15 C 2.907127 4.515021 4.136568 4.815436 2.800232 16 C 2.759774 3.112006 2.906540 3.854695 2.511834 17 C 3.021553 2.666238 3.516723 4.222376 3.605711 18 C 3.316477 4.034033 4.850444 5.303212 4.329893 19 O 3.235447 4.914937 5.109537 5.568807 3.924965 20 H 3.432014 3.102309 2.386851 3.759008 2.486798 21 H 3.890331 2.241137 3.674845 4.528557 4.384588 22 O 4.178602 4.780338 5.924810 6.240694 5.475321 23 O 3.515115 5.550640 4.750645 5.402371 2.945335 11 12 13 14 15 11 H 0.000000 12 H 2.517352 0.000000 13 H 4.297966 2.513292 0.000000 14 H 2.543833 3.856008 4.620970 0.000000 15 C 4.489924 4.029532 3.084070 5.369734 0.000000 16 C 3.635737 3.939022 3.421705 4.192533 1.485168 17 C 2.513971 3.355993 3.808367 3.791112 2.328810 18 C 3.010698 3.075259 3.760495 4.874843 2.282701 19 O 4.176539 3.532236 3.319373 5.680469 1.409788 20 H 4.309495 4.863030 4.127011 4.342046 2.260942 21 H 2.414103 4.012547 4.779620 3.668523 3.324590 22 O 3.223049 3.285808 4.535229 5.498580 3.408525 23 O 5.645533 4.879036 3.374912 6.320680 1.220787 16 17 18 19 20 16 C 0.000000 17 C 1.410197 0.000000 18 C 2.331517 1.488510 0.000000 19 O 2.356447 2.356723 1.409707 0.000000 20 H 1.092671 2.241439 3.363952 3.359694 0.000000 21 H 2.211866 1.086595 2.246276 3.328809 2.676434 22 O 3.539584 2.504644 1.220177 2.234743 4.548428 23 O 2.501292 3.538032 3.409312 2.234692 2.942297 21 22 23 21 H 0.000000 22 O 2.934858 0.000000 23 O 4.508886 4.438325 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 -1.230382 1.332076 0.380946 2 6 0 -2.413380 0.847082 -0.394026 3 6 0 -2.403562 -0.660401 -0.604371 4 6 0 -1.366878 -1.345402 0.180271 5 6 0 -0.896318 -0.812099 1.381320 6 6 0 -0.806142 0.581196 1.476648 7 1 0 -2.286600 -0.910948 -1.693312 8 1 0 -2.509514 1.398476 -1.371706 9 1 0 -3.330010 1.090687 0.202397 10 1 0 -0.980795 2.399843 0.293492 11 1 0 -1.250242 -2.423039 -0.025787 12 1 0 -0.453951 -1.454846 2.157235 13 1 0 -0.256193 1.046074 2.308659 14 1 0 -3.410163 -1.106249 -0.293905 15 6 0 1.463875 1.146705 -0.249215 16 6 0 0.294658 0.704363 -1.051082 17 6 0 0.287368 -0.705642 -1.028959 18 6 0 1.464108 -1.135871 -0.225311 19 8 0 2.132831 0.010537 0.249906 20 1 0 -0.163097 1.347880 -1.806248 21 1 0 -0.089159 -1.327360 -1.836661 22 8 0 1.964487 -2.210177 0.065066 23 8 0 1.948887 2.228069 0.043591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2608301 0.8569992 0.6516029 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 468.7778584730 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 -0.017441 -0.000990 0.011265 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) = -0.491147591479E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 0.003762419 -0.000534924 0.001111588 2 6 0.000749960 -0.000001664 -0.003312106 3 6 0.014845951 -0.002502745 0.008860054 4 6 -0.014876543 0.012163809 -0.004436091 5 6 0.001261075 -0.003179808 -0.000767883 6 6 0.000104122 0.001487879 -0.001759565 7 1 0.000696207 -0.001594946 -0.000047438 8 1 -0.003636237 0.003270302 0.000169152 9 1 -0.000008142 -0.004564485 0.002776132 10 1 -0.000863960 -0.001891192 0.002138333 11 1 -0.001676461 0.001077907 0.001606451 12 1 0.000611458 0.000179394 -0.000406255 13 1 0.000332541 -0.000337438 0.000288962 14 1 -0.001668544 -0.004919593 -0.008557871 15 6 -0.000210103 0.000223008 -0.001155528 16 6 -0.003098255 0.001139790 0.007448468 17 6 0.002785261 -0.004607904 -0.003709019 18 6 -0.000567968 -0.001561072 -0.001931365 19 8 -0.000512490 0.000702004 -0.000501670 20 1 -0.000900124 0.000758611 -0.000269439 21 1 0.003338693 0.004924994 0.001008713 22 8 -0.000322077 0.000069119 0.001182001 23 8 -0.000146780 -0.000301048 0.000264377 ------------------------------------------------------------------- Cartesian Forces: Max 0.014876543 RMS 0.003935390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012236540 RMS 0.001768565 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 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 --- -0.05791 0.00105 0.00446 0.00986 0.01269 Eigenvalues --- 0.01426 0.01519 0.01824 0.02071 0.02249 Eigenvalues --- 0.02489 0.02805 0.02875 0.03121 0.03246 Eigenvalues --- 0.03732 0.03866 0.04606 0.05346 0.05437 Eigenvalues --- 0.06165 0.06920 0.07333 0.08495 0.08945 Eigenvalues --- 0.09504 0.09830 0.10540 0.11167 0.11252 Eigenvalues --- 0.12165 0.13337 0.13733 0.15879 0.17139 Eigenvalues --- 0.17867 0.19096 0.23789 0.24605 0.25841 Eigenvalues --- 0.29427 0.30312 0.31110 0.32562 0.34002 Eigenvalues --- 0.35068 0.35904 0.35978 0.36491 0.36841 Eigenvalues --- 0.37795 0.39617 0.41702 0.41928 0.47626 Eigenvalues --- 0.49553 0.53652 0.69891 0.77260 0.82713 Eigenvalues --- 1.18255 1.20129 1.54936 Eigenvectors required to have negative eigenvalues: R13 D77 D75 D7 D68 1 -0.41632 -0.22088 0.20514 0.19436 0.19361 D70 D23 D43 D89 D1 1 0.18932 0.18232 -0.17336 0.16847 -0.16669 RFO step: Lambda0=3.064464403D-07 Lambda=-3.71819494D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03375550 RMS(Int)= 0.00078248 Iteration 2 RMS(Cart)= 0.00089227 RMS(Int)= 0.00013259 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00013258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82530 -0.00253 0.00000 -0.01084 -0.01097 2.81434 R2 2.63504 0.00136 0.00000 -0.00080 -0.00073 2.63431 R3 2.07876 0.00091 0.00000 0.00433 0.00433 2.08309 R4 2.87639 0.00085 0.00000 0.00107 0.00096 2.87735 R5 2.12889 -0.00423 0.00000 -0.01038 -0.01038 2.11850 R6 2.11723 0.00428 0.00000 0.01586 0.01586 2.13310 R7 2.77706 0.01224 0.00000 0.04932 0.04950 2.82656 R8 2.12310 -0.00002 0.00000 0.00062 0.00062 2.12373 R9 2.16158 -0.00966 0.00000 -0.04342 -0.04342 2.11816 R10 5.11269 0.00181 0.00000 -0.01199 -0.01225 5.10044 R11 2.63775 -0.00059 0.00000 -0.00292 -0.00287 2.63488 R12 2.08502 0.00159 0.00000 -0.00275 -0.00264 2.08238 R13 4.05656 -0.00278 0.00000 -0.00091 -0.00082 4.05574 R14 2.64460 0.00150 0.00000 -0.00180 -0.00167 2.64292 R15 2.07943 -0.00047 0.00000 0.00016 0.00016 2.07959 R16 2.07938 -0.00017 0.00000 -0.00019 -0.00019 2.07920 R17 4.56199 0.00104 0.00000 0.09233 0.09238 4.65437 R18 2.80656 0.00109 0.00000 0.00429 0.00431 2.81087 R19 2.66411 -0.00014 0.00000 -0.00045 -0.00048 2.66364 R20 2.30695 0.00022 0.00000 -0.00011 -0.00011 2.30684 R21 2.66489 -0.00278 0.00000 -0.00106 -0.00102 2.66387 R22 2.06485 -0.00113 0.00000 -0.00212 -0.00212 2.06273 R23 2.81288 0.00126 0.00000 0.00625 0.00626 2.81913 R24 2.05337 0.00413 0.00000 0.01236 0.01237 2.06574 R25 2.66396 -0.00059 0.00000 -0.00277 -0.00281 2.66115 R26 2.30580 0.00012 0.00000 0.00040 0.00040 2.30620 A1 2.06390 0.00096 0.00000 0.01769 0.01744 2.08134 A2 2.04114 -0.00061 0.00000 -0.00628 -0.00611 2.03503 A3 2.11314 -0.00035 0.00000 -0.01370 -0.01359 2.09955 A4 1.96904 0.00062 0.00000 0.01025 0.00945 1.97849 A5 1.93756 -0.00029 0.00000 -0.01551 -0.01540 1.92216 A6 1.87642 -0.00130 0.00000 -0.00927 -0.00955 1.86687 A7 1.94482 -0.00062 0.00000 -0.02000 -0.01977 1.92505 A8 1.86939 0.00154 0.00000 0.03361 0.03376 1.90315 A9 1.86059 0.00006 0.00000 0.00299 0.00302 1.86360 A10 1.97405 -0.00003 0.00000 0.00227 0.00220 1.97625 A11 1.93422 0.00007 0.00000 -0.01214 -0.01212 1.92210 A12 1.92074 -0.00137 0.00000 -0.00633 -0.00632 1.91441 A13 1.88873 0.00060 0.00000 -0.01252 -0.01252 1.87621 A14 1.91784 0.00001 0.00000 -0.00093 -0.00095 1.91689 A15 1.86940 0.00109 0.00000 0.00667 0.00660 1.87600 A16 1.07563 -0.00102 0.00000 0.01170 0.01160 1.08723 A17 1.84187 0.00028 0.00000 0.01173 0.01178 1.85365 A18 0.94531 0.00077 0.00000 -0.01230 -0.01227 0.93303 A19 2.46598 0.00085 0.00000 0.01642 0.01626 2.48224 A20 2.11665 -0.00223 0.00000 -0.01019 -0.01044 2.10621 A21 2.01543 0.00060 0.00000 0.00381 0.00405 2.01948 A22 1.67492 -0.00154 0.00000 -0.02032 -0.02019 1.65474 A23 2.09235 0.00186 0.00000 0.00133 0.00119 2.09354 A24 1.68207 -0.00037 0.00000 0.00419 0.00392 1.68600 A25 1.67540 0.00129 0.00000 0.03054 0.03051 1.70591 A26 2.04960 0.00011 0.00000 0.01106 0.01088 2.06049 A27 2.11658 -0.00064 0.00000 -0.00762 -0.00754 2.10904 A28 2.10319 0.00058 0.00000 -0.00149 -0.00147 2.10173 A29 2.05216 0.00167 0.00000 0.00712 0.00691 2.05908 A30 2.11614 -0.00111 0.00000 -0.00609 -0.00612 2.11001 A31 2.09940 -0.00047 0.00000 0.00244 0.00248 2.10187 A32 1.31568 -0.00080 0.00000 -0.02740 -0.02726 1.28842 A33 1.90147 0.00011 0.00000 0.00147 0.00149 1.90297 A34 2.35477 -0.00015 0.00000 -0.00174 -0.00176 2.35301 A35 2.02688 0.00005 0.00000 0.00030 0.00028 2.02717 A36 1.86858 0.00070 0.00000 0.00098 0.00090 1.86948 A37 2.12651 -0.00043 0.00000 -0.01098 -0.01117 2.11533 A38 2.21122 -0.00050 0.00000 -0.00298 -0.00326 2.20796 A39 1.88684 -0.00194 0.00000 -0.01514 -0.01536 1.87148 A40 1.79152 0.00013 0.00000 -0.00577 -0.00577 1.78576 A41 1.55197 0.00016 0.00000 0.01165 0.01178 1.56375 A42 1.86855 -0.00076 0.00000 -0.00399 -0.00402 1.86454 A43 2.16787 0.00192 0.00000 0.02519 0.02525 2.19312 A44 2.10585 -0.00022 0.00000 -0.01724 -0.01728 2.08857 A45 1.89860 0.00107 0.00000 0.00449 0.00444 1.90304 A46 2.35627 -0.00082 0.00000 -0.00531 -0.00537 2.35090 A47 2.02778 -0.00023 0.00000 0.00143 0.00137 2.02915 A48 1.88699 -0.00108 0.00000 -0.00237 -0.00241 1.88458 A49 0.87473 0.00268 0.00000 0.00558 0.00542 0.88015 A50 1.38656 -0.00032 0.00000 -0.00298 -0.00293 1.38363 A51 1.43918 -0.00080 0.00000 -0.01811 -0.01818 1.42100 D1 -0.72029 0.00109 0.00000 0.05644 0.05656 -0.66374 D2 -2.91750 0.00167 0.00000 0.08753 0.08766 -2.82985 D3 1.33686 0.00252 0.00000 0.09775 0.09762 1.43448 D4 2.79623 0.00115 0.00000 0.06587 0.06592 2.86215 D5 0.59903 0.00173 0.00000 0.09697 0.09702 0.69604 D6 -1.42980 0.00257 0.00000 0.10719 0.10698 -1.32282 D7 0.63534 0.00000 0.00000 -0.02685 -0.02699 0.60835 D8 -2.69398 0.00052 0.00000 -0.00570 -0.00592 -2.69990 D9 -2.89728 -0.00010 0.00000 -0.03465 -0.03469 -2.93197 D10 0.05658 0.00042 0.00000 -0.01350 -0.01362 0.04296 D11 0.16773 -0.00028 0.00000 -0.04259 -0.04255 0.12518 D12 -1.99489 -0.00032 0.00000 -0.03371 -0.03368 -2.02856 D13 2.25772 0.00013 0.00000 -0.03701 -0.03712 2.22059 D14 -0.98776 0.00066 0.00000 -0.05183 -0.05159 -1.03935 D15 2.36102 -0.00068 0.00000 -0.07130 -0.07131 2.28971 D16 0.19841 -0.00072 0.00000 -0.06242 -0.06244 0.13597 D17 -1.83218 -0.00028 0.00000 -0.06573 -0.06588 -1.89806 D18 1.20553 0.00026 0.00000 -0.08055 -0.08034 1.12518 D19 -1.89354 -0.00003 0.00000 -0.05864 -0.05875 -1.95230 D20 2.22703 -0.00008 0.00000 -0.04976 -0.04988 2.17714 D21 0.19644 0.00037 0.00000 -0.05306 -0.05333 0.14312 D22 -3.04904 0.00091 0.00000 -0.06788 -0.06779 -3.11683 D23 0.47572 -0.00113 0.00000 0.00041 0.00039 0.47611 D24 -3.02809 0.00000 0.00000 -0.01412 -0.01420 -3.04228 D25 -1.29043 0.00079 0.00000 0.01072 0.01066 -1.27978 D26 2.64728 -0.00106 0.00000 -0.01455 -0.01457 2.63271 D27 -0.85652 0.00007 0.00000 -0.02908 -0.02916 -0.88568 D28 0.88114 0.00087 0.00000 -0.00424 -0.00431 0.87683 D29 -1.64347 -0.00014 0.00000 0.00233 0.00239 -1.64108 D30 1.13591 0.00099 0.00000 -0.01219 -0.01220 1.12371 D31 2.87356 0.00178 0.00000 0.01265 0.01266 2.88622 D32 2.20302 -0.00076 0.00000 -0.01150 -0.01143 2.19159 D33 -1.30079 0.00037 0.00000 -0.02602 -0.02601 -1.32680 D34 0.43687 0.00116 0.00000 -0.00118 -0.00116 0.43571 D35 2.41163 -0.00177 0.00000 -0.00210 -0.00225 2.40938 D36 0.85910 -0.00052 0.00000 0.02017 0.02003 0.87913 D37 0.54475 -0.00127 0.00000 -0.01262 -0.01250 0.53225 D38 -1.00778 -0.00002 0.00000 0.00965 0.00979 -0.99800 D39 -2.07490 -0.00194 0.00000 -0.01101 -0.01095 -2.08586 D40 2.65575 -0.00069 0.00000 0.01126 0.01133 2.66708 D41 -0.88637 -0.00121 0.00000 -0.02811 -0.02833 -0.91470 D42 -2.43891 0.00004 0.00000 -0.00584 -0.00605 -2.44495 D43 -0.61077 0.00204 0.00000 0.02906 0.02897 -0.58181 D44 2.70784 0.00165 0.00000 0.01677 0.01667 2.72452 D45 2.90869 0.00116 0.00000 0.04386 0.04373 2.95242 D46 -0.05588 0.00077 0.00000 0.03157 0.03144 -0.02444 D47 1.15143 -0.00055 0.00000 0.00515 0.00512 1.15655 D48 -1.81314 -0.00094 0.00000 -0.00714 -0.00717 -1.82031 D49 1.38166 -0.00167 0.00000 -0.01001 -0.00978 1.37188 D50 -2.11675 -0.00146 0.00000 -0.02689 -0.02684 -2.14359 D51 -0.35570 -0.00071 0.00000 -0.00320 -0.00326 -0.35896 D52 1.00960 0.00102 0.00000 0.04022 0.04010 1.04970 D53 2.98072 -0.00051 0.00000 0.02737 0.02739 3.00811 D54 -1.18665 -0.00068 0.00000 0.01186 0.01184 -1.17480 D55 -1.12795 0.00368 0.00000 0.05389 0.05396 -1.07398 D56 0.84317 0.00215 0.00000 0.04104 0.04125 0.88442 D57 2.95899 0.00198 0.00000 0.02553 0.02571 2.98470 D58 3.04249 0.00160 0.00000 0.04582 0.04562 3.08811 D59 -1.26958 0.00006 0.00000 0.03297 0.03291 -1.23667 D60 0.84624 -0.00011 0.00000 0.01746 0.01737 0.86360 D61 0.03282 0.00038 0.00000 -0.00680 -0.00699 0.02583 D62 -2.92293 -0.00006 0.00000 -0.02677 -0.02698 -2.94991 D63 2.99882 0.00064 0.00000 0.00472 0.00460 3.00341 D64 0.04307 0.00020 0.00000 -0.01525 -0.01540 0.02767 D65 -0.67849 -0.00097 0.00000 -0.00945 -0.00952 -0.68801 D66 0.76175 -0.00079 0.00000 0.00148 0.00136 0.76311 D67 -0.00836 -0.00087 0.00000 -0.00305 -0.00306 -0.01142 D68 -2.76374 -0.00025 0.00000 0.02811 0.02798 -2.73575 D69 3.12019 -0.00022 0.00000 -0.00047 -0.00043 3.11975 D70 0.36481 0.00040 0.00000 0.03068 0.03061 0.39542 D71 0.02605 0.00001 0.00000 -0.00831 -0.00831 0.01774 D72 -3.10526 -0.00050 0.00000 -0.01032 -0.01036 -3.11562 D73 1.90740 0.00025 0.00000 -0.00263 -0.00255 1.90485 D74 -0.01169 0.00132 0.00000 0.01253 0.01250 0.00080 D75 -2.60530 -0.00012 0.00000 0.01286 0.01280 -2.59251 D76 -1.64471 -0.00037 0.00000 -0.03798 -0.03793 -1.68264 D77 2.71938 0.00070 0.00000 -0.02282 -0.02288 2.69650 D78 0.12577 -0.00073 0.00000 -0.02249 -0.02258 0.10319 D79 -1.95650 0.00107 0.00000 0.00290 0.00300 -1.95350 D80 1.22281 0.00053 0.00000 -0.01878 -0.01865 1.20416 D81 0.02806 -0.00132 0.00000 -0.01796 -0.01798 0.01008 D82 -3.07582 -0.00187 0.00000 -0.03964 -0.03963 -3.11545 D83 2.64509 0.00086 0.00000 -0.00245 -0.00253 2.64256 D84 -0.45878 0.00032 0.00000 -0.02413 -0.02418 -0.48296 D85 0.53458 0.00269 0.00000 0.01065 0.01058 0.54515 D86 -0.35046 -0.00015 0.00000 0.00253 0.00266 -0.34780 D87 -1.40781 0.00450 0.00000 0.01474 0.01448 -1.39333 D88 -2.29284 0.00166 0.00000 0.00662 0.00656 -2.28628 D89 2.35124 0.00291 0.00000 0.00875 0.00860 2.35984 D90 1.46620 0.00006 0.00000 0.00062 0.00068 1.46689 D91 -0.03329 0.00079 0.00000 0.01604 0.01606 -0.01723 D92 3.07859 0.00120 0.00000 0.03293 0.03303 3.11162 Item Value Threshold Converged? Maximum Force 0.012237 0.000450 NO RMS Force 0.001769 0.000300 NO Maximum Displacement 0.147829 0.001800 NO RMS Displacement 0.033787 0.001200 NO Predicted change in Energy=-2.118861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528980 -1.013167 2.090505 2 6 0 0.742205 -0.545293 2.709494 3 6 0 0.821856 0.968336 2.854323 4 6 0 -0.456058 1.662526 2.504592 5 6 0 -1.680785 1.010704 2.643473 6 6 0 -1.721823 -0.368275 2.413805 7 1 0 1.660325 1.373444 2.225161 8 1 0 1.619362 -0.926699 2.124764 9 1 0 0.803151 -1.016929 3.733214 10 1 0 -0.541477 -2.047978 1.710868 11 1 0 -0.416260 2.763746 2.500665 12 1 0 -2.612402 1.581994 2.772938 13 1 0 -2.686450 -0.891499 2.334363 14 1 0 1.070025 1.233681 3.914689 15 6 0 -1.489904 -0.415366 -0.480861 16 6 0 -0.208374 -0.033436 0.170537 17 6 0 -0.253131 1.358353 0.389762 18 6 0 -1.568511 1.835079 -0.127962 19 8 0 -2.289875 0.735373 -0.631320 20 1 0 0.688951 -0.644004 0.054356 21 1 0 0.607390 2.032458 0.383198 22 8 0 -2.113529 2.923590 -0.214299 23 8 0 -1.965045 -1.459272 -0.898804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489283 0.000000 3 C 2.516849 1.522626 0.000000 4 C 2.708527 2.520373 1.495752 0.000000 5 C 2.393425 2.880341 2.511865 1.394316 0.000000 6 C 1.394017 2.488011 2.907041 2.394693 1.398576 7 H 3.241466 2.181530 1.123828 2.154235 3.386678 8 H 2.150354 1.121064 2.181612 3.340018 3.861808 9 H 2.114965 1.128786 2.171193 3.205401 3.386557 10 H 1.102322 2.214307 3.502045 3.795410 3.394600 11 H 3.800791 3.512177 2.209412 1.101947 2.166236 12 H 3.397238 3.972752 3.489602 2.174469 1.100474 13 H 2.174614 3.466447 4.004691 3.395095 2.173772 14 H 3.306477 2.173639 1.120880 2.121605 3.038530 15 C 2.809389 3.895838 4.287460 3.781454 3.439705 16 C 2.179207 2.758968 3.044278 2.895764 3.061640 17 C 2.931336 3.161601 2.716941 2.146207 2.690404 18 C 3.756957 4.365402 3.919071 2.863157 2.893622 19 O 3.683270 4.689846 4.678338 3.749192 3.342315 20 H 2.401153 2.657506 3.233747 3.554543 3.880365 21 H 3.671794 3.474857 2.699039 2.401683 3.374696 22 O 4.829179 5.360683 4.675033 3.424888 3.466015 23 O 3.346231 4.602649 5.267453 4.858577 4.327737 6 7 8 9 10 6 C 0.000000 7 H 3.808950 0.000000 8 H 3.399838 2.302697 0.000000 9 H 2.921829 2.953448 1.805949 0.000000 10 H 2.169963 4.101043 2.469372 2.638365 0.000000 11 H 3.394348 2.514170 4.231365 4.159285 4.877720 12 H 2.173858 4.312743 4.962005 4.398014 4.312009 13 H 1.100263 4.902687 4.311054 3.761626 2.515373 14 H 3.551525 1.795131 2.858819 2.273632 4.268847 15 C 2.904323 4.521762 4.088799 4.835122 2.892855 16 C 2.726701 3.113330 2.820912 3.831855 2.557726 17 C 3.038923 2.651458 3.426066 4.235135 3.664909 18 C 3.367321 4.021900 4.781708 5.354195 4.417491 19 O 3.288390 4.916371 5.063657 5.629079 4.036061 20 H 3.384502 3.118663 2.287394 3.699474 2.495821 21 H 3.913070 2.221666 3.579630 4.534280 4.442135 22 O 4.230453 4.753514 5.850676 6.294248 5.558246 23 O 3.496113 5.561182 4.719488 5.414256 3.030430 11 12 13 14 15 11 H 0.000000 12 H 2.508727 0.000000 13 H 4.306070 2.513165 0.000000 14 H 2.559220 3.871070 4.596186 0.000000 15 C 4.488759 3.979529 3.095789 5.347284 0.000000 16 C 3.646497 3.893772 3.399894 4.154343 1.487451 17 C 2.541191 3.360908 3.842441 3.767147 2.331024 18 C 3.016585 3.093376 3.840189 4.864831 2.279302 19 O 4.175412 3.522750 3.405768 5.674808 1.409536 20 H 4.338050 4.821274 4.080810 4.309651 2.255247 21 H 2.462987 4.034951 4.817255 3.650138 3.337227 22 O 3.205823 3.312452 4.623723 5.480816 3.407137 23 O 5.638174 4.811451 3.360976 6.295503 1.220728 16 17 18 19 20 16 C 0.000000 17 C 1.409659 0.000000 18 C 2.330327 1.491821 0.000000 19 O 2.359383 2.361999 1.408222 0.000000 20 H 1.091551 2.238180 3.357861 3.353541 0.000000 21 H 2.231280 1.093141 2.243834 3.332540 2.697822 22 O 3.538603 2.505182 1.220391 2.234569 4.544644 23 O 2.502477 3.539783 3.406492 2.234620 2.935450 21 22 23 21 H 0.000000 22 O 2.924811 0.000000 23 O 4.522514 4.438476 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 -1.292841 1.332022 0.351383 2 6 0 -2.427592 0.785673 -0.443481 3 6 0 -2.388552 -0.729491 -0.588890 4 6 0 -1.319200 -1.373869 0.234845 5 6 0 -0.865673 -0.772522 1.408221 6 6 0 -0.836683 0.624694 1.462639 7 1 0 -2.259367 -1.011125 -1.669160 8 1 0 -2.461380 1.272465 -1.452777 9 1 0 -3.376659 1.079921 0.092100 10 1 0 -1.108109 2.415524 0.267651 11 1 0 -1.189965 -2.458156 0.086840 12 1 0 -0.397812 -1.370992 2.204451 13 1 0 -0.323391 1.139667 2.288420 14 1 0 -3.369945 -1.165126 -0.267234 15 6 0 1.445536 1.159604 -0.252132 16 6 0 0.266730 0.692696 -1.029901 17 6 0 0.294146 -0.716652 -1.018705 18 6 0 1.494522 -1.119060 -0.229595 19 8 0 2.153666 0.038779 0.226505 20 1 0 -0.199077 1.327158 -1.786184 21 1 0 -0.071472 -1.367465 -1.817280 22 8 0 2.004221 -2.185561 0.073946 23 8 0 1.908966 2.251726 0.035408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585876 0.8545416 0.6493240 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 468.4033862880 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.009533 0.000327 -0.009309 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) = -0.510579091827E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001746464 0.000064628 -0.000787092 2 6 0.000063735 0.000134802 0.000953681 3 6 -0.003630000 0.001089874 -0.003409238 4 6 0.002125079 -0.000291072 -0.001060167 5 6 0.001394666 -0.002158990 0.000489887 6 6 0.000852082 0.001296059 -0.000251628 7 1 -0.000511316 -0.000514644 0.000167956 8 1 0.000576885 0.000456527 -0.000113239 9 1 0.000627517 0.000490751 -0.001286793 10 1 -0.000282381 -0.000079935 0.000743957 11 1 -0.000337798 0.000461701 0.000477766 12 1 0.000157525 0.000060600 -0.000374066 13 1 -0.000040426 0.000047304 -0.000100253 14 1 0.000461386 -0.000400492 0.002855909 15 6 0.000293952 -0.000044515 0.000009897 16 6 -0.001702896 0.000102588 0.003097426 17 6 0.000512251 -0.000835296 -0.002407191 18 6 0.000279574 -0.000479474 0.000504003 19 8 0.000167959 0.000129776 -0.000229025 20 1 0.000387576 0.000236025 -0.001009710 21 1 0.000413897 0.000344306 0.001387916 22 8 -0.000048578 -0.000015623 0.000227639 23 8 -0.000014225 -0.000094901 0.000112364 ------------------------------------------------------------------- Cartesian Forces: Max 0.003630000 RMS 0.001093222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002709069 RMS 0.000472786 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 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 --- -0.05816 0.00041 0.00617 0.01068 0.01296 Eigenvalues --- 0.01439 0.01528 0.01857 0.02060 0.02278 Eigenvalues --- 0.02489 0.02799 0.02897 0.03104 0.03236 Eigenvalues --- 0.03732 0.03844 0.04602 0.05321 0.05411 Eigenvalues --- 0.06197 0.06892 0.07245 0.08377 0.08905 Eigenvalues --- 0.09534 0.09858 0.10553 0.11191 0.11306 Eigenvalues --- 0.12247 0.13337 0.13727 0.15854 0.17167 Eigenvalues --- 0.18012 0.19126 0.24213 0.24647 0.25904 Eigenvalues --- 0.29433 0.30310 0.31104 0.32528 0.34019 Eigenvalues --- 0.35066 0.35902 0.35972 0.36494 0.36853 Eigenvalues --- 0.37764 0.39611 0.41715 0.42048 0.47645 Eigenvalues --- 0.49621 0.53647 0.70062 0.77281 0.82737 Eigenvalues --- 1.18261 1.20129 1.55109 Eigenvectors required to have negative eigenvalues: R13 D77 D75 D7 D68 1 -0.41539 -0.22204 0.20933 0.19596 0.19494 D70 D23 D89 D43 D1 1 0.18969 0.18019 0.16998 -0.16993 -0.16675 RFO step: Lambda0=4.328106284D-07 Lambda=-1.34970142D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06208829 RMS(Int)= 0.00280800 Iteration 2 RMS(Cart)= 0.00367619 RMS(Int)= 0.00095683 Iteration 3 RMS(Cart)= 0.00000845 RMS(Int)= 0.00095680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81434 0.00076 0.00000 0.00790 0.00812 2.82246 R2 2.63431 -0.00132 0.00000 -0.00371 -0.00238 2.63193 R3 2.08309 -0.00018 0.00000 -0.00201 -0.00201 2.08108 R4 2.87735 -0.00065 0.00000 0.00039 -0.00086 2.87649 R5 2.11850 0.00036 0.00000 0.00853 0.00853 2.12703 R6 2.13310 -0.00134 0.00000 -0.01856 -0.01856 2.11454 R7 2.82656 -0.00226 0.00000 -0.03126 -0.03260 2.79396 R8 2.12373 -0.00066 0.00000 -0.00466 -0.00466 2.11906 R9 2.11816 0.00271 0.00000 0.03771 0.03771 2.15587 R10 5.10044 -0.00096 0.00000 -0.03278 -0.03310 5.06735 R11 2.63488 -0.00076 0.00000 0.00067 0.00052 2.63539 R12 2.08238 0.00031 0.00000 0.00200 0.00332 2.08569 R13 4.05574 -0.00112 0.00000 0.03588 0.03536 4.09111 R14 2.64292 -0.00164 0.00000 -0.00859 -0.00736 2.63557 R15 2.07959 -0.00015 0.00000 0.00074 0.00074 2.08034 R16 2.07920 0.00002 0.00000 0.00148 0.00148 2.08067 R17 4.65437 0.00013 0.00000 0.12213 0.12231 4.77668 R18 2.81087 -0.00037 0.00000 0.00176 0.00184 2.81271 R19 2.66364 -0.00001 0.00000 -0.00175 -0.00196 2.66168 R20 2.30684 0.00005 0.00000 -0.00042 -0.00042 2.30642 R21 2.66387 -0.00063 0.00000 -0.00220 -0.00194 2.66193 R22 2.06273 0.00029 0.00000 0.00446 0.00446 2.06719 R23 2.81913 -0.00056 0.00000 -0.00401 -0.00394 2.81519 R24 2.06574 0.00053 0.00000 0.00769 0.00792 2.07366 R25 2.66115 0.00000 0.00000 -0.00068 -0.00089 2.66027 R26 2.30620 -0.00001 0.00000 0.00041 0.00041 2.30662 A1 2.08134 -0.00058 0.00000 0.00922 0.00778 2.08912 A2 2.03503 0.00040 0.00000 -0.00593 -0.00505 2.02998 A3 2.09955 0.00011 0.00000 -0.00373 -0.00319 2.09636 A4 1.97849 -0.00009 0.00000 0.00596 0.00121 1.97969 A5 1.92216 0.00051 0.00000 0.00041 0.00216 1.92432 A6 1.86687 0.00015 0.00000 0.02150 0.02278 1.88965 A7 1.92505 -0.00038 0.00000 -0.00650 -0.00532 1.91973 A8 1.90315 -0.00011 0.00000 0.00186 0.00303 1.90618 A9 1.86360 -0.00006 0.00000 -0.02431 -0.02501 1.83859 A10 1.97625 0.00024 0.00000 0.01560 0.01486 1.99111 A11 1.92210 -0.00037 0.00000 -0.02017 -0.01878 1.90331 A12 1.91441 -0.00035 0.00000 -0.01866 -0.01759 1.89682 A13 1.87621 -0.00023 0.00000 -0.08449 -0.08542 1.79079 A14 1.91689 0.00003 0.00000 0.00708 0.00576 1.92265 A15 1.87600 0.00015 0.00000 0.02580 0.02417 1.90017 A16 1.08723 0.00019 0.00000 0.01906 0.01950 1.10673 A17 1.85365 0.00032 0.00000 -0.01037 -0.00980 1.84384 A18 0.93303 -0.00013 0.00000 0.02993 0.03264 0.96568 A19 2.48224 0.00052 0.00000 0.09701 0.09648 2.57872 A20 2.10621 -0.00040 0.00000 -0.02276 -0.02413 2.08208 A21 2.01948 0.00039 0.00000 0.02386 0.02343 2.04291 A22 1.65474 0.00008 0.00000 -0.00048 -0.00047 1.65427 A23 2.09354 -0.00001 0.00000 -0.01721 -0.01642 2.07712 A24 1.68600 -0.00040 0.00000 0.01391 0.01417 1.70016 A25 1.70591 0.00039 0.00000 0.02941 0.02898 1.73490 A26 2.06049 0.00080 0.00000 0.00952 0.00795 2.06844 A27 2.10904 -0.00051 0.00000 -0.01180 -0.01120 2.09783 A28 2.10173 -0.00034 0.00000 -0.00166 -0.00094 2.10078 A29 2.05908 -0.00007 0.00000 0.00471 0.00475 2.06382 A30 2.11001 0.00003 0.00000 -0.00306 -0.00307 2.10694 A31 2.10187 0.00003 0.00000 -0.00189 -0.00183 2.10005 A32 1.28842 -0.00032 0.00000 -0.04235 -0.04231 1.24610 A33 1.90297 -0.00023 0.00000 -0.00037 -0.00021 1.90276 A34 2.35301 0.00004 0.00000 -0.00182 -0.00190 2.35112 A35 2.02717 0.00019 0.00000 0.00218 0.00210 2.02927 A36 1.86948 0.00030 0.00000 -0.00102 -0.00118 1.86830 A37 2.11533 -0.00011 0.00000 -0.02029 -0.02128 2.09406 A38 2.20796 -0.00038 0.00000 -0.00878 -0.01010 2.19786 A39 1.87148 -0.00074 0.00000 -0.00559 -0.00560 1.86588 A40 1.78576 -0.00010 0.00000 -0.03656 -0.03682 1.74894 A41 1.56375 0.00015 0.00000 -0.00665 -0.00633 1.55742 A42 1.86454 -0.00003 0.00000 0.00128 0.00107 1.86560 A43 2.19312 0.00040 0.00000 0.02169 0.02079 2.21391 A44 2.08857 0.00000 0.00000 0.00266 0.00244 2.09102 A45 1.90304 0.00006 0.00000 0.00056 0.00067 1.90371 A46 2.35090 -0.00009 0.00000 -0.00150 -0.00162 2.34928 A47 2.02915 0.00003 0.00000 0.00117 0.00105 2.03020 A48 1.88458 -0.00010 0.00000 -0.00011 -0.00027 1.88431 A49 0.88015 -0.00019 0.00000 -0.00465 -0.00535 0.87480 A50 1.38363 -0.00069 0.00000 0.01889 0.01846 1.40209 A51 1.42100 -0.00022 0.00000 -0.01414 -0.01457 1.40643 D1 -0.66374 0.00014 0.00000 0.11984 0.11957 -0.54417 D2 -2.82985 0.00032 0.00000 0.12368 0.12401 -2.70583 D3 1.43448 0.00006 0.00000 0.14033 0.13992 1.57440 D4 2.86215 0.00031 0.00000 0.12198 0.12161 2.98376 D5 0.69604 0.00049 0.00000 0.12582 0.12606 0.82210 D6 -1.32282 0.00022 0.00000 0.14246 0.14196 -1.18086 D7 0.60835 -0.00008 0.00000 -0.02776 -0.02863 0.57971 D8 -2.69990 -0.00019 0.00000 -0.02953 -0.02981 -2.72972 D9 -2.93197 -0.00019 0.00000 -0.03032 -0.03104 -2.96301 D10 0.04296 -0.00030 0.00000 -0.03209 -0.03222 0.01074 D11 0.12518 -0.00022 0.00000 -0.14824 -0.14904 -0.02387 D12 -2.02856 -0.00015 0.00000 -0.15351 -0.15292 -2.18149 D13 2.22059 -0.00012 0.00000 -0.11817 -0.12084 2.09976 D14 -1.03935 -0.00039 0.00000 -0.14366 -0.14114 -1.18050 D15 2.28971 0.00009 0.00000 -0.14831 -0.14942 2.14029 D16 0.13597 0.00015 0.00000 -0.15358 -0.15330 -0.01733 D17 -1.89806 0.00019 0.00000 -0.11824 -0.12121 -2.01927 D18 1.12518 -0.00009 0.00000 -0.14373 -0.14152 0.98366 D19 -1.95230 -0.00027 0.00000 -0.18040 -0.18084 -2.13314 D20 2.17714 -0.00021 0.00000 -0.18567 -0.18472 1.99242 D21 0.14312 -0.00017 0.00000 -0.15034 -0.15264 -0.00952 D22 -3.11683 -0.00045 0.00000 -0.17582 -0.17294 2.99341 D23 0.47611 0.00006 0.00000 0.10539 0.10552 0.58163 D24 -3.04228 0.00002 0.00000 0.05667 0.05689 -2.98539 D25 -1.27978 0.00056 0.00000 0.09375 0.09396 -1.18581 D26 2.63271 -0.00022 0.00000 0.09563 0.09607 2.72877 D27 -0.88568 -0.00027 0.00000 0.04691 0.04743 -0.83825 D28 0.87683 0.00028 0.00000 0.08400 0.08451 0.96133 D29 -1.64108 0.00025 0.00000 0.10112 0.10094 -1.54014 D30 1.12371 0.00021 0.00000 0.05240 0.05231 1.17602 D31 2.88622 0.00075 0.00000 0.08949 0.08938 2.97560 D32 2.19159 -0.00025 0.00000 0.00480 0.00444 2.19603 D33 -1.32680 -0.00029 0.00000 -0.04391 -0.04419 -1.37099 D34 0.43571 0.00025 0.00000 -0.00683 -0.00712 0.42859 D35 2.40938 0.00050 0.00000 0.04611 0.04477 2.45414 D36 0.87913 0.00019 0.00000 0.07933 0.07828 0.95741 D37 0.53225 0.00010 0.00000 -0.01295 -0.01251 0.51974 D38 -0.99800 -0.00021 0.00000 0.02027 0.02100 -0.97700 D39 -2.08586 0.00017 0.00000 0.08380 0.08239 -2.00347 D40 2.66708 -0.00014 0.00000 0.11702 0.11590 2.78298 D41 -0.91470 -0.00007 0.00000 -0.01778 -0.02065 -0.93535 D42 -2.44495 -0.00037 0.00000 0.01544 0.01287 -2.43209 D43 -0.58181 -0.00027 0.00000 -0.01652 -0.01536 -0.59717 D44 2.72452 0.00005 0.00000 0.01050 0.01118 2.73570 D45 2.95242 -0.00030 0.00000 0.02561 0.02578 2.97820 D46 -0.02444 0.00002 0.00000 0.05263 0.05232 0.02788 D47 1.15655 -0.00051 0.00000 -0.01340 -0.01271 1.14384 D48 -1.82031 -0.00019 0.00000 0.01362 0.01384 -1.80648 D49 1.37188 0.00025 0.00000 0.00279 0.00389 1.37576 D50 -2.14359 0.00011 0.00000 -0.04692 -0.04642 -2.19001 D51 -0.35896 -0.00012 0.00000 -0.01679 -0.01650 -0.37546 D52 1.04970 -0.00016 0.00000 0.05470 0.05433 1.10403 D53 3.00811 -0.00050 0.00000 0.03858 0.03852 3.04662 D54 -1.17480 -0.00048 0.00000 0.03529 0.03576 -1.13905 D55 -1.07398 0.00029 0.00000 0.07566 0.07665 -0.99733 D56 0.88442 -0.00005 0.00000 0.05954 0.06084 0.94526 D57 2.98470 -0.00002 0.00000 0.05625 0.05808 3.04277 D58 3.08811 0.00031 0.00000 0.08378 0.08331 -3.11177 D59 -1.23667 -0.00003 0.00000 0.06766 0.06750 -1.16918 D60 0.86360 0.00000 0.00000 0.06438 0.06474 0.92834 D61 0.02583 -0.00008 0.00000 -0.02310 -0.02287 0.00296 D62 -2.94991 0.00002 0.00000 -0.02121 -0.02157 -2.97148 D63 3.00341 -0.00041 0.00000 -0.05100 -0.05047 2.95295 D64 0.02767 -0.00031 0.00000 -0.04912 -0.04917 -0.02150 D65 -0.68801 0.00049 0.00000 0.00963 0.00936 -0.67865 D66 0.76311 -0.00022 0.00000 0.04591 0.04574 0.80884 D67 -0.01142 -0.00025 0.00000 -0.00023 -0.00018 -0.01160 D68 -2.73575 0.00026 0.00000 0.06645 0.06598 -2.66978 D69 3.11975 -0.00019 0.00000 -0.00053 -0.00031 3.11944 D70 0.39542 0.00032 0.00000 0.06615 0.06584 0.46126 D71 0.01774 -0.00005 0.00000 -0.01313 -0.01311 0.00462 D72 -3.11562 -0.00009 0.00000 -0.01287 -0.01298 -3.12860 D73 1.90485 -0.00002 0.00000 -0.03053 -0.03078 1.87407 D74 0.00080 0.00042 0.00000 0.01265 0.01258 0.01338 D75 -2.59251 -0.00023 0.00000 -0.03351 -0.03391 -2.62642 D76 -1.68264 -0.00047 0.00000 -0.10520 -0.10526 -1.78789 D77 2.69650 -0.00003 0.00000 -0.06201 -0.06190 2.63460 D78 0.10319 -0.00068 0.00000 -0.10817 -0.10839 -0.00520 D79 -1.95350 0.00041 0.00000 -0.00019 -0.00035 -1.95386 D80 1.20416 0.00031 0.00000 -0.01908 -0.01910 1.18506 D81 0.01008 -0.00046 0.00000 -0.02119 -0.02112 -0.01105 D82 -3.11545 -0.00056 0.00000 -0.04009 -0.03987 3.12787 D83 2.64256 0.00029 0.00000 0.02884 0.02838 2.67095 D84 -0.48296 0.00019 0.00000 0.00994 0.00964 -0.47332 D85 0.54515 -0.00018 0.00000 -0.01390 -0.01437 0.53079 D86 -0.34780 -0.00004 0.00000 -0.01011 -0.00935 -0.35715 D87 -1.39333 0.00054 0.00000 -0.00759 -0.00791 -1.40124 D88 -2.28628 0.00068 0.00000 -0.00379 -0.00289 -2.28917 D89 2.35984 -0.00020 0.00000 -0.05980 -0.06040 2.29944 D90 1.46689 -0.00006 0.00000 -0.05601 -0.05538 1.41151 D91 -0.01723 0.00031 0.00000 0.02104 0.02098 0.00375 D92 3.11162 0.00039 0.00000 0.03598 0.03585 -3.13572 Item Value Threshold Converged? Maximum Force 0.002709 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.295623 0.001800 NO RMS Displacement 0.062726 0.001200 NO Predicted change in Energy=-1.110194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526001 -1.020466 2.107453 2 6 0 0.764472 -0.511288 2.660808 3 6 0 0.773324 0.993672 2.888893 4 6 0 -0.479380 1.671371 2.492125 5 6 0 -1.693310 1.000005 2.635375 6 6 0 -1.718304 -0.380190 2.436439 7 1 0 1.644566 1.441485 2.343136 8 1 0 1.618933 -0.803732 1.989019 9 1 0 0.959588 -1.032090 3.631775 10 1 0 -0.535599 -2.071808 1.779802 11 1 0 -0.474820 2.775063 2.492503 12 1 0 -2.633021 1.567112 2.720462 13 1 0 -2.678222 -0.916854 2.383071 14 1 0 0.967093 1.194447 3.995082 15 6 0 -1.531282 -0.409908 -0.467815 16 6 0 -0.235318 -0.078508 0.184910 17 6 0 -0.212783 1.317320 0.373054 18 6 0 -1.505003 1.845155 -0.147399 19 8 0 -2.270669 0.775260 -0.648247 20 1 0 0.637041 -0.718721 0.024418 21 1 0 0.673091 1.964649 0.391348 22 8 0 -2.009969 2.953868 -0.222574 23 8 0 -2.053766 -1.438476 -0.866176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493581 0.000000 3 C 2.521041 1.522172 0.000000 4 C 2.719583 2.517861 1.478502 0.000000 5 C 2.392408 2.885368 2.479637 1.394590 0.000000 6 C 1.392757 2.496338 2.881046 2.397277 1.394683 7 H 3.290609 2.165365 1.121360 2.141540 3.379605 8 H 2.159106 1.125578 2.180708 3.283621 3.826512 9 H 2.128536 1.118965 2.165706 3.267741 3.487133 10 H 1.101257 2.213950 3.512909 3.810768 3.392394 11 H 3.815354 3.516287 2.210960 1.103702 2.157768 12 H 3.392768 3.983248 3.458380 2.168220 1.100866 13 H 2.172270 3.477609 3.977328 3.397898 2.169806 14 H 3.270827 2.175058 1.140838 2.139771 2.994053 15 C 2.831145 3.881887 4.306825 3.768218 3.412316 16 C 2.160545 2.704986 3.078709 2.906008 3.048559 17 C 2.927710 3.087499 2.721507 2.164922 2.722269 18 C 3.775525 4.311539 3.890356 2.837110 2.914374 19 O 3.723222 4.670881 4.671719 3.724737 3.341561 20 H 2.404735 2.647606 3.340072 3.612272 3.898929 21 H 3.646059 3.359920 2.681524 2.414014 3.400890 22 O 4.840095 5.293271 4.611975 3.370028 3.476453 23 O 3.369165 4.608878 5.292290 4.840251 4.282170 6 7 8 9 10 6 C 0.000000 7 H 3.825716 0.000000 8 H 3.393629 2.273116 0.000000 9 H 3.004148 2.871996 1.784804 0.000000 10 H 2.165995 4.172971 2.508744 2.597383 0.000000 11 H 3.391905 2.508494 4.176730 4.224912 4.899367 12 H 2.170106 4.296034 4.922908 4.526940 4.304156 13 H 1.101045 4.924414 4.316667 3.847883 2.507726 14 H 3.481409 1.802477 2.905495 2.255996 4.223028 15 C 2.910421 4.627647 4.014348 4.837167 2.967336 16 C 2.712866 3.240722 2.686821 3.770676 2.570427 17 C 3.066870 2.710421 3.235025 4.184906 3.683659 18 C 3.416706 4.035530 4.619509 5.351159 4.471740 19 O 3.339979 4.972051 4.957559 5.658592 4.124523 20 H 3.388229 3.325364 2.197953 3.635279 2.507449 21 H 3.924211 2.242084 3.333332 4.422996 4.436409 22 O 4.274501 4.714424 5.672709 6.289844 5.607201 23 O 3.484217 5.680802 4.695078 5.429274 3.115629 11 12 13 14 15 11 H 0.000000 12 H 2.483736 0.000000 13 H 4.300838 2.507182 0.000000 14 H 2.614422 3.837233 4.510487 0.000000 15 C 4.474779 3.909930 3.114486 5.360344 0.000000 16 C 3.677664 3.858246 3.391536 4.193282 1.488422 17 C 2.585680 3.380869 3.887171 3.811337 2.329983 18 C 2.982464 3.094246 3.925356 4.867734 2.277865 19 O 4.133836 3.479443 3.495460 5.676207 1.408500 20 H 4.419752 4.815287 4.073508 4.419877 2.244835 21 H 2.527711 4.063641 4.847816 3.696829 3.352006 22 O 3.124148 3.312514 4.713644 5.454088 3.406504 23 O 5.614954 4.715195 3.349574 6.299977 1.220505 16 17 18 19 20 16 C 0.000000 17 C 1.408631 0.000000 18 C 2.328736 1.489737 0.000000 19 O 2.359179 2.360462 1.407753 0.000000 20 H 1.093910 2.233654 3.345345 3.337549 0.000000 21 H 2.245509 1.097334 2.246913 3.340827 2.708581 22 O 3.537051 2.502587 1.220608 2.235060 4.533825 23 O 2.502209 3.538266 3.405880 2.234987 2.924320 21 22 23 21 H 0.000000 22 O 2.924767 0.000000 23 O 4.538543 4.439462 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 -1.303422 1.360449 0.305375 2 6 0 -2.386434 0.761806 -0.530983 3 6 0 -2.388675 -0.760320 -0.519374 4 6 0 -1.304260 -1.359077 0.287783 5 6 0 -0.866281 -0.701568 1.437016 6 6 0 -0.863847 0.693083 1.446063 7 1 0 -2.336331 -1.134499 -1.575168 8 1 0 -2.314797 1.138471 -1.589245 9 1 0 -3.370350 1.134458 -0.150037 10 1 0 -1.159047 2.448159 0.211519 11 1 0 -1.165071 -2.451204 0.210044 12 1 0 -0.365866 -1.264176 2.240112 13 1 0 -0.378659 1.242825 2.267450 14 1 0 -3.392364 -1.121151 -0.114503 15 6 0 1.465978 1.140282 -0.239903 16 6 0 0.273947 0.703104 -1.016652 17 6 0 0.283869 -0.705426 -1.030348 18 6 0 1.473599 -1.137565 -0.244782 19 8 0 2.161971 0.002238 0.212119 20 1 0 -0.136952 1.349723 -1.797476 21 1 0 -0.118406 -1.358739 -1.814885 22 8 0 1.947163 -2.217876 0.069145 23 8 0 1.944739 2.221580 0.062114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553245 0.8581048 0.6514139 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 468.5322173697 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.009394 0.001629 0.004839 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) = -0.508679665156E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003942231 0.001728770 0.000501166 2 6 -0.000434711 -0.000910805 -0.003695251 3 6 0.012152290 -0.001962601 0.008281892 4 6 -0.007319464 0.002530199 0.001100707 5 6 -0.002001812 0.002502063 -0.002628427 6 6 -0.001011791 -0.001124154 -0.000257322 7 1 0.001074605 0.001500605 -0.000437686 8 1 -0.001659596 0.000747736 -0.000130413 9 1 -0.000946459 -0.002002400 0.004097991 10 1 0.000060492 -0.000295122 -0.000597561 11 1 0.001444687 -0.000647969 -0.001594200 12 1 -0.000380590 -0.000383558 0.000956810 13 1 0.000175633 -0.000016587 0.000072541 14 1 -0.003421395 -0.000713338 -0.008011328 15 6 -0.000406179 -0.000378203 0.000075913 16 6 0.001727938 -0.001437005 -0.001483631 17 6 0.000415815 0.002818165 0.002309966 18 6 0.000044337 0.000742485 0.001250891 19 8 -0.001093902 -0.000099408 -0.000285762 20 1 -0.000168255 0.000141380 0.000537114 21 1 -0.001962075 -0.002730557 0.000738358 22 8 -0.000020309 0.000056272 -0.000684362 23 8 -0.000211489 -0.000065968 -0.000117409 ------------------------------------------------------------------- Cartesian Forces: Max 0.012152290 RMS 0.002646301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008474668 RMS 0.001080796 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 24 25 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 --- -0.05877 0.00117 0.00405 0.01085 0.01386 Eigenvalues --- 0.01428 0.01592 0.01794 0.02050 0.02323 Eigenvalues --- 0.02562 0.02796 0.02895 0.03077 0.03198 Eigenvalues --- 0.03718 0.03794 0.04440 0.05243 0.05335 Eigenvalues --- 0.05884 0.06788 0.07080 0.08072 0.08915 Eigenvalues --- 0.09617 0.09817 0.10564 0.11178 0.11256 Eigenvalues --- 0.12275 0.13324 0.13592 0.15789 0.17193 Eigenvalues --- 0.18198 0.19158 0.24001 0.25099 0.26168 Eigenvalues --- 0.29299 0.30308 0.31074 0.32415 0.33984 Eigenvalues --- 0.35052 0.35536 0.35908 0.36507 0.36860 Eigenvalues --- 0.37646 0.39437 0.41700 0.41965 0.47486 Eigenvalues --- 0.49579 0.53402 0.70009 0.77316 0.82724 Eigenvalues --- 1.18269 1.20127 1.55313 Eigenvectors required to have negative eigenvalues: R13 D77 D75 D7 D68 1 -0.41325 -0.22210 0.20981 0.20133 0.19399 D70 D23 D43 D1 D83 1 0.18973 0.18425 -0.16860 -0.16655 -0.16106 RFO step: Lambda0=2.052907430D-05 Lambda=-1.22990492D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00912601 RMS(Int)= 0.00015177 Iteration 2 RMS(Cart)= 0.00014995 RMS(Int)= 0.00007912 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82246 -0.00224 0.00000 -0.00690 -0.00695 2.81551 R2 2.63193 0.00174 0.00000 -0.00057 -0.00052 2.63141 R3 2.08108 0.00046 0.00000 0.00199 0.00199 2.08307 R4 2.87649 0.00036 0.00000 0.00121 0.00118 2.87767 R5 2.12703 -0.00138 0.00000 -0.00833 -0.00833 2.11870 R6 2.11454 0.00432 0.00000 0.01358 0.01358 2.12812 R7 2.79396 0.00609 0.00000 0.02662 0.02671 2.82067 R8 2.11906 0.00165 0.00000 0.00247 0.00247 2.12153 R9 2.15587 -0.00847 0.00000 -0.03159 -0.03159 2.12428 R10 5.06735 -0.00038 0.00000 -0.03126 -0.03135 5.03599 R11 2.63539 0.00071 0.00000 -0.00329 -0.00331 2.63208 R12 2.08569 -0.00057 0.00000 -0.00145 -0.00141 2.08428 R13 4.09111 -0.00098 0.00000 -0.00502 -0.00500 4.08611 R14 2.63557 0.00148 0.00000 0.00575 0.00577 2.64134 R15 2.08034 0.00020 0.00000 -0.00040 -0.00040 2.07993 R16 2.08067 -0.00015 0.00000 -0.00069 -0.00069 2.07998 R17 4.77668 -0.00050 0.00000 -0.03745 -0.03747 4.73921 R18 2.81271 0.00102 0.00000 0.00042 0.00043 2.81314 R19 2.66168 0.00063 0.00000 0.00117 0.00115 2.66283 R20 2.30642 0.00018 0.00000 0.00018 0.00018 2.30660 R21 2.66193 0.00143 0.00000 0.00003 0.00005 2.66198 R22 2.06719 -0.00030 0.00000 -0.00212 -0.00212 2.06507 R23 2.81519 0.00047 0.00000 0.00059 0.00059 2.81579 R24 2.07366 -0.00118 0.00000 -0.00845 -0.00833 2.06533 R25 2.66027 0.00081 0.00000 0.00248 0.00246 2.66273 R26 2.30662 0.00010 0.00000 -0.00023 -0.00023 2.30639 A1 2.08912 0.00172 0.00000 0.00653 0.00648 2.09560 A2 2.02998 -0.00092 0.00000 -0.00007 -0.00007 2.02991 A3 2.09636 -0.00070 0.00000 -0.00223 -0.00227 2.09409 A4 1.97969 -0.00003 0.00000 0.00275 0.00272 1.98241 A5 1.92432 -0.00071 0.00000 -0.00527 -0.00520 1.91912 A6 1.88965 -0.00005 0.00000 -0.00606 -0.00612 1.88353 A7 1.91973 -0.00007 0.00000 -0.00204 -0.00207 1.91766 A8 1.90618 0.00026 0.00000 -0.00186 -0.00182 1.90436 A9 1.83859 0.00067 0.00000 0.01325 0.01325 1.85183 A10 1.99111 -0.00096 0.00000 -0.00998 -0.00999 1.98112 A11 1.90331 0.00037 0.00000 0.01272 0.01280 1.91611 A12 1.89682 0.00079 0.00000 0.00142 0.00105 1.89786 A13 1.79079 -0.00084 0.00000 -0.00187 -0.00189 1.78890 A14 1.92265 0.00011 0.00000 0.00435 0.00430 1.92695 A15 1.90017 -0.00005 0.00000 -0.01554 -0.01545 1.88472 A16 1.10673 -0.00048 0.00000 0.00321 0.00320 1.10993 A17 1.84384 -0.00020 0.00000 0.00828 0.00825 1.85209 A18 0.96568 0.00081 0.00000 0.00563 0.00565 0.97132 A19 2.57872 0.00030 0.00000 0.00603 0.00596 2.58468 A20 2.08208 0.00099 0.00000 0.01219 0.01212 2.09420 A21 2.04291 -0.00080 0.00000 -0.01714 -0.01734 2.02557 A22 1.65427 -0.00073 0.00000 -0.00327 -0.00338 1.65089 A23 2.07712 0.00020 0.00000 0.01612 0.01600 2.09312 A24 1.70016 -0.00041 0.00000 -0.00876 -0.00858 1.69158 A25 1.73490 0.00023 0.00000 -0.01447 -0.01455 1.72034 A26 2.06844 -0.00183 0.00000 -0.00626 -0.00633 2.06211 A27 2.09783 0.00142 0.00000 0.01065 0.01063 2.10846 A28 2.10078 0.00043 0.00000 -0.00113 -0.00120 2.09958 A29 2.06382 0.00040 0.00000 0.00027 0.00033 2.06415 A30 2.10694 -0.00020 0.00000 0.00014 0.00010 2.10704 A31 2.10005 -0.00019 0.00000 -0.00035 -0.00037 2.09968 A32 1.24610 -0.00021 0.00000 0.00954 0.00964 1.25575 A33 1.90276 0.00017 0.00000 -0.00046 -0.00044 1.90232 A34 2.35112 0.00011 0.00000 0.00137 0.00137 2.35248 A35 2.02927 -0.00028 0.00000 -0.00093 -0.00094 2.02833 A36 1.86830 -0.00037 0.00000 0.00075 0.00071 1.86901 A37 2.09406 0.00045 0.00000 0.00980 0.00971 2.10376 A38 2.19786 0.00008 0.00000 0.00153 0.00136 2.19922 A39 1.86588 0.00046 0.00000 0.01160 0.01155 1.87743 A40 1.74894 -0.00062 0.00000 0.00406 0.00406 1.75299 A41 1.55742 0.00024 0.00000 -0.00321 -0.00316 1.55426 A42 1.86560 0.00012 0.00000 0.00038 0.00035 1.86596 A43 2.21391 -0.00039 0.00000 -0.01937 -0.01934 2.19457 A44 2.09102 0.00020 0.00000 0.01369 0.01363 2.10464 A45 1.90371 0.00006 0.00000 -0.00063 -0.00064 1.90306 A46 2.34928 0.00030 0.00000 0.00298 0.00296 2.35224 A47 2.03020 -0.00036 0.00000 -0.00232 -0.00235 2.02785 A48 1.88431 0.00002 0.00000 0.00011 0.00010 1.88441 A49 0.87480 0.00098 0.00000 0.00676 0.00675 0.88155 A50 1.40209 0.00095 0.00000 0.01761 0.01766 1.41976 A51 1.40643 -0.00002 0.00000 0.00297 0.00289 1.40932 D1 -0.54417 -0.00027 0.00000 -0.01179 -0.01184 -0.55601 D2 -2.70583 0.00039 0.00000 -0.00707 -0.00712 -2.71295 D3 1.57440 0.00000 0.00000 -0.01667 -0.01671 1.55768 D4 2.98376 -0.00037 0.00000 -0.02273 -0.02276 2.96100 D5 0.82210 0.00029 0.00000 -0.01801 -0.01804 0.80406 D6 -1.18086 -0.00010 0.00000 -0.02760 -0.02764 -1.20849 D7 0.57971 0.00041 0.00000 0.00477 0.00477 0.58448 D8 -2.72972 0.00041 0.00000 0.00519 0.00516 -2.72456 D9 -2.96301 0.00050 0.00000 0.01670 0.01668 -2.94634 D10 0.01074 0.00049 0.00000 0.01713 0.01707 0.02781 D11 -0.02387 0.00054 0.00000 0.01938 0.01925 -0.00462 D12 -2.18149 0.00080 0.00000 0.01105 0.01099 -2.17050 D13 2.09976 0.00041 0.00000 -0.00627 -0.00631 2.09344 D14 -1.18050 0.00145 0.00000 0.01707 0.01697 -1.16353 D15 2.14029 -0.00047 0.00000 0.01290 0.01282 2.15312 D16 -0.01733 -0.00021 0.00000 0.00457 0.00457 -0.01276 D17 -2.01927 -0.00060 0.00000 -0.01275 -0.01274 -2.03201 D18 0.98366 0.00044 0.00000 0.01059 0.01054 0.99421 D19 -2.13314 0.00045 0.00000 0.02662 0.02655 -2.10659 D20 1.99242 0.00070 0.00000 0.01829 0.01829 2.01072 D21 -0.00952 0.00032 0.00000 0.00097 0.00099 -0.00853 D22 2.99341 0.00135 0.00000 0.02431 0.02427 3.01769 D23 0.58163 -0.00024 0.00000 -0.01840 -0.01839 0.56324 D24 -2.98539 0.00076 0.00000 0.01311 0.01296 -2.97243 D25 -1.18581 0.00047 0.00000 -0.00870 -0.00872 -1.19453 D26 2.72877 -0.00037 0.00000 -0.00558 -0.00555 2.72323 D27 -0.83825 0.00063 0.00000 0.02594 0.02580 -0.81245 D28 0.96133 0.00034 0.00000 0.00413 0.00412 0.96546 D29 -1.54014 -0.00058 0.00000 -0.00207 -0.00211 -1.54225 D30 1.17602 0.00043 0.00000 0.02944 0.02924 1.20526 D31 2.97560 0.00013 0.00000 0.00764 0.00756 2.98316 D32 2.19603 -0.00100 0.00000 -0.01447 -0.01451 2.18152 D33 -1.37099 0.00001 0.00000 0.01704 0.01684 -1.35416 D34 0.42859 -0.00029 0.00000 -0.00477 -0.00484 0.42374 D35 2.45414 -0.00105 0.00000 -0.00629 -0.00631 2.44783 D36 0.95741 -0.00013 0.00000 0.00509 0.00504 0.96245 D37 0.51974 -0.00033 0.00000 0.00389 0.00385 0.52359 D38 -0.97700 0.00058 0.00000 0.01527 0.01521 -0.96179 D39 -2.00347 0.00000 0.00000 0.01072 0.01072 -1.99275 D40 2.78298 0.00091 0.00000 0.02210 0.02208 2.80506 D41 -0.93535 0.00077 0.00000 0.03375 0.03385 -0.90150 D42 -2.43209 0.00169 0.00000 0.04513 0.04520 -2.38688 D43 -0.59717 0.00059 0.00000 0.01141 0.01151 -0.58565 D44 2.73570 0.00037 0.00000 -0.00759 -0.00749 2.72821 D45 2.97820 -0.00019 0.00000 -0.01261 -0.01292 2.96528 D46 0.02788 -0.00041 0.00000 -0.03161 -0.03192 -0.00404 D47 1.14384 -0.00028 0.00000 0.00520 0.00513 1.14898 D48 -1.80648 -0.00049 0.00000 -0.01381 -0.01387 -1.82034 D49 1.37576 -0.00072 0.00000 -0.01713 -0.01691 1.35886 D50 -2.19001 0.00048 0.00000 0.01333 0.01345 -2.17656 D51 -0.37546 0.00020 0.00000 -0.00094 -0.00096 -0.37642 D52 1.10403 0.00059 0.00000 0.00429 0.00426 1.10829 D53 3.04662 0.00062 0.00000 0.00992 0.00996 3.05658 D54 -1.13905 0.00081 0.00000 0.02360 0.02359 -1.11545 D55 -0.99733 -0.00021 0.00000 -0.00602 -0.00602 -1.00335 D56 0.94526 -0.00018 0.00000 -0.00038 -0.00032 0.94494 D57 3.04277 0.00002 0.00000 0.01330 0.01332 3.05609 D58 -3.11177 -0.00037 0.00000 -0.01682 -0.01688 -3.12865 D59 -1.16918 -0.00034 0.00000 -0.01118 -0.01118 -1.18036 D60 0.92834 -0.00014 0.00000 0.00250 0.00245 0.93079 D61 0.00296 0.00019 0.00000 -0.00342 -0.00345 -0.00049 D62 -2.97148 0.00020 0.00000 -0.00389 -0.00388 -2.97536 D63 2.95295 0.00052 0.00000 0.01694 0.01679 2.96974 D64 -0.02150 0.00052 0.00000 0.01647 0.01636 -0.00513 D65 -0.67865 -0.00137 0.00000 -0.01243 -0.01249 -0.69115 D66 0.80884 -0.00021 0.00000 0.00747 0.00746 0.81631 D67 -0.01160 0.00010 0.00000 0.00553 0.00553 -0.00607 D68 -2.66978 -0.00018 0.00000 -0.01627 -0.01637 -2.68615 D69 3.11944 0.00013 0.00000 0.00412 0.00415 3.12359 D70 0.46126 -0.00015 0.00000 -0.01769 -0.01775 0.44351 D71 0.00462 0.00001 0.00000 0.00183 0.00183 0.00646 D72 -3.12860 -0.00001 0.00000 0.00293 0.00291 -3.12570 D73 1.87407 -0.00062 0.00000 -0.00074 -0.00070 1.87337 D74 0.01338 -0.00017 0.00000 -0.01017 -0.01017 0.00321 D75 -2.62642 -0.00010 0.00000 -0.00452 -0.00462 -2.63104 D76 -1.78789 -0.00020 0.00000 0.02567 0.02570 -1.76219 D77 2.63460 0.00025 0.00000 0.01624 0.01624 2.65084 D78 -0.00520 0.00032 0.00000 0.02189 0.02178 0.01658 D79 -1.95386 -0.00012 0.00000 -0.00268 -0.00266 -1.95652 D80 1.18506 0.00014 0.00000 0.00984 0.00990 1.19495 D81 -0.01105 0.00018 0.00000 0.01169 0.01168 0.00064 D82 3.12787 0.00044 0.00000 0.02421 0.02424 -3.13108 D83 2.67095 -0.00008 0.00000 -0.00447 -0.00457 2.66638 D84 -0.47332 0.00018 0.00000 0.00805 0.00799 -0.46534 D85 0.53079 0.00105 0.00000 0.00123 0.00114 0.53193 D86 -0.35715 0.00011 0.00000 -0.00407 -0.00408 -0.36122 D87 -1.40124 0.00037 0.00000 -0.00583 -0.00593 -1.40717 D88 -2.28917 -0.00056 0.00000 -0.01114 -0.01115 -2.30032 D89 2.29944 0.00049 0.00000 0.00544 0.00539 2.30483 D90 1.41151 -0.00044 0.00000 0.00014 0.00017 1.41168 D91 0.00375 -0.00012 0.00000 -0.00820 -0.00820 -0.00445 D92 -3.13572 -0.00032 0.00000 -0.01816 -0.01814 3.12933 Item Value Threshold Converged? Maximum Force 0.008475 0.000450 NO RMS Force 0.001081 0.000300 NO Maximum Displacement 0.036124 0.001800 NO RMS Displacement 0.009103 0.001200 NO Predicted change in Energy=-6.213278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517472 -1.014718 2.108851 2 6 0 0.768656 -0.511540 2.667863 3 6 0 0.788585 0.994852 2.889886 4 6 0 -0.482782 1.671389 2.497612 5 6 0 -1.697295 1.002865 2.631876 6 6 0 -1.714261 -0.380380 2.431826 7 1 0 1.658053 1.448096 2.343096 8 1 0 1.618725 -0.809706 2.000404 9 1 0 0.946179 -1.031505 3.650891 10 1 0 -0.524366 -2.062211 1.765629 11 1 0 -0.460294 2.774017 2.482882 12 1 0 -2.640691 1.561628 2.727905 13 1 0 -2.671015 -0.921430 2.373722 14 1 0 0.966786 1.196714 3.981282 15 6 0 -1.537034 -0.409027 -0.473308 16 6 0 -0.240188 -0.078407 0.178577 17 6 0 -0.222124 1.315543 0.380804 18 6 0 -1.512144 1.846276 -0.143049 19 8 0 -2.278876 0.776469 -0.646109 20 1 0 0.633900 -0.717640 0.031828 21 1 0 0.670459 1.945843 0.403217 22 8 0 -2.012876 2.955849 -0.230848 23 8 0 -2.059264 -1.435611 -0.877375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489902 0.000000 3 C 2.520749 1.522797 0.000000 4 C 2.714316 2.521956 1.492634 0.000000 5 C 2.395032 2.894068 2.499247 1.392836 0.000000 6 C 1.392481 2.497557 2.892287 2.393872 1.397738 7 H 3.294424 2.176390 1.122668 2.157987 3.397055 8 H 2.148750 1.121169 2.176405 3.289282 3.831469 9 H 2.126133 1.126153 2.170273 3.267662 3.487837 10 H 1.102311 2.211450 3.511899 3.804904 3.394236 11 H 3.807582 3.512751 2.211510 1.102955 2.165491 12 H 3.395416 3.990649 3.479571 2.172937 1.100652 13 H 2.171775 3.476473 3.988408 3.395058 2.172023 14 H 3.255679 2.163898 1.124120 2.127872 2.992624 15 C 2.841463 3.897906 4.323246 3.777028 3.414863 16 C 2.163220 2.720646 3.092161 2.915229 3.051391 17 C 2.916074 3.090391 2.723943 2.162277 2.709469 18 C 3.774349 4.320020 3.900894 2.839588 2.906171 19 O 3.728364 4.682823 4.686179 3.729586 3.336866 20 H 2.393311 2.647512 3.335424 3.610336 3.892924 21 H 3.617359 3.343202 2.664932 2.406612 3.385615 22 O 4.845186 5.306810 4.629544 3.381644 3.479789 23 O 3.387008 4.628148 5.311277 4.850699 4.288593 6 7 8 9 10 6 C 0.000000 7 H 3.837147 0.000000 8 H 3.388102 2.283999 0.000000 9 H 2.998003 2.892319 1.796000 0.000000 10 H 2.165231 4.173568 2.493336 2.603665 0.000000 11 H 3.394887 2.502998 4.171111 4.221896 4.889545 12 H 2.171941 4.317426 4.929006 4.521269 4.305464 13 H 1.100677 4.935222 4.307402 3.837625 2.505845 14 H 3.475061 1.795744 2.893893 2.252674 4.213459 15 C 2.910676 4.646462 4.029715 4.854157 2.961647 16 C 2.709466 3.258630 2.703592 3.791151 2.556358 17 C 3.051117 2.720886 3.244766 4.191304 3.663101 18 C 3.410106 4.048408 4.631519 5.359006 4.460384 19 O 3.336281 4.988570 4.971043 5.668682 4.117389 20 H 3.374551 3.328852 2.203100 3.646045 2.481031 21 H 3.900443 2.232985 3.323140 4.414522 4.398666 22 O 4.278951 4.730140 5.687391 6.302610 5.602009 23 O 3.490466 5.701372 4.711791 5.449879 3.119938 11 12 13 14 15 11 H 0.000000 12 H 2.506802 0.000000 13 H 4.307613 2.508374 0.000000 14 H 2.601853 3.836405 4.506037 0.000000 15 C 4.475511 3.917819 3.107097 5.356387 0.000000 16 C 3.673498 3.866679 3.382051 4.188470 1.488648 17 C 2.569553 3.379188 3.869475 3.793555 2.330802 18 C 2.977012 3.097906 3.916288 4.855628 2.279492 19 O 4.133766 3.483010 3.486547 5.667774 1.409110 20 H 4.404156 4.815272 4.055670 4.401562 2.250190 21 H 2.507884 4.063929 4.823856 3.667636 3.344657 22 O 3.131758 3.330500 4.717014 5.451145 3.406994 23 O 5.618629 4.724357 3.347873 6.300211 1.220602 16 17 18 19 20 16 C 0.000000 17 C 1.408658 0.000000 18 C 2.329317 1.490051 0.000000 19 O 2.359485 2.361225 1.409055 0.000000 20 H 1.092787 2.233471 3.348096 3.343086 0.000000 21 H 2.230993 1.092924 2.252126 3.341720 2.689499 22 O 3.537903 2.504300 1.220489 2.234478 4.535299 23 O 2.503213 3.539343 3.407251 2.234952 2.931768 21 22 23 21 H 0.000000 22 O 2.936399 0.000000 23 O 4.530511 4.439039 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 -1.306747 1.357095 0.303790 2 6 0 -2.396273 0.767011 -0.523579 3 6 0 -2.401870 -0.755771 -0.527280 4 6 0 -1.310304 -1.357202 0.294135 5 6 0 -0.859842 -0.703991 1.438859 6 6 0 -0.858611 0.693740 1.443149 7 1 0 -2.350564 -1.133415 -1.583280 8 1 0 -2.328835 1.150466 -1.574976 9 1 0 -3.379086 1.138356 -0.118115 10 1 0 -1.148601 2.443115 0.200644 11 1 0 -1.170343 -2.446372 0.191042 12 1 0 -0.366508 -1.262177 2.249096 13 1 0 -0.368491 1.246176 2.259291 14 1 0 -3.384291 -1.114310 -0.115037 15 6 0 1.473525 1.138852 -0.240611 16 6 0 0.278743 0.706048 -1.016014 17 6 0 0.276461 -0.702600 -1.020823 18 6 0 1.469576 -1.140635 -0.243100 19 8 0 2.163663 -0.002622 0.213633 20 1 0 -0.145405 1.351795 -1.788862 21 1 0 -0.138292 -1.337629 -1.807718 22 8 0 1.950462 -2.221409 0.057351 23 8 0 1.959935 2.217620 0.058612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570003 0.8544730 0.6491511 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 468.3342284373 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000632 -0.000920 0.001007 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) = -0.514320802892E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091834 -0.000212557 -0.000296043 2 6 0.000193887 -0.000084560 0.000223761 3 6 -0.000740550 -0.000359567 -0.000870310 4 6 0.002117227 0.000265705 0.000787226 5 6 0.000354633 -0.000789672 -0.000436961 6 6 -0.000425914 0.000473334 0.000181956 7 1 -0.000643302 0.000415539 -0.000441311 8 1 0.000896410 -0.000273549 -0.000656023 9 1 -0.000807165 -0.000042765 0.000038470 10 1 -0.000022626 -0.000213614 0.000365050 11 1 0.000012737 -0.000433923 -0.000553281 12 1 0.000120098 0.000028449 0.000160513 13 1 0.000013852 0.000030399 -0.000086506 14 1 -0.000718812 0.000929415 0.001175946 15 6 -0.000279614 0.000068816 0.000110215 16 6 0.000252924 -0.000048952 0.000049310 17 6 -0.000564269 -0.000159048 -0.000502151 18 6 0.000290873 -0.000035376 0.000224863 19 8 0.000124467 -0.000035846 0.000282247 20 1 0.000068883 -0.000165008 -0.000447764 21 1 -0.000273931 0.000482579 0.000617595 22 8 0.000062750 0.000041407 -0.000018799 23 8 0.000059276 0.000118794 0.000091997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117227 RMS 0.000487544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001698774 RMS 0.000272331 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 24 25 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 --- -0.05884 0.00164 0.00481 0.00857 0.01319 Eigenvalues --- 0.01402 0.01648 0.01757 0.02076 0.02334 Eigenvalues --- 0.02538 0.02820 0.02866 0.03081 0.03217 Eigenvalues --- 0.03669 0.03941 0.04412 0.05235 0.05325 Eigenvalues --- 0.06035 0.06833 0.07092 0.08174 0.08951 Eigenvalues --- 0.09672 0.09868 0.10604 0.11214 0.11288 Eigenvalues --- 0.12308 0.13320 0.13660 0.15803 0.17191 Eigenvalues --- 0.18175 0.19174 0.24082 0.25308 0.26641 Eigenvalues --- 0.29297 0.30318 0.31101 0.32424 0.33995 Eigenvalues --- 0.35122 0.35591 0.35915 0.36513 0.36859 Eigenvalues --- 0.37801 0.39449 0.41711 0.42114 0.47502 Eigenvalues --- 0.49592 0.53423 0.70031 0.77327 0.82737 Eigenvalues --- 1.18271 1.20128 1.55344 Eigenvectors required to have negative eigenvalues: R13 D77 D75 D7 D68 1 -0.40909 -0.22472 0.20618 0.20232 0.19711 D70 D23 D43 D1 D83 1 0.19220 0.19024 -0.17045 -0.16326 -0.16063 RFO step: Lambda0=7.876752884D-07 Lambda=-1.78090010D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01293955 RMS(Int)= 0.00020054 Iteration 2 RMS(Cart)= 0.00019051 RMS(Int)= 0.00009630 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81551 0.00016 0.00000 0.00255 0.00257 2.81807 R2 2.63141 0.00011 0.00000 0.00087 0.00094 2.63235 R3 2.08307 0.00009 0.00000 -0.00011 -0.00011 2.08295 R4 2.87767 0.00073 0.00000 0.00103 0.00098 2.87865 R5 2.11870 0.00114 0.00000 0.00290 0.00290 2.12160 R6 2.12812 -0.00007 0.00000 -0.00143 -0.00143 2.12669 R7 2.82067 -0.00170 0.00000 -0.00423 -0.00424 2.81643 R8 2.12153 -0.00012 0.00000 -0.00330 -0.00330 2.11823 R9 2.12428 0.00119 0.00000 0.00985 0.00985 2.13413 R10 5.03599 0.00003 0.00000 -0.00290 -0.00282 5.03318 R11 2.63208 0.00006 0.00000 0.00180 0.00178 2.63386 R12 2.08428 -0.00042 0.00000 -0.00071 -0.00061 2.08367 R13 4.08611 -0.00013 0.00000 -0.01003 -0.01007 4.07604 R14 2.64134 -0.00038 0.00000 -0.00151 -0.00146 2.63989 R15 2.07993 -0.00007 0.00000 -0.00025 -0.00025 2.07968 R16 2.07998 -0.00002 0.00000 -0.00024 -0.00024 2.07974 R17 4.73921 -0.00050 0.00000 -0.08363 -0.08372 4.65549 R18 2.81314 0.00000 0.00000 0.00019 0.00019 2.81333 R19 2.66283 -0.00017 0.00000 -0.00005 -0.00005 2.66278 R20 2.30660 -0.00016 0.00000 -0.00012 -0.00012 2.30648 R21 2.66198 0.00018 0.00000 0.00053 0.00053 2.66251 R22 2.06507 0.00021 0.00000 0.00016 0.00016 2.06523 R23 2.81579 -0.00046 0.00000 -0.00111 -0.00111 2.81468 R24 2.06533 0.00020 0.00000 0.00089 0.00081 2.06614 R25 2.66273 -0.00019 0.00000 -0.00097 -0.00097 2.66175 R26 2.30639 0.00001 0.00000 0.00001 0.00001 2.30640 A1 2.09560 -0.00036 0.00000 -0.00716 -0.00723 2.08837 A2 2.02991 0.00015 0.00000 0.00094 0.00094 2.03085 A3 2.09409 0.00016 0.00000 0.00255 0.00255 2.09664 A4 1.98241 -0.00001 0.00000 -0.00060 -0.00079 1.98162 A5 1.91912 0.00007 0.00000 0.00670 0.00676 1.92588 A6 1.88353 -0.00035 0.00000 -0.01048 -0.01047 1.87306 A7 1.91766 0.00007 0.00000 0.00341 0.00344 1.92110 A8 1.90436 0.00006 0.00000 -0.00368 -0.00368 1.90068 A9 1.85183 0.00015 0.00000 0.00466 0.00467 1.85650 A10 1.98112 0.00019 0.00000 0.00065 0.00075 1.98187 A11 1.91611 0.00018 0.00000 0.00569 0.00561 1.92172 A12 1.89786 0.00020 0.00000 0.00570 0.00573 1.90360 A13 1.78890 0.00020 0.00000 0.01714 0.01708 1.80598 A14 1.92695 -0.00035 0.00000 -0.00198 -0.00197 1.92498 A15 1.88472 -0.00038 0.00000 -0.01485 -0.01521 1.86950 A16 1.10993 0.00004 0.00000 -0.01217 -0.01225 1.09768 A17 1.85209 0.00015 0.00000 0.00487 0.00506 1.85715 A18 0.97132 -0.00034 0.00000 0.00370 0.00389 0.97521 A19 2.58468 -0.00037 0.00000 -0.01808 -0.01851 2.56617 A20 2.09420 -0.00019 0.00000 -0.00451 -0.00459 2.08961 A21 2.02557 0.00020 0.00000 0.00331 0.00332 2.02889 A22 1.65089 0.00031 0.00000 0.00944 0.00953 1.66042 A23 2.09312 -0.00003 0.00000 0.00495 0.00496 2.09808 A24 1.69158 -0.00012 0.00000 0.00133 0.00127 1.69286 A25 1.72034 -0.00013 0.00000 -0.02045 -0.02040 1.69994 A26 2.06211 0.00053 0.00000 0.00185 0.00177 2.06387 A27 2.10846 -0.00034 0.00000 -0.00145 -0.00142 2.10704 A28 2.09958 -0.00017 0.00000 0.00050 0.00053 2.10011 A29 2.06415 -0.00015 0.00000 -0.00158 -0.00157 2.06259 A30 2.10704 0.00006 0.00000 0.00061 0.00061 2.10765 A31 2.09968 0.00010 0.00000 0.00083 0.00082 2.10050 A32 1.25575 0.00020 0.00000 0.01858 0.01854 1.27428 A33 1.90232 0.00002 0.00000 0.00044 0.00044 1.90275 A34 2.35248 -0.00003 0.00000 -0.00012 -0.00012 2.35236 A35 2.02833 0.00000 0.00000 -0.00031 -0.00031 2.02803 A36 1.86901 -0.00021 0.00000 -0.00137 -0.00138 1.86763 A37 2.10376 -0.00002 0.00000 0.00059 0.00058 2.10435 A38 2.19922 0.00024 0.00000 0.00374 0.00374 2.20296 A39 1.87743 0.00012 0.00000 0.00126 0.00121 1.87864 A40 1.75299 -0.00023 0.00000 0.00925 0.00927 1.76226 A41 1.55426 -0.00004 0.00000 -0.01534 -0.01532 1.53894 A42 1.86596 0.00011 0.00000 0.00104 0.00102 1.86697 A43 2.19457 0.00007 0.00000 0.00165 0.00160 2.19617 A44 2.10464 -0.00011 0.00000 0.00078 0.00082 2.10547 A45 1.90306 0.00004 0.00000 -0.00022 -0.00023 1.90283 A46 2.35224 -0.00009 0.00000 -0.00097 -0.00097 2.35127 A47 2.02785 0.00005 0.00000 0.00117 0.00118 2.02903 A48 1.88441 0.00004 0.00000 0.00009 0.00008 1.88449 A49 0.88155 -0.00032 0.00000 0.00726 0.00720 0.88876 A50 1.41976 -0.00027 0.00000 0.00626 0.00627 1.42603 A51 1.40932 -0.00009 0.00000 0.01545 0.01545 1.42477 D1 -0.55601 0.00010 0.00000 -0.02279 -0.02280 -0.57880 D2 -2.71295 -0.00004 0.00000 -0.03194 -0.03195 -2.74490 D3 1.55768 -0.00007 0.00000 -0.03522 -0.03521 1.52247 D4 2.96100 0.00022 0.00000 -0.01303 -0.01304 2.94796 D5 0.80406 0.00008 0.00000 -0.02219 -0.02219 0.78187 D6 -1.20849 0.00005 0.00000 -0.02546 -0.02546 -1.23395 D7 0.58448 -0.00016 0.00000 0.00903 0.00903 0.59352 D8 -2.72456 -0.00008 0.00000 0.00819 0.00820 -2.71636 D9 -2.94634 -0.00028 0.00000 -0.00154 -0.00155 -2.94788 D10 0.02781 -0.00020 0.00000 -0.00238 -0.00238 0.02543 D11 -0.00462 -0.00006 0.00000 0.01800 0.01804 0.01342 D12 -2.17050 0.00012 0.00000 0.01575 0.01574 -2.15475 D13 2.09344 -0.00028 0.00000 0.00359 0.00325 2.09670 D14 -1.16353 -0.00019 0.00000 0.02477 0.02498 -1.13854 D15 2.15312 0.00008 0.00000 0.02894 0.02899 2.18211 D16 -0.01276 0.00026 0.00000 0.02669 0.02670 0.01393 D17 -2.03201 -0.00014 0.00000 0.01453 0.01421 -2.01780 D18 0.99421 -0.00004 0.00000 0.03572 0.03593 1.03014 D19 -2.10659 0.00034 0.00000 0.03436 0.03443 -2.07216 D20 2.01072 0.00052 0.00000 0.03211 0.03213 2.04285 D21 -0.00853 0.00012 0.00000 0.01995 0.01964 0.01111 D22 3.01769 0.00022 0.00000 0.04114 0.04137 3.05905 D23 0.56324 -0.00007 0.00000 -0.00293 -0.00294 0.56030 D24 -2.97243 -0.00012 0.00000 0.00827 0.00824 -2.96419 D25 -1.19453 -0.00008 0.00000 -0.00932 -0.00925 -1.20378 D26 2.72323 0.00005 0.00000 0.00351 0.00348 2.72671 D27 -0.81245 -0.00001 0.00000 0.01471 0.01467 -0.79778 D28 0.96546 0.00004 0.00000 -0.00288 -0.00283 0.96263 D29 -1.54225 -0.00018 0.00000 -0.00017 -0.00008 -1.54233 D30 1.20526 -0.00023 0.00000 0.01103 0.01110 1.21637 D31 2.98316 -0.00019 0.00000 -0.00656 -0.00639 2.97677 D32 2.18152 0.00009 0.00000 0.01215 0.01205 2.19357 D33 -1.35416 0.00003 0.00000 0.02335 0.02324 -1.33092 D34 0.42374 0.00008 0.00000 0.00576 0.00574 0.42949 D35 2.44783 0.00017 0.00000 -0.00495 -0.00497 2.44286 D36 0.96245 0.00004 0.00000 -0.01931 -0.01929 0.94316 D37 0.52359 0.00004 0.00000 0.00264 0.00267 0.52626 D38 -0.96179 -0.00009 0.00000 -0.01172 -0.01165 -0.97344 D39 -1.99275 0.00025 0.00000 -0.00902 -0.00895 -2.00170 D40 2.80506 0.00012 0.00000 -0.02338 -0.02327 2.78179 D41 -0.90150 0.00049 0.00000 0.04010 0.03964 -0.86187 D42 -2.38688 0.00035 0.00000 0.02574 0.02532 -2.36157 D43 -0.58565 -0.00006 0.00000 -0.01204 -0.01204 -0.59770 D44 2.72821 -0.00018 0.00000 -0.01797 -0.01796 2.71025 D45 2.96528 -0.00005 0.00000 -0.02319 -0.02319 2.94209 D46 -0.00404 -0.00017 0.00000 -0.02912 -0.02911 -0.03315 D47 1.14898 0.00019 0.00000 -0.00113 -0.00111 1.14787 D48 -1.82034 0.00007 0.00000 -0.00706 -0.00703 -1.82737 D49 1.35886 0.00026 0.00000 -0.00077 -0.00075 1.35811 D50 -2.17656 0.00017 0.00000 0.00815 0.00821 -2.16835 D51 -0.37642 -0.00006 0.00000 -0.00164 -0.00168 -0.37810 D52 1.10829 -0.00013 0.00000 -0.01607 -0.01605 1.09224 D53 3.05658 -0.00007 0.00000 -0.01069 -0.01067 3.04592 D54 -1.11545 -0.00021 0.00000 -0.01220 -0.01219 -1.12765 D55 -1.00335 0.00002 0.00000 -0.01348 -0.01342 -1.01677 D56 0.94494 0.00008 0.00000 -0.00810 -0.00803 0.93691 D57 3.05609 -0.00006 0.00000 -0.00961 -0.00956 3.04653 D58 -3.12865 0.00011 0.00000 -0.01412 -0.01416 3.14038 D59 -1.18036 0.00017 0.00000 -0.00875 -0.00877 -1.18913 D60 0.93079 0.00003 0.00000 -0.01025 -0.01030 0.92049 D61 -0.00049 -0.00003 0.00000 0.00787 0.00789 0.00740 D62 -2.97536 -0.00010 0.00000 0.00872 0.00873 -2.96663 D63 2.96974 0.00007 0.00000 0.01356 0.01358 2.98332 D64 -0.00513 0.00000 0.00000 0.01442 0.01443 0.00930 D65 -0.69115 0.00032 0.00000 0.00719 0.00709 -0.68406 D66 0.81631 0.00007 0.00000 0.00193 0.00197 0.81828 D67 -0.00607 0.00009 0.00000 0.00067 0.00067 -0.00541 D68 -2.68615 0.00000 0.00000 -0.00604 -0.00604 -2.69218 D69 3.12359 0.00008 0.00000 0.00210 0.00210 3.12569 D70 0.44351 0.00000 0.00000 -0.00460 -0.00460 0.43891 D71 0.00646 0.00000 0.00000 0.00521 0.00521 0.01166 D72 -3.12570 0.00001 0.00000 0.00407 0.00407 -3.12163 D73 1.87337 -0.00030 0.00000 0.00550 0.00550 1.87888 D74 0.00321 -0.00013 0.00000 -0.00591 -0.00591 -0.00270 D75 -2.63104 -0.00022 0.00000 -0.01297 -0.01298 -2.64402 D76 -1.76219 -0.00031 0.00000 0.01148 0.01150 -1.75069 D77 2.65084 -0.00014 0.00000 0.00007 0.00008 2.65092 D78 0.01658 -0.00023 0.00000 -0.00698 -0.00699 0.00959 D79 -1.95652 0.00007 0.00000 0.00388 0.00390 -1.95262 D80 1.19495 -0.00006 0.00000 0.00618 0.00619 1.20115 D81 0.00064 0.00014 0.00000 0.00933 0.00933 0.00997 D82 -3.13108 0.00001 0.00000 0.01162 0.01163 -3.11945 D83 2.66638 0.00028 0.00000 0.01625 0.01623 2.68261 D84 -0.46534 0.00015 0.00000 0.01854 0.01852 -0.44682 D85 0.53193 -0.00029 0.00000 0.00196 0.00188 0.53381 D86 -0.36122 0.00001 0.00000 -0.00387 -0.00389 -0.36512 D87 -1.40717 -0.00042 0.00000 0.01168 0.01163 -1.39554 D88 -2.30032 -0.00012 0.00000 0.00585 0.00586 -2.29446 D89 2.30483 -0.00059 0.00000 0.00363 0.00359 2.30842 D90 1.41168 -0.00029 0.00000 -0.00220 -0.00218 1.40950 D91 -0.00445 -0.00008 0.00000 -0.00890 -0.00890 -0.01335 D92 3.12933 0.00002 0.00000 -0.01073 -0.01073 3.11860 Item Value Threshold Converged? Maximum Force 0.001699 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.069642 0.001800 NO RMS Displacement 0.012937 0.001200 NO Predicted change in Energy=-9.145075D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517288 -1.016315 2.101459 2 6 0 0.766443 -0.519057 2.674716 3 6 0 0.794927 0.989403 2.885022 4 6 0 -0.472232 1.669327 2.493518 5 6 0 -1.687449 1.002019 2.636923 6 6 0 -1.711607 -0.379423 2.430634 7 1 0 1.662847 1.438676 2.336088 8 1 0 1.629891 -0.834592 2.030234 9 1 0 0.909326 -1.028386 3.668035 10 1 0 -0.525543 -2.062424 1.754262 11 1 0 -0.444686 2.771150 2.461574 12 1 0 -2.627144 1.563376 2.750904 13 1 0 -2.670577 -0.916191 2.371704 14 1 0 0.963628 1.206069 3.980459 15 6 0 -1.532246 -0.409462 -0.476589 16 6 0 -0.234976 -0.069474 0.169841 17 6 0 -0.231013 1.323985 0.378105 18 6 0 -1.525124 1.845185 -0.143555 19 8 0 -2.286516 0.769405 -0.640509 20 1 0 0.643221 -0.702598 0.020536 21 1 0 0.654982 1.963834 0.410184 22 8 0 -2.030830 2.952217 -0.234928 23 8 0 -2.047373 -1.439355 -0.881155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491260 0.000000 3 C 2.521663 1.523316 0.000000 4 C 2.714482 2.521145 1.490390 0.000000 5 C 2.393673 2.887332 2.494775 1.393778 0.000000 6 C 1.392977 2.493954 2.891862 2.395283 1.396968 7 H 3.291660 2.179662 1.120919 2.153264 3.391999 8 H 2.156032 1.122703 2.180547 3.301994 3.840046 9 H 2.118852 1.125396 2.167411 3.250515 3.453835 10 H 1.102251 2.213243 3.512251 3.804642 3.394101 11 H 3.805240 3.512509 2.211463 1.102631 2.169109 12 H 3.395302 3.982306 3.472463 2.172813 1.100518 13 H 2.172489 3.473131 3.988045 3.395948 2.171730 14 H 3.265386 2.172535 1.129331 2.118324 2.979083 15 C 2.836326 3.902141 4.321225 3.777106 3.422035 16 C 2.169644 2.734842 3.090975 2.911905 3.056839 17 C 2.920429 3.109042 2.729309 2.156947 2.706866 18 C 3.774123 4.334001 3.909894 2.844936 2.910041 19 O 3.719859 4.687367 4.687543 3.731436 3.339843 20 H 2.403215 2.663370 3.330340 3.603596 3.896566 21 H 3.621590 3.362331 2.663442 2.386971 3.372008 22 O 4.847552 5.323580 4.644526 3.394032 3.488368 23 O 3.378773 4.626957 5.306752 4.851123 4.297293 6 7 8 9 10 6 C 0.000000 7 H 3.834236 0.000000 8 H 3.396044 2.293988 0.000000 9 H 2.970119 2.903149 1.799767 0.000000 10 H 2.167192 4.169565 2.495922 2.605880 0.000000 11 H 3.395903 2.496583 4.182261 4.210151 4.885721 12 H 2.171462 4.311803 4.938822 4.479395 4.307719 13 H 1.100552 4.932062 4.314775 3.809038 2.509234 14 H 3.474569 1.801936 2.900273 2.256844 4.225711 15 C 2.912906 4.640624 4.057587 4.849975 2.953376 16 C 2.718031 3.250981 2.743027 3.803459 2.562551 17 C 3.050677 2.726455 3.294230 4.202102 3.667195 18 C 3.407360 4.059192 4.675541 5.358374 4.457608 19 O 3.329001 4.990543 5.004390 5.657651 4.105509 20 H 3.385001 3.314585 2.242727 3.671675 2.494181 21 H 3.895358 2.236222 3.377306 4.430763 4.405784 22 O 4.278662 4.748071 5.733390 6.302605 5.600838 23 O 3.493443 5.692051 4.729080 5.441148 3.106381 11 12 13 14 15 11 H 0.000000 12 H 2.511086 0.000000 13 H 4.308034 2.508771 0.000000 14 H 2.596120 3.812233 4.505500 0.000000 15 C 4.464514 3.937970 3.108914 5.357669 0.000000 16 C 3.655840 3.879504 3.390764 4.193385 1.488749 17 C 2.545739 3.380669 3.865785 3.797108 2.329924 18 C 2.968410 3.109945 3.906890 4.858997 2.279122 19 O 4.125802 3.499729 3.473063 5.666345 1.409085 20 H 4.382823 4.825437 4.068768 4.407569 2.250716 21 H 2.463581 4.051135 4.816788 3.662832 3.347068 22 O 3.133650 3.346590 4.708332 5.457591 3.407033 23 O 5.609884 4.748093 3.353085 6.300769 1.220536 16 17 18 19 20 16 C 0.000000 17 C 1.408941 0.000000 18 C 2.329939 1.489463 0.000000 19 O 2.359915 2.360132 1.408540 0.000000 20 H 1.092873 2.235885 3.349604 3.344718 0.000000 21 H 2.232516 1.093354 2.252458 3.344103 2.694777 22 O 3.538296 2.503256 1.220495 2.234847 4.535800 23 O 2.503188 3.538495 3.406611 2.234663 2.931749 21 22 23 21 H 0.000000 22 O 2.933710 0.000000 23 O 4.533428 4.438895 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 -1.305276 1.353829 0.306420 2 6 0 -2.405192 0.767846 -0.512522 3 6 0 -2.401274 -0.755288 -0.535720 4 6 0 -1.310020 -1.360513 0.279222 5 6 0 -0.867616 -0.713121 1.431515 6 6 0 -0.860788 0.683775 1.443893 7 1 0 -2.347582 -1.124432 -1.592749 8 1 0 -2.368067 1.169236 -1.560362 9 1 0 -3.377450 1.123218 -0.071003 10 1 0 -1.145841 2.439887 0.206341 11 1 0 -1.155668 -2.445590 0.158482 12 1 0 -0.388905 -1.278401 2.245417 13 1 0 -0.369150 1.230231 2.262973 14 1 0 -3.378863 -1.133194 -0.115131 15 6 0 1.469450 1.143263 -0.242487 16 6 0 0.280833 0.701861 -1.022697 17 6 0 0.284685 -0.707067 -1.017830 18 6 0 1.478598 -1.135834 -0.237297 19 8 0 2.161261 0.007189 0.222544 20 1 0 -0.144809 1.343792 -1.798018 21 1 0 -0.132253 -1.350955 -1.796928 22 8 0 1.967852 -2.213414 0.061130 23 8 0 1.949410 2.225438 0.054575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577316 0.8530527 0.6481190 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 468.2301621661 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000856 0.000406 -0.001625 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514433735146E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000901455 0.000373352 -0.000340012 2 6 -0.000160954 0.000213311 -0.000390502 3 6 -0.000370778 -0.000026046 0.002163896 4 6 -0.000372352 -0.000112589 -0.000614409 5 6 -0.000080502 0.000605872 -0.000085727 6 6 0.000138073 -0.000061495 -0.000240668 7 1 0.000424050 0.000178669 -0.000552687 8 1 -0.000544333 0.000260849 -0.000171601 9 1 0.000149702 -0.000426583 0.000450161 10 1 -0.000034854 0.000068553 0.000138978 11 1 -0.000364542 -0.000204488 0.000621192 12 1 -0.000062031 0.000073266 -0.000289080 13 1 -0.000033352 0.000022634 -0.000017069 14 1 0.000065276 -0.000565236 -0.001679566 15 6 0.000100757 -0.000092889 0.000220337 16 6 -0.000439022 0.000051128 0.000849547 17 6 0.001052557 -0.000783707 -0.000131736 18 6 0.000144362 0.000077860 0.000411807 19 8 -0.000088554 0.000060780 -0.000153326 20 1 -0.000070119 0.000096864 0.000072055 21 1 -0.000223089 0.000240377 -0.000345291 22 8 -0.000081418 0.000030616 0.000074530 23 8 -0.000050333 -0.000081098 0.000009173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163896 RMS 0.000473498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001727851 RMS 0.000283089 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 24 25 28 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 --- -0.05956 0.00115 0.00674 0.00967 0.01380 Eigenvalues --- 0.01407 0.01574 0.01759 0.02037 0.02313 Eigenvalues --- 0.02520 0.02836 0.02892 0.03065 0.03238 Eigenvalues --- 0.03671 0.03951 0.04464 0.05282 0.05367 Eigenvalues --- 0.06082 0.06804 0.07133 0.08202 0.08970 Eigenvalues --- 0.09676 0.09925 0.10571 0.11216 0.11300 Eigenvalues --- 0.12341 0.13331 0.13680 0.15803 0.17196 Eigenvalues --- 0.18152 0.19187 0.24134 0.25324 0.26719 Eigenvalues --- 0.29336 0.30325 0.31072 0.32411 0.34004 Eigenvalues --- 0.35099 0.35605 0.35915 0.36508 0.36857 Eigenvalues --- 0.37771 0.39477 0.41715 0.42052 0.47523 Eigenvalues --- 0.49591 0.53446 0.70002 0.77331 0.82728 Eigenvalues --- 1.18276 1.20129 1.55395 Eigenvectors required to have negative eigenvalues: R13 D77 D7 D75 D68 1 -0.40869 -0.22330 0.20704 0.20693 0.19514 D70 D23 D1 D43 D89 1 0.18937 0.18618 -0.17148 -0.16995 0.16093 RFO step: Lambda0=1.820629837D-06 Lambda=-9.35549754D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00460290 RMS(Int)= 0.00002340 Iteration 2 RMS(Cart)= 0.00002230 RMS(Int)= 0.00001096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81807 -0.00070 0.00000 -0.00151 -0.00151 2.81656 R2 2.63235 0.00010 0.00000 0.00016 0.00016 2.63251 R3 2.08295 -0.00011 0.00000 0.00002 0.00002 2.08297 R4 2.87865 -0.00043 0.00000 -0.00049 -0.00049 2.87816 R5 2.12160 -0.00039 0.00000 -0.00093 -0.00093 2.12067 R6 2.12669 0.00061 0.00000 0.00174 0.00174 2.12843 R7 2.81643 0.00029 0.00000 0.00061 0.00061 2.81703 R8 2.11823 0.00067 0.00000 0.00338 0.00338 2.12161 R9 2.13413 -0.00173 0.00000 -0.00654 -0.00654 2.12758 R10 5.03318 -0.00038 0.00000 0.00646 0.00647 5.03964 R11 2.63386 -0.00046 0.00000 -0.00125 -0.00125 2.63261 R12 2.08367 -0.00022 0.00000 -0.00084 -0.00084 2.08283 R13 4.07604 -0.00102 0.00000 0.00754 0.00754 4.08358 R14 2.63989 0.00006 0.00000 0.00080 0.00080 2.64068 R15 2.07968 0.00006 0.00000 0.00014 0.00014 2.07982 R16 2.07974 0.00002 0.00000 0.00006 0.00006 2.07980 R17 4.65549 0.00040 0.00000 0.03251 0.03251 4.68800 R18 2.81333 -0.00006 0.00000 0.00050 0.00050 2.81383 R19 2.66278 0.00015 0.00000 -0.00014 -0.00014 2.66265 R20 2.30648 0.00009 0.00000 0.00006 0.00006 2.30654 R21 2.66251 -0.00027 0.00000 -0.00095 -0.00095 2.66156 R22 2.06523 -0.00012 0.00000 0.00001 0.00001 2.06524 R23 2.81468 -0.00015 0.00000 0.00028 0.00028 2.81496 R24 2.06614 0.00002 0.00000 -0.00079 -0.00081 2.06533 R25 2.66175 0.00011 0.00000 0.00049 0.00049 2.66224 R26 2.30640 0.00006 0.00000 0.00004 0.00004 2.30644 A1 2.08837 0.00028 0.00000 0.00252 0.00252 2.09089 A2 2.03085 -0.00014 0.00000 -0.00057 -0.00057 2.03029 A3 2.09664 -0.00012 0.00000 -0.00169 -0.00169 2.09495 A4 1.98162 -0.00009 0.00000 -0.00033 -0.00034 1.98128 A5 1.92588 -0.00023 0.00000 -0.00453 -0.00453 1.92135 A6 1.87306 0.00013 0.00000 0.00358 0.00357 1.87663 A7 1.92110 -0.00001 0.00000 -0.00061 -0.00062 1.92048 A8 1.90068 0.00016 0.00000 0.00288 0.00288 1.90356 A9 1.85650 0.00005 0.00000 -0.00079 -0.00078 1.85572 A10 1.98187 -0.00012 0.00000 -0.00053 -0.00053 1.98134 A11 1.92172 -0.00023 0.00000 -0.00281 -0.00282 1.91890 A12 1.90360 0.00017 0.00000 -0.00132 -0.00135 1.90225 A13 1.80598 -0.00048 0.00000 -0.00261 -0.00262 1.80336 A14 1.92498 0.00004 0.00000 -0.00187 -0.00188 1.92310 A15 1.86950 0.00013 0.00000 0.00814 0.00813 1.87763 A16 1.09768 0.00005 0.00000 0.00343 0.00342 1.10110 A17 1.85715 0.00005 0.00000 -0.00136 -0.00134 1.85581 A18 0.97521 0.00006 0.00000 -0.00647 -0.00646 0.96875 A19 2.56617 0.00030 0.00000 0.00202 0.00193 2.56809 A20 2.08961 0.00038 0.00000 0.00394 0.00393 2.09354 A21 2.02889 0.00002 0.00000 -0.00128 -0.00128 2.02761 A22 1.66042 -0.00025 0.00000 -0.00468 -0.00466 1.65576 A23 2.09808 -0.00031 0.00000 -0.00415 -0.00414 2.09394 A24 1.69286 -0.00038 0.00000 -0.00165 -0.00165 1.69121 A25 1.69994 0.00041 0.00000 0.01031 0.01032 1.71025 A26 2.06387 -0.00044 0.00000 -0.00148 -0.00149 2.06238 A27 2.10704 0.00019 0.00000 0.00064 0.00064 2.10768 A28 2.10011 0.00021 0.00000 0.00039 0.00039 2.10050 A29 2.06259 0.00000 0.00000 0.00005 0.00005 2.06263 A30 2.10765 0.00002 0.00000 0.00015 0.00016 2.10781 A31 2.10050 -0.00004 0.00000 -0.00037 -0.00037 2.10014 A32 1.27428 -0.00023 0.00000 -0.00680 -0.00682 1.26747 A33 1.90275 -0.00005 0.00000 0.00003 0.00003 1.90278 A34 2.35236 0.00002 0.00000 -0.00029 -0.00029 2.35208 A35 2.02803 0.00003 0.00000 0.00026 0.00026 2.02828 A36 1.86763 0.00004 0.00000 0.00017 0.00017 1.86780 A37 2.10435 0.00006 0.00000 -0.00101 -0.00102 2.10333 A38 2.20296 -0.00009 0.00000 -0.00214 -0.00214 2.20081 A39 1.87864 -0.00056 0.00000 -0.00315 -0.00317 1.87547 A40 1.76226 -0.00029 0.00000 -0.00359 -0.00358 1.75868 A41 1.53894 0.00040 0.00000 0.00465 0.00464 1.54359 A42 1.86697 0.00013 0.00000 0.00007 0.00006 1.86704 A43 2.19617 0.00035 0.00000 0.00580 0.00581 2.20198 A44 2.10547 -0.00029 0.00000 -0.00537 -0.00537 2.10010 A45 1.90283 -0.00006 0.00000 0.00004 0.00003 1.90287 A46 2.35127 0.00005 0.00000 0.00059 0.00059 2.35186 A47 2.02903 0.00001 0.00000 -0.00062 -0.00062 2.02841 A48 1.88449 -0.00006 0.00000 -0.00024 -0.00025 1.88425 A49 0.88876 0.00004 0.00000 -0.00379 -0.00379 0.88496 A50 1.42603 -0.00045 0.00000 -0.00471 -0.00470 1.42133 A51 1.42477 -0.00035 0.00000 -0.00243 -0.00244 1.42233 D1 -0.57880 -0.00007 0.00000 0.00302 0.00301 -0.57579 D2 -2.74490 0.00019 0.00000 0.00758 0.00758 -2.73732 D3 1.52247 0.00017 0.00000 0.00888 0.00888 1.53135 D4 2.94796 -0.00008 0.00000 0.00270 0.00270 2.95066 D5 0.78187 0.00017 0.00000 0.00727 0.00726 0.78913 D6 -1.23395 0.00016 0.00000 0.00857 0.00857 -1.22538 D7 0.59352 0.00009 0.00000 -0.00063 -0.00063 0.59288 D8 -2.71636 -0.00004 0.00000 -0.00178 -0.00178 -2.71813 D9 -2.94788 0.00010 0.00000 -0.00001 -0.00001 -2.94789 D10 0.02543 -0.00002 0.00000 -0.00115 -0.00115 0.02428 D11 0.01342 0.00011 0.00000 -0.00046 -0.00046 0.01296 D12 -2.15475 0.00033 0.00000 0.00458 0.00458 -2.15017 D13 2.09670 0.00030 0.00000 0.00858 0.00856 2.10526 D14 -1.13854 0.00024 0.00000 -0.00320 -0.00319 -1.14174 D15 2.18211 -0.00027 0.00000 -0.00714 -0.00714 2.17497 D16 0.01393 -0.00005 0.00000 -0.00210 -0.00210 0.01183 D17 -2.01780 -0.00007 0.00000 0.00190 0.00188 -2.01592 D18 1.03014 -0.00013 0.00000 -0.00989 -0.00987 1.02027 D19 -2.07216 -0.00012 0.00000 -0.00677 -0.00677 -2.07894 D20 2.04285 0.00010 0.00000 -0.00173 -0.00174 2.04111 D21 0.01111 0.00008 0.00000 0.00227 0.00225 0.01336 D22 3.05905 0.00002 0.00000 -0.00952 -0.00951 3.04955 D23 0.56030 0.00007 0.00000 -0.00346 -0.00347 0.55683 D24 -2.96419 0.00024 0.00000 -0.00851 -0.00852 -2.97270 D25 -1.20378 0.00058 0.00000 0.00047 0.00048 -1.20330 D26 2.72671 -0.00030 0.00000 -0.00902 -0.00903 2.71768 D27 -0.79778 -0.00012 0.00000 -0.01407 -0.01408 -0.81185 D28 0.96263 0.00022 0.00000 -0.00508 -0.00508 0.95755 D29 -1.54233 -0.00015 0.00000 -0.00707 -0.00706 -1.54939 D30 1.21637 0.00002 0.00000 -0.01212 -0.01211 1.20425 D31 2.97677 0.00036 0.00000 -0.00314 -0.00311 2.97366 D32 2.19357 -0.00044 0.00000 -0.00494 -0.00495 2.18862 D33 -1.33092 -0.00026 0.00000 -0.00999 -0.01000 -1.34092 D34 0.42949 0.00008 0.00000 -0.00100 -0.00100 0.42848 D35 2.44286 -0.00001 0.00000 0.00012 0.00012 2.44297 D36 0.94316 0.00009 0.00000 -0.00086 -0.00086 0.94230 D37 0.52626 -0.00010 0.00000 -0.00072 -0.00072 0.52554 D38 -0.97344 0.00000 0.00000 -0.00170 -0.00170 -0.97514 D39 -2.00170 0.00003 0.00000 -0.00202 -0.00201 -2.00371 D40 2.78179 0.00012 0.00000 -0.00300 -0.00299 2.77880 D41 -0.86187 -0.00018 0.00000 -0.02111 -0.02114 -0.88301 D42 -2.36157 -0.00008 0.00000 -0.02210 -0.02212 -2.38369 D43 -0.59770 0.00005 0.00000 0.00651 0.00651 -0.59119 D44 2.71025 0.00029 0.00000 0.00958 0.00958 2.71983 D45 2.94209 -0.00022 0.00000 0.01103 0.01102 2.95311 D46 -0.03315 0.00003 0.00000 0.01410 0.01410 -0.01905 D47 1.14787 -0.00039 0.00000 0.00091 0.00091 1.14878 D48 -1.82737 -0.00014 0.00000 0.00399 0.00399 -1.82338 D49 1.35811 -0.00002 0.00000 0.00268 0.00267 1.36078 D50 -2.16835 0.00032 0.00000 -0.00051 -0.00050 -2.16885 D51 -0.37810 0.00005 0.00000 0.00288 0.00286 -0.37524 D52 1.09224 0.00020 0.00000 0.00500 0.00500 1.09723 D53 3.04592 0.00003 0.00000 0.00250 0.00251 3.04843 D54 -1.12765 -0.00021 0.00000 -0.00230 -0.00230 -1.12995 D55 -1.01677 -0.00007 0.00000 0.00218 0.00217 -1.01460 D56 0.93691 -0.00024 0.00000 -0.00031 -0.00031 0.93660 D57 3.04653 -0.00048 0.00000 -0.00512 -0.00513 3.04141 D58 3.14038 0.00024 0.00000 0.00453 0.00451 -3.13830 D59 -1.18913 0.00007 0.00000 0.00203 0.00202 -1.18711 D60 0.92049 -0.00017 0.00000 -0.00277 -0.00279 0.91770 D61 0.00740 0.00000 0.00000 -0.00411 -0.00410 0.00329 D62 -2.96663 0.00011 0.00000 -0.00302 -0.00302 -2.96965 D63 2.98332 -0.00025 0.00000 -0.00714 -0.00714 2.97618 D64 0.00930 -0.00013 0.00000 -0.00606 -0.00606 0.00324 D65 -0.68406 -0.00011 0.00000 -0.00263 -0.00264 -0.68669 D66 0.81828 -0.00041 0.00000 -0.00641 -0.00640 0.81188 D67 -0.00541 -0.00010 0.00000 -0.00170 -0.00170 -0.00710 D68 -2.69218 -0.00008 0.00000 0.00465 0.00466 -2.68753 D69 3.12569 -0.00003 0.00000 -0.00192 -0.00192 3.12377 D70 0.43891 -0.00001 0.00000 0.00443 0.00443 0.44335 D71 0.01166 -0.00007 0.00000 -0.00208 -0.00208 0.00958 D72 -3.12163 -0.00013 0.00000 -0.00191 -0.00191 -3.12353 D73 1.87888 -0.00029 0.00000 -0.00081 -0.00080 1.87808 D74 -0.00270 0.00022 0.00000 0.00456 0.00456 0.00186 D75 -2.64402 -0.00005 0.00000 0.00549 0.00548 -2.63854 D76 -1.75069 -0.00026 0.00000 -0.00719 -0.00718 -1.75787 D77 2.65092 0.00026 0.00000 -0.00182 -0.00182 2.64910 D78 0.00959 -0.00001 0.00000 -0.00089 -0.00090 0.00870 D79 -1.95262 0.00042 0.00000 -0.00110 -0.00109 -1.95370 D80 1.20115 0.00033 0.00000 -0.00226 -0.00225 1.19889 D81 0.00997 -0.00027 0.00000 -0.00601 -0.00601 0.00396 D82 -3.11945 -0.00036 0.00000 -0.00717 -0.00717 -3.12663 D83 2.68261 0.00019 0.00000 -0.00314 -0.00314 2.67947 D84 -0.44682 0.00010 0.00000 -0.00430 -0.00430 -0.45112 D85 0.53381 0.00022 0.00000 0.00067 0.00067 0.53447 D86 -0.36512 0.00012 0.00000 0.00401 0.00400 -0.36112 D87 -1.39554 0.00053 0.00000 -0.00028 -0.00029 -1.39583 D88 -2.29446 0.00044 0.00000 0.00306 0.00304 -2.29142 D89 2.30842 0.00009 0.00000 -0.00122 -0.00123 2.30719 D90 1.40950 -0.00001 0.00000 0.00212 0.00210 1.41160 D91 -0.01335 0.00021 0.00000 0.00493 0.00493 -0.00842 D92 3.11860 0.00028 0.00000 0.00586 0.00586 3.12446 Item Value Threshold Converged? Maximum Force 0.001728 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.025645 0.001800 NO RMS Displacement 0.004605 0.001200 NO Predicted change in Energy=-4.611109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517521 -1.014070 2.101686 2 6 0 0.766068 -0.517229 2.673538 3 6 0 0.793357 0.990647 2.886304 4 6 0 -0.475430 1.669490 2.496984 5 6 0 -1.691225 1.003417 2.634674 6 6 0 -1.713194 -0.378581 2.429011 7 1 0 1.659415 1.440158 2.331011 8 1 0 1.624685 -0.829136 2.021736 9 1 0 0.917524 -1.031370 3.664149 10 1 0 -0.525770 -2.060424 1.755204 11 1 0 -0.450494 2.771179 2.475145 12 1 0 -2.631874 1.564923 2.740500 13 1 0 -2.671583 -0.916235 2.368158 14 1 0 0.972023 1.203532 3.977330 15 6 0 -1.532198 -0.410609 -0.473028 16 6 0 -0.235388 -0.072355 0.175839 17 6 0 -0.227175 1.321364 0.378769 18 6 0 -1.520831 1.844357 -0.142645 19 8 0 -2.283023 0.769718 -0.641573 20 1 0 0.642070 -0.706385 0.026003 21 1 0 0.656561 1.963780 0.407098 22 8 0 -2.026684 2.951513 -0.231956 23 8 0 -2.048650 -1.440315 -0.876475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490459 0.000000 3 C 2.520499 1.523057 0.000000 4 C 2.712845 2.520760 1.490711 0.000000 5 C 2.394141 2.890011 2.497324 1.393115 0.000000 6 C 1.393062 2.495146 2.892524 2.394008 1.397390 7 H 3.288598 2.178705 1.122706 2.153533 3.392601 8 H 2.151659 1.122210 2.179494 3.298405 3.837865 9 H 2.121543 1.126317 2.170026 3.255340 3.464931 10 H 1.102259 2.212157 3.511199 3.803292 3.393947 11 H 3.804218 3.511838 2.210545 1.102188 2.165605 12 H 3.395552 3.985706 3.476097 2.172667 1.100594 13 H 2.172686 3.474178 3.988795 3.394946 2.171911 14 H 3.264130 2.168711 1.125868 2.122184 2.989258 15 C 2.832470 3.897984 4.319356 3.776843 3.417978 16 C 2.162247 2.727513 3.087864 2.911933 3.053296 17 C 2.916675 3.103694 2.727378 2.160938 2.708070 18 C 3.770180 4.328728 3.906254 2.844483 2.906839 19 O 3.718113 4.684351 4.686026 3.731959 3.337459 20 H 2.397453 2.657179 3.329284 3.605459 3.895235 21 H 3.621835 3.362164 2.666864 2.394918 3.375869 22 O 4.842449 5.317286 4.639092 3.390735 3.482123 23 O 3.375719 4.623561 5.305194 4.850374 4.292755 6 7 8 9 10 6 C 0.000000 7 H 3.833002 0.000000 8 H 3.392684 2.290535 0.000000 9 H 2.978653 2.904498 1.799582 0.000000 10 H 2.166238 4.166613 2.492302 2.605018 0.000000 11 H 3.393749 2.498821 4.180217 4.212432 4.885527 12 H 2.172143 4.312587 4.936236 4.493561 4.306928 13 H 1.100584 4.930671 4.311092 3.817661 2.507867 14 H 3.480052 1.799686 2.895178 2.257397 4.223108 15 C 2.907855 4.634044 4.045359 4.847960 2.949544 16 C 2.711912 3.243876 2.727622 3.797001 2.555608 17 C 3.049846 2.717458 3.279233 4.199930 3.663362 18 C 3.404684 4.049236 4.661157 5.357897 4.454132 19 O 3.327429 4.982826 4.991966 5.659210 4.103922 20 H 3.380706 3.309939 2.227903 3.663004 2.487450 21 H 3.897502 2.231891 3.368189 4.432539 4.405623 22 O 4.274173 4.737122 5.718823 6.301695 5.596523 23 O 3.487986 5.686373 4.718745 5.438997 3.103132 11 12 13 14 15 11 H 0.000000 12 H 2.506768 0.000000 13 H 4.306008 2.509255 0.000000 14 H 2.595695 3.827326 4.512063 0.000000 15 C 4.470524 3.929220 3.102611 5.355583 0.000000 16 C 3.663163 3.873152 3.384294 4.187727 1.489014 17 C 2.558638 3.379300 3.865184 3.794944 2.329887 18 C 2.976146 3.102422 3.905026 4.857898 2.279068 19 O 4.132546 3.491771 3.471584 5.667255 1.409012 20 H 4.391520 4.821415 4.063253 4.401096 2.250324 21 H 2.480783 4.051870 4.818380 3.663885 3.347090 22 O 3.137721 3.335323 4.704887 5.455802 3.406830 23 O 5.614636 4.738577 3.345197 6.298715 1.220568 16 17 18 19 20 16 C 0.000000 17 C 1.408439 0.000000 18 C 2.329717 1.489612 0.000000 19 O 2.360097 2.360492 1.408799 0.000000 20 H 1.092876 2.234233 3.348562 3.343756 0.000000 21 H 2.234926 1.092927 2.248892 3.341653 2.697262 22 O 3.538194 2.503719 1.220515 2.234664 4.535307 23 O 2.503318 3.538401 3.406783 2.234805 2.931398 21 22 23 21 H 0.000000 22 O 2.929814 0.000000 23 O 4.533607 4.438923 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 -1.302247 1.353406 0.305848 2 6 0 -2.401872 0.768952 -0.513117 3 6 0 -2.401313 -0.753973 -0.533152 4 6 0 -1.311702 -1.359338 0.284467 5 6 0 -0.862994 -0.712252 1.433689 6 6 0 -0.856222 0.685085 1.443842 7 1 0 -2.341980 -1.123032 -1.591804 8 1 0 -2.355341 1.167260 -1.561230 9 1 0 -3.376521 1.130844 -0.079892 10 1 0 -1.142142 2.439353 0.205545 11 1 0 -1.165774 -2.446000 0.171830 12 1 0 -0.377439 -1.276624 2.244261 13 1 0 -0.362540 1.232530 2.261073 14 1 0 -3.381380 -1.126143 -0.122618 15 6 0 1.468721 1.142023 -0.241822 16 6 0 0.277369 0.703018 -1.019716 17 6 0 0.281725 -0.705413 -1.020534 18 6 0 1.475078 -1.137036 -0.240436 19 8 0 2.161466 0.004564 0.218186 20 1 0 -0.146947 1.346036 -1.794869 21 1 0 -0.131512 -1.351178 -1.799452 22 8 0 1.961457 -2.215478 0.059656 23 8 0 1.949867 2.223429 0.056252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577674 0.8544926 0.6490322 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 468.3593717111 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000395 0.000540 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514890967322E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218350 -0.000061817 -0.000350020 2 6 0.000154532 -0.000126050 0.000060755 3 6 0.000210429 -0.000277170 -0.000120512 4 6 0.000396643 0.000316217 -0.000133307 5 6 -0.000136563 -0.000614581 -0.000217959 6 6 -0.000326105 0.000528850 -0.000064036 7 1 -0.000281806 0.000000339 -0.000090933 8 1 0.000116348 0.000145782 -0.000153129 9 1 -0.000182663 0.000021786 -0.000062352 10 1 -0.000043420 -0.000135960 0.000227241 11 1 -0.000064112 0.000159557 0.000011250 12 1 0.000025818 -0.000000584 -0.000048651 13 1 0.000010095 -0.000010626 -0.000013396 14 1 -0.000181485 0.000163315 0.000153244 15 6 -0.000102114 -0.000041891 0.000092226 16 6 -0.000020518 -0.000395285 0.000218254 17 6 -0.000029373 0.000431118 0.000275614 18 6 -0.000003467 -0.000032065 0.000264039 19 8 -0.000000971 -0.000045007 0.000028580 20 1 0.000057062 -0.000037136 -0.000155959 21 1 0.000172632 -0.000012432 0.000016549 22 8 0.000006368 0.000020625 0.000016607 23 8 0.000004319 0.000003015 0.000045894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614581 RMS 0.000188718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641522 RMS 0.000115038 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 24 25 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05970 0.00172 0.00394 0.01036 0.01375 Eigenvalues --- 0.01409 0.01644 0.01745 0.02148 0.02310 Eigenvalues --- 0.02574 0.02860 0.02891 0.03052 0.03244 Eigenvalues --- 0.03661 0.03962 0.04457 0.05243 0.05354 Eigenvalues --- 0.06068 0.06784 0.07135 0.08178 0.08989 Eigenvalues --- 0.09670 0.09929 0.10569 0.11223 0.11292 Eigenvalues --- 0.12343 0.13334 0.13648 0.15833 0.17194 Eigenvalues --- 0.18151 0.19198 0.24159 0.25349 0.26997 Eigenvalues --- 0.29345 0.30328 0.31050 0.32383 0.33999 Eigenvalues --- 0.35088 0.35604 0.35915 0.36507 0.36856 Eigenvalues --- 0.37751 0.39474 0.41715 0.42024 0.47552 Eigenvalues --- 0.49601 0.53444 0.70021 0.77372 0.82724 Eigenvalues --- 1.18277 1.20128 1.55464 Eigenvectors required to have negative eigenvalues: R13 D77 D75 D7 D68 1 -0.40346 -0.22677 0.21366 0.21023 0.20054 D70 D23 D1 D83 D43 1 0.19433 0.17989 -0.17449 -0.16466 -0.16301 RFO step: Lambda0=9.966519523D-07 Lambda=-1.13496663D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00277789 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81656 0.00007 0.00000 0.00007 0.00007 2.81663 R2 2.63251 0.00026 0.00000 0.00004 0.00004 2.63254 R3 2.08297 0.00006 0.00000 0.00012 0.00012 2.08309 R4 2.87816 0.00003 0.00000 0.00009 0.00009 2.87825 R5 2.12067 0.00014 0.00000 0.00030 0.00030 2.12097 R6 2.12843 -0.00009 0.00000 -0.00131 -0.00131 2.12712 R7 2.81703 -0.00014 0.00000 -0.00016 -0.00015 2.81688 R8 2.12161 -0.00017 0.00000 -0.00095 -0.00095 2.12065 R9 2.12758 0.00015 0.00000 0.00139 0.00139 2.12897 R10 5.03964 -0.00016 0.00000 -0.00603 -0.00603 5.03361 R11 2.63261 0.00027 0.00000 0.00016 0.00016 2.63276 R12 2.08283 0.00009 0.00000 0.00107 0.00107 2.08391 R13 4.08358 -0.00064 0.00000 -0.00011 -0.00011 4.08347 R14 2.64068 -0.00034 0.00000 -0.00076 -0.00076 2.63993 R15 2.07982 -0.00003 0.00000 0.00009 0.00009 2.07991 R16 2.07980 0.00000 0.00000 0.00008 0.00008 2.07989 R17 4.68800 0.00004 0.00000 0.01720 0.01720 4.70520 R18 2.81383 0.00000 0.00000 -0.00017 -0.00017 2.81366 R19 2.66265 0.00003 0.00000 0.00010 0.00010 2.66275 R20 2.30654 -0.00002 0.00000 0.00003 0.00003 2.30657 R21 2.66156 0.00038 0.00000 0.00042 0.00042 2.66199 R22 2.06524 0.00009 0.00000 0.00020 0.00020 2.06543 R23 2.81496 -0.00013 0.00000 0.00003 0.00003 2.81499 R24 2.06533 0.00020 0.00000 0.00098 0.00099 2.06632 R25 2.66224 0.00008 0.00000 0.00019 0.00019 2.66243 R26 2.30644 0.00001 0.00000 0.00003 0.00003 2.30647 A1 2.09089 -0.00003 0.00000 0.00001 0.00001 2.09089 A2 2.03029 0.00001 0.00000 -0.00043 -0.00043 2.02985 A3 2.09495 0.00000 0.00000 -0.00036 -0.00036 2.09459 A4 1.98128 0.00002 0.00000 0.00125 0.00125 1.98253 A5 1.92135 0.00002 0.00000 0.00035 0.00035 1.92170 A6 1.87663 -0.00004 0.00000 0.00020 0.00020 1.87683 A7 1.92048 -0.00009 0.00000 -0.00253 -0.00253 1.91794 A8 1.90356 0.00000 0.00000 -0.00084 -0.00084 1.90272 A9 1.85572 0.00009 0.00000 0.00167 0.00167 1.85738 A10 1.98134 0.00000 0.00000 0.00008 0.00007 1.98141 A11 1.91890 -0.00005 0.00000 -0.00134 -0.00134 1.91756 A12 1.90225 0.00012 0.00000 0.00123 0.00122 1.90347 A13 1.80336 -0.00011 0.00000 -0.00006 -0.00007 1.80329 A14 1.92310 -0.00005 0.00000 -0.00030 -0.00030 1.92280 A15 1.87763 -0.00006 0.00000 0.00019 0.00021 1.87784 A16 1.10110 0.00001 0.00000 0.00441 0.00441 1.10552 A17 1.85581 0.00004 0.00000 0.00022 0.00021 1.85603 A18 0.96875 -0.00003 0.00000 -0.00571 -0.00572 0.96304 A19 2.56809 0.00000 0.00000 -0.00221 -0.00222 2.56587 A20 2.09354 -0.00001 0.00000 0.00053 0.00052 2.09406 A21 2.02761 0.00007 0.00000 0.00039 0.00040 2.02801 A22 1.65576 -0.00001 0.00000 -0.00335 -0.00335 1.65240 A23 2.09394 -0.00002 0.00000 -0.00087 -0.00087 2.09307 A24 1.69121 -0.00022 0.00000 -0.00004 -0.00004 1.69117 A25 1.71025 0.00012 0.00000 0.00328 0.00327 1.71353 A26 2.06238 0.00009 0.00000 0.00141 0.00141 2.06379 A27 2.10768 -0.00005 0.00000 -0.00103 -0.00103 2.10665 A28 2.10050 -0.00005 0.00000 -0.00044 -0.00044 2.10006 A29 2.06263 -0.00004 0.00000 0.00039 0.00039 2.06302 A30 2.10781 -0.00001 0.00000 -0.00055 -0.00055 2.10726 A31 2.10014 0.00005 0.00000 0.00046 0.00046 2.10060 A32 1.26747 -0.00009 0.00000 -0.00404 -0.00404 1.26343 A33 1.90278 -0.00001 0.00000 -0.00010 -0.00010 1.90268 A34 2.35208 -0.00001 0.00000 0.00006 0.00006 2.35214 A35 2.02828 0.00002 0.00000 0.00004 0.00004 2.02832 A36 1.86780 -0.00007 0.00000 0.00018 0.00018 1.86799 A37 2.10333 0.00004 0.00000 0.00024 0.00024 2.10357 A38 2.20081 0.00004 0.00000 -0.00054 -0.00054 2.20027 A39 1.87547 -0.00013 0.00000 0.00059 0.00059 1.87606 A40 1.75868 -0.00023 0.00000 -0.00269 -0.00269 1.75599 A41 1.54359 0.00019 0.00000 0.00374 0.00375 1.54733 A42 1.86704 0.00002 0.00000 -0.00019 -0.00019 1.86685 A43 2.20198 0.00002 0.00000 -0.00282 -0.00282 2.19916 A44 2.10010 0.00003 0.00000 0.00201 0.00202 2.10211 A45 1.90287 -0.00002 0.00000 0.00002 0.00002 1.90289 A46 2.35186 -0.00001 0.00000 -0.00013 -0.00013 2.35173 A47 2.02841 0.00004 0.00000 0.00011 0.00011 2.02853 A48 1.88425 0.00008 0.00000 0.00009 0.00009 1.88434 A49 0.88496 0.00002 0.00000 -0.00045 -0.00046 0.88451 A50 1.42133 -0.00028 0.00000 -0.00118 -0.00118 1.42015 A51 1.42233 -0.00021 0.00000 -0.00488 -0.00488 1.41744 D1 -0.57579 0.00003 0.00000 0.00213 0.00213 -0.57366 D2 -2.73732 0.00012 0.00000 0.00427 0.00427 -2.73305 D3 1.53135 0.00002 0.00000 0.00200 0.00200 1.53335 D4 2.95066 0.00008 0.00000 0.00436 0.00437 2.95503 D5 0.78913 0.00016 0.00000 0.00651 0.00651 0.79564 D6 -1.22538 0.00007 0.00000 0.00423 0.00423 -1.22115 D7 0.59288 -0.00005 0.00000 -0.00359 -0.00359 0.58930 D8 -2.71813 -0.00003 0.00000 -0.00150 -0.00150 -2.71964 D9 -2.94789 -0.00010 0.00000 -0.00592 -0.00592 -2.95381 D10 0.02428 -0.00008 0.00000 -0.00383 -0.00383 0.02044 D11 0.01296 0.00000 0.00000 0.00178 0.00178 0.01474 D12 -2.15017 0.00010 0.00000 0.00315 0.00315 -2.14703 D13 2.10526 0.00001 0.00000 0.00293 0.00294 2.10820 D14 -1.14174 0.00004 0.00000 -0.00302 -0.00302 -1.14476 D15 2.17497 -0.00002 0.00000 0.00121 0.00120 2.17617 D16 0.01183 0.00008 0.00000 0.00258 0.00257 0.01441 D17 -2.01592 -0.00001 0.00000 0.00236 0.00237 -2.01355 D18 1.02027 0.00002 0.00000 -0.00359 -0.00360 1.01667 D19 -2.07894 0.00003 0.00000 0.00130 0.00130 -2.07764 D20 2.04111 0.00014 0.00000 0.00267 0.00267 2.04378 D21 0.01336 0.00004 0.00000 0.00245 0.00246 0.01582 D22 3.04955 0.00007 0.00000 -0.00350 -0.00350 3.04604 D23 0.55683 -0.00005 0.00000 -0.00487 -0.00487 0.55196 D24 -2.97270 0.00007 0.00000 -0.00494 -0.00494 -2.97765 D25 -1.20330 0.00021 0.00000 -0.00291 -0.00291 -1.20621 D26 2.71768 -0.00015 0.00000 -0.00681 -0.00681 2.71088 D27 -0.81185 -0.00003 0.00000 -0.00688 -0.00688 -0.81873 D28 0.95755 0.00011 0.00000 -0.00484 -0.00484 0.95271 D29 -1.54939 -0.00016 0.00000 -0.00660 -0.00660 -1.55599 D30 1.20425 -0.00004 0.00000 -0.00667 -0.00667 1.19759 D31 2.97366 0.00011 0.00000 -0.00464 -0.00463 2.96903 D32 2.18862 -0.00018 0.00000 -0.00320 -0.00320 2.18542 D33 -1.34092 -0.00006 0.00000 -0.00327 -0.00327 -1.34419 D34 0.42848 0.00008 0.00000 -0.00123 -0.00124 0.42725 D35 2.44297 0.00004 0.00000 -0.00086 -0.00086 2.44211 D36 0.94230 0.00009 0.00000 0.00447 0.00446 0.94676 D37 0.52554 0.00000 0.00000 -0.00128 -0.00128 0.52426 D38 -0.97514 0.00004 0.00000 0.00405 0.00405 -0.97109 D39 -2.00371 0.00006 0.00000 -0.00278 -0.00278 -2.00649 D40 2.77880 0.00011 0.00000 0.00255 0.00255 2.78135 D41 -0.88301 0.00010 0.00000 -0.01064 -0.01063 -0.89364 D42 -2.38369 0.00015 0.00000 -0.00531 -0.00530 -2.38899 D43 -0.59119 0.00002 0.00000 0.00357 0.00357 -0.58762 D44 2.71983 0.00008 0.00000 0.00402 0.00402 2.72385 D45 2.95311 -0.00012 0.00000 0.00335 0.00335 2.95646 D46 -0.01905 -0.00007 0.00000 0.00380 0.00380 -0.01525 D47 1.14878 -0.00012 0.00000 -0.00028 -0.00028 1.14850 D48 -1.82338 -0.00007 0.00000 0.00018 0.00018 -1.82321 D49 1.36078 0.00002 0.00000 -0.00280 -0.00280 1.35798 D50 -2.16885 0.00014 0.00000 -0.00255 -0.00254 -2.17140 D51 -0.37524 -0.00004 0.00000 -0.00079 -0.00079 -0.37603 D52 1.09723 -0.00004 0.00000 0.00327 0.00327 1.10050 D53 3.04843 -0.00016 0.00000 0.00214 0.00214 3.05057 D54 -1.12995 -0.00011 0.00000 0.00475 0.00474 -1.12521 D55 -1.01460 0.00001 0.00000 0.00338 0.00338 -1.01122 D56 0.93660 -0.00011 0.00000 0.00225 0.00225 0.93885 D57 3.04141 -0.00006 0.00000 0.00486 0.00486 3.04626 D58 -3.13830 0.00005 0.00000 0.00354 0.00354 -3.13476 D59 -1.18711 -0.00006 0.00000 0.00241 0.00242 -1.18469 D60 0.91770 -0.00001 0.00000 0.00502 0.00502 0.92272 D61 0.00329 0.00000 0.00000 0.00043 0.00043 0.00373 D62 -2.96965 -0.00002 0.00000 -0.00154 -0.00154 -2.97119 D63 2.97618 -0.00006 0.00000 -0.00008 -0.00008 2.97610 D64 0.00324 -0.00007 0.00000 -0.00205 -0.00205 0.00119 D65 -0.68669 0.00006 0.00000 -0.00059 -0.00059 -0.68729 D66 0.81188 -0.00014 0.00000 0.00188 0.00187 0.81376 D67 -0.00710 -0.00001 0.00000 0.00034 0.00034 -0.00676 D68 -2.68753 -0.00003 0.00000 0.00073 0.00073 -2.68680 D69 3.12377 0.00002 0.00000 -0.00023 -0.00023 3.12354 D70 0.44335 0.00000 0.00000 0.00016 0.00016 0.44351 D71 0.00958 -0.00002 0.00000 -0.00122 -0.00122 0.00835 D72 -3.12353 -0.00005 0.00000 -0.00077 -0.00077 -3.12430 D73 1.87808 -0.00027 0.00000 -0.00224 -0.00224 1.87584 D74 0.00186 0.00003 0.00000 0.00063 0.00063 0.00249 D75 -2.63854 -0.00012 0.00000 0.00188 0.00188 -2.63667 D76 -1.75787 -0.00025 0.00000 -0.00237 -0.00237 -1.76024 D77 2.64910 0.00006 0.00000 0.00050 0.00050 2.64959 D78 0.00870 -0.00010 0.00000 0.00175 0.00174 0.01044 D79 -1.95370 0.00018 0.00000 -0.00090 -0.00090 -1.95461 D80 1.19889 0.00012 0.00000 -0.00135 -0.00135 1.19754 D81 0.00396 -0.00005 0.00000 -0.00141 -0.00141 0.00255 D82 -3.12663 -0.00011 0.00000 -0.00186 -0.00186 -3.12848 D83 2.67947 0.00009 0.00000 -0.00418 -0.00419 2.67528 D84 -0.45112 0.00003 0.00000 -0.00464 -0.00464 -0.45576 D85 0.53447 0.00004 0.00000 -0.00038 -0.00038 0.53409 D86 -0.36112 -0.00001 0.00000 -0.00036 -0.00036 -0.36148 D87 -1.39583 0.00006 0.00000 -0.00331 -0.00331 -1.39914 D88 -2.29142 0.00000 0.00000 -0.00330 -0.00329 -2.29471 D89 2.30719 -0.00011 0.00000 -0.00110 -0.00110 2.30609 D90 1.41160 -0.00017 0.00000 -0.00109 -0.00108 1.41052 D91 -0.00842 0.00004 0.00000 0.00162 0.00162 -0.00680 D92 3.12446 0.00009 0.00000 0.00198 0.00197 3.12644 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.013682 0.001800 NO RMS Displacement 0.002780 0.001200 NO Predicted change in Energy=-5.187863D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517911 -1.016206 2.103126 2 6 0 0.765419 -0.516672 2.673308 3 6 0 0.792602 0.991516 2.884212 4 6 0 -0.477367 1.669405 2.497400 5 6 0 -1.692445 1.001483 2.633297 6 6 0 -1.713955 -0.380194 2.428155 7 1 0 1.656192 1.439349 2.324753 8 1 0 1.624184 -0.826479 2.020423 9 1 0 0.918249 -1.028410 3.664163 10 1 0 -0.525775 -2.064533 1.762444 11 1 0 -0.454667 2.771771 2.478771 12 1 0 -2.633608 1.562592 2.737147 13 1 0 -2.671953 -0.918670 2.367601 14 1 0 0.975274 1.207277 3.974769 15 6 0 -1.532453 -0.409123 -0.473113 16 6 0 -0.235304 -0.072859 0.175906 17 6 0 -0.225134 1.320935 0.379771 18 6 0 -1.518534 1.845708 -0.140538 19 8 0 -2.281560 0.772405 -0.641338 20 1 0 0.641689 -0.707590 0.025552 21 1 0 0.661593 1.960182 0.406377 22 8 0 -2.023720 2.953385 -0.227375 23 8 0 -2.050156 -1.437909 -0.877351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490495 0.000000 3 C 2.521604 1.523106 0.000000 4 C 2.714701 2.520793 1.490631 0.000000 5 C 2.394093 2.889202 2.497702 1.393198 0.000000 6 C 1.393081 2.495199 2.893511 2.394745 1.396989 7 H 3.287186 2.177381 1.122201 2.152861 3.391208 8 H 2.152070 1.122371 2.177789 3.297493 3.836285 9 H 2.121212 1.125622 2.168919 3.253811 3.463939 10 H 1.102323 2.211951 3.512253 3.805890 3.394106 11 H 3.807082 3.512878 2.211192 1.102756 2.165616 12 H 3.395343 3.985072 3.476589 2.172156 1.100644 13 H 2.172408 3.474274 3.989842 3.395760 2.171870 14 H 3.267495 2.170217 1.126604 2.122816 2.993096 15 C 2.834582 3.897660 4.317327 3.775902 3.415435 16 C 2.164242 2.726799 3.086164 2.912631 3.052252 17 C 2.918544 3.101340 2.723331 2.160881 2.708030 18 C 3.771714 4.326085 3.901296 2.841449 2.904673 19 O 3.720440 4.683234 4.682733 3.729799 3.335082 20 H 2.399214 2.657512 3.328915 3.607274 3.894797 21 H 3.623406 3.359250 2.663671 2.398783 3.379315 22 O 4.843175 5.313619 4.632772 3.385884 3.478952 23 O 3.377699 4.624210 5.304031 4.849538 4.289900 6 7 8 9 10 6 C 0.000000 7 H 3.831360 0.000000 8 H 3.392431 2.286398 0.000000 9 H 2.979328 2.903173 1.800278 0.000000 10 H 2.166089 4.165857 2.494324 2.602939 0.000000 11 H 3.394591 2.500958 4.180802 4.210870 4.889582 12 H 2.171556 4.311339 4.934587 4.493144 4.306860 13 H 1.100629 4.928989 4.311128 3.818726 2.507049 14 H 3.484828 1.800017 2.894256 2.257880 4.225194 15 C 2.907084 4.627350 4.044288 4.848352 2.958294 16 C 2.711731 3.237604 2.725414 3.796274 2.562857 17 C 3.050624 2.708573 3.274615 4.196901 3.669273 18 C 3.404558 4.040009 4.656931 5.354831 4.460594 19 O 3.327529 4.974777 4.989613 5.658538 4.112076 20 H 3.380643 3.305282 2.226867 3.663181 2.494205 21 H 3.899766 2.222760 3.361131 4.428399 4.409886 22 O 4.273236 4.727305 5.713770 6.297137 5.602028 23 O 3.486856 5.680590 4.719292 5.440999 3.112060 11 12 13 14 15 11 H 0.000000 12 H 2.505326 0.000000 13 H 4.306747 2.508923 0.000000 14 H 2.594298 3.831708 4.517179 0.000000 15 C 4.471390 3.925045 3.102862 5.355848 0.000000 16 C 3.666501 3.871243 3.384697 4.187554 1.488924 17 C 2.561915 3.378811 3.867068 3.791821 2.330149 18 C 2.974926 3.099132 3.906779 4.854114 2.279268 19 O 4.131596 3.487477 3.473593 5.666086 1.409066 20 H 4.396161 4.820170 4.063246 4.401625 2.250477 21 H 2.489885 4.055727 4.821485 3.660421 3.346782 22 O 3.133391 3.330865 4.706050 5.449851 3.407079 23 O 5.615207 4.733711 3.344540 6.300262 1.220584 16 17 18 19 20 16 C 0.000000 17 C 1.408662 0.000000 18 C 2.329746 1.489628 0.000000 19 O 2.359984 2.360601 1.408897 0.000000 20 H 1.092980 2.234227 3.348654 3.343728 0.000000 21 H 2.234010 1.093449 2.250594 3.342256 2.694890 22 O 3.538251 2.503683 1.220533 2.234842 4.535539 23 O 2.503278 3.538684 3.407001 2.234890 2.931660 21 22 23 21 H 0.000000 22 O 2.932405 0.000000 23 O 4.533052 4.439214 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 -1.303830 1.355427 0.305916 2 6 0 -2.401245 0.767482 -0.513582 3 6 0 -2.398394 -0.755493 -0.533391 4 6 0 -1.310204 -1.359202 0.287193 5 6 0 -0.861008 -0.708979 1.434552 6 6 0 -0.855460 0.687971 1.443520 7 1 0 -2.334212 -1.123031 -1.591754 8 1 0 -2.353674 1.163101 -1.562838 9 1 0 -3.376719 1.126868 -0.081937 10 1 0 -1.149475 2.442461 0.207697 11 1 0 -1.165211 -2.447011 0.178927 12 1 0 -0.373426 -1.271851 2.245018 13 1 0 -0.362657 1.237003 2.260277 14 1 0 -3.379724 -1.130570 -0.126521 15 6 0 1.468952 1.141432 -0.242488 16 6 0 0.277302 0.703289 -1.020238 17 6 0 0.280430 -0.705370 -1.021163 18 6 0 1.473049 -1.137831 -0.240377 19 8 0 2.161094 0.003361 0.217078 20 1 0 -0.146612 1.346318 -1.795748 21 1 0 -0.133019 -1.348529 -1.802851 22 8 0 1.957491 -2.216728 0.061284 23 8 0 1.951062 2.222478 0.055397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571915 0.8551789 0.6494356 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 468.3847254566 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000388 -0.000047 0.000096 Ang= 0.05 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) = -0.514903796118E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149281 0.000185226 -0.000110923 2 6 0.000250455 0.000176207 -0.000172035 3 6 -0.000051652 -0.000237569 0.000427419 4 6 0.000249263 0.000340295 -0.000110521 5 6 -0.000067429 0.000075007 -0.000207702 6 6 -0.000060401 -0.000062494 -0.000101843 7 1 0.000024939 0.000234819 -0.000123091 8 1 0.000025983 -0.000072560 -0.000055465 9 1 -0.000085876 -0.000271333 0.000226857 10 1 0.000007250 0.000041688 -0.000027291 11 1 0.000002488 -0.000240196 -0.000125081 12 1 0.000000645 0.000003681 0.000014435 13 1 -0.000000778 0.000039240 -0.000042081 14 1 -0.000265718 -0.000022925 -0.000293142 15 6 -0.000074574 -0.000019740 0.000085709 16 6 0.000037984 -0.000278442 0.000188127 17 6 0.000099682 0.000158280 0.000012432 18 6 0.000086558 -0.000008576 0.000184962 19 8 0.000022938 0.000006540 0.000130889 20 1 -0.000059516 -0.000040430 -0.000079856 21 1 -0.000300139 -0.000023642 0.000138230 22 8 0.000006516 -0.000033838 -0.000015487 23 8 0.000002102 0.000050763 0.000055458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427419 RMS 0.000147195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544191 RMS 0.000117131 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 24 25 28 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 --- -0.05853 0.00190 0.00420 0.01055 0.01378 Eigenvalues --- 0.01412 0.01634 0.01732 0.02192 0.02308 Eigenvalues --- 0.02575 0.02862 0.02898 0.03044 0.03293 Eigenvalues --- 0.03639 0.03916 0.04466 0.05222 0.05361 Eigenvalues --- 0.06078 0.06776 0.07218 0.08191 0.08995 Eigenvalues --- 0.09659 0.09939 0.10563 0.11227 0.11294 Eigenvalues --- 0.12351 0.13332 0.13646 0.15861 0.17195 Eigenvalues --- 0.18169 0.19211 0.24162 0.25376 0.27333 Eigenvalues --- 0.29367 0.30330 0.31048 0.32343 0.34001 Eigenvalues --- 0.35090 0.35608 0.35920 0.36507 0.36857 Eigenvalues --- 0.37753 0.39451 0.41717 0.42000 0.47558 Eigenvalues --- 0.49613 0.53442 0.70030 0.77293 0.82722 Eigenvalues --- 1.18276 1.20128 1.55443 Eigenvectors required to have negative eigenvalues: R13 D77 D75 D7 D68 1 -0.40224 -0.22497 0.22053 0.21095 0.20090 D70 D1 D83 D23 D84 1 0.19384 -0.18429 -0.17485 0.16292 -0.16207 RFO step: Lambda0=8.544280499D-07 Lambda=-7.89864893D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155208 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81663 -0.00006 0.00000 0.00009 0.00009 2.81672 R2 2.63254 0.00004 0.00000 -0.00007 -0.00007 2.63247 R3 2.08309 -0.00003 0.00000 -0.00005 -0.00005 2.08304 R4 2.87825 0.00002 0.00000 -0.00008 -0.00008 2.87817 R5 2.12097 0.00007 0.00000 -0.00026 -0.00026 2.12072 R6 2.12712 0.00031 0.00000 0.00112 0.00112 2.12823 R7 2.81688 -0.00007 0.00000 -0.00039 -0.00040 2.81649 R8 2.12065 0.00017 0.00000 0.00076 0.00076 2.12141 R9 2.12897 -0.00033 0.00000 -0.00119 -0.00119 2.12779 R10 5.03361 -0.00013 0.00000 -0.00075 -0.00075 5.03285 R11 2.63276 -0.00006 0.00000 -0.00060 -0.00060 2.63216 R12 2.08391 -0.00024 0.00000 -0.00070 -0.00070 2.08321 R13 4.08347 -0.00054 0.00000 0.00267 0.00267 4.08614 R14 2.63993 -0.00002 0.00000 0.00056 0.00056 2.64049 R15 2.07991 0.00000 0.00000 -0.00003 -0.00003 2.07989 R16 2.07989 -0.00002 0.00000 -0.00004 -0.00004 2.07984 R17 4.70520 -0.00007 0.00000 -0.00219 -0.00219 4.70301 R18 2.81366 -0.00003 0.00000 0.00028 0.00028 2.81394 R19 2.66275 -0.00002 0.00000 -0.00011 -0.00011 2.66264 R20 2.30657 -0.00006 0.00000 -0.00002 -0.00002 2.30654 R21 2.66199 0.00026 0.00000 -0.00053 -0.00053 2.66146 R22 2.06543 -0.00001 0.00000 -0.00008 -0.00008 2.06535 R23 2.81499 -0.00019 0.00000 -0.00029 -0.00029 2.81470 R24 2.06632 0.00001 0.00000 -0.00079 -0.00079 2.06553 R25 2.66243 -0.00006 0.00000 0.00000 0.00000 2.66243 R26 2.30647 -0.00003 0.00000 0.00000 0.00000 2.30647 A1 2.09089 0.00015 0.00000 0.00022 0.00022 2.09111 A2 2.02985 -0.00008 0.00000 -0.00006 -0.00006 2.02979 A3 2.09459 -0.00006 0.00000 -0.00001 -0.00001 2.09458 A4 1.98253 -0.00019 0.00000 -0.00097 -0.00097 1.98156 A5 1.92170 -0.00003 0.00000 -0.00020 -0.00020 1.92150 A6 1.87683 0.00001 0.00000 -0.00158 -0.00158 1.87525 A7 1.91794 0.00007 0.00000 0.00187 0.00187 1.91982 A8 1.90272 0.00019 0.00000 0.00138 0.00138 1.90410 A9 1.85738 -0.00004 0.00000 -0.00054 -0.00054 1.85685 A10 1.98141 0.00005 0.00000 0.00025 0.00025 1.98166 A11 1.91756 -0.00009 0.00000 0.00069 0.00069 1.91826 A12 1.90347 0.00010 0.00000 -0.00008 -0.00008 1.90339 A13 1.80329 -0.00019 0.00000 0.00072 0.00072 1.80401 A14 1.92280 -0.00006 0.00000 -0.00170 -0.00170 1.92111 A15 1.87784 -0.00003 0.00000 0.00005 0.00005 1.87789 A16 1.10552 -0.00004 0.00000 0.00011 0.00011 1.10562 A17 1.85603 0.00002 0.00000 0.00083 0.00083 1.85686 A18 0.96304 0.00005 0.00000 -0.00202 -0.00202 0.96102 A19 2.56587 0.00009 0.00000 -0.00073 -0.00073 2.56514 A20 2.09406 0.00010 0.00000 0.00108 0.00107 2.09513 A21 2.02801 0.00004 0.00000 0.00020 0.00020 2.02821 A22 1.65240 0.00000 0.00000 -0.00058 -0.00058 1.65182 A23 2.09307 -0.00010 0.00000 -0.00040 -0.00040 2.09266 A24 1.69117 -0.00025 0.00000 -0.00097 -0.00097 1.69020 A25 1.71353 0.00014 0.00000 -0.00065 -0.00065 1.71288 A26 2.06379 -0.00011 0.00000 -0.00060 -0.00060 2.06320 A27 2.10665 0.00005 0.00000 0.00050 0.00050 2.10715 A28 2.10006 0.00005 0.00000 0.00018 0.00018 2.10024 A29 2.06302 -0.00003 0.00000 -0.00037 -0.00037 2.06265 A30 2.10726 0.00004 0.00000 0.00049 0.00049 2.10774 A31 2.10060 -0.00002 0.00000 -0.00037 -0.00037 2.10023 A32 1.26343 -0.00006 0.00000 0.00082 0.00082 1.26425 A33 1.90268 0.00001 0.00000 0.00004 0.00004 1.90272 A34 2.35214 0.00001 0.00000 -0.00009 -0.00009 2.35205 A35 2.02832 -0.00001 0.00000 0.00005 0.00005 2.02837 A36 1.86799 -0.00010 0.00000 -0.00020 -0.00020 1.86779 A37 2.10357 0.00002 0.00000 -0.00008 -0.00008 2.10349 A38 2.20027 0.00011 0.00000 0.00040 0.00040 2.20067 A39 1.87606 -0.00016 0.00000 -0.00010 -0.00010 1.87596 A40 1.75599 -0.00019 0.00000 -0.00118 -0.00118 1.75481 A41 1.54733 0.00014 0.00000 -0.00130 -0.00130 1.54603 A42 1.86685 0.00004 0.00000 0.00030 0.00030 1.86715 A43 2.19916 0.00013 0.00000 0.00192 0.00192 2.20108 A44 2.10211 -0.00008 0.00000 -0.00097 -0.00097 2.10114 A45 1.90289 0.00000 0.00000 -0.00004 -0.00004 1.90284 A46 2.35173 0.00002 0.00000 0.00012 0.00012 2.35185 A47 2.02853 -0.00001 0.00000 -0.00007 -0.00007 2.02845 A48 1.88434 0.00006 0.00000 -0.00011 -0.00011 1.88423 A49 0.88451 -0.00003 0.00000 0.00012 0.00011 0.88462 A50 1.42015 -0.00019 0.00000 0.00080 0.00080 1.42094 A51 1.41744 -0.00016 0.00000 0.00156 0.00156 1.41901 D1 -0.57366 -0.00006 0.00000 -0.00298 -0.00298 -0.57664 D2 -2.73305 0.00000 0.00000 -0.00458 -0.00458 -2.73762 D3 1.53335 0.00006 0.00000 -0.00295 -0.00295 1.53040 D4 2.95503 -0.00007 0.00000 -0.00337 -0.00337 2.95166 D5 0.79564 -0.00001 0.00000 -0.00496 -0.00496 0.79068 D6 -1.22115 0.00005 0.00000 -0.00334 -0.00334 -1.22449 D7 0.58930 0.00005 0.00000 0.00198 0.00198 0.59127 D8 -2.71964 -0.00001 0.00000 0.00023 0.00024 -2.71940 D9 -2.95381 0.00006 0.00000 0.00237 0.00237 -2.95144 D10 0.02044 0.00000 0.00000 0.00063 0.00063 0.02107 D11 0.01474 0.00003 0.00000 0.00294 0.00294 0.01768 D12 -2.14703 0.00014 0.00000 0.00445 0.00445 -2.14258 D13 2.10820 0.00011 0.00000 0.00311 0.00311 2.11131 D14 -1.14476 0.00014 0.00000 0.00254 0.00254 -1.14222 D15 2.17617 -0.00009 0.00000 0.00340 0.00340 2.17958 D16 0.01441 0.00002 0.00000 0.00491 0.00491 0.01932 D17 -2.01355 -0.00001 0.00000 0.00357 0.00357 -2.00998 D18 1.01667 0.00002 0.00000 0.00300 0.00300 1.01967 D19 -2.07764 0.00001 0.00000 0.00461 0.00461 -2.07303 D20 2.04378 0.00012 0.00000 0.00612 0.00612 2.04990 D21 0.01582 0.00009 0.00000 0.00478 0.00478 0.02060 D22 3.04604 0.00012 0.00000 0.00421 0.00421 3.05025 D23 0.55196 0.00003 0.00000 -0.00201 -0.00201 0.54995 D24 -2.97765 0.00014 0.00000 0.00027 0.00027 -2.97738 D25 -1.20621 0.00031 0.00000 -0.00073 -0.00073 -1.20694 D26 2.71088 -0.00009 0.00000 -0.00223 -0.00223 2.70865 D27 -0.81873 0.00002 0.00000 0.00005 0.00005 -0.81868 D28 0.95271 0.00018 0.00000 -0.00095 -0.00095 0.95176 D29 -1.55599 -0.00011 0.00000 -0.00210 -0.00210 -1.55809 D30 1.19759 0.00000 0.00000 0.00018 0.00018 1.19777 D31 2.96903 0.00016 0.00000 -0.00082 -0.00082 2.96820 D32 2.18542 -0.00023 0.00000 -0.00124 -0.00124 2.18418 D33 -1.34419 -0.00012 0.00000 0.00104 0.00104 -1.34315 D34 0.42725 0.00005 0.00000 0.00004 0.00004 0.42729 D35 2.44211 0.00010 0.00000 -0.00021 -0.00021 2.44190 D36 0.94676 0.00015 0.00000 -0.00158 -0.00158 0.94518 D37 0.52426 -0.00004 0.00000 -0.00018 -0.00018 0.52408 D38 -0.97109 0.00000 0.00000 -0.00155 -0.00155 -0.97264 D39 -2.00649 0.00011 0.00000 0.00005 0.00005 -2.00644 D40 2.78135 0.00016 0.00000 -0.00132 -0.00132 2.78002 D41 -0.89364 0.00013 0.00000 -0.00100 -0.00100 -0.89463 D42 -2.38899 0.00018 0.00000 -0.00237 -0.00237 -2.39136 D43 -0.58762 -0.00004 0.00000 0.00109 0.00109 -0.58653 D44 2.72385 0.00006 0.00000 0.00053 0.00053 2.72438 D45 2.95646 -0.00018 0.00000 -0.00142 -0.00143 2.95503 D46 -0.01525 -0.00008 0.00000 -0.00199 -0.00199 -0.01724 D47 1.14850 -0.00017 0.00000 0.00005 0.00005 1.14855 D48 -1.82321 -0.00007 0.00000 -0.00051 -0.00051 -1.82372 D49 1.35798 0.00008 0.00000 -0.00061 -0.00061 1.35736 D50 -2.17140 0.00023 0.00000 0.00201 0.00201 -2.16939 D51 -0.37603 0.00000 0.00000 0.00035 0.00035 -0.37568 D52 1.10050 0.00005 0.00000 0.00069 0.00069 1.10119 D53 3.05057 -0.00004 0.00000 0.00049 0.00049 3.05106 D54 -1.12521 -0.00011 0.00000 -0.00086 -0.00086 -1.12607 D55 -1.01122 -0.00001 0.00000 -0.00014 -0.00014 -1.01135 D56 0.93885 -0.00010 0.00000 -0.00033 -0.00033 0.93852 D57 3.04626 -0.00017 0.00000 -0.00168 -0.00168 3.04458 D58 -3.13476 0.00011 0.00000 0.00066 0.00066 -3.13410 D59 -1.18469 0.00003 0.00000 0.00047 0.00047 -1.18422 D60 0.92272 -0.00005 0.00000 -0.00088 -0.00088 0.92183 D61 0.00373 0.00004 0.00000 -0.00092 -0.00092 0.00281 D62 -2.97119 0.00009 0.00000 0.00073 0.00073 -2.97046 D63 2.97610 -0.00006 0.00000 -0.00033 -0.00033 2.97577 D64 0.00119 -0.00001 0.00000 0.00132 0.00132 0.00251 D65 -0.68729 -0.00002 0.00000 0.00026 0.00026 -0.68703 D66 0.81376 -0.00014 0.00000 0.00001 0.00001 0.81377 D67 -0.00676 -0.00001 0.00000 -0.00050 -0.00050 -0.00727 D68 -2.68680 -0.00008 0.00000 -0.00084 -0.00085 -2.68764 D69 3.12354 0.00005 0.00000 -0.00015 -0.00015 3.12339 D70 0.44351 -0.00002 0.00000 -0.00049 -0.00049 0.44301 D71 0.00835 -0.00001 0.00000 0.00068 0.00068 0.00904 D72 -3.12430 -0.00005 0.00000 0.00041 0.00041 -3.12390 D73 1.87584 -0.00025 0.00000 -0.00112 -0.00112 1.87472 D74 0.00249 0.00002 0.00000 0.00012 0.00012 0.00262 D75 -2.63667 -0.00012 0.00000 -0.00201 -0.00202 -2.63868 D76 -1.76024 -0.00020 0.00000 -0.00093 -0.00093 -1.76117 D77 2.64959 0.00006 0.00000 0.00032 0.00032 2.64991 D78 0.01044 -0.00008 0.00000 -0.00182 -0.00183 0.00861 D79 -1.95461 0.00021 0.00000 0.00078 0.00078 -1.95382 D80 1.19754 0.00012 0.00000 0.00081 0.00081 1.19835 D81 0.00255 -0.00003 0.00000 0.00029 0.00029 0.00284 D82 -3.12848 -0.00012 0.00000 0.00032 0.00032 -3.12817 D83 2.67528 0.00018 0.00000 0.00326 0.00326 2.67854 D84 -0.45576 0.00009 0.00000 0.00329 0.00329 -0.45247 D85 0.53409 0.00005 0.00000 0.00021 0.00020 0.53429 D86 -0.36148 0.00005 0.00000 0.00026 0.00026 -0.36122 D87 -1.39914 0.00011 0.00000 0.00085 0.00085 -1.39830 D88 -2.29471 0.00011 0.00000 0.00090 0.00090 -2.29381 D89 2.30609 -0.00010 0.00000 -0.00203 -0.00203 2.30406 D90 1.41052 -0.00010 0.00000 -0.00198 -0.00198 1.40855 D91 -0.00680 0.00002 0.00000 -0.00060 -0.00060 -0.00740 D92 3.12644 0.00009 0.00000 -0.00062 -0.00063 3.12581 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.007467 0.001800 NO RMS Displacement 0.001552 0.001200 NO Predicted change in Energy=-3.521328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516640 -1.014977 2.101822 2 6 0 0.766062 -0.516452 2.674423 3 6 0 0.792887 0.991841 2.884312 4 6 0 -0.477296 1.669271 2.498202 5 6 0 -1.692405 1.001772 2.632645 6 6 0 -1.713250 -0.380121 2.426870 7 1 0 1.655057 1.440666 2.322656 8 1 0 1.625747 -0.828795 2.024194 9 1 0 0.914976 -1.029159 3.666044 10 1 0 -0.523785 -2.062416 1.758493 11 1 0 -0.454879 2.771255 2.478620 12 1 0 -2.633736 1.562611 2.736274 13 1 0 -2.671201 -0.918420 2.364417 14 1 0 0.976419 1.208166 3.973964 15 6 0 -1.533365 -0.409335 -0.471939 16 6 0 -0.235321 -0.073385 0.175793 17 6 0 -0.224720 1.320180 0.379275 18 6 0 -1.518358 1.845384 -0.139569 19 8 0 -2.282520 0.772257 -0.639014 20 1 0 0.641136 -0.708646 0.024874 21 1 0 0.660715 1.960461 0.406950 22 8 0 -2.023180 2.953237 -0.226266 23 8 0 -2.051680 -1.438032 -0.875578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490545 0.000000 3 C 2.520808 1.523063 0.000000 4 C 2.713642 2.520789 1.490421 0.000000 5 C 2.394050 2.889777 2.498022 1.392882 0.000000 6 C 1.393045 2.495368 2.893486 2.394302 1.397286 7 H 3.285609 2.178157 1.122603 2.151745 3.390314 8 H 2.151863 1.122236 2.179030 3.299667 3.838140 9 H 2.120499 1.126213 2.170358 3.253275 3.462807 10 H 1.102295 2.211931 3.511350 3.804578 3.393975 11 H 3.805436 3.512557 2.210842 1.102386 2.164778 12 H 3.395377 3.985593 3.476987 2.172162 1.100628 13 H 2.172651 3.474544 3.989899 3.395182 2.171894 14 H 3.267492 2.169646 1.125976 2.122210 2.994053 15 C 2.832804 3.898516 4.317309 3.775926 3.413936 16 C 2.162250 2.728045 3.086744 2.913586 3.052078 17 C 2.916393 3.102027 2.723700 2.162293 2.707981 18 C 3.769475 4.326130 3.900544 2.841243 2.902954 19 O 3.718161 4.683321 4.681898 3.729021 3.332367 20 H 2.397499 2.659447 3.330326 3.608702 3.895050 21 H 3.621049 3.359708 2.663272 2.398583 3.377866 22 O 4.841114 5.313437 4.631739 3.385418 3.477212 23 O 3.376424 4.625093 5.304019 4.849372 4.288281 6 7 8 9 10 6 C 0.000000 7 H 3.830356 0.000000 8 H 3.392987 2.289190 0.000000 9 H 2.977311 2.907309 1.800281 0.000000 10 H 2.166026 4.163799 2.492570 2.603153 0.000000 11 H 3.393722 2.499325 4.182806 4.210656 4.887505 12 H 2.171919 4.310417 4.936504 4.491670 4.306828 13 H 1.100606 4.927834 4.311328 3.816695 2.507443 14 H 3.485753 1.800395 2.893516 2.259250 4.225592 15 C 2.904531 4.625830 4.048038 4.847830 2.954108 16 C 2.710297 3.236496 2.729616 3.797175 2.558201 17 C 3.049491 2.706439 3.278427 4.197756 3.665193 18 C 3.402567 4.036944 4.660311 5.354139 4.456761 19 O 3.324408 4.972201 4.993055 5.657085 4.108109 20 H 3.379445 3.305659 2.231855 3.665493 2.489010 21 H 3.897963 2.220098 3.365519 4.429918 4.406047 22 O 4.271588 4.723802 5.716905 6.296215 5.598592 23 O 3.484232 5.679394 4.722639 5.440088 3.108480 11 12 13 14 15 11 H 0.000000 12 H 2.504919 0.000000 13 H 4.305673 2.509023 0.000000 14 H 2.593822 3.832848 4.518643 0.000000 15 C 4.470468 3.923266 3.098186 5.355499 0.000000 16 C 3.666497 3.871038 3.381963 4.187695 1.489072 17 C 2.562390 3.378990 3.864892 3.791711 2.329879 18 C 2.973741 3.097499 3.903537 4.852948 2.279134 19 O 4.129880 3.484334 3.468438 5.664827 1.409010 20 H 4.396798 4.820278 4.060671 4.402487 2.250525 21 H 2.488726 4.054311 4.818848 3.659127 3.346993 22 O 3.131948 3.329153 4.703328 5.448376 3.406929 23 O 5.614135 4.731609 3.339367 6.299984 1.220571 16 17 18 19 20 16 C 0.000000 17 C 1.408383 0.000000 18 C 2.329659 1.489475 0.000000 19 O 2.360095 2.360439 1.408897 0.000000 20 H 1.092936 2.234154 3.348660 3.343888 0.000000 21 H 2.234467 1.093033 2.249507 3.341931 2.696386 22 O 3.538154 2.503600 1.220533 2.234791 4.535531 23 O 2.503358 3.538386 3.406899 2.234866 2.931566 21 22 23 21 H 0.000000 22 O 2.930846 0.000000 23 O 4.533400 4.439106 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 -1.302233 1.354929 0.304575 2 6 0 -2.402210 0.767955 -0.512271 3 6 0 -2.398868 -0.754974 -0.532187 4 6 0 -1.310893 -1.358650 0.288325 5 6 0 -0.859428 -0.708692 1.434560 6 6 0 -0.853224 0.688557 1.442517 7 1 0 -2.332789 -1.123279 -1.590593 8 1 0 -2.358217 1.165576 -1.560782 9 1 0 -3.375945 1.128608 -0.076236 10 1 0 -1.145609 2.441403 0.204085 11 1 0 -1.165465 -2.446002 0.179825 12 1 0 -0.371281 -1.271368 2.244801 13 1 0 -0.358106 1.237586 2.257846 14 1 0 -3.379700 -1.130093 -0.125891 15 6 0 1.469023 1.140963 -0.242358 16 6 0 0.277265 0.703672 -1.020707 17 6 0 0.279945 -0.704707 -1.022059 18 6 0 1.471875 -1.138169 -0.241065 19 8 0 2.160128 0.002451 0.217503 20 1 0 -0.146231 1.347397 -1.795806 21 1 0 -0.134316 -1.348956 -1.801835 22 8 0 1.955835 -2.217412 0.060129 23 8 0 1.951556 2.221690 0.055943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575045 0.8555636 0.6496451 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 468.4317389050 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000197 0.000182 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514935610015E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076798 -0.000062805 -0.000113648 2 6 0.000003910 -0.000070546 0.000038565 3 6 0.000221009 -0.000286178 0.000018442 4 6 0.000137309 0.000371597 -0.000125897 5 6 -0.000130312 -0.000319250 -0.000080028 6 6 -0.000147278 0.000200494 -0.000126551 7 1 -0.000027448 0.000036820 0.000062975 8 1 0.000084182 0.000093010 -0.000099222 9 1 -0.000052355 0.000038489 -0.000003700 10 1 -0.000024172 -0.000067388 0.000098192 11 1 0.000050513 0.000035197 -0.000090912 12 1 0.000007544 -0.000005247 -0.000010142 13 1 0.000016663 -0.000002139 -0.000017487 14 1 -0.000148965 0.000053375 0.000043070 15 6 -0.000101472 -0.000038925 0.000089167 16 6 0.000076532 -0.000272442 0.000079089 17 6 -0.000062077 0.000313044 -0.000023687 18 6 -0.000001746 0.000010795 0.000156015 19 8 0.000012387 -0.000033488 0.000073074 20 1 0.000009897 -0.000038583 -0.000107105 21 1 -0.000006216 0.000024527 0.000106629 22 8 -0.000001032 -0.000005082 -0.000011797 23 8 0.000006330 0.000024724 0.000044959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371597 RMS 0.000113839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365693 RMS 0.000071018 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 24 25 28 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 --- -0.05535 0.00024 0.00534 0.01003 0.01384 Eigenvalues --- 0.01419 0.01617 0.01731 0.02205 0.02300 Eigenvalues --- 0.02583 0.02864 0.02906 0.03053 0.03452 Eigenvalues --- 0.03615 0.03867 0.04500 0.05214 0.05369 Eigenvalues --- 0.06099 0.06765 0.07273 0.08224 0.08994 Eigenvalues --- 0.09615 0.09958 0.10562 0.11235 0.11293 Eigenvalues --- 0.12356 0.13335 0.13707 0.15972 0.17196 Eigenvalues --- 0.18185 0.19233 0.24202 0.25383 0.27530 Eigenvalues --- 0.29406 0.30331 0.31043 0.32347 0.33998 Eigenvalues --- 0.35092 0.35603 0.35923 0.36505 0.36858 Eigenvalues --- 0.37752 0.39430 0.41717 0.41948 0.47585 Eigenvalues --- 0.49621 0.53437 0.70006 0.77260 0.82733 Eigenvalues --- 1.18271 1.20129 1.55290 Eigenvectors required to have negative eigenvalues: R13 D77 D75 D7 D68 1 -0.40077 -0.22389 0.21660 0.21642 0.19920 D1 D70 D83 D8 D23 1 -0.19365 0.19241 -0.17110 0.16186 0.16096 RFO step: Lambda0=5.408843215D-08 Lambda=-5.85921759D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00965771 RMS(Int)= 0.00007435 Iteration 2 RMS(Cart)= 0.00008720 RMS(Int)= 0.00002119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81672 0.00006 0.00000 -0.00058 -0.00057 2.81615 R2 2.63247 0.00011 0.00000 0.00146 0.00147 2.63394 R3 2.08304 0.00003 0.00000 0.00018 0.00018 2.08321 R4 2.87817 -0.00001 0.00000 -0.00072 -0.00074 2.87743 R5 2.12072 0.00010 0.00000 0.00154 0.00154 2.12226 R6 2.12823 -0.00003 0.00000 -0.00078 -0.00078 2.12745 R7 2.81649 0.00004 0.00000 0.00018 0.00013 2.81662 R8 2.12141 -0.00004 0.00000 0.00070 0.00070 2.12211 R9 2.12779 0.00003 0.00000 -0.00141 -0.00141 2.12638 R10 5.03285 0.00002 0.00000 0.00639 0.00636 5.03922 R11 2.63216 0.00023 0.00000 0.00147 0.00148 2.63364 R12 2.08321 0.00001 0.00000 -0.00012 -0.00010 2.08311 R13 4.08614 -0.00037 0.00000 0.00372 0.00372 4.08986 R14 2.64049 -0.00009 0.00000 -0.00047 -0.00045 2.64004 R15 2.07989 -0.00001 0.00000 0.00021 0.00021 2.08010 R16 2.07984 -0.00001 0.00000 -0.00013 -0.00013 2.07971 R17 4.70301 -0.00004 0.00000 -0.01191 -0.01189 4.69112 R18 2.81394 0.00000 0.00000 0.00059 0.00059 2.81453 R19 2.66264 0.00000 0.00000 -0.00038 -0.00038 2.66226 R20 2.30654 -0.00004 0.00000 0.00006 0.00006 2.30661 R21 2.66146 0.00029 0.00000 0.00126 0.00126 2.66272 R22 2.06535 0.00005 0.00000 0.00045 0.00045 2.06580 R23 2.81470 -0.00008 0.00000 -0.00068 -0.00068 2.81402 R24 2.06553 0.00012 0.00000 0.00025 0.00027 2.06580 R25 2.66243 0.00002 0.00000 0.00076 0.00076 2.66319 R26 2.30647 0.00000 0.00000 0.00006 0.00006 2.30653 A1 2.09111 -0.00001 0.00000 -0.00518 -0.00520 2.08590 A2 2.02979 0.00001 0.00000 0.00134 0.00133 2.03111 A3 2.09458 -0.00001 0.00000 -0.00008 -0.00009 2.09449 A4 1.98156 0.00004 0.00000 0.00240 0.00230 1.98386 A5 1.92150 0.00001 0.00000 0.00252 0.00254 1.92404 A6 1.87525 0.00001 0.00000 -0.00274 -0.00269 1.87256 A7 1.91982 -0.00007 0.00000 -0.00390 -0.00387 1.91595 A8 1.90410 -0.00004 0.00000 -0.00397 -0.00395 1.90015 A9 1.85685 0.00006 0.00000 0.00592 0.00590 1.86275 A10 1.98166 0.00000 0.00000 -0.00074 -0.00078 1.98089 A11 1.91826 -0.00002 0.00000 -0.00065 -0.00061 1.91765 A12 1.90339 0.00004 0.00000 0.00435 0.00437 1.90776 A13 1.80401 -0.00005 0.00000 0.01307 0.01303 1.81704 A14 1.92111 0.00000 0.00000 0.00020 0.00016 1.92126 A15 1.87789 0.00000 0.00000 -0.00078 -0.00075 1.87714 A16 1.10562 -0.00004 0.00000 -0.00233 -0.00232 1.10331 A17 1.85686 -0.00001 0.00000 -0.00245 -0.00246 1.85440 A18 0.96102 0.00006 0.00000 -0.00623 -0.00615 0.95487 A19 2.56514 0.00002 0.00000 -0.01781 -0.01778 2.54736 A20 2.09513 -0.00004 0.00000 0.00048 0.00044 2.09557 A21 2.02821 0.00003 0.00000 0.00222 0.00223 2.03044 A22 1.65182 0.00003 0.00000 -0.00135 -0.00137 1.65046 A23 2.09266 0.00003 0.00000 -0.00015 -0.00014 2.09252 A24 1.69020 -0.00015 0.00000 -0.00277 -0.00274 1.68746 A25 1.71288 0.00006 0.00000 -0.00241 -0.00242 1.71046 A26 2.06320 0.00003 0.00000 0.00179 0.00178 2.06497 A27 2.10715 -0.00001 0.00000 -0.00098 -0.00097 2.10618 A28 2.10024 -0.00002 0.00000 -0.00098 -0.00097 2.09928 A29 2.06265 0.00000 0.00000 -0.00049 -0.00050 2.06214 A30 2.10774 -0.00002 0.00000 -0.00048 -0.00048 2.10727 A31 2.10023 0.00002 0.00000 0.00121 0.00122 2.10145 A32 1.26425 -0.00003 0.00000 0.00463 0.00463 1.26888 A33 1.90272 0.00000 0.00000 0.00012 0.00012 1.90284 A34 2.35205 0.00000 0.00000 -0.00046 -0.00046 2.35159 A35 2.02837 0.00001 0.00000 0.00032 0.00032 2.02870 A36 1.86779 -0.00006 0.00000 -0.00064 -0.00064 1.86715 A37 2.10349 0.00003 0.00000 0.00000 0.00000 2.10348 A38 2.20067 0.00006 0.00000 0.00036 0.00036 2.20103 A39 1.87596 -0.00007 0.00000 -0.00131 -0.00131 1.87465 A40 1.75481 -0.00016 0.00000 -0.00361 -0.00362 1.75119 A41 1.54603 0.00009 0.00000 -0.00247 -0.00247 1.54357 A42 1.86715 0.00002 0.00000 0.00049 0.00048 1.86763 A43 2.20108 0.00001 0.00000 0.00485 0.00484 2.20592 A44 2.10114 0.00004 0.00000 -0.00176 -0.00177 2.09937 A45 1.90284 -0.00003 0.00000 -0.00032 -0.00032 1.90253 A46 2.35185 0.00002 0.00000 0.00110 0.00110 2.35294 A47 2.02845 0.00000 0.00000 -0.00080 -0.00081 2.02765 A48 1.88423 0.00008 0.00000 0.00033 0.00033 1.88456 A49 0.88462 0.00002 0.00000 0.00092 0.00091 0.88554 A50 1.42094 -0.00013 0.00000 -0.00286 -0.00288 1.41806 A51 1.41901 -0.00011 0.00000 0.00496 0.00495 1.42396 D1 -0.57664 0.00002 0.00000 -0.01855 -0.01853 -0.59517 D2 -2.73762 0.00008 0.00000 -0.01712 -0.01709 -2.75471 D3 1.53040 0.00000 0.00000 -0.02394 -0.02392 1.50648 D4 2.95166 0.00003 0.00000 -0.00792 -0.00792 2.94374 D5 0.79068 0.00009 0.00000 -0.00649 -0.00648 0.78420 D6 -1.22449 0.00001 0.00000 -0.01330 -0.01331 -1.23780 D7 0.59127 -0.00006 0.00000 0.00334 0.00330 0.59458 D8 -2.71940 -0.00002 0.00000 0.00506 0.00504 -2.71437 D9 -2.95144 -0.00006 0.00000 -0.00744 -0.00744 -2.95888 D10 0.02107 -0.00003 0.00000 -0.00571 -0.00570 0.01536 D11 0.01768 0.00000 0.00000 0.02344 0.02344 0.04112 D12 -2.14258 0.00002 0.00000 0.02422 0.02426 -2.11832 D13 2.11131 0.00002 0.00000 0.02503 0.02505 2.13636 D14 -1.14222 0.00007 0.00000 0.02119 0.02123 -1.12099 D15 2.17958 -0.00002 0.00000 0.02550 0.02547 2.20505 D16 0.01932 0.00001 0.00000 0.02628 0.02629 0.04561 D17 -2.00998 0.00001 0.00000 0.02709 0.02708 -1.98290 D18 1.01967 0.00005 0.00000 0.02325 0.02327 1.04294 D19 -2.07303 -0.00001 0.00000 0.02814 0.02812 -2.04491 D20 2.04990 0.00001 0.00000 0.02891 0.02894 2.07884 D21 0.02060 0.00001 0.00000 0.02972 0.02973 0.05033 D22 3.05025 0.00006 0.00000 0.02588 0.02592 3.07617 D23 0.54995 -0.00004 0.00000 -0.01673 -0.01671 0.53324 D24 -2.97738 0.00005 0.00000 -0.00976 -0.00973 -2.98711 D25 -1.20694 0.00013 0.00000 -0.01277 -0.01276 -1.21970 D26 2.70865 -0.00007 0.00000 -0.01797 -0.01795 2.69070 D27 -0.81868 0.00001 0.00000 -0.01100 -0.01097 -0.82964 D28 0.95176 0.00010 0.00000 -0.01401 -0.01400 0.93776 D29 -1.55809 -0.00008 0.00000 -0.02121 -0.02120 -1.57930 D30 1.19777 0.00000 0.00000 -0.01423 -0.01422 1.18354 D31 2.96820 0.00008 0.00000 -0.01724 -0.01726 2.95095 D32 2.18418 -0.00012 0.00000 -0.00178 -0.00178 2.18240 D33 -1.34315 -0.00004 0.00000 0.00520 0.00520 -1.33795 D34 0.42729 0.00005 0.00000 0.00218 0.00217 0.42946 D35 2.44190 0.00002 0.00000 -0.00718 -0.00722 2.43469 D36 0.94518 0.00005 0.00000 -0.01584 -0.01587 0.92931 D37 0.52408 -0.00001 0.00000 -0.00033 -0.00034 0.52375 D38 -0.97264 0.00003 0.00000 -0.00899 -0.00899 -0.98163 D39 -2.00644 0.00003 0.00000 -0.01695 -0.01700 -2.02344 D40 2.78002 0.00006 0.00000 -0.02561 -0.02566 2.75437 D41 -0.89463 0.00009 0.00000 -0.00823 -0.00821 -0.90285 D42 -2.39136 0.00012 0.00000 -0.01689 -0.01687 -2.40823 D43 -0.58653 0.00001 0.00000 0.00154 0.00158 -0.58496 D44 2.72438 0.00004 0.00000 0.00273 0.00273 2.72711 D45 2.95503 -0.00008 0.00000 -0.00622 -0.00618 2.94886 D46 -0.01724 -0.00004 0.00000 -0.00503 -0.00502 -0.02226 D47 1.14855 -0.00006 0.00000 -0.00161 -0.00159 1.14696 D48 -1.82372 -0.00002 0.00000 -0.00043 -0.00044 -1.82415 D49 1.35736 0.00004 0.00000 -0.00017 -0.00020 1.35717 D50 -2.16939 0.00011 0.00000 0.00693 0.00690 -2.16248 D51 -0.37568 -0.00003 0.00000 0.00211 0.00212 -0.37356 D52 1.10119 -0.00004 0.00000 -0.00618 -0.00618 1.09500 D53 3.05106 -0.00011 0.00000 -0.00756 -0.00757 3.04350 D54 -1.12607 -0.00006 0.00000 -0.01015 -0.01015 -1.13621 D55 -1.01135 0.00002 0.00000 -0.00594 -0.00592 -1.01728 D56 0.93852 -0.00005 0.00000 -0.00733 -0.00730 0.93122 D57 3.04458 0.00000 0.00000 -0.00992 -0.00989 3.03469 D58 -3.13410 0.00001 0.00000 -0.00457 -0.00457 -3.13867 D59 -1.18422 -0.00006 0.00000 -0.00595 -0.00596 -1.19018 D60 0.92183 -0.00001 0.00000 -0.00855 -0.00854 0.91330 D61 0.00281 0.00003 0.00000 0.00425 0.00423 0.00704 D62 -2.97046 0.00001 0.00000 0.00270 0.00268 -2.96778 D63 2.97577 0.00000 0.00000 0.00307 0.00308 2.97885 D64 0.00251 -0.00003 0.00000 0.00152 0.00152 0.00403 D65 -0.68703 0.00001 0.00000 0.00254 0.00254 -0.68449 D66 0.81377 -0.00007 0.00000 -0.00527 -0.00528 0.80849 D67 -0.00727 0.00001 0.00000 -0.00266 -0.00266 -0.00993 D68 -2.68764 -0.00004 0.00000 -0.00220 -0.00221 -2.68985 D69 3.12339 0.00004 0.00000 -0.00409 -0.00409 3.11930 D70 0.44301 -0.00001 0.00000 -0.00364 -0.00364 0.43937 D71 0.00904 -0.00001 0.00000 0.00243 0.00244 0.01148 D72 -3.12390 -0.00003 0.00000 0.00357 0.00358 -3.12032 D73 1.87472 -0.00021 0.00000 -0.00264 -0.00264 1.87208 D74 0.00262 -0.00001 0.00000 0.00178 0.00178 0.00440 D75 -2.63868 -0.00014 0.00000 -0.00469 -0.00471 -2.64339 D76 -1.76117 -0.00016 0.00000 -0.00328 -0.00327 -1.76445 D77 2.64991 0.00004 0.00000 0.00114 0.00115 2.65106 D78 0.00861 -0.00009 0.00000 -0.00533 -0.00534 0.00327 D79 -1.95382 0.00014 0.00000 0.00239 0.00239 -1.95144 D80 1.19835 0.00007 0.00000 0.00518 0.00519 1.20354 D81 0.00284 0.00000 0.00000 -0.00035 -0.00035 0.00249 D82 -3.12817 -0.00006 0.00000 0.00244 0.00245 -3.12572 D83 2.67854 0.00011 0.00000 0.00790 0.00788 2.68642 D84 -0.45247 0.00005 0.00000 0.01070 0.01068 -0.44179 D85 0.53429 0.00003 0.00000 0.00247 0.00244 0.53673 D86 -0.36122 0.00000 0.00000 0.00167 0.00168 -0.35954 D87 -1.39830 0.00005 0.00000 0.00482 0.00480 -1.39350 D88 -2.29381 0.00001 0.00000 0.00402 0.00404 -2.28977 D89 2.30406 -0.00009 0.00000 -0.00336 -0.00338 2.30067 D90 1.40855 -0.00013 0.00000 -0.00416 -0.00414 1.40440 D91 -0.00740 0.00001 0.00000 -0.00132 -0.00132 -0.00873 D92 3.12581 0.00006 0.00000 -0.00352 -0.00353 3.12229 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.054664 0.001800 NO RMS Displacement 0.009645 0.001200 NO Predicted change in Energy=-2.934591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516740 -1.015763 2.094400 2 6 0 0.760406 -0.520404 2.681202 3 6 0 0.797103 0.988847 2.879555 4 6 0 -0.473377 1.669234 2.499396 5 6 0 -1.689519 1.001376 2.630780 6 6 0 -1.713664 -0.379211 2.418310 7 1 0 1.656541 1.428488 2.305840 8 1 0 1.629744 -0.841526 2.046871 9 1 0 0.886050 -1.022226 3.681107 10 1 0 -0.524628 -2.063796 1.752600 11 1 0 -0.451070 2.771164 2.479697 12 1 0 -2.630168 1.563197 2.736470 13 1 0 -2.672213 -0.915723 2.351070 14 1 0 0.992879 1.216911 3.963899 15 6 0 -1.529857 -0.410631 -0.467999 16 6 0 -0.229498 -0.069294 0.172953 17 6 0 -0.224835 1.324863 0.377212 18 6 0 -1.524445 1.843985 -0.131706 19 8 0 -2.286672 0.766966 -0.626843 20 1 0 0.649243 -0.700410 0.016312 21 1 0 0.654823 1.973278 0.405366 22 8 0 -2.035530 2.949151 -0.216392 23 8 0 -2.043910 -1.441112 -0.872640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490242 0.000000 3 C 2.522125 1.522671 0.000000 4 C 2.715715 2.519879 1.490493 0.000000 5 C 2.394152 2.884526 2.499067 1.393663 0.000000 6 C 1.393823 2.492001 2.896253 2.396041 1.397050 7 H 3.277533 2.177645 1.122973 2.152203 3.388825 8 H 2.154069 1.123051 2.176446 3.306329 3.841191 9 H 2.117900 1.125798 2.166751 3.238586 3.439725 10 H 1.102390 2.212617 3.512211 3.807341 3.394621 11 H 3.807044 3.513218 2.212347 1.102332 2.165348 12 H 3.395565 3.980005 3.478008 2.172370 1.100742 13 H 2.173005 3.471042 3.992848 3.396893 2.172370 14 H 3.280063 2.172007 1.125230 2.121149 3.003152 15 C 2.821077 3.895488 4.310383 3.774576 3.409060 16 C 2.161080 2.733994 3.082088 2.914497 3.052689 17 C 2.917614 3.111926 2.723782 2.164262 2.707123 18 C 3.761539 4.327047 3.897248 2.838659 2.892848 19 O 3.703504 4.678159 4.674797 3.724983 3.320188 20 H 2.403625 2.673275 3.327703 3.611259 3.898888 21 H 3.627639 3.377726 2.666639 2.397966 3.375352 22 O 4.833945 5.315179 4.631576 3.384378 3.466979 23 O 3.364000 4.619706 5.296699 4.848861 4.285475 6 7 8 9 10 6 C 0.000000 7 H 3.826057 0.000000 8 H 3.395597 2.284895 0.000000 9 H 2.960850 2.913935 1.804567 0.000000 10 H 2.166749 4.154471 2.494366 2.606534 0.000000 11 H 3.394521 2.505001 4.191498 4.197747 4.889880 12 H 2.171210 4.310390 4.940151 4.465482 4.307711 13 H 1.100537 4.922955 4.313337 3.800206 2.507660 14 H 3.501689 1.798436 2.884052 2.259451 4.237418 15 C 2.892327 4.607568 4.061197 4.840013 2.945250 16 C 2.709322 3.217096 2.750399 3.802587 2.561333 17 C 3.047386 2.696280 3.304613 4.202215 3.669412 18 C 3.388361 4.029013 4.680500 5.344454 4.452078 19 O 3.303789 4.958546 5.007426 5.641436 4.096311 20 H 3.384685 3.284630 2.259306 3.686511 2.500298 21 H 3.898189 2.216312 3.401196 4.444883 4.416346 22 O 4.257141 4.722866 5.738103 6.284740 5.593693 23 O 3.473766 5.659566 4.730622 5.431090 3.096424 11 12 13 14 15 11 H 0.000000 12 H 2.504712 0.000000 13 H 4.306177 2.509052 0.000000 14 H 2.589121 3.840959 4.536766 0.000000 15 C 4.469510 3.921135 3.083382 5.353019 0.000000 16 C 3.665838 3.872965 3.380457 4.185666 1.489384 17 C 2.561916 3.377651 3.860829 3.789302 2.330108 18 C 2.971738 3.086730 3.885555 4.848106 2.279565 19 O 4.127571 3.473305 3.442100 5.659754 1.408806 20 H 4.396679 4.824698 4.065652 4.402005 2.251001 21 H 2.482433 4.048873 4.816768 3.653701 3.349420 22 O 3.132266 3.315699 4.683426 5.444883 3.406927 23 O 5.614141 4.732362 3.326125 6.299149 1.220605 16 17 18 19 20 16 C 0.000000 17 C 1.409048 0.000000 18 C 2.330309 1.489118 0.000000 19 O 2.360290 2.360201 1.409298 0.000000 20 H 1.093174 2.235172 3.349743 3.344613 0.000000 21 H 2.237887 1.093175 2.248193 3.342609 2.701852 22 O 3.538976 2.503856 1.220562 2.234609 4.536679 23 O 2.503445 3.538613 3.407446 2.234940 2.931203 21 22 23 21 H 0.000000 22 O 2.928636 0.000000 23 O 4.535914 4.439047 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 -1.294119 1.354996 0.307518 2 6 0 -2.405480 0.771666 -0.495865 3 6 0 -2.397690 -0.750476 -0.535234 4 6 0 -1.311976 -1.360555 0.283665 5 6 0 -0.854475 -0.713465 1.430079 6 6 0 -0.840777 0.683469 1.441658 7 1 0 -2.324017 -1.104477 -1.598401 8 1 0 -2.383808 1.178945 -1.542239 9 1 0 -3.371116 1.118993 -0.032905 10 1 0 -1.138749 2.442160 0.211608 11 1 0 -1.166646 -2.447474 0.171312 12 1 0 -0.366150 -1.280010 2.237666 13 1 0 -0.339003 1.228833 2.255282 14 1 0 -3.378082 -1.137830 -0.141622 15 6 0 1.464224 1.141716 -0.244324 16 6 0 0.275551 0.702554 -1.026919 17 6 0 0.280889 -0.706484 -1.027443 18 6 0 1.469021 -1.137840 -0.240203 19 8 0 2.153302 0.004525 0.221189 20 1 0 -0.145918 1.345496 -1.804107 21 1 0 -0.131650 -1.356318 -1.803690 22 8 0 1.955144 -2.215638 0.062796 23 8 0 1.945820 2.223387 0.052203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574966 0.8579843 0.6509095 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 468.5949682557 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000734 -0.000758 -0.000078 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) = -0.514644426298E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350039 0.000380085 0.000183976 2 6 0.000882211 0.000091272 -0.000270111 3 6 -0.000103714 0.000586311 -0.000654914 4 6 -0.000604352 -0.000471577 -0.000478482 5 6 0.000246957 0.000259889 -0.000161322 6 6 0.000323415 -0.000026190 -0.000138458 7 1 -0.000164980 0.000052305 0.000042739 8 1 -0.000540616 -0.000164518 0.000296982 9 1 0.000380883 -0.000490419 0.000037127 10 1 0.000072561 0.000178813 -0.000168678 11 1 0.000113065 -0.000016919 0.000136804 12 1 0.000056438 0.000022603 -0.000003519 13 1 -0.000048524 0.000078867 -0.000027882 14 1 -0.000102754 -0.000275142 0.000537909 15 6 0.000184362 0.000126237 -0.000106728 16 6 0.000007128 0.000275054 0.000251724 17 6 -0.000137887 -0.000060781 0.000411829 18 6 -0.000137187 -0.000314372 -0.000373729 19 8 0.000012507 0.000082483 0.000085391 20 1 -0.000135737 0.000100415 0.000259212 21 1 0.000053703 -0.000396035 -0.000102877 22 8 0.000044363 -0.000018664 0.000134538 23 8 -0.000051804 0.000000282 0.000108466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882211 RMS 0.000277593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000675411 RMS 0.000174349 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 24 25 27 28 29 30 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 --- -0.05382 0.00167 0.00526 0.00941 0.01384 Eigenvalues --- 0.01407 0.01609 0.01656 0.02191 0.02285 Eigenvalues --- 0.02589 0.02867 0.02932 0.03067 0.03449 Eigenvalues --- 0.03588 0.03825 0.04525 0.05197 0.05359 Eigenvalues --- 0.06097 0.06739 0.07306 0.08230 0.09002 Eigenvalues --- 0.09583 0.09964 0.10528 0.11235 0.11294 Eigenvalues --- 0.12340 0.13346 0.13707 0.15964 0.17197 Eigenvalues --- 0.18156 0.19242 0.23891 0.25384 0.27540 Eigenvalues --- 0.29370 0.30337 0.31018 0.32273 0.33992 Eigenvalues --- 0.35081 0.35500 0.35922 0.36508 0.36851 Eigenvalues --- 0.37761 0.39256 0.41716 0.41938 0.47548 Eigenvalues --- 0.49612 0.53222 0.69943 0.76946 0.82702 Eigenvalues --- 1.18264 1.20129 1.54588 Eigenvectors required to have negative eigenvalues: R13 D7 D77 D75 D1 1 -0.39374 0.22688 -0.22566 0.21055 -0.20743 D68 D70 D83 D2 D8 1 0.19880 0.19011 -0.16725 -0.16624 0.16594 RFO step: Lambda0=1.061679633D-06 Lambda=-6.14379604D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01041811 RMS(Int)= 0.00008293 Iteration 2 RMS(Cart)= 0.00009952 RMS(Int)= 0.00002516 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81615 0.00007 0.00000 0.00044 0.00045 2.81660 R2 2.63394 -0.00025 0.00000 -0.00130 -0.00129 2.63266 R3 2.08321 -0.00012 0.00000 -0.00015 -0.00015 2.08306 R4 2.87743 0.00022 0.00000 0.00054 0.00051 2.87795 R5 2.12226 -0.00054 0.00000 -0.00130 -0.00130 2.12096 R6 2.12745 0.00029 0.00000 0.00058 0.00058 2.12803 R7 2.81662 0.00018 0.00000 0.00008 0.00003 2.81666 R8 2.12211 -0.00013 0.00000 -0.00075 -0.00075 2.12136 R9 2.12638 0.00044 0.00000 0.00123 0.00123 2.12761 R10 5.03922 -0.00032 0.00000 -0.00950 -0.00953 5.02968 R11 2.63364 -0.00068 0.00000 -0.00121 -0.00120 2.63244 R12 2.08311 -0.00003 0.00000 0.00017 0.00019 2.08330 R13 4.08986 -0.00052 0.00000 -0.00335 -0.00335 4.08652 R14 2.64004 -0.00027 0.00000 0.00031 0.00034 2.64038 R15 2.08010 -0.00004 0.00000 -0.00018 -0.00018 2.07992 R16 2.07971 0.00001 0.00000 0.00012 0.00012 2.07983 R17 4.69112 0.00010 0.00000 0.00956 0.00958 4.70070 R18 2.81453 -0.00008 0.00000 -0.00044 -0.00044 2.81408 R19 2.66226 -0.00004 0.00000 0.00033 0.00032 2.66258 R20 2.30661 -0.00001 0.00000 -0.00006 -0.00006 2.30655 R21 2.66272 -0.00049 0.00000 -0.00103 -0.00103 2.66169 R22 2.06580 -0.00020 0.00000 -0.00036 -0.00036 2.06544 R23 2.81402 0.00002 0.00000 0.00044 0.00044 2.81447 R24 2.06580 -0.00003 0.00000 -0.00024 -0.00021 2.06560 R25 2.66319 -0.00019 0.00000 -0.00059 -0.00059 2.66260 R26 2.30653 -0.00004 0.00000 -0.00006 -0.00006 2.30647 A1 2.08590 0.00037 0.00000 0.00462 0.00459 2.09049 A2 2.03111 -0.00024 0.00000 -0.00124 -0.00125 2.02987 A3 2.09449 -0.00009 0.00000 0.00012 0.00012 2.09461 A4 1.98386 -0.00057 0.00000 -0.00162 -0.00174 1.98213 A5 1.92404 -0.00003 0.00000 -0.00201 -0.00199 1.92205 A6 1.87256 0.00014 0.00000 0.00262 0.00267 1.87524 A7 1.91595 0.00036 0.00000 0.00328 0.00332 1.91927 A8 1.90015 0.00043 0.00000 0.00281 0.00283 1.90298 A9 1.86275 -0.00031 0.00000 -0.00532 -0.00533 1.85741 A10 1.98089 0.00006 0.00000 0.00065 0.00061 1.98150 A11 1.91765 -0.00015 0.00000 0.00090 0.00096 1.91861 A12 1.90776 -0.00005 0.00000 -0.00385 -0.00384 1.90392 A13 1.81704 -0.00023 0.00000 -0.01456 -0.01461 1.80243 A14 1.92126 -0.00003 0.00000 0.00022 0.00016 1.92142 A15 1.87714 0.00009 0.00000 -0.00017 -0.00013 1.87700 A16 1.10331 0.00002 0.00000 0.00268 0.00271 1.10601 A17 1.85440 0.00011 0.00000 0.00229 0.00227 1.85667 A18 0.95487 0.00001 0.00000 0.00715 0.00725 0.96212 A19 2.54736 0.00027 0.00000 0.01897 0.01901 2.56636 A20 2.09557 0.00023 0.00000 -0.00123 -0.00128 2.09429 A21 2.03044 -0.00007 0.00000 -0.00158 -0.00157 2.02887 A22 1.65046 -0.00009 0.00000 0.00150 0.00148 1.65193 A23 2.09252 -0.00012 0.00000 0.00065 0.00067 2.09319 A24 1.68746 -0.00018 0.00000 0.00301 0.00305 1.69052 A25 1.71046 0.00018 0.00000 0.00107 0.00105 1.71151 A26 2.06497 -0.00015 0.00000 -0.00144 -0.00146 2.06351 A27 2.10618 0.00002 0.00000 0.00080 0.00081 2.10699 A28 2.09928 0.00011 0.00000 0.00079 0.00081 2.10008 A29 2.06214 0.00003 0.00000 0.00051 0.00049 2.06263 A30 2.10727 0.00008 0.00000 0.00031 0.00032 2.10759 A31 2.10145 -0.00013 0.00000 -0.00106 -0.00104 2.10041 A32 1.26888 -0.00014 0.00000 -0.00437 -0.00437 1.26451 A33 1.90284 0.00005 0.00000 -0.00008 -0.00008 1.90276 A34 2.35159 -0.00001 0.00000 0.00038 0.00038 2.35197 A35 2.02870 -0.00004 0.00000 -0.00029 -0.00029 2.02841 A36 1.86715 0.00002 0.00000 0.00043 0.00043 1.86758 A37 2.10348 0.00005 0.00000 -0.00022 -0.00022 2.10326 A38 2.20103 -0.00004 0.00000 -0.00051 -0.00051 2.20052 A39 1.87465 -0.00031 0.00000 0.00174 0.00173 1.87638 A40 1.75119 0.00006 0.00000 0.00234 0.00234 1.75353 A41 1.54357 0.00015 0.00000 0.00145 0.00145 1.54502 A42 1.86763 0.00003 0.00000 -0.00027 -0.00028 1.86736 A43 2.20592 0.00005 0.00000 -0.00511 -0.00512 2.20079 A44 2.09937 -0.00004 0.00000 0.00282 0.00282 2.10219 A45 1.90253 0.00004 0.00000 0.00020 0.00020 1.90273 A46 2.35294 -0.00012 0.00000 -0.00080 -0.00080 2.35215 A47 2.02765 0.00008 0.00000 0.00061 0.00061 2.02826 A48 1.88456 -0.00013 0.00000 -0.00026 -0.00026 1.88430 A49 0.88554 0.00004 0.00000 -0.00012 -0.00013 0.88541 A50 1.41806 -0.00011 0.00000 0.00469 0.00466 1.42273 A51 1.42396 -0.00013 0.00000 -0.00488 -0.00490 1.41906 D1 -0.59517 -0.00004 0.00000 0.01897 0.01900 -0.57618 D2 -2.75471 -0.00007 0.00000 0.01740 0.01744 -2.73727 D3 1.50648 0.00024 0.00000 0.02330 0.02332 1.52980 D4 2.94374 -0.00013 0.00000 0.00975 0.00975 2.95349 D5 0.78420 -0.00016 0.00000 0.00818 0.00819 0.79239 D6 -1.23780 0.00015 0.00000 0.01408 0.01408 -1.22372 D7 0.59458 0.00017 0.00000 -0.00281 -0.00284 0.59173 D8 -2.71437 0.00002 0.00000 -0.00450 -0.00453 -2.71889 D9 -2.95888 0.00024 0.00000 0.00648 0.00649 -2.95240 D10 0.01536 0.00009 0.00000 0.00479 0.00480 0.02016 D11 0.04112 -0.00001 0.00000 -0.02491 -0.02492 0.01620 D12 -2.11832 0.00011 0.00000 -0.02636 -0.02632 -2.14463 D13 2.13636 0.00010 0.00000 -0.02742 -0.02739 2.10897 D14 -1.12099 0.00005 0.00000 -0.02259 -0.02254 -1.14353 D15 2.20505 -0.00018 0.00000 -0.02621 -0.02624 2.17881 D16 0.04561 -0.00006 0.00000 -0.02765 -0.02764 0.01798 D17 -1.98290 -0.00007 0.00000 -0.02871 -0.02871 -2.01161 D18 1.04294 -0.00013 0.00000 -0.02388 -0.02386 1.01908 D19 -2.04491 -0.00012 0.00000 -0.02915 -0.02917 -2.07408 D20 2.07884 0.00001 0.00000 -0.03060 -0.03056 2.04828 D21 0.05033 0.00000 0.00000 -0.03165 -0.03164 0.01869 D22 3.07617 -0.00006 0.00000 -0.02682 -0.02679 3.04938 D23 0.53324 0.00009 0.00000 0.01839 0.01841 0.55164 D24 -2.98711 0.00016 0.00000 0.01248 0.01251 -2.97460 D25 -1.21970 0.00031 0.00000 0.01418 0.01418 -1.20552 D26 2.69070 -0.00010 0.00000 0.02021 0.02024 2.71094 D27 -0.82964 -0.00003 0.00000 0.01430 0.01434 -0.81530 D28 0.93776 0.00012 0.00000 0.01601 0.01602 0.95377 D29 -1.57930 0.00005 0.00000 0.02295 0.02295 -1.55635 D30 1.18354 0.00013 0.00000 0.01704 0.01705 1.20059 D31 2.95095 0.00028 0.00000 0.01874 0.01872 2.96967 D32 2.18240 -0.00021 0.00000 0.00184 0.00183 2.18423 D33 -1.33795 -0.00013 0.00000 -0.00407 -0.00407 -1.34201 D34 0.42946 0.00002 0.00000 -0.00237 -0.00239 0.42706 D35 2.43469 0.00016 0.00000 0.00740 0.00736 2.44205 D36 0.92931 0.00024 0.00000 0.01752 0.01747 0.94678 D37 0.52375 0.00000 0.00000 -0.00007 -0.00007 0.52368 D38 -0.98163 0.00007 0.00000 0.01004 0.01004 -0.97159 D39 -2.02344 0.00013 0.00000 0.01875 0.01869 -2.00475 D40 2.75437 0.00020 0.00000 0.02886 0.02880 2.78316 D41 -0.90285 -0.00001 0.00000 0.00981 0.00984 -0.89301 D42 -2.40823 0.00007 0.00000 0.01992 0.01995 -2.38828 D43 -0.58496 -0.00007 0.00000 -0.00245 -0.00241 -0.58736 D44 2.72711 0.00007 0.00000 -0.00353 -0.00351 2.72360 D45 2.94886 -0.00017 0.00000 0.00417 0.00421 2.95306 D46 -0.02226 -0.00003 0.00000 0.00309 0.00310 -0.01916 D47 1.14696 -0.00024 0.00000 0.00088 0.00090 1.14786 D48 -1.82415 -0.00010 0.00000 -0.00020 -0.00020 -1.82436 D49 1.35717 -0.00001 0.00000 -0.00111 -0.00113 1.35603 D50 -2.16248 0.00014 0.00000 -0.00744 -0.00747 -2.16995 D51 -0.37356 0.00001 0.00000 -0.00303 -0.00301 -0.37658 D52 1.09500 0.00006 0.00000 0.00755 0.00755 1.10255 D53 3.04350 0.00002 0.00000 0.00877 0.00877 3.05226 D54 -1.13621 0.00001 0.00000 0.01211 0.01211 -1.12410 D55 -1.01728 -0.00012 0.00000 0.00804 0.00807 -1.00921 D56 0.93122 -0.00017 0.00000 0.00926 0.00929 0.94051 D57 3.03469 -0.00017 0.00000 0.01260 0.01264 3.04733 D58 -3.13867 0.00001 0.00000 0.00642 0.00641 -3.13226 D59 -1.19018 -0.00004 0.00000 0.00763 0.00763 -1.18255 D60 0.91330 -0.00004 0.00000 0.01097 0.01098 0.92427 D61 0.00704 0.00005 0.00000 -0.00456 -0.00457 0.00247 D62 -2.96778 0.00017 0.00000 -0.00301 -0.00303 -2.97081 D63 2.97885 -0.00010 0.00000 -0.00348 -0.00347 2.97538 D64 0.00403 0.00003 0.00000 -0.00193 -0.00193 0.00210 D65 -0.68449 -0.00010 0.00000 -0.00208 -0.00207 -0.68656 D66 0.80849 -0.00015 0.00000 0.00795 0.00794 0.81643 D67 -0.00993 -0.00005 0.00000 0.00270 0.00270 -0.00722 D68 -2.68985 -0.00010 0.00000 0.00340 0.00340 -2.68645 D69 3.11930 0.00008 0.00000 0.00365 0.00365 3.12295 D70 0.43937 0.00003 0.00000 0.00435 0.00434 0.44372 D71 0.01148 0.00001 0.00000 -0.00210 -0.00209 0.00938 D72 -3.12032 -0.00010 0.00000 -0.00285 -0.00285 -3.12317 D73 1.87208 0.00001 0.00000 0.00108 0.00108 1.87315 D74 0.00440 0.00007 0.00000 -0.00217 -0.00217 0.00223 D75 -2.64339 -0.00002 0.00000 0.00202 0.00201 -2.64138 D76 -1.76445 0.00010 0.00000 0.00045 0.00045 -1.76400 D77 2.65106 0.00015 0.00000 -0.00280 -0.00280 2.64826 D78 0.00327 0.00007 0.00000 0.00139 0.00138 0.00465 D79 -1.95144 0.00024 0.00000 -0.00179 -0.00179 -1.95322 D80 1.20354 0.00014 0.00000 -0.00368 -0.00367 1.19987 D81 0.00249 -0.00006 0.00000 0.00097 0.00097 0.00346 D82 -3.12572 -0.00017 0.00000 -0.00092 -0.00092 -3.12663 D83 2.68642 0.00004 0.00000 -0.00554 -0.00556 2.68086 D84 -0.44179 -0.00006 0.00000 -0.00743 -0.00744 -0.44923 D85 0.53673 0.00009 0.00000 -0.00271 -0.00275 0.53398 D86 -0.35954 0.00003 0.00000 -0.00266 -0.00265 -0.36219 D87 -1.39350 0.00035 0.00000 -0.00476 -0.00479 -1.39829 D88 -2.28977 0.00029 0.00000 -0.00472 -0.00469 -2.29446 D89 2.30067 0.00024 0.00000 0.00111 0.00108 2.30176 D90 1.40440 0.00018 0.00000 0.00115 0.00118 1.40559 D91 -0.00873 0.00003 0.00000 0.00074 0.00073 -0.00799 D92 3.12229 0.00011 0.00000 0.00222 0.00221 3.12450 Item Value Threshold Converged? Maximum Force 0.000675 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.055517 0.001800 NO RMS Displacement 0.010436 0.001200 NO Predicted change in Energy=-3.072670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515826 -1.015311 2.101319 2 6 0 0.766382 -0.515738 2.673945 3 6 0 0.792420 0.992293 2.884943 4 6 0 -0.477697 1.669380 2.497678 5 6 0 -1.692393 1.000902 2.632492 6 6 0 -1.712657 -0.380982 2.426993 7 1 0 1.655350 1.442107 2.325301 8 1 0 1.626792 -0.826657 2.023772 9 1 0 0.915428 -1.027933 3.665688 10 1 0 -0.522511 -2.063111 1.759037 11 1 0 -0.455739 2.771381 2.476015 12 1 0 -2.634061 1.561196 2.736198 13 1 0 -2.670269 -0.919947 2.365206 14 1 0 0.973601 1.208461 3.974921 15 6 0 -1.535075 -0.408790 -0.471523 16 6 0 -0.236047 -0.074399 0.175220 17 6 0 -0.223982 1.319255 0.378854 18 6 0 -1.517130 1.846030 -0.139264 19 8 0 -2.283049 0.773623 -0.637818 20 1 0 0.639756 -0.710198 0.022431 21 1 0 0.662455 1.958130 0.408181 22 8 0 -2.020443 2.954496 -0.226883 23 8 0 -2.054644 -1.436823 -0.875243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490481 0.000000 3 C 2.521121 1.522943 0.000000 4 C 2.714060 2.520624 1.490510 0.000000 5 C 2.394070 2.889202 2.497619 1.393027 0.000000 6 C 1.393141 2.494951 2.893271 2.394600 1.397227 7 H 3.286804 2.178296 1.122577 2.152035 3.390636 8 H 2.152305 1.122364 2.178617 3.299040 3.837643 9 H 2.120353 1.126105 2.169333 3.252774 3.461848 10 H 1.102309 2.211937 3.511724 3.805140 3.394071 11 H 3.805660 3.512536 2.211397 1.102433 2.165271 12 H 3.395346 3.985040 3.476571 2.172211 1.100647 13 H 2.172638 3.474086 3.989612 3.395517 2.171945 14 H 3.267100 2.169871 1.125881 2.121546 2.992110 15 C 2.833064 3.898989 4.318117 3.775314 3.412754 16 C 2.161817 2.728237 3.088394 2.914271 3.052114 17 C 2.915863 3.100881 2.724052 2.162492 2.708590 18 C 3.769628 4.325104 3.899835 2.839910 2.903031 19 O 3.718364 4.682868 4.681471 3.727333 3.330984 20 H 2.397966 2.661649 3.334030 3.610809 3.896049 21 H 3.618898 3.356265 2.661594 2.397775 3.377744 22 O 4.841876 5.312600 4.630972 3.384497 3.478530 23 O 3.377212 4.626373 5.305222 4.848903 4.286949 6 7 8 9 10 6 C 0.000000 7 H 3.831119 0.000000 8 H 3.393102 2.288892 0.000000 9 H 2.976532 2.906066 1.800677 0.000000 10 H 2.166142 4.165368 2.493674 2.602802 0.000000 11 H 3.394060 2.499276 4.181787 4.210726 4.887825 12 H 2.171784 4.310692 4.936017 4.490702 4.306865 13 H 1.100600 4.928679 4.311614 3.815774 2.507415 14 H 3.484020 1.800172 2.894019 2.258421 4.225124 15 C 2.904084 4.628915 4.049508 4.848177 2.955920 16 C 2.710139 3.240374 2.730057 3.797169 2.558421 17 C 3.049890 2.708438 3.276593 4.196525 3.665300 18 C 3.403452 4.037556 4.658995 5.353005 4.458049 19 O 3.324383 4.973724 4.993177 5.656502 4.109923 20 H 3.379963 3.311655 2.234541 3.667461 2.489386 21 H 3.897205 2.219791 3.360822 4.426276 4.404469 22 O 4.273547 4.723602 5.715321 6.295330 5.600362 23 O 3.483751 5.682938 4.725418 5.441376 3.111126 11 12 13 14 15 11 H 0.000000 12 H 2.505460 0.000000 13 H 4.306081 2.508987 0.000000 14 H 2.594697 3.830676 4.516535 0.000000 15 C 4.468382 3.921491 3.097900 5.355355 0.000000 16 C 3.666113 3.870949 3.381779 4.188879 1.489150 17 C 2.561340 3.379953 3.865739 3.791857 2.329860 18 C 2.970271 3.097893 3.905474 4.851469 2.279240 19 O 4.126264 3.482450 3.469333 5.663233 1.408978 20 H 4.397906 4.820958 4.060647 4.406232 2.250494 21 H 2.487503 4.055149 4.818748 3.657930 3.347436 22 O 3.128496 3.331315 4.706645 5.446842 3.406923 23 O 5.612167 4.729307 3.338662 6.300150 1.220571 16 17 18 19 20 16 C 0.000000 17 C 1.408504 0.000000 18 C 2.329832 1.489352 0.000000 19 O 2.360166 2.360316 1.408987 0.000000 20 H 1.092985 2.234225 3.348523 3.343716 0.000000 21 H 2.234447 1.093066 2.250078 3.342628 2.696163 22 O 3.538355 2.503637 1.220532 2.234734 4.535283 23 O 2.503391 3.538369 3.407009 2.234863 2.931483 21 22 23 21 H 0.000000 22 O 2.931551 0.000000 23 O 4.533819 4.439057 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 -1.302433 1.355746 0.302219 2 6 0 -2.402039 0.766728 -0.513536 3 6 0 -2.399099 -0.756117 -0.530491 4 6 0 -1.310121 -1.358276 0.289966 5 6 0 -0.859286 -0.706093 1.435361 6 6 0 -0.853750 0.691110 1.441423 7 1 0 -2.335026 -1.126869 -1.588139 8 1 0 -2.358413 1.161767 -1.563175 9 1 0 -3.375881 1.127251 -0.077912 10 1 0 -1.147083 2.442321 0.200704 11 1 0 -1.162615 -2.445443 0.181945 12 1 0 -0.370981 -1.267294 2.246555 13 1 0 -0.359445 1.241648 2.256218 14 1 0 -3.378902 -1.130747 -0.121535 15 6 0 1.469496 1.140445 -0.242124 16 6 0 0.277822 0.703859 -1.021144 17 6 0 0.279732 -0.704643 -1.022096 18 6 0 1.471093 -1.138794 -0.240852 19 8 0 2.159561 0.001571 0.218305 20 1 0 -0.143949 1.347496 -1.797325 21 1 0 -0.136623 -1.348655 -1.800999 22 8 0 1.955217 -2.218141 0.059697 23 8 0 1.952775 2.220913 0.055912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574928 0.8555946 0.6496483 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 468.4321300638 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001098 0.000767 0.000150 Ang= 0.15 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) = -0.514957760403E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073224 -0.000002156 -0.000128652 2 6 0.000210493 -0.000058873 0.000037251 3 6 0.000070673 -0.000044503 -0.000057337 4 6 0.000091520 0.000202247 -0.000242796 5 6 -0.000127310 -0.000198831 -0.000107487 6 6 -0.000128110 0.000211990 -0.000142386 7 1 -0.000036445 0.000022471 0.000029766 8 1 -0.000022209 0.000048233 -0.000065510 9 1 -0.000013235 -0.000093973 0.000023734 10 1 -0.000014467 -0.000032623 0.000064367 11 1 0.000035978 -0.000029224 -0.000003906 12 1 0.000012325 -0.000003898 -0.000013055 13 1 0.000005153 0.000013320 -0.000015476 14 1 -0.000090987 0.000008487 0.000126372 15 6 -0.000063777 -0.000021387 0.000057253 16 6 0.000036866 -0.000222676 0.000125223 17 6 -0.000015116 0.000242394 0.000136150 18 6 0.000021895 -0.000050910 0.000037744 19 8 0.000026151 -0.000021214 0.000090640 20 1 -0.000011594 -0.000031245 -0.000049452 21 1 -0.000057976 0.000034717 -0.000005992 22 8 0.000001273 0.000004467 0.000040759 23 8 -0.000004325 0.000023188 0.000062790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242796 RMS 0.000090946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454757 RMS 0.000078843 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 24 25 28 29 30 31 32 33 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 --- -0.05151 0.00139 0.00514 0.00810 0.01343 Eigenvalues --- 0.01401 0.01568 0.01636 0.02186 0.02281 Eigenvalues --- 0.02585 0.02867 0.02920 0.03084 0.03353 Eigenvalues --- 0.03591 0.03818 0.04549 0.05172 0.05362 Eigenvalues --- 0.06095 0.06736 0.07392 0.08254 0.09034 Eigenvalues --- 0.09563 0.09971 0.10559 0.11239 0.11292 Eigenvalues --- 0.12333 0.13338 0.13708 0.16028 0.17199 Eigenvalues --- 0.18191 0.19247 0.23862 0.25415 0.27696 Eigenvalues --- 0.29360 0.30336 0.30986 0.32288 0.33981 Eigenvalues --- 0.35056 0.35501 0.35917 0.36508 0.36851 Eigenvalues --- 0.37738 0.39192 0.41715 0.41935 0.47508 Eigenvalues --- 0.49614 0.53162 0.69931 0.76802 0.82697 Eigenvalues --- 1.18258 1.20128 1.54286 Eigenvectors required to have negative eigenvalues: R13 D77 D7 D68 D70 1 -0.37741 -0.25087 0.23387 0.22132 0.20983 D1 D75 D3 D76 D8 1 -0.20669 0.18326 -0.17220 -0.17075 0.16961 RFO step: Lambda0=4.028281980D-07 Lambda=-3.64189742D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00299172 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81660 0.00008 0.00000 0.00030 0.00030 2.81690 R2 2.63266 0.00012 0.00000 0.00017 0.00017 2.63282 R3 2.08306 0.00001 0.00000 0.00007 0.00007 2.08314 R4 2.87795 0.00009 0.00000 0.00044 0.00044 2.87838 R5 2.12096 0.00001 0.00000 -0.00010 -0.00010 2.12086 R6 2.12803 0.00006 0.00000 0.00025 0.00025 2.12828 R7 2.81666 0.00004 0.00000 -0.00041 -0.00041 2.81625 R8 2.12136 -0.00003 0.00000 -0.00016 -0.00016 2.12120 R9 2.12761 0.00011 0.00000 0.00049 0.00049 2.12810 R10 5.02968 -0.00004 0.00000 -0.00533 -0.00533 5.02435 R11 2.63244 0.00011 0.00000 -0.00015 -0.00015 2.63229 R12 2.08330 -0.00004 0.00000 -0.00021 -0.00021 2.08309 R13 4.08652 -0.00045 0.00000 0.00282 0.00281 4.08933 R14 2.64038 -0.00014 0.00000 -0.00002 -0.00002 2.64036 R15 2.07992 -0.00001 0.00000 -0.00002 -0.00002 2.07990 R16 2.07983 -0.00001 0.00000 0.00000 0.00000 2.07983 R17 4.70070 0.00000 0.00000 0.00233 0.00233 4.70303 R18 2.81408 -0.00002 0.00000 0.00031 0.00031 2.81440 R19 2.66258 -0.00001 0.00000 -0.00005 -0.00005 2.66254 R20 2.30655 -0.00004 0.00000 -0.00002 -0.00002 2.30652 R21 2.66169 0.00021 0.00000 -0.00002 -0.00002 2.66167 R22 2.06544 0.00002 0.00000 0.00013 0.00013 2.06557 R23 2.81447 -0.00010 0.00000 -0.00045 -0.00045 2.81401 R24 2.06560 0.00009 0.00000 -0.00039 -0.00039 2.06521 R25 2.66260 -0.00001 0.00000 0.00010 0.00010 2.66270 R26 2.30647 0.00000 0.00000 0.00003 0.00003 2.30650 A1 2.09049 0.00007 0.00000 0.00037 0.00037 2.09086 A2 2.02987 -0.00003 0.00000 -0.00034 -0.00034 2.02953 A3 2.09461 -0.00003 0.00000 -0.00027 -0.00027 2.09434 A4 1.98213 -0.00008 0.00000 0.00011 0.00011 1.98224 A5 1.92205 -0.00001 0.00000 0.00017 0.00017 1.92222 A6 1.87524 0.00002 0.00000 -0.00077 -0.00077 1.87447 A7 1.91927 0.00001 0.00000 0.00025 0.00025 1.91952 A8 1.90298 0.00007 0.00000 0.00035 0.00035 1.90333 A9 1.85741 0.00000 0.00000 -0.00015 -0.00015 1.85726 A10 1.98150 0.00000 0.00000 -0.00016 -0.00016 1.98134 A11 1.91861 -0.00006 0.00000 0.00058 0.00059 1.91920 A12 1.90392 0.00004 0.00000 -0.00054 -0.00054 1.90338 A13 1.80243 -0.00010 0.00000 -0.00406 -0.00406 1.79837 A14 1.92142 0.00000 0.00000 0.00024 0.00023 1.92166 A15 1.87700 0.00002 0.00000 -0.00015 -0.00015 1.87685 A16 1.10601 -0.00003 0.00000 0.00179 0.00179 1.10780 A17 1.85667 0.00000 0.00000 0.00000 0.00001 1.85668 A18 0.96212 0.00006 0.00000 0.00123 0.00124 0.96336 A19 2.56636 0.00007 0.00000 0.00455 0.00456 2.57092 A20 2.09429 0.00005 0.00000 0.00008 0.00008 2.09437 A21 2.02887 0.00001 0.00000 0.00066 0.00066 2.02952 A22 1.65193 0.00000 0.00000 -0.00076 -0.00076 1.65117 A23 2.09319 -0.00003 0.00000 -0.00010 -0.00010 2.09309 A24 1.69052 -0.00018 0.00000 -0.00015 -0.00014 1.69037 A25 1.71151 0.00010 0.00000 -0.00074 -0.00074 1.71077 A26 2.06351 -0.00002 0.00000 -0.00001 -0.00001 2.06350 A27 2.10699 0.00001 0.00000 0.00012 0.00012 2.10711 A28 2.10008 0.00000 0.00000 -0.00007 -0.00007 2.10002 A29 2.06263 0.00000 0.00000 0.00009 0.00009 2.06273 A30 2.10759 0.00000 0.00000 -0.00011 -0.00011 2.10748 A31 2.10041 -0.00001 0.00000 0.00002 0.00002 2.10043 A32 1.26451 -0.00005 0.00000 -0.00075 -0.00075 1.26376 A33 1.90276 0.00000 0.00000 0.00002 0.00002 1.90278 A34 2.35197 0.00000 0.00000 -0.00010 -0.00010 2.35187 A35 2.02841 0.00001 0.00000 0.00008 0.00008 2.02848 A36 1.86758 -0.00006 0.00000 -0.00025 -0.00025 1.86733 A37 2.10326 0.00003 0.00000 -0.00047 -0.00047 2.10279 A38 2.20052 0.00006 0.00000 -0.00006 -0.00006 2.20046 A39 1.87638 -0.00014 0.00000 0.00035 0.00035 1.87673 A40 1.75353 -0.00014 0.00000 -0.00267 -0.00267 1.75087 A41 1.54502 0.00013 0.00000 -0.00097 -0.00097 1.54405 A42 1.86736 0.00002 0.00000 0.00026 0.00026 1.86761 A43 2.20079 0.00005 0.00000 0.00042 0.00042 2.20121 A44 2.10219 -0.00001 0.00000 0.00094 0.00094 2.10313 A45 1.90273 -0.00002 0.00000 0.00001 0.00001 1.90274 A46 2.35215 -0.00001 0.00000 -0.00015 -0.00015 2.35200 A47 2.02826 0.00003 0.00000 0.00014 0.00014 2.02840 A48 1.88430 0.00006 0.00000 -0.00004 -0.00004 1.88426 A49 0.88541 0.00001 0.00000 0.00047 0.00047 0.88588 A50 1.42273 -0.00017 0.00000 0.00271 0.00271 1.42544 A51 1.41906 -0.00014 0.00000 -0.00043 -0.00044 1.41862 D1 -0.57618 0.00001 0.00000 0.00332 0.00332 -0.57286 D2 -2.73727 0.00007 0.00000 0.00277 0.00277 -2.73450 D3 1.52980 0.00006 0.00000 0.00329 0.00329 1.53309 D4 2.95349 0.00000 0.00000 0.00403 0.00403 2.95751 D5 0.79239 0.00006 0.00000 0.00348 0.00348 0.79587 D6 -1.22372 0.00005 0.00000 0.00400 0.00400 -1.21973 D7 0.59173 -0.00002 0.00000 -0.00057 -0.00057 0.59117 D8 -2.71889 -0.00002 0.00000 -0.00051 -0.00051 -2.71941 D9 -2.95240 -0.00001 0.00000 -0.00131 -0.00131 -2.95371 D10 0.02016 -0.00001 0.00000 -0.00126 -0.00126 0.01890 D11 0.01620 0.00001 0.00000 -0.00394 -0.00394 0.01226 D12 -2.14463 0.00006 0.00000 -0.00458 -0.00458 -2.14921 D13 2.10897 0.00006 0.00000 -0.00461 -0.00461 2.10436 D14 -1.14353 0.00009 0.00000 -0.00437 -0.00437 -1.14790 D15 2.17881 -0.00006 0.00000 -0.00344 -0.00344 2.17537 D16 0.01798 -0.00002 0.00000 -0.00409 -0.00408 0.01390 D17 -2.01161 -0.00001 0.00000 -0.00411 -0.00411 -2.01572 D18 1.01908 0.00002 0.00000 -0.00388 -0.00387 1.01520 D19 -2.07408 -0.00001 0.00000 -0.00328 -0.00328 -2.07736 D20 2.04828 0.00003 0.00000 -0.00392 -0.00392 2.04436 D21 0.01869 0.00004 0.00000 -0.00395 -0.00395 0.01474 D22 3.04938 0.00006 0.00000 -0.00372 -0.00371 3.04566 D23 0.55164 -0.00001 0.00000 0.00254 0.00254 0.55419 D24 -2.97460 0.00007 0.00000 0.00427 0.00427 -2.97033 D25 -1.20552 0.00019 0.00000 0.00316 0.00316 -1.20237 D26 2.71094 -0.00009 0.00000 0.00338 0.00338 2.71432 D27 -0.81530 -0.00001 0.00000 0.00510 0.00511 -0.81020 D28 0.95377 0.00011 0.00000 0.00399 0.00399 0.95776 D29 -1.55635 -0.00007 0.00000 0.00343 0.00343 -1.55292 D30 1.20059 0.00000 0.00000 0.00515 0.00515 1.20575 D31 2.96967 0.00012 0.00000 0.00404 0.00404 2.97371 D32 2.18423 -0.00015 0.00000 -0.00148 -0.00148 2.18275 D33 -1.34201 -0.00007 0.00000 0.00024 0.00024 -1.34177 D34 0.42706 0.00005 0.00000 -0.00087 -0.00087 0.42619 D35 2.44205 0.00004 0.00000 0.00098 0.00098 2.44303 D36 0.94678 0.00008 0.00000 0.00378 0.00377 0.95055 D37 0.52368 -0.00001 0.00000 -0.00079 -0.00079 0.52289 D38 -0.97159 0.00004 0.00000 0.00201 0.00201 -0.96958 D39 -2.00475 0.00004 0.00000 0.00443 0.00442 -2.00033 D40 2.78316 0.00008 0.00000 0.00722 0.00722 2.79038 D41 -0.89301 0.00006 0.00000 -0.00003 -0.00003 -0.89304 D42 -2.38828 0.00011 0.00000 0.00277 0.00277 -2.38551 D43 -0.58736 -0.00002 0.00000 0.00019 0.00019 -0.58717 D44 2.72360 0.00005 0.00000 -0.00014 -0.00014 2.72346 D45 2.95306 -0.00011 0.00000 -0.00177 -0.00176 2.95130 D46 -0.01916 -0.00004 0.00000 -0.00210 -0.00210 -0.02125 D47 1.14786 -0.00011 0.00000 -0.00077 -0.00077 1.14709 D48 -1.82436 -0.00004 0.00000 -0.00110 -0.00110 -1.82546 D49 1.35603 0.00005 0.00000 -0.00219 -0.00219 1.35385 D50 -2.16995 0.00014 0.00000 -0.00042 -0.00042 -2.17037 D51 -0.37658 -0.00001 0.00000 -0.00109 -0.00108 -0.37766 D52 1.10255 0.00000 0.00000 0.00402 0.00402 1.10657 D53 3.05226 -0.00007 0.00000 0.00332 0.00332 3.05558 D54 -1.12410 -0.00007 0.00000 0.00387 0.00387 -1.12022 D55 -1.00921 -0.00002 0.00000 0.00411 0.00411 -1.00510 D56 0.94051 -0.00009 0.00000 0.00340 0.00341 0.94391 D57 3.04733 -0.00009 0.00000 0.00396 0.00396 3.05129 D58 -3.13226 0.00003 0.00000 0.00442 0.00442 -3.12784 D59 -1.18255 -0.00004 0.00000 0.00371 0.00371 -1.17883 D60 0.92427 -0.00004 0.00000 0.00427 0.00427 0.92854 D61 0.00247 0.00004 0.00000 -0.00128 -0.00128 0.00119 D62 -2.97081 0.00004 0.00000 -0.00132 -0.00132 -2.97213 D63 2.97538 -0.00003 0.00000 -0.00093 -0.00093 2.97446 D64 0.00210 -0.00003 0.00000 -0.00097 -0.00097 0.00114 D65 -0.68656 -0.00001 0.00000 0.00022 0.00022 -0.68634 D66 0.81643 -0.00012 0.00000 0.00404 0.00404 0.82047 D67 -0.00722 0.00000 0.00000 -0.00022 -0.00022 -0.00744 D68 -2.68645 -0.00006 0.00000 0.00127 0.00127 -2.68518 D69 3.12295 0.00006 0.00000 -0.00053 -0.00053 3.12241 D70 0.44372 -0.00001 0.00000 0.00096 0.00096 0.44468 D71 0.00938 -0.00001 0.00000 0.00079 0.00079 0.01017 D72 -3.12317 -0.00005 0.00000 0.00104 0.00104 -3.12213 D73 1.87315 -0.00020 0.00000 -0.00317 -0.00317 1.86999 D74 0.00223 0.00001 0.00000 -0.00041 -0.00041 0.00182 D75 -2.64138 -0.00011 0.00000 -0.00398 -0.00398 -2.64536 D76 -1.76400 -0.00015 0.00000 -0.00491 -0.00491 -1.76891 D77 2.64826 0.00006 0.00000 -0.00215 -0.00215 2.64611 D78 0.00465 -0.00006 0.00000 -0.00572 -0.00572 -0.00107 D79 -1.95322 0.00019 0.00000 0.00153 0.00153 -1.95170 D80 1.19987 0.00009 0.00000 0.00133 0.00133 1.20120 D81 0.00346 -0.00001 0.00000 0.00091 0.00091 0.00437 D82 -3.12663 -0.00011 0.00000 0.00071 0.00071 -3.12592 D83 2.68086 0.00012 0.00000 0.00407 0.00407 2.68494 D84 -0.44923 0.00002 0.00000 0.00388 0.00388 -0.44535 D85 0.53398 0.00005 0.00000 -0.00076 -0.00076 0.53322 D86 -0.36219 0.00002 0.00000 -0.00106 -0.00106 -0.36324 D87 -1.39829 0.00011 0.00000 -0.00055 -0.00055 -1.39884 D88 -2.29446 0.00007 0.00000 -0.00085 -0.00085 -2.29531 D89 2.30176 -0.00004 0.00000 -0.00436 -0.00436 2.29740 D90 1.40559 -0.00007 0.00000 -0.00466 -0.00466 1.40093 D91 -0.00799 0.00002 0.00000 -0.00104 -0.00104 -0.00903 D92 3.12450 0.00009 0.00000 -0.00089 -0.00089 3.12361 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.012504 0.001800 NO RMS Displacement 0.002991 0.001200 NO Predicted change in Energy=-1.618686D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514228 -1.015245 2.101069 2 6 0 0.767988 -0.513787 2.672436 3 6 0 0.791141 0.994121 2.886304 4 6 0 -0.479150 1.669569 2.497582 5 6 0 -1.693228 0.999931 2.631397 6 6 0 -1.711811 -0.382075 2.426618 7 1 0 1.654687 1.446839 2.330134 8 1 0 1.628087 -0.821919 2.020623 9 1 0 0.919202 -1.027963 3.662976 10 1 0 -0.519940 -2.063666 1.760549 11 1 0 -0.458598 2.771442 2.473686 12 1 0 -2.635621 1.559175 2.734073 13 1 0 -2.668751 -0.922280 2.365288 14 1 0 0.969016 1.208013 3.977543 15 6 0 -1.538465 -0.408102 -0.470184 16 6 0 -0.237681 -0.076926 0.175061 17 6 0 -0.221996 1.316771 0.378096 18 6 0 -1.513867 1.846825 -0.139170 19 8 0 -2.283604 0.776171 -0.635759 20 1 0 0.636392 -0.714683 0.020058 21 1 0 0.665846 1.953230 0.409717 22 8 0 -2.013826 2.956789 -0.227265 23 8 0 -2.060930 -1.434863 -0.873370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490638 0.000000 3 C 2.521535 1.523174 0.000000 4 C 2.714163 2.520510 1.490294 0.000000 5 C 2.394206 2.889742 2.497419 1.392949 0.000000 6 C 1.393231 2.495431 2.893094 2.394521 1.397218 7 H 3.289152 2.178867 1.122493 2.151954 3.391021 8 H 2.152525 1.122309 2.178964 3.297795 3.837098 9 H 2.120009 1.126237 2.169894 3.254260 3.464289 10 H 1.102348 2.211882 3.512309 3.805512 3.394202 11 H 3.805383 3.512370 2.211554 1.102324 2.165049 12 H 3.395385 3.985665 3.476372 2.172208 1.100637 13 H 2.172653 3.474533 3.989349 3.395517 2.171947 14 H 3.265585 2.169864 1.126141 2.121439 2.990477 15 C 2.833553 3.899610 4.319642 3.774453 3.409738 16 C 2.160191 2.727471 3.091351 2.915931 3.051528 17 C 2.914161 3.097581 2.724272 2.163981 2.709664 18 C 3.769535 4.322555 3.897905 2.838049 2.902661 19 O 3.718882 4.681918 4.680436 3.724518 3.327599 20 H 2.396846 2.663229 3.340558 3.614861 3.896938 21 H 3.614567 3.349105 2.658773 2.398053 3.377850 22 O 4.842209 5.309581 4.627550 3.381857 3.479084 23 O 3.378705 4.628596 5.307487 4.847973 4.283318 6 7 8 9 10 6 C 0.000000 7 H 3.832433 0.000000 8 H 3.393113 2.289928 0.000000 9 H 2.977915 2.905521 1.800638 0.000000 10 H 2.166092 4.168582 2.494713 2.600584 0.000000 11 H 3.393734 2.498230 4.179924 4.212863 4.887801 12 H 2.171728 4.310746 4.935365 4.493652 4.306835 13 H 1.100599 4.930119 4.311807 3.816879 2.507161 14 H 3.481462 1.800317 2.895606 2.258543 4.223261 15 C 2.902101 4.634523 4.049989 4.848439 2.958792 16 C 2.708447 3.247654 2.728040 3.795839 2.557455 17 C 3.049930 2.710961 3.270275 4.194108 3.664328 18 C 3.404474 4.036977 4.653899 5.351686 4.459682 19 O 3.323648 4.975585 4.991150 5.656145 4.113086 20 H 3.378790 3.323485 2.235446 3.667285 2.487201 21 H 3.895483 2.218612 3.349982 4.419886 4.400714 22 O 4.275783 4.719981 5.709218 6.294034 5.602505 23 O 3.481403 5.689679 4.728609 5.442902 3.115698 11 12 13 14 15 11 H 0.000000 12 H 2.505360 0.000000 13 H 4.305823 2.508928 0.000000 14 H 2.596917 3.829222 4.513409 0.000000 15 C 4.465645 3.916784 3.095452 5.355517 0.000000 16 C 3.666835 3.869817 3.379618 4.191188 1.489314 17 C 2.561942 3.381564 3.866380 3.792935 2.329776 18 C 2.965726 3.097839 3.908198 4.849755 2.279226 19 O 4.120728 3.477467 3.469778 5.661146 1.408954 20 H 4.401405 4.821036 4.057976 4.412379 2.250407 21 H 2.488737 4.056796 4.817920 3.657410 3.348000 22 O 3.122215 3.333088 4.711416 5.443894 3.406974 23 O 5.609212 4.723153 3.334830 6.300534 1.220560 16 17 18 19 20 16 C 0.000000 17 C 1.408496 0.000000 18 C 2.329851 1.489111 0.000000 19 O 2.360297 2.360164 1.409039 0.000000 20 H 1.093053 2.234240 3.348177 3.343519 0.000000 21 H 2.234493 1.092860 2.250277 3.343312 2.696380 22 O 3.538359 2.503353 1.220550 2.234892 4.534814 23 O 2.503485 3.538268 3.407022 2.234886 2.931283 21 22 23 21 H 0.000000 22 O 2.931470 0.000000 23 O 4.534401 4.439176 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 -1.302470 1.357198 0.298039 2 6 0 -2.401203 0.765000 -0.516878 3 6 0 -2.399583 -0.758143 -0.526469 4 6 0 -1.309435 -1.356954 0.294494 5 6 0 -0.857715 -0.701064 1.437327 6 6 0 -0.853286 0.696146 1.439239 7 1 0 -2.338790 -1.134655 -1.582183 8 1 0 -2.355880 1.155167 -1.568207 9 1 0 -3.375217 1.128889 -0.084105 10 1 0 -1.148905 2.443848 0.194208 11 1 0 -1.159679 -2.443938 0.188869 12 1 0 -0.368220 -1.259400 2.249765 13 1 0 -0.359478 1.249511 2.252416 14 1 0 -3.378951 -1.129469 -0.112769 15 6 0 1.470652 1.139080 -0.241628 16 6 0 0.278521 0.704485 -1.021377 17 6 0 0.278591 -0.704011 -1.022567 18 6 0 1.469082 -1.140145 -0.241561 19 8 0 2.158642 -0.000940 0.218995 20 1 0 -0.140768 1.348788 -1.798445 21 1 0 -0.141160 -1.347592 -1.799712 22 8 0 1.951776 -2.220411 0.058063 23 8 0 1.955598 2.218763 0.056497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574379 0.8559167 0.6498159 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 468.4546387690 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000660 -0.000093 0.000332 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) = -0.514976630284E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078028 0.000036250 -0.000073052 2 6 0.000090956 -0.000034508 0.000138037 3 6 0.000107053 -0.000269755 0.000166190 4 6 -0.000006307 0.000178828 -0.000326508 5 6 -0.000104183 -0.000200157 -0.000075887 6 6 -0.000066004 0.000147480 -0.000106755 7 1 -0.000011929 -0.000019183 0.000005002 8 1 -0.000025337 0.000071054 -0.000095030 9 1 0.000017808 0.000009208 -0.000017546 10 1 -0.000010630 -0.000014331 0.000054708 11 1 0.000065738 0.000041356 0.000042370 12 1 0.000008810 0.000005642 -0.000020823 13 1 0.000004187 0.000012844 -0.000019885 14 1 -0.000096674 0.000009356 -0.000009253 15 6 -0.000054921 -0.000001880 0.000044089 16 6 0.000078804 -0.000160009 0.000019661 17 6 -0.000080769 0.000135927 0.000203506 18 6 -0.000003157 -0.000010885 0.000029541 19 8 0.000045332 -0.000020458 0.000055770 20 1 -0.000014931 -0.000019708 -0.000027489 21 1 0.000018862 0.000096475 -0.000090542 22 8 -0.000028277 -0.000016201 0.000028874 23 8 -0.000012459 0.000022655 0.000075020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326508 RMS 0.000090188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367300 RMS 0.000062118 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 24 25 28 29 30 31 32 33 34 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 --- -0.05163 0.00112 0.00537 0.00872 0.01326 Eigenvalues --- 0.01404 0.01539 0.01619 0.02190 0.02293 Eigenvalues --- 0.02581 0.02864 0.02917 0.03078 0.03356 Eigenvalues --- 0.03590 0.03810 0.04536 0.05153 0.05350 Eigenvalues --- 0.06090 0.06718 0.07418 0.08251 0.09039 Eigenvalues --- 0.09570 0.09971 0.10556 0.11238 0.11289 Eigenvalues --- 0.12318 0.13335 0.13705 0.16052 0.17200 Eigenvalues --- 0.18201 0.19254 0.23864 0.25431 0.27833 Eigenvalues --- 0.29319 0.30335 0.30972 0.32319 0.33984 Eigenvalues --- 0.35024 0.35496 0.35919 0.36510 0.36850 Eigenvalues --- 0.37721 0.39148 0.41713 0.41932 0.47482 Eigenvalues --- 0.49614 0.53118 0.69930 0.76764 0.82702 Eigenvalues --- 1.18255 1.20128 1.54042 Eigenvectors required to have negative eigenvalues: R13 D77 D7 D68 D70 1 -0.36893 -0.26233 0.23466 0.23203 0.21933 D1 D76 D75 D23 D8 1 -0.19937 -0.18542 0.17654 0.17188 0.16962 RFO step: Lambda0=1.754895159D-07 Lambda=-1.99496518D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236518 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81690 0.00001 0.00000 -0.00010 -0.00010 2.81680 R2 2.63282 0.00006 0.00000 0.00004 0.00004 2.63287 R3 2.08314 0.00000 0.00000 0.00003 0.00003 2.08316 R4 2.87838 -0.00009 0.00000 -0.00057 -0.00058 2.87781 R5 2.12086 0.00002 0.00000 0.00022 0.00022 2.12108 R6 2.12828 -0.00002 0.00000 -0.00015 -0.00015 2.12813 R7 2.81625 0.00010 0.00000 0.00032 0.00032 2.81657 R8 2.12120 -0.00002 0.00000 0.00006 0.00006 2.12126 R9 2.12810 -0.00002 0.00000 -0.00036 -0.00036 2.12774 R10 5.02435 0.00005 0.00000 -0.00047 -0.00047 5.02389 R11 2.63229 0.00009 0.00000 0.00000 0.00000 2.63229 R12 2.08309 0.00002 0.00000 0.00009 0.00009 2.08318 R13 4.08933 -0.00037 0.00000 0.00203 0.00203 4.09136 R14 2.64036 -0.00012 0.00000 -0.00006 -0.00006 2.64030 R15 2.07990 -0.00001 0.00000 0.00003 0.00003 2.07993 R16 2.07983 -0.00001 0.00000 0.00002 0.00002 2.07985 R17 4.70303 0.00000 0.00000 0.00186 0.00186 4.70489 R18 2.81440 -0.00002 0.00000 0.00017 0.00017 2.81456 R19 2.66254 -0.00002 0.00000 -0.00015 -0.00015 2.66238 R20 2.30652 -0.00004 0.00000 -0.00001 -0.00001 2.30652 R21 2.66167 0.00015 0.00000 0.00008 0.00008 2.66175 R22 2.06557 0.00000 0.00000 0.00006 0.00006 2.06563 R23 2.81401 -0.00004 0.00000 -0.00015 -0.00015 2.81386 R24 2.06521 0.00013 0.00000 0.00019 0.00019 2.06540 R25 2.66270 -0.00002 0.00000 0.00016 0.00016 2.66285 R26 2.30650 -0.00001 0.00000 0.00001 0.00001 2.30651 A1 2.09086 0.00007 0.00000 0.00056 0.00056 2.09143 A2 2.02953 -0.00003 0.00000 -0.00024 -0.00024 2.02929 A3 2.09434 -0.00003 0.00000 -0.00036 -0.00036 2.09399 A4 1.98224 -0.00004 0.00000 -0.00007 -0.00008 1.98216 A5 1.92222 -0.00002 0.00000 -0.00030 -0.00030 1.92192 A6 1.87447 0.00005 0.00000 0.00091 0.00091 1.87538 A7 1.91952 -0.00002 0.00000 -0.00021 -0.00021 1.91931 A8 1.90333 0.00001 0.00000 -0.00005 -0.00004 1.90328 A9 1.85726 0.00002 0.00000 -0.00026 -0.00026 1.85700 A10 1.98134 0.00002 0.00000 0.00043 0.00043 1.98177 A11 1.91920 -0.00005 0.00000 -0.00026 -0.00026 1.91894 A12 1.90338 0.00002 0.00000 0.00023 0.00023 1.90361 A13 1.79837 -0.00005 0.00000 -0.00340 -0.00340 1.79497 A14 1.92166 -0.00001 0.00000 -0.00032 -0.00032 1.92134 A15 1.87685 0.00002 0.00000 0.00031 0.00031 1.87716 A16 1.10780 -0.00005 0.00000 0.00065 0.00065 1.10846 A17 1.85668 0.00000 0.00000 -0.00042 -0.00042 1.85626 A18 0.96336 0.00004 0.00000 0.00112 0.00113 0.96449 A19 2.57092 0.00003 0.00000 0.00305 0.00305 2.57397 A20 2.09437 0.00000 0.00000 -0.00080 -0.00080 2.09357 A21 2.02952 0.00001 0.00000 0.00025 0.00025 2.02977 A22 1.65117 0.00002 0.00000 0.00007 0.00007 1.65124 A23 2.09309 0.00001 0.00000 0.00070 0.00070 2.09379 A24 1.69037 -0.00014 0.00000 0.00020 0.00020 1.69057 A25 1.71077 0.00007 0.00000 -0.00068 -0.00068 1.71009 A26 2.06350 -0.00003 0.00000 -0.00005 -0.00005 2.06346 A27 2.10711 0.00000 0.00000 0.00007 0.00007 2.10718 A28 2.10002 0.00002 0.00000 0.00001 0.00001 2.10003 A29 2.06273 0.00000 0.00000 0.00022 0.00021 2.06294 A30 2.10748 0.00001 0.00000 -0.00008 -0.00007 2.10741 A31 2.10043 0.00000 0.00000 -0.00015 -0.00015 2.10028 A32 1.26376 -0.00004 0.00000 -0.00010 -0.00010 1.26367 A33 1.90278 0.00000 0.00000 -0.00006 -0.00006 1.90272 A34 2.35187 0.00000 0.00000 -0.00002 -0.00002 2.35185 A35 2.02848 0.00000 0.00000 0.00008 0.00008 2.02856 A36 1.86733 -0.00005 0.00000 -0.00007 -0.00007 1.86726 A37 2.10279 0.00003 0.00000 -0.00025 -0.00025 2.10253 A38 2.20046 0.00005 0.00000 -0.00009 -0.00009 2.20037 A39 1.87673 -0.00009 0.00000 0.00018 0.00018 1.87691 A40 1.75087 -0.00012 0.00000 -0.00181 -0.00181 1.74905 A41 1.54405 0.00011 0.00000 -0.00022 -0.00022 1.54383 A42 1.86761 0.00002 0.00000 0.00011 0.00011 1.86773 A43 2.20121 0.00002 0.00000 -0.00001 -0.00001 2.20120 A44 2.10313 0.00001 0.00000 0.00079 0.00079 2.10392 A45 1.90274 -0.00003 0.00000 -0.00011 -0.00011 1.90263 A46 2.35200 0.00004 0.00000 0.00033 0.00033 2.35233 A47 2.02840 0.00000 0.00000 -0.00022 -0.00022 2.02817 A48 1.88426 0.00006 0.00000 0.00013 0.00013 1.88438 A49 0.88588 0.00002 0.00000 0.00005 0.00005 0.88593 A50 1.42544 -0.00014 0.00000 0.00122 0.00122 1.42666 A51 1.41862 -0.00011 0.00000 -0.00052 -0.00052 1.41810 D1 -0.57286 0.00000 0.00000 0.00405 0.00405 -0.56880 D2 -2.73450 0.00007 0.00000 0.00462 0.00462 -2.72987 D3 1.53309 0.00002 0.00000 0.00458 0.00458 1.53767 D4 2.95751 0.00000 0.00000 0.00424 0.00424 2.96175 D5 0.79587 0.00007 0.00000 0.00481 0.00481 0.80068 D6 -1.21973 0.00002 0.00000 0.00477 0.00476 -1.21496 D7 0.59117 -0.00002 0.00000 -0.00054 -0.00054 0.59063 D8 -2.71941 -0.00001 0.00000 -0.00060 -0.00060 -2.72001 D9 -2.95371 -0.00001 0.00000 -0.00069 -0.00069 -2.95440 D10 0.01890 -0.00001 0.00000 -0.00075 -0.00075 0.01815 D11 0.01226 0.00001 0.00000 -0.00522 -0.00522 0.00703 D12 -2.14921 0.00004 0.00000 -0.00492 -0.00492 -2.15413 D13 2.10436 0.00006 0.00000 -0.00439 -0.00440 2.09996 D14 -1.14790 0.00008 0.00000 -0.00469 -0.00469 -1.15260 D15 2.17537 -0.00006 0.00000 -0.00584 -0.00584 2.16952 D16 0.01390 -0.00002 0.00000 -0.00554 -0.00553 0.00836 D17 -2.01572 -0.00001 0.00000 -0.00501 -0.00501 -2.02073 D18 1.01520 0.00001 0.00000 -0.00531 -0.00531 1.00989 D19 -2.07736 -0.00004 0.00000 -0.00630 -0.00630 -2.08366 D20 2.04436 0.00000 0.00000 -0.00599 -0.00599 2.03836 D21 0.01474 0.00001 0.00000 -0.00547 -0.00547 0.00927 D22 3.04566 0.00003 0.00000 -0.00577 -0.00577 3.03990 D23 0.55419 -0.00001 0.00000 0.00358 0.00358 0.55777 D24 -2.97033 0.00004 0.00000 0.00414 0.00414 -2.96619 D25 -1.20237 0.00014 0.00000 0.00346 0.00346 -1.19891 D26 2.71432 -0.00008 0.00000 0.00331 0.00331 2.71763 D27 -0.81020 -0.00002 0.00000 0.00386 0.00387 -0.80633 D28 0.95776 0.00007 0.00000 0.00318 0.00318 0.96095 D29 -1.55292 -0.00007 0.00000 0.00282 0.00282 -1.55011 D30 1.20575 -0.00001 0.00000 0.00337 0.00337 1.20912 D31 2.97371 0.00008 0.00000 0.00269 0.00269 2.97640 D32 2.18275 -0.00010 0.00000 -0.00039 -0.00039 2.18236 D33 -1.34177 -0.00005 0.00000 0.00016 0.00016 -1.34160 D34 0.42619 0.00005 0.00000 -0.00052 -0.00052 0.42568 D35 2.44303 0.00004 0.00000 0.00172 0.00172 2.44474 D36 0.95055 0.00007 0.00000 0.00338 0.00338 0.95393 D37 0.52289 0.00000 0.00000 -0.00032 -0.00032 0.52258 D38 -0.96958 0.00003 0.00000 0.00134 0.00134 -0.96823 D39 -2.00033 0.00001 0.00000 0.00369 0.00368 -1.99664 D40 2.79038 0.00004 0.00000 0.00535 0.00535 2.79573 D41 -0.89304 0.00006 0.00000 0.00027 0.00027 -0.89277 D42 -2.38551 0.00009 0.00000 0.00193 0.00193 -2.38358 D43 -0.58717 0.00000 0.00000 -0.00001 -0.00001 -0.58718 D44 2.72346 0.00005 0.00000 -0.00021 -0.00021 2.72325 D45 2.95130 -0.00006 0.00000 -0.00048 -0.00048 2.95082 D46 -0.02125 -0.00001 0.00000 -0.00067 -0.00067 -0.02192 D47 1.14709 -0.00006 0.00000 0.00002 0.00002 1.14711 D48 -1.82546 -0.00001 0.00000 -0.00018 -0.00018 -1.82564 D49 1.35385 0.00005 0.00000 -0.00076 -0.00076 1.35308 D50 -2.17037 0.00010 0.00000 -0.00055 -0.00055 -2.17093 D51 -0.37766 -0.00002 0.00000 -0.00055 -0.00054 -0.37820 D52 1.10657 -0.00003 0.00000 0.00199 0.00199 1.10857 D53 3.05558 -0.00008 0.00000 0.00143 0.00143 3.05701 D54 -1.12022 -0.00007 0.00000 0.00205 0.00205 -1.11817 D55 -1.00510 -0.00001 0.00000 0.00276 0.00277 -1.00233 D56 0.94391 -0.00007 0.00000 0.00220 0.00220 0.94611 D57 3.05129 -0.00005 0.00000 0.00282 0.00283 3.05412 D58 -3.12784 0.00000 0.00000 0.00215 0.00215 -3.12569 D59 -1.17883 -0.00006 0.00000 0.00159 0.00158 -1.17725 D60 0.92854 -0.00004 0.00000 0.00221 0.00221 0.93075 D61 0.00119 0.00004 0.00000 -0.00125 -0.00125 -0.00005 D62 -2.97213 0.00003 0.00000 -0.00119 -0.00119 -2.97332 D63 2.97446 -0.00001 0.00000 -0.00105 -0.00105 2.97341 D64 0.00114 -0.00001 0.00000 -0.00099 -0.00099 0.00014 D65 -0.68634 -0.00001 0.00000 0.00010 0.00010 -0.68623 D66 0.82047 -0.00011 0.00000 0.00210 0.00210 0.82257 D67 -0.00744 0.00002 0.00000 0.00029 0.00029 -0.00716 D68 -2.68518 -0.00005 0.00000 0.00108 0.00108 -2.68409 D69 3.12241 0.00007 0.00000 0.00016 0.00016 3.12257 D70 0.44468 0.00000 0.00000 0.00095 0.00095 0.44563 D71 0.01017 -0.00002 0.00000 -0.00016 -0.00016 0.01001 D72 -3.12213 -0.00006 0.00000 -0.00006 -0.00006 -3.12219 D73 1.86999 -0.00017 0.00000 -0.00221 -0.00221 1.86778 D74 0.00182 -0.00001 0.00000 -0.00028 -0.00029 0.00153 D75 -2.64536 -0.00010 0.00000 -0.00236 -0.00236 -2.64772 D76 -1.76891 -0.00011 0.00000 -0.00312 -0.00312 -1.77203 D77 2.64611 0.00005 0.00000 -0.00120 -0.00120 2.64491 D78 -0.00107 -0.00004 0.00000 -0.00327 -0.00327 -0.00434 D79 -1.95170 0.00014 0.00000 0.00069 0.00069 -1.95100 D80 1.20120 0.00006 0.00000 0.00089 0.00089 1.20209 D81 0.00437 0.00000 0.00000 0.00020 0.00020 0.00456 D82 -3.12592 -0.00008 0.00000 0.00039 0.00039 -3.12553 D83 2.68494 0.00008 0.00000 0.00187 0.00187 2.68681 D84 -0.44535 0.00001 0.00000 0.00206 0.00206 -0.44329 D85 0.53322 0.00004 0.00000 -0.00057 -0.00057 0.53265 D86 -0.36324 0.00000 0.00000 -0.00056 -0.00056 -0.36381 D87 -1.39884 0.00007 0.00000 -0.00063 -0.00063 -1.39947 D88 -2.29531 0.00003 0.00000 -0.00062 -0.00062 -2.29592 D89 2.29740 -0.00003 0.00000 -0.00275 -0.00275 2.29465 D90 1.40093 -0.00007 0.00000 -0.00273 -0.00273 1.39820 D91 -0.00903 0.00001 0.00000 -0.00002 -0.00002 -0.00905 D92 3.12361 0.00007 0.00000 -0.00017 -0.00017 3.12344 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.010381 0.001800 NO RMS Displacement 0.002366 0.001200 NO Predicted change in Energy=-9.093868D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513477 -1.015320 2.101777 2 6 0 0.769028 -0.512580 2.671230 3 6 0 0.789604 0.994616 2.888183 4 6 0 -0.480343 1.669846 2.497317 5 6 0 -1.694065 0.999475 2.630670 6 6 0 -1.711422 -0.382701 2.427161 7 1 0 1.654064 1.449372 2.335039 8 1 0 1.628032 -0.817310 2.016178 9 1 0 0.924695 -1.028441 3.660110 10 1 0 -0.518879 -2.064292 1.762911 11 1 0 -0.459828 2.771736 2.471881 12 1 0 -2.636975 1.558090 2.732167 13 1 0 -2.667967 -0.923717 2.366608 14 1 0 0.964903 1.206741 3.979987 15 6 0 -1.540485 -0.407614 -0.469605 16 6 0 -0.238632 -0.078445 0.174713 17 6 0 -0.220551 1.315326 0.377346 18 6 0 -1.511624 1.847502 -0.139504 19 8 0 -2.283483 0.777893 -0.635279 20 1 0 0.634328 -0.717488 0.018513 21 1 0 0.668573 1.950100 0.410247 22 8 0 -2.009855 2.958204 -0.228143 23 8 0 -2.064980 -1.433628 -0.872042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490585 0.000000 3 C 2.521170 1.522870 0.000000 4 C 2.714345 2.520746 1.490462 0.000000 5 C 2.394351 2.890465 2.496988 1.392948 0.000000 6 C 1.393253 2.495810 2.892174 2.394457 1.397186 7 H 3.290494 2.178433 1.122525 2.151891 3.391132 8 H 2.152347 1.122427 2.178630 3.295859 3.835967 9 H 2.120593 1.126156 2.169535 3.256835 3.468443 10 H 1.102362 2.211687 3.512162 3.805868 3.394221 11 H 3.805475 3.512344 2.211909 1.102374 2.165517 12 H 3.395449 3.986508 3.476102 2.172258 1.100650 13 H 2.172638 3.474876 3.988338 3.395490 2.171838 14 H 3.263561 2.169626 1.125950 2.121677 2.988934 15 C 2.834793 3.899963 4.320914 3.773906 3.408107 16 C 2.160290 2.726986 3.093808 2.917094 3.051545 17 C 2.913997 3.095548 2.725357 2.165053 2.710807 18 C 3.770330 4.321063 3.897429 2.836887 2.902809 19 O 3.720217 4.681469 4.680344 3.722909 3.326099 20 H 2.397112 2.664027 3.345208 3.617502 3.897787 21 H 3.612787 3.344686 2.658526 2.398835 3.378761 22 O 4.843198 5.308003 4.626460 3.380444 3.479820 23 O 3.380199 4.629764 5.308890 4.847186 4.280954 6 7 8 9 10 6 C 0.000000 7 H 3.832946 0.000000 8 H 3.392602 2.289148 0.000000 9 H 2.980982 2.902990 1.800492 0.000000 10 H 2.165903 4.170713 2.495664 2.599280 0.000000 11 H 3.393958 2.497181 4.177089 4.215463 4.888076 12 H 2.171715 4.310748 4.934111 4.498523 4.306674 13 H 1.100611 4.930771 4.311582 3.819861 2.506779 14 H 3.478549 1.799908 2.897079 2.258312 4.220982 15 C 2.901911 4.638919 4.048020 4.849441 2.961821 16 C 2.708358 3.253234 2.724216 3.795236 2.558223 17 C 3.050857 2.713801 3.263613 4.193015 3.664780 18 C 3.406096 4.037753 4.648186 5.351987 4.461710 19 O 3.324571 4.977746 4.987470 5.657351 4.116207 20 H 3.378788 3.331882 2.233400 3.666365 2.487306 21 H 3.895417 2.219627 3.340379 4.415757 4.399441 22 O 4.278007 4.719192 5.703131 6.294714 5.604710 23 O 3.480545 5.694590 4.728637 5.444515 3.119478 11 12 13 14 15 11 H 0.000000 12 H 2.506123 0.000000 13 H 4.306197 2.508777 0.000000 14 H 2.598740 3.828057 4.509943 0.000000 15 C 4.464126 3.913774 3.095429 5.355555 0.000000 16 C 3.667347 3.869220 3.379431 4.192888 1.489402 17 C 2.562315 3.382783 3.867857 3.794221 2.329822 18 C 2.963075 3.097849 3.911187 4.849120 2.279331 19 O 4.117714 3.474673 3.471978 5.660088 1.408873 20 H 4.403507 4.821161 4.057244 4.416470 2.250353 21 H 2.489721 4.058526 4.818575 3.658338 3.348566 22 O 3.118891 3.334221 4.715416 5.442900 3.406955 23 O 5.607443 4.718886 3.333535 6.300312 1.220556 16 17 18 19 20 16 C 0.000000 17 C 1.408540 0.000000 18 C 2.329917 1.489031 0.000000 19 O 2.360258 2.360070 1.409122 0.000000 20 H 1.093084 2.234258 3.348022 3.343236 0.000000 21 H 2.234612 1.092961 2.250780 3.343925 2.696414 22 O 3.538468 2.503452 1.220553 2.234812 4.534672 23 O 2.503551 3.538310 3.407145 2.234867 2.931247 21 22 23 21 H 0.000000 22 O 2.932200 0.000000 23 O 4.534997 4.439126 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 -1.303612 1.357744 0.295709 2 6 0 -2.400628 0.763279 -0.519772 3 6 0 -2.400153 -0.759587 -0.523317 4 6 0 -1.308422 -1.356596 0.297159 5 6 0 -0.856734 -0.698237 1.438581 6 6 0 -0.854174 0.698946 1.438138 7 1 0 -2.342015 -1.140069 -1.577791 8 1 0 -2.351550 1.149053 -1.572678 9 1 0 -3.375913 1.129550 -0.092114 10 1 0 -1.151761 2.444563 0.190982 11 1 0 -1.157247 -2.443510 0.192316 12 1 0 -0.366055 -1.254563 2.251703 13 1 0 -0.361434 1.254209 2.250686 14 1 0 -3.378833 -1.128714 -0.106551 15 6 0 1.471226 1.138610 -0.241236 16 6 0 0.279132 0.704891 -1.021696 17 6 0 0.278401 -0.703648 -1.023108 18 6 0 1.468380 -1.140719 -0.242000 19 8 0 2.158392 -0.001915 0.219120 20 1 0 -0.138739 1.349496 -1.799321 21 1 0 -0.143212 -1.346914 -1.799648 22 8 0 1.950783 -2.221179 0.057404 23 8 0 1.956607 2.217943 0.057433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573440 0.8558962 0.6498302 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 468.4493094809 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000410 0.000011 0.000054 Ang= 0.05 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) = -0.514986250880E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064681 -0.000025631 0.000060315 2 6 0.000129892 -0.000131450 0.000043261 3 6 0.000128164 0.000045619 -0.000028527 4 6 0.000024473 0.000031235 -0.000191397 5 6 -0.000002377 0.000020851 -0.000084962 6 6 0.000021261 0.000001630 -0.000153335 7 1 -0.000004746 -0.000006296 -0.000014109 8 1 -0.000045982 0.000053220 -0.000061091 9 1 -0.000038549 -0.000036785 0.000006999 10 1 0.000000920 0.000000205 0.000012457 11 1 0.000042203 -0.000031256 0.000066108 12 1 0.000015404 0.000001044 -0.000026590 13 1 0.000009139 0.000007496 -0.000031341 14 1 -0.000138786 0.000040858 0.000112300 15 6 -0.000009572 0.000009566 0.000070569 16 6 0.000097975 0.000029435 -0.000067431 17 6 -0.000050323 -0.000000365 0.000202592 18 6 0.000003054 -0.000053562 -0.000013287 19 8 0.000014881 0.000010570 0.000055238 20 1 -0.000035088 -0.000027418 0.000019253 21 1 -0.000082801 0.000054639 -0.000103320 22 8 -0.000003135 -0.000015781 0.000051237 23 8 -0.000011324 0.000022175 0.000075063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202592 RMS 0.000064894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320294 RMS 0.000055291 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 24 25 28 29 30 31 32 33 34 35 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 --- -0.05255 0.00101 0.00568 0.00899 0.01325 Eigenvalues --- 0.01407 0.01533 0.01617 0.02200 0.02281 Eigenvalues --- 0.02558 0.02864 0.02929 0.03075 0.03377 Eigenvalues --- 0.03585 0.03800 0.04531 0.05148 0.05339 Eigenvalues --- 0.06082 0.06705 0.07429 0.08251 0.09027 Eigenvalues --- 0.09577 0.09970 0.10555 0.11236 0.11291 Eigenvalues --- 0.12326 0.13336 0.13701 0.16058 0.17199 Eigenvalues --- 0.18204 0.19257 0.23841 0.25445 0.27961 Eigenvalues --- 0.29309 0.30337 0.30966 0.32305 0.33992 Eigenvalues --- 0.35011 0.35484 0.35922 0.36509 0.36850 Eigenvalues --- 0.37713 0.39126 0.41712 0.41903 0.47464 Eigenvalues --- 0.49617 0.53087 0.69926 0.76751 0.82701 Eigenvalues --- 1.18254 1.20128 1.53939 Eigenvectors required to have negative eigenvalues: R13 D77 D7 D68 D70 1 0.36795 0.26150 -0.23565 -0.23137 -0.21798 D1 D76 D75 D23 D8 1 0.20148 0.18466 -0.17837 -0.17504 -0.17030 RFO step: Lambda0=5.882334723D-09 Lambda=-1.15925168D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155051 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81680 0.00003 0.00000 0.00027 0.00027 2.81707 R2 2.63287 -0.00006 0.00000 -0.00004 -0.00004 2.63283 R3 2.08316 0.00000 0.00000 0.00002 0.00002 2.08318 R4 2.87781 0.00013 0.00000 0.00054 0.00054 2.87835 R5 2.12108 -0.00001 0.00000 -0.00021 -0.00021 2.12087 R6 2.12813 0.00002 0.00000 0.00007 0.00007 2.12820 R7 2.81657 -0.00003 0.00000 -0.00023 -0.00023 2.81634 R8 2.12126 0.00000 0.00000 -0.00016 -0.00016 2.12111 R9 2.12774 0.00009 0.00000 0.00055 0.00055 2.12829 R10 5.02389 0.00003 0.00000 -0.00121 -0.00122 5.02267 R11 2.63229 -0.00002 0.00000 0.00003 0.00003 2.63232 R12 2.08318 -0.00004 0.00000 -0.00007 -0.00007 2.08312 R13 4.09136 -0.00032 0.00000 0.00002 0.00002 4.09138 R14 2.64030 0.00002 0.00000 0.00009 0.00009 2.64039 R15 2.07993 -0.00002 0.00000 -0.00005 -0.00005 2.07987 R16 2.07985 -0.00001 0.00000 0.00000 0.00000 2.07985 R17 4.70489 -0.00001 0.00000 0.00194 0.00194 4.70683 R18 2.81456 -0.00005 0.00000 0.00006 0.00006 2.81462 R19 2.66238 -0.00001 0.00000 0.00002 0.00002 2.66241 R20 2.30652 -0.00004 0.00000 0.00000 0.00000 2.30651 R21 2.66175 -0.00003 0.00000 0.00006 0.00006 2.66182 R22 2.06563 -0.00001 0.00000 -0.00004 -0.00004 2.06559 R23 2.81386 -0.00006 0.00000 -0.00010 -0.00010 2.81376 R24 2.06540 0.00005 0.00000 -0.00021 -0.00021 2.06519 R25 2.66285 -0.00005 0.00000 -0.00008 -0.00008 2.66278 R26 2.30651 -0.00002 0.00000 0.00000 0.00000 2.30651 A1 2.09143 0.00004 0.00000 0.00050 0.00050 2.09193 A2 2.02929 -0.00002 0.00000 -0.00031 -0.00031 2.02898 A3 2.09399 -0.00001 0.00000 -0.00008 -0.00008 2.09391 A4 1.98216 -0.00003 0.00000 0.00001 0.00001 1.98216 A5 1.92192 -0.00002 0.00000 -0.00013 -0.00013 1.92179 A6 1.87538 0.00001 0.00000 -0.00059 -0.00059 1.87480 A7 1.91931 -0.00001 0.00000 0.00021 0.00021 1.91951 A8 1.90328 0.00003 0.00000 0.00056 0.00056 1.90384 A9 1.85700 0.00002 0.00000 -0.00007 -0.00007 1.85693 A10 1.98177 -0.00002 0.00000 -0.00029 -0.00029 1.98148 A11 1.91894 -0.00003 0.00000 0.00020 0.00021 1.91915 A12 1.90361 0.00002 0.00000 -0.00045 -0.00045 1.90316 A13 1.79497 -0.00005 0.00000 -0.00234 -0.00234 1.79263 A14 1.92134 0.00001 0.00000 0.00050 0.00050 1.92184 A15 1.87716 0.00000 0.00000 0.00006 0.00006 1.87723 A16 1.10846 -0.00003 0.00000 0.00053 0.00053 1.10898 A17 1.85626 0.00001 0.00000 -0.00003 -0.00003 1.85623 A18 0.96449 0.00005 0.00000 0.00149 0.00149 0.96598 A19 2.57397 0.00003 0.00000 0.00287 0.00287 2.57684 A20 2.09357 0.00003 0.00000 0.00022 0.00022 2.09379 A21 2.02977 0.00000 0.00000 -0.00015 -0.00015 2.02963 A22 1.65124 0.00003 0.00000 0.00012 0.00012 1.65136 A23 2.09379 -0.00002 0.00000 -0.00016 -0.00016 2.09363 A24 1.69057 -0.00013 0.00000 -0.00003 -0.00003 1.69055 A25 1.71009 0.00006 0.00000 0.00013 0.00013 1.71023 A26 2.06346 0.00000 0.00000 -0.00020 -0.00020 2.06325 A27 2.10718 -0.00001 0.00000 0.00007 0.00007 2.10725 A28 2.10003 0.00000 0.00000 0.00014 0.00014 2.10017 A29 2.06294 0.00000 0.00000 0.00008 0.00008 2.06303 A30 2.10741 -0.00001 0.00000 -0.00009 -0.00009 2.10731 A31 2.10028 0.00000 0.00000 0.00001 0.00001 2.10029 A32 1.26367 -0.00003 0.00000 -0.00063 -0.00063 1.26303 A33 1.90272 0.00002 0.00000 0.00009 0.00009 1.90281 A34 2.35185 -0.00001 0.00000 -0.00003 -0.00003 2.35182 A35 2.02856 -0.00001 0.00000 -0.00006 -0.00006 2.02851 A36 1.86726 -0.00003 0.00000 -0.00017 -0.00017 1.86709 A37 2.10253 0.00002 0.00000 -0.00030 -0.00030 2.10223 A38 2.20037 0.00006 0.00000 0.00018 0.00018 2.20055 A39 1.87691 -0.00009 0.00000 0.00025 0.00025 1.87716 A40 1.74905 -0.00011 0.00000 -0.00095 -0.00095 1.74811 A41 1.54383 0.00011 0.00000 0.00027 0.00027 1.54410 A42 1.86773 0.00003 0.00000 0.00011 0.00011 1.86784 A43 2.20120 0.00001 0.00000 -0.00019 -0.00019 2.20101 A44 2.10392 -0.00001 0.00000 0.00024 0.00024 2.10416 A45 1.90263 -0.00001 0.00000 0.00001 0.00001 1.90264 A46 2.35233 -0.00001 0.00000 -0.00016 -0.00016 2.35217 A47 2.02817 0.00002 0.00000 0.00016 0.00016 2.02833 A48 1.88438 -0.00001 0.00000 -0.00004 -0.00004 1.88434 A49 0.88593 -0.00002 0.00000 -0.00013 -0.00013 0.88580 A50 1.42666 -0.00013 0.00000 0.00066 0.00066 1.42731 A51 1.41810 -0.00011 0.00000 -0.00075 -0.00075 1.41735 D1 -0.56880 0.00002 0.00000 0.00254 0.00254 -0.56627 D2 -2.72987 0.00007 0.00000 0.00236 0.00236 -2.72752 D3 1.53767 0.00005 0.00000 0.00283 0.00283 1.54050 D4 2.96175 -0.00002 0.00000 0.00226 0.00226 2.96401 D5 0.80068 0.00003 0.00000 0.00208 0.00208 0.80276 D6 -1.21496 0.00001 0.00000 0.00256 0.00256 -1.21240 D7 0.59063 -0.00005 0.00000 -0.00068 -0.00068 0.58995 D8 -2.72001 -0.00004 0.00000 -0.00070 -0.00070 -2.72071 D9 -2.95440 -0.00001 0.00000 -0.00044 -0.00044 -2.95483 D10 0.01815 0.00000 0.00000 -0.00046 -0.00046 0.01770 D11 0.00703 0.00002 0.00000 -0.00297 -0.00297 0.00407 D12 -2.15413 0.00004 0.00000 -0.00357 -0.00357 -2.15770 D13 2.09996 0.00003 0.00000 -0.00339 -0.00339 2.09657 D14 -1.15260 0.00007 0.00000 -0.00264 -0.00264 -1.15524 D15 2.16952 -0.00004 0.00000 -0.00297 -0.00297 2.16655 D16 0.00836 -0.00002 0.00000 -0.00357 -0.00357 0.00479 D17 -2.02073 -0.00003 0.00000 -0.00339 -0.00339 -2.02412 D18 1.00989 0.00001 0.00000 -0.00265 -0.00265 1.00725 D19 -2.08366 0.00000 0.00000 -0.00262 -0.00262 -2.08628 D20 2.03836 0.00002 0.00000 -0.00322 -0.00322 2.03515 D21 0.00927 0.00001 0.00000 -0.00304 -0.00304 0.00623 D22 3.03990 0.00006 0.00000 -0.00229 -0.00229 3.03760 D23 0.55777 -0.00004 0.00000 0.00207 0.00207 0.55984 D24 -2.96619 0.00001 0.00000 0.00180 0.00180 -2.96438 D25 -1.19891 0.00009 0.00000 0.00199 0.00199 -1.19692 D26 2.71763 -0.00007 0.00000 0.00251 0.00251 2.72014 D27 -0.80633 -0.00003 0.00000 0.00224 0.00225 -0.80409 D28 0.96095 0.00006 0.00000 0.00243 0.00243 0.96338 D29 -1.55011 -0.00006 0.00000 0.00277 0.00277 -1.54734 D30 1.20912 -0.00002 0.00000 0.00250 0.00250 1.21162 D31 2.97640 0.00007 0.00000 0.00269 0.00269 2.97908 D32 2.18236 -0.00010 0.00000 -0.00036 -0.00036 2.18199 D33 -1.34160 -0.00006 0.00000 -0.00063 -0.00063 -1.34223 D34 0.42568 0.00003 0.00000 -0.00044 -0.00044 0.42523 D35 2.44474 0.00001 0.00000 0.00068 0.00068 2.44543 D36 0.95393 0.00003 0.00000 0.00217 0.00217 0.95611 D37 0.52258 0.00000 0.00000 -0.00007 -0.00007 0.52251 D38 -0.96823 0.00003 0.00000 0.00142 0.00142 -0.96681 D39 -1.99664 0.00001 0.00000 0.00253 0.00253 -1.99411 D40 2.79573 0.00004 0.00000 0.00402 0.00402 2.79975 D41 -0.89277 0.00008 0.00000 0.00108 0.00108 -0.89169 D42 -2.38358 0.00010 0.00000 0.00258 0.00258 -2.38100 D43 -0.58718 0.00000 0.00000 -0.00023 -0.00023 -0.58741 D44 2.72325 0.00004 0.00000 -0.00031 -0.00031 2.72295 D45 2.95082 -0.00005 0.00000 0.00004 0.00004 2.95087 D46 -0.02192 -0.00001 0.00000 -0.00004 -0.00004 -0.02196 D47 1.14711 -0.00004 0.00000 -0.00006 -0.00006 1.14705 D48 -1.82564 0.00000 0.00000 -0.00014 -0.00014 -1.82577 D49 1.35308 0.00006 0.00000 -0.00020 -0.00020 1.35288 D50 -2.17093 0.00012 0.00000 -0.00038 -0.00038 -2.17131 D51 -0.37820 0.00000 0.00000 -0.00037 -0.00037 -0.37858 D52 1.10857 -0.00002 0.00000 0.00173 0.00173 1.11030 D53 3.05701 -0.00005 0.00000 0.00155 0.00155 3.05856 D54 -1.11817 -0.00005 0.00000 0.00178 0.00178 -1.11639 D55 -1.00233 -0.00004 0.00000 0.00149 0.00149 -1.00084 D56 0.94611 -0.00007 0.00000 0.00131 0.00131 0.94742 D57 3.05412 -0.00007 0.00000 0.00153 0.00153 3.05565 D58 -3.12569 0.00000 0.00000 0.00163 0.00163 -3.12406 D59 -1.17725 -0.00004 0.00000 0.00145 0.00145 -1.17580 D60 0.93075 -0.00004 0.00000 0.00167 0.00167 0.93243 D61 -0.00005 0.00004 0.00000 -0.00056 -0.00056 -0.00061 D62 -2.97332 0.00003 0.00000 -0.00053 -0.00053 -2.97385 D63 2.97341 -0.00001 0.00000 -0.00049 -0.00049 2.97292 D64 0.00014 -0.00001 0.00000 -0.00046 -0.00046 -0.00031 D65 -0.68623 -0.00001 0.00000 -0.00024 -0.00024 -0.68647 D66 0.82257 -0.00009 0.00000 0.00123 0.00123 0.82380 D67 -0.00716 0.00003 0.00000 0.00034 0.00034 -0.00682 D68 -2.68409 -0.00006 0.00000 0.00083 0.00083 -2.68326 D69 3.12257 0.00008 0.00000 0.00061 0.00061 3.12318 D70 0.44563 -0.00001 0.00000 0.00110 0.00110 0.44673 D71 0.01001 -0.00002 0.00000 0.00002 0.00002 0.01003 D72 -3.12219 -0.00006 0.00000 -0.00019 -0.00019 -3.12238 D73 1.86778 -0.00017 0.00000 -0.00145 -0.00145 1.86633 D74 0.00153 -0.00002 0.00000 -0.00054 -0.00054 0.00099 D75 -2.64772 -0.00009 0.00000 -0.00098 -0.00098 -2.64870 D76 -1.77203 -0.00009 0.00000 -0.00215 -0.00215 -1.77418 D77 2.64491 0.00006 0.00000 -0.00124 -0.00124 2.64367 D78 -0.00434 -0.00001 0.00000 -0.00168 -0.00168 -0.00602 D79 -1.95100 0.00014 0.00000 0.00064 0.00064 -1.95036 D80 1.20209 0.00005 0.00000 0.00026 0.00026 1.20235 D81 0.00456 0.00001 0.00000 0.00057 0.00057 0.00514 D82 -3.12553 -0.00007 0.00000 0.00020 0.00020 -3.12533 D83 2.68681 0.00008 0.00000 0.00084 0.00084 2.68765 D84 -0.44329 0.00000 0.00000 0.00046 0.00046 -0.44282 D85 0.53265 0.00002 0.00000 -0.00048 -0.00048 0.53217 D86 -0.36381 0.00001 0.00000 -0.00034 -0.00034 -0.36415 D87 -1.39947 0.00004 0.00000 -0.00096 -0.00096 -1.40043 D88 -2.29592 0.00004 0.00000 -0.00082 -0.00082 -2.29675 D89 2.29465 -0.00005 0.00000 -0.00140 -0.00140 2.29325 D90 1.39820 -0.00005 0.00000 -0.00126 -0.00126 1.39694 D91 -0.00905 0.00001 0.00000 -0.00036 -0.00036 -0.00941 D92 3.12344 0.00007 0.00000 -0.00006 -0.00006 3.12338 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.006251 0.001800 NO RMS Displacement 0.001551 0.001200 NO Predicted change in Energy=-5.763289D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512883 -1.015305 2.101937 2 6 0 0.769936 -0.511640 2.670246 3 6 0 0.789003 0.995603 2.889011 4 6 0 -0.480937 1.669857 2.496895 5 6 0 -1.694565 0.999204 2.629848 6 6 0 -1.711132 -0.383119 2.426947 7 1 0 1.654195 1.451770 2.338346 8 1 0 1.628232 -0.814741 2.013703 9 1 0 0.927213 -1.029069 3.658094 10 1 0 -0.517807 -2.064577 1.763955 11 1 0 -0.460884 2.771708 2.470987 12 1 0 -2.637700 1.557518 2.730580 13 1 0 -2.667368 -0.924699 2.366533 14 1 0 0.962086 1.206159 3.981775 15 6 0 -1.541885 -0.407342 -0.468753 16 6 0 -0.239262 -0.079570 0.174786 17 6 0 -0.219756 1.314236 0.377269 18 6 0 -1.510214 1.847805 -0.139522 19 8 0 -2.283599 0.778977 -0.634484 20 1 0 0.632826 -0.719506 0.017526 21 1 0 0.670068 1.947828 0.410410 22 8 0 -2.006974 2.959159 -0.228272 23 8 0 -2.067931 -1.432888 -0.870357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490730 0.000000 3 C 2.521536 1.523156 0.000000 4 C 2.714242 2.520648 1.490342 0.000000 5 C 2.394433 2.891029 2.497056 1.392963 0.000000 6 C 1.393231 2.496280 2.892240 2.394365 1.397232 7 H 3.292199 2.178773 1.122443 2.152089 3.391752 8 H 2.152297 1.122314 2.178948 3.294738 3.835493 9 H 2.120304 1.126194 2.170227 3.258139 3.470576 10 H 1.102374 2.211619 3.512578 3.805859 3.394302 11 H 3.805308 3.512122 2.211676 1.102337 2.165405 12 H 3.395506 3.987110 3.476082 2.172293 1.100621 13 H 2.172562 3.475330 3.988363 3.395468 2.171885 14 H 3.262549 2.169761 1.126243 2.121838 2.988031 15 C 2.834945 3.899834 4.321560 3.772988 3.406320 16 C 2.159718 2.726258 3.095213 2.917378 3.051064 17 C 2.913274 3.093712 2.725430 2.165063 2.710797 18 C 3.770438 4.319821 3.896749 2.835801 2.902330 19 O 3.720602 4.680919 4.680045 3.721397 3.324353 20 H 2.396856 2.664382 3.348346 3.618950 3.898069 21 H 3.611204 3.341528 2.657883 2.399062 3.378947 22 O 4.843402 5.306513 4.624986 3.378997 3.479637 23 O 3.380397 4.630125 5.309660 4.846026 4.278541 6 7 8 9 10 6 C 0.000000 7 H 3.834070 0.000000 8 H 3.392406 2.289791 0.000000 9 H 2.982254 2.902551 1.800385 0.000000 10 H 2.165845 4.172795 2.495986 2.597715 0.000000 11 H 3.393817 2.496675 4.175659 4.216864 4.888025 12 H 2.171818 4.311078 4.933528 4.501036 4.306726 13 H 1.100611 4.931968 4.311468 3.820999 2.506598 14 H 3.476980 1.800055 2.898464 2.258811 4.219777 15 C 2.900743 4.642309 4.046999 4.849109 2.963132 16 C 2.707540 3.257480 2.722062 3.794159 2.557987 17 C 3.050639 2.715959 3.259681 4.191709 3.664438 18 C 3.406486 4.038583 4.644929 5.351573 4.462603 19 O 3.324235 4.979617 4.985504 5.657258 4.117806 20 H 3.378255 3.338240 2.232628 3.665547 2.486602 21 H 3.894849 2.220702 3.334728 4.413104 4.398013 22 O 4.278847 4.718464 5.699429 6.294383 5.605757 23 O 3.478726 5.698355 4.728798 5.444339 3.121140 11 12 13 14 15 11 H 0.000000 12 H 2.506028 0.000000 13 H 4.306148 2.508947 0.000000 14 H 2.599667 3.827193 4.508048 0.000000 15 C 4.462847 3.911166 3.094062 5.355414 0.000000 16 C 3.667621 3.868417 3.378416 4.193984 1.489431 17 C 2.562425 3.382856 3.867920 3.794851 2.329723 18 C 2.961325 3.097253 3.912300 4.848614 2.279273 19 O 4.115485 3.472055 3.472159 5.659222 1.408886 20 H 4.405026 4.820980 4.056010 4.419487 2.250174 21 H 2.490745 4.059170 4.818330 3.659234 3.348506 22 O 3.116333 3.334249 4.717360 5.441766 3.406974 23 O 5.605873 4.715285 3.330922 6.299901 1.220555 16 17 18 19 20 16 C 0.000000 17 C 1.408572 0.000000 18 C 2.329997 1.488976 0.000000 19 O 2.360368 2.359999 1.409080 0.000000 20 H 1.093062 2.234372 3.347890 3.343067 0.000000 21 H 2.234444 1.092851 2.250791 3.343974 2.696370 22 O 3.538522 2.503318 1.220555 2.234888 4.534482 23 O 2.503563 3.538222 3.407069 2.234837 2.931099 21 22 23 21 H 0.000000 22 O 2.932108 0.000000 23 O 4.535002 4.439152 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 -1.303866 1.358258 0.294044 2 6 0 -2.400177 0.762172 -0.521468 3 6 0 -2.400441 -0.760984 -0.521113 4 6 0 -1.307619 -1.355977 0.299158 5 6 0 -0.855405 -0.696045 1.439483 6 6 0 -0.853762 0.701185 1.437177 7 1 0 -2.344836 -1.144382 -1.574580 8 1 0 -2.349501 1.145405 -1.575107 9 1 0 -3.375555 1.130613 -0.095790 10 1 0 -1.153046 2.445122 0.188178 11 1 0 -1.155858 -2.442896 0.195612 12 1 0 -0.363831 -1.251083 2.252904 13 1 0 -0.361174 1.257859 2.248853 14 1 0 -3.378850 -1.128189 -0.101233 15 6 0 1.471365 1.138142 -0.241265 16 6 0 0.279140 0.705083 -1.021947 17 6 0 0.277743 -0.703488 -1.023105 18 6 0 1.467692 -1.141127 -0.242373 19 8 0 2.158074 -0.002706 0.219012 20 1 0 -0.137656 1.349894 -1.799948 21 1 0 -0.144788 -1.346467 -1.799230 22 8 0 1.949528 -2.221919 0.056756 23 8 0 1.957033 2.217226 0.057833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573353 0.8561333 0.6499587 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 468.4662743005 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000323 -0.000083 0.000071 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) = -0.514992615606E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065592 0.000021404 0.000000510 2 6 -0.000030100 -0.000052233 0.000112337 3 6 0.000143282 -0.000266514 0.000188922 4 6 0.000025469 0.000103466 -0.000239339 5 6 0.000041333 -0.000114309 -0.000084990 6 6 -0.000024889 0.000098178 -0.000093132 7 1 -0.000011396 -0.000010004 -0.000048208 8 1 0.000006017 0.000065518 -0.000092439 9 1 -0.000009199 0.000053050 0.000011518 10 1 -0.000005017 -0.000000597 0.000011436 11 1 0.000037742 0.000010654 0.000056479 12 1 0.000005564 0.000002050 -0.000023698 13 1 0.000006408 0.000007958 -0.000024599 14 1 -0.000167429 0.000033122 -0.000056805 15 6 -0.000038867 -0.000015086 0.000061765 16 6 0.000039137 0.000022400 -0.000080116 17 6 -0.000049000 -0.000008473 0.000236054 18 6 0.000015438 -0.000033899 0.000025578 19 8 0.000016740 -0.000003046 0.000033240 20 1 -0.000005648 -0.000026795 0.000022521 21 1 -0.000029074 0.000105473 -0.000112012 22 8 -0.000023323 -0.000011064 0.000031916 23 8 -0.000008780 0.000018749 0.000063063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266514 RMS 0.000078236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312712 RMS 0.000051801 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 24 25 28 29 30 31 32 33 34 35 36 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 --- -0.05317 0.00041 0.00605 0.00940 0.01317 Eigenvalues --- 0.01409 0.01530 0.01615 0.02208 0.02292 Eigenvalues --- 0.02548 0.02873 0.02937 0.03071 0.03392 Eigenvalues --- 0.03581 0.03789 0.04526 0.05157 0.05333 Eigenvalues --- 0.06083 0.06698 0.07418 0.08253 0.08983 Eigenvalues --- 0.09581 0.09986 0.10557 0.11232 0.11287 Eigenvalues --- 0.12315 0.13332 0.13715 0.16074 0.17199 Eigenvalues --- 0.18213 0.19257 0.23769 0.25466 0.28055 Eigenvalues --- 0.29299 0.30345 0.30963 0.32287 0.33995 Eigenvalues --- 0.35004 0.35445 0.35924 0.36509 0.36849 Eigenvalues --- 0.37710 0.39085 0.41708 0.41873 0.47465 Eigenvalues --- 0.49624 0.53045 0.69917 0.76722 0.82693 Eigenvalues --- 1.18252 1.20128 1.53701 Eigenvectors required to have negative eigenvalues: R13 D77 D7 D68 D70 1 -0.36594 -0.26332 0.23526 0.23322 0.21931 D1 D76 D23 D75 D8 1 -0.19800 -0.18831 0.18003 0.17805 0.16942 RFO step: Lambda0=7.951226788D-09 Lambda=-2.54970733D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00566667 RMS(Int)= 0.00002109 Iteration 2 RMS(Cart)= 0.00002719 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81707 -0.00005 0.00000 -0.00043 -0.00043 2.81664 R2 2.63283 -0.00001 0.00000 0.00012 0.00012 2.63295 R3 2.08318 0.00000 0.00000 -0.00002 -0.00002 2.08316 R4 2.87835 -0.00010 0.00000 -0.00119 -0.00120 2.87715 R5 2.12087 0.00004 0.00000 0.00073 0.00073 2.12160 R6 2.12820 -0.00002 0.00000 -0.00052 -0.00052 2.12768 R7 2.81634 -0.00001 0.00000 0.00054 0.00052 2.81686 R8 2.12111 0.00001 0.00000 0.00013 0.00013 2.12124 R9 2.12829 -0.00007 0.00000 -0.00082 -0.00082 2.12748 R10 5.02267 0.00005 0.00000 0.00025 0.00024 5.02292 R11 2.63232 -0.00003 0.00000 0.00014 0.00014 2.63246 R12 2.08312 0.00000 0.00000 0.00010 0.00010 2.08321 R13 4.09138 -0.00031 0.00000 0.00097 0.00097 4.09235 R14 2.64039 -0.00008 0.00000 -0.00019 -0.00019 2.64020 R15 2.07987 -0.00001 0.00000 0.00002 0.00002 2.07990 R16 2.07985 -0.00001 0.00000 0.00007 0.00007 2.07992 R17 4.70683 -0.00001 0.00000 0.00158 0.00159 4.70842 R18 2.81462 -0.00002 0.00000 0.00015 0.00015 2.81477 R19 2.66241 -0.00002 0.00000 -0.00014 -0.00014 2.66227 R20 2.30651 -0.00003 0.00000 -0.00002 -0.00002 2.30649 R21 2.66182 0.00000 0.00000 0.00011 0.00011 2.66192 R22 2.06559 0.00001 0.00000 0.00009 0.00009 2.06568 R23 2.81376 -0.00004 0.00000 -0.00010 -0.00010 2.81366 R24 2.06519 0.00010 0.00000 0.00041 0.00041 2.06560 R25 2.66278 -0.00002 0.00000 0.00019 0.00019 2.66297 R26 2.30651 0.00000 0.00000 0.00003 0.00003 2.30654 A1 2.09193 0.00002 0.00000 0.00088 0.00087 2.09280 A2 2.02898 0.00000 0.00000 -0.00020 -0.00020 2.02878 A3 2.09391 -0.00001 0.00000 -0.00055 -0.00054 2.09336 A4 1.98216 -0.00001 0.00000 0.00014 0.00011 1.98227 A5 1.92179 -0.00002 0.00000 -0.00064 -0.00063 1.92116 A6 1.87480 0.00006 0.00000 0.00209 0.00210 1.87690 A7 1.91951 -0.00003 0.00000 -0.00081 -0.00080 1.91871 A8 1.90384 -0.00003 0.00000 -0.00121 -0.00121 1.90263 A9 1.85693 0.00004 0.00000 0.00052 0.00051 1.85744 A10 1.98148 0.00002 0.00000 0.00049 0.00047 1.98195 A11 1.91915 -0.00004 0.00000 -0.00016 -0.00014 1.91900 A12 1.90316 0.00002 0.00000 0.00054 0.00054 1.90370 A13 1.79263 -0.00003 0.00000 -0.00774 -0.00774 1.78489 A14 1.92184 -0.00001 0.00000 -0.00028 -0.00030 1.92154 A15 1.87723 -0.00001 0.00000 -0.00041 -0.00040 1.87683 A16 1.10898 -0.00004 0.00000 0.00025 0.00026 1.10924 A17 1.85623 0.00002 0.00000 -0.00020 -0.00021 1.85602 A18 0.96598 0.00003 0.00000 0.00441 0.00443 0.97041 A19 2.57684 0.00001 0.00000 0.00753 0.00753 2.58438 A20 2.09379 -0.00001 0.00000 -0.00207 -0.00208 2.09171 A21 2.02963 0.00002 0.00000 0.00040 0.00040 2.03003 A22 1.65136 0.00003 0.00000 0.00150 0.00150 1.65286 A23 2.09363 0.00000 0.00000 0.00137 0.00138 2.09501 A24 1.69055 -0.00012 0.00000 0.00066 0.00067 1.69122 A25 1.71023 0.00006 0.00000 -0.00146 -0.00146 1.70877 A26 2.06325 0.00001 0.00000 -0.00031 -0.00032 2.06293 A27 2.10725 -0.00001 0.00000 0.00030 0.00030 2.10755 A28 2.10017 0.00000 0.00000 0.00007 0.00007 2.10024 A29 2.06303 -0.00001 0.00000 0.00051 0.00051 2.06353 A30 2.10731 0.00000 0.00000 -0.00036 -0.00036 2.10695 A31 2.10029 0.00001 0.00000 -0.00023 -0.00022 2.10007 A32 1.26303 -0.00003 0.00000 -0.00022 -0.00022 1.26282 A33 1.90281 0.00000 0.00000 -0.00016 -0.00016 1.90265 A34 2.35182 0.00000 0.00000 0.00006 0.00006 2.35188 A35 2.02851 0.00000 0.00000 0.00010 0.00010 2.02861 A36 1.86709 -0.00001 0.00000 0.00011 0.00011 1.86720 A37 2.10223 0.00002 0.00000 0.00001 0.00001 2.10224 A38 2.20055 0.00003 0.00000 -0.00005 -0.00005 2.20050 A39 1.87716 -0.00007 0.00000 0.00101 0.00101 1.87818 A40 1.74811 -0.00010 0.00000 -0.00361 -0.00361 1.74450 A41 1.54410 0.00009 0.00000 -0.00003 -0.00003 1.54407 A42 1.86784 0.00001 0.00000 -0.00004 -0.00004 1.86780 A43 2.20101 0.00002 0.00000 0.00027 0.00027 2.20128 A44 2.10416 0.00000 0.00000 0.00097 0.00097 2.10514 A45 1.90264 -0.00001 0.00000 -0.00006 -0.00006 1.90258 A46 2.35217 0.00002 0.00000 0.00031 0.00031 2.35248 A47 2.02833 -0.00001 0.00000 -0.00025 -0.00025 2.02808 A48 1.88434 0.00001 0.00000 0.00016 0.00016 1.88450 A49 0.88580 0.00000 0.00000 0.00008 0.00008 0.88589 A50 1.42731 -0.00013 0.00000 0.00209 0.00208 1.42939 A51 1.41735 -0.00010 0.00000 -0.00159 -0.00160 1.41575 D1 -0.56627 0.00000 0.00000 0.00909 0.00910 -0.55717 D2 -2.72752 0.00007 0.00000 0.01055 0.01056 -2.71696 D3 1.54050 0.00000 0.00000 0.00911 0.00911 1.54962 D4 2.96401 -0.00002 0.00000 0.00888 0.00888 2.97289 D5 0.80276 0.00005 0.00000 0.01034 0.01034 0.81310 D6 -1.21240 -0.00002 0.00000 0.00890 0.00890 -1.20351 D7 0.58995 -0.00003 0.00000 -0.00097 -0.00097 0.58898 D8 -2.72071 -0.00002 0.00000 -0.00149 -0.00149 -2.72220 D9 -2.95483 -0.00001 0.00000 -0.00065 -0.00065 -2.95549 D10 0.01770 0.00000 0.00000 -0.00118 -0.00118 0.01652 D11 0.00407 0.00002 0.00000 -0.01257 -0.01257 -0.00851 D12 -2.15770 0.00005 0.00000 -0.01243 -0.01242 -2.17012 D13 2.09657 0.00004 0.00000 -0.01240 -0.01239 2.08418 D14 -1.15524 0.00007 0.00000 -0.00995 -0.00995 -1.16519 D15 2.16655 -0.00004 0.00000 -0.01393 -0.01394 2.15261 D16 0.00479 0.00000 0.00000 -0.01379 -0.01379 -0.00900 D17 -2.02412 -0.00002 0.00000 -0.01376 -0.01376 -2.03788 D18 1.00725 0.00002 0.00000 -0.01132 -0.01132 0.99593 D19 -2.08628 -0.00002 0.00000 -0.01446 -0.01447 -2.10075 D20 2.03515 0.00001 0.00000 -0.01433 -0.01432 2.02083 D21 0.00623 0.00000 0.00000 -0.01430 -0.01429 -0.00806 D22 3.03760 0.00003 0.00000 -0.01185 -0.01184 3.02576 D23 0.55984 -0.00003 0.00000 0.00972 0.00972 0.56956 D24 -2.96438 0.00001 0.00000 0.00922 0.00923 -2.95515 D25 -1.19692 0.00010 0.00000 0.00843 0.00843 -1.18849 D26 2.72014 -0.00007 0.00000 0.00964 0.00965 2.72979 D27 -0.80409 -0.00003 0.00000 0.00915 0.00916 -0.79492 D28 0.96338 0.00005 0.00000 0.00836 0.00837 0.97174 D29 -1.54734 -0.00006 0.00000 0.00902 0.00902 -1.53832 D30 1.21162 -0.00003 0.00000 0.00853 0.00853 1.22016 D31 2.97908 0.00006 0.00000 0.00774 0.00774 2.98682 D32 2.18199 -0.00008 0.00000 0.00038 0.00038 2.18237 D33 -1.34223 -0.00005 0.00000 -0.00011 -0.00011 -1.34234 D34 0.42523 0.00004 0.00000 -0.00090 -0.00091 0.42433 D35 2.44543 0.00003 0.00000 0.00372 0.00371 2.44914 D36 0.95611 0.00005 0.00000 0.00747 0.00746 0.96357 D37 0.52251 0.00000 0.00000 -0.00031 -0.00031 0.52220 D38 -0.96681 0.00002 0.00000 0.00344 0.00344 -0.96337 D39 -1.99411 0.00000 0.00000 0.00877 0.00875 -1.98537 D40 2.79975 0.00003 0.00000 0.01252 0.01250 2.81225 D41 -0.89169 0.00009 0.00000 0.00578 0.00579 -0.88590 D42 -2.38100 0.00011 0.00000 0.00952 0.00954 -2.37147 D43 -0.58741 0.00000 0.00000 -0.00153 -0.00152 -0.58894 D44 2.72295 0.00004 0.00000 -0.00187 -0.00187 2.72108 D45 2.95087 -0.00004 0.00000 -0.00077 -0.00077 2.95010 D46 -0.02196 -0.00001 0.00000 -0.00111 -0.00111 -0.02307 D47 1.14705 -0.00004 0.00000 0.00018 0.00019 1.14724 D48 -1.82577 0.00000 0.00000 -0.00016 -0.00016 -1.82593 D49 1.35288 0.00006 0.00000 -0.00029 -0.00029 1.35258 D50 -2.17131 0.00009 0.00000 -0.00158 -0.00159 -2.17290 D51 -0.37858 -0.00002 0.00000 -0.00133 -0.00132 -0.37990 D52 1.11030 -0.00003 0.00000 0.00462 0.00462 1.11492 D53 3.05856 -0.00008 0.00000 0.00341 0.00341 3.06197 D54 -1.11639 -0.00007 0.00000 0.00412 0.00412 -1.11227 D55 -1.00084 -0.00001 0.00000 0.00634 0.00634 -0.99449 D56 0.94742 -0.00005 0.00000 0.00513 0.00514 0.95256 D57 3.05565 -0.00005 0.00000 0.00584 0.00585 3.06150 D58 -3.12406 0.00001 0.00000 0.00509 0.00509 -3.11897 D59 -1.17580 -0.00004 0.00000 0.00388 0.00388 -1.17192 D60 0.93243 -0.00003 0.00000 0.00459 0.00459 0.93702 D61 -0.00061 0.00004 0.00000 -0.00243 -0.00243 -0.00304 D62 -2.97385 0.00003 0.00000 -0.00189 -0.00189 -2.97574 D63 2.97292 0.00000 0.00000 -0.00206 -0.00206 2.97086 D64 -0.00031 -0.00001 0.00000 -0.00153 -0.00153 -0.00184 D65 -0.68647 0.00001 0.00000 0.00016 0.00016 -0.68632 D66 0.82380 -0.00009 0.00000 0.00413 0.00414 0.82794 D67 -0.00682 0.00003 0.00000 0.00207 0.00207 -0.00475 D68 -2.68326 -0.00005 0.00000 0.00197 0.00197 -2.68129 D69 3.12318 0.00006 0.00000 0.00237 0.00237 3.12555 D70 0.44673 -0.00001 0.00000 0.00227 0.00227 0.44900 D71 0.01003 -0.00002 0.00000 -0.00113 -0.00113 0.00890 D72 -3.12238 -0.00005 0.00000 -0.00137 -0.00137 -3.12375 D73 1.86633 -0.00015 0.00000 -0.00577 -0.00577 1.86055 D74 0.00099 -0.00002 0.00000 -0.00210 -0.00210 -0.00111 D75 -2.64870 -0.00008 0.00000 -0.00486 -0.00486 -2.65356 D76 -1.77418 -0.00007 0.00000 -0.00564 -0.00564 -1.77982 D77 2.64367 0.00006 0.00000 -0.00197 -0.00197 2.64170 D78 -0.00602 0.00000 0.00000 -0.00473 -0.00473 -0.01075 D79 -1.95036 0.00012 0.00000 0.00185 0.00185 -1.94852 D80 1.20235 0.00005 0.00000 0.00140 0.00140 1.20376 D81 0.00514 0.00000 0.00000 0.00149 0.00149 0.00663 D82 -3.12533 -0.00006 0.00000 0.00105 0.00105 -3.12429 D83 2.68765 0.00007 0.00000 0.00385 0.00385 2.69149 D84 -0.44282 0.00000 0.00000 0.00340 0.00340 -0.43942 D85 0.53217 0.00002 0.00000 -0.00135 -0.00136 0.53081 D86 -0.36415 0.00001 0.00000 -0.00136 -0.00136 -0.36550 D87 -1.40043 0.00004 0.00000 -0.00268 -0.00268 -1.40311 D88 -2.29675 0.00002 0.00000 -0.00269 -0.00268 -2.29943 D89 2.29325 -0.00004 0.00000 -0.00549 -0.00549 2.28776 D90 1.39694 -0.00006 0.00000 -0.00550 -0.00549 1.39144 D91 -0.00941 0.00001 0.00000 -0.00019 -0.00019 -0.00960 D92 3.12338 0.00007 0.00000 0.00017 0.00017 3.12355 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.024356 0.001800 NO RMS Displacement 0.005668 0.001200 NO Predicted change in Energy=-1.287292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510536 -1.015825 2.103158 2 6 0 0.772479 -0.508964 2.667579 3 6 0 0.785763 0.996657 2.893403 4 6 0 -0.482974 1.670056 2.494923 5 6 0 -1.695887 0.997871 2.627442 6 6 0 -1.709630 -0.384835 2.427652 7 1 0 1.653856 1.457631 2.351235 8 1 0 1.628653 -0.804060 2.003996 9 1 0 0.938940 -1.029033 3.652216 10 1 0 -0.514525 -2.066081 1.768275 11 1 0 -0.463069 2.771876 2.465620 12 1 0 -2.640157 1.554736 2.725673 13 1 0 -2.664907 -0.928334 2.368657 14 1 0 0.950086 1.203084 3.987861 15 6 0 -1.547201 -0.406039 -0.466806 16 6 0 -0.241753 -0.082873 0.173514 17 6 0 -0.216660 1.310901 0.376006 18 6 0 -1.505193 1.849485 -0.140230 19 8 0 -2.283773 0.783319 -0.633078 20 1 0 0.627683 -0.725974 0.014155 21 1 0 0.675836 1.940988 0.411229 22 8 0 -1.997592 2.962732 -0.229766 23 8 0 -2.078777 -1.429950 -0.865252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490504 0.000000 3 C 2.520905 1.522521 0.000000 4 C 2.714441 2.520734 1.490620 0.000000 5 C 2.394765 2.892230 2.495862 1.393037 0.000000 6 C 1.393295 2.496765 2.890058 2.394115 1.397133 7 H 3.296076 2.178163 1.122509 2.152165 3.392411 8 H 2.151931 1.122701 2.178094 3.289564 3.832520 9 H 2.121493 1.125918 2.168567 3.262859 3.478622 10 H 1.102361 2.211275 3.512410 3.806275 3.394346 11 H 3.805300 3.511592 2.212234 1.102389 2.166361 12 H 3.395673 3.988523 3.475129 2.172552 1.100634 13 H 2.172431 3.475751 3.985985 3.395350 2.171689 14 H 3.257157 2.169285 1.125812 2.121459 2.982285 15 C 2.837469 3.900753 4.324498 3.770223 3.401095 16 C 2.160132 2.725909 3.101447 2.918884 3.050291 17 C 2.912571 3.088949 2.727799 2.165577 2.712022 18 C 3.772550 4.316696 3.895989 2.832165 2.902003 19 O 3.724013 4.680278 4.680132 3.716660 3.320035 20 H 2.396558 2.666218 3.358946 3.623358 3.898704 21 H 3.607331 3.332074 2.658012 2.399588 3.380257 22 O 4.845904 5.302884 4.622413 3.374760 3.480710 23 O 3.382653 4.632361 5.312392 4.842251 4.270812 6 7 8 9 10 6 C 0.000000 7 H 3.835826 0.000000 8 H 3.391072 2.288331 0.000000 9 H 2.988222 2.896058 1.800818 0.000000 10 H 2.165558 4.178308 2.498294 2.595623 0.000000 11 H 3.394139 2.494333 4.168419 4.221439 4.888227 12 H 2.171782 4.311402 4.930262 4.510464 4.306419 13 H 1.100648 4.934050 4.310809 3.826927 2.505807 14 H 3.468404 1.799619 2.902550 2.257239 4.214153 15 C 2.899090 4.654180 4.043431 4.851326 2.969469 16 C 2.706840 3.272454 2.714627 3.793497 2.559449 17 C 3.051841 2.724314 3.244779 4.188585 3.664852 18 C 3.409986 4.042344 4.632495 5.351850 4.467155 19 O 3.326002 4.986556 4.978053 5.659879 4.125022 20 H 3.377036 3.359034 2.228791 3.663907 2.485450 21 H 3.894337 2.225709 3.313617 4.403889 4.394898 22 O 4.283807 4.718047 5.685778 6.295013 5.610759 23 O 3.474443 5.711083 4.729626 5.447464 3.128420 11 12 13 14 15 11 H 0.000000 12 H 2.507742 0.000000 13 H 4.306860 2.508728 0.000000 14 H 2.602947 3.821861 4.498104 0.000000 15 C 4.457983 3.902706 3.092234 5.354417 0.000000 16 C 3.667741 3.866216 3.377148 4.198024 1.489510 17 C 2.561572 3.384336 3.870238 3.797158 2.329926 18 C 2.954198 3.096517 3.918639 4.846377 2.279431 19 O 4.107463 3.464578 3.476411 5.655716 1.408813 20 H 4.408443 4.820036 4.052872 4.428944 2.250289 21 H 2.491586 4.062222 4.819242 3.662241 3.349832 22 O 3.107458 3.336159 4.726257 5.438156 3.407002 23 O 5.600051 4.703004 3.324656 6.297586 1.220544 16 17 18 19 20 16 C 0.000000 17 C 1.408630 0.000000 18 C 2.329963 1.488923 0.000000 19 O 2.360238 2.359989 1.409183 0.000000 20 H 1.093111 2.234437 3.347534 3.342670 0.000000 21 H 2.234836 1.093069 2.251526 3.345155 2.696789 22 O 3.538547 2.503443 1.220570 2.234816 4.534106 23 O 2.503659 3.538427 3.407250 2.234835 2.931529 21 22 23 21 H 0.000000 22 O 2.932926 0.000000 23 O 4.536576 4.439155 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 -1.306928 1.359521 0.287586 2 6 0 -2.399534 0.756910 -0.527690 3 6 0 -2.401816 -0.765534 -0.512616 4 6 0 -1.303810 -1.354861 0.305323 5 6 0 -0.851913 -0.688597 1.442175 6 6 0 -0.855337 0.708506 1.433673 7 1 0 -2.354297 -1.159039 -1.562817 8 1 0 -2.341370 1.129145 -1.585290 9 1 0 -3.377600 1.129306 -0.112479 10 1 0 -1.160059 2.446578 0.178328 11 1 0 -1.148462 -2.441566 0.204322 12 1 0 -0.357233 -1.238310 2.257345 13 1 0 -0.364821 1.270365 2.243077 14 1 0 -3.377124 -1.127733 -0.082454 15 6 0 1.472019 1.137324 -0.240918 16 6 0 0.280436 0.705398 -1.023356 17 6 0 0.276952 -0.703228 -1.023695 18 6 0 1.466564 -1.142100 -0.243240 19 8 0 2.157693 -0.004277 0.218814 20 1 0 -0.134240 1.350351 -1.802440 21 1 0 -0.149003 -1.346395 -1.798097 22 8 0 1.947754 -2.223229 0.055772 23 8 0 1.957603 2.215913 0.060046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573848 0.8563315 0.6500729 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 468.4815784711 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001175 -0.000084 -0.000065 Ang= 0.14 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) = -0.514975083688E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221356 -0.000038650 0.000162301 2 6 0.000249982 -0.000187933 -0.000124152 3 6 0.000118141 0.000407663 -0.000240392 4 6 0.000095085 -0.000084584 -0.000064933 5 6 0.000128152 0.000164500 -0.000089048 6 6 0.000012707 -0.000121961 -0.000168808 7 1 -0.000026291 -0.000008913 -0.000072144 8 1 -0.000101368 -0.000004453 0.000074078 9 1 -0.000071286 -0.000177426 0.000056480 10 1 0.000017115 0.000002942 -0.000053873 11 1 -0.000025247 -0.000080933 0.000107131 12 1 0.000020295 0.000000205 -0.000038223 13 1 0.000011280 0.000004857 -0.000024652 14 1 -0.000147338 0.000088562 0.000220963 15 6 0.000047322 0.000047155 0.000067453 16 6 0.000143645 0.000163152 -0.000014432 17 6 -0.000032004 -0.000085838 0.000194647 18 6 -0.000000539 -0.000078054 0.000021774 19 8 -0.000003829 0.000033833 0.000036920 20 1 -0.000048150 -0.000027388 0.000032509 21 1 -0.000182913 -0.000013694 -0.000163533 22 8 0.000017432 -0.000021192 0.000040469 23 8 -0.000000834 0.000018153 0.000039463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407663 RMS 0.000113468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428443 RMS 0.000070134 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 24 25 28 29 30 31 32 33 34 35 36 37 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 --- -0.05360 0.00086 0.00640 0.01073 0.01315 Eigenvalues --- 0.01412 0.01496 0.01604 0.02208 0.02291 Eigenvalues --- 0.02524 0.02852 0.02965 0.03059 0.03400 Eigenvalues --- 0.03579 0.03788 0.04535 0.05160 0.05306 Eigenvalues --- 0.06093 0.06686 0.07420 0.08252 0.09001 Eigenvalues --- 0.09585 0.09992 0.10560 0.11221 0.11270 Eigenvalues --- 0.12224 0.13287 0.13695 0.16080 0.17200 Eigenvalues --- 0.18222 0.19257 0.23565 0.25452 0.28112 Eigenvalues --- 0.29301 0.30355 0.30957 0.32218 0.33998 Eigenvalues --- 0.34985 0.35396 0.35926 0.36510 0.36848 Eigenvalues --- 0.37691 0.39010 0.41707 0.41855 0.47441 Eigenvalues --- 0.49629 0.52988 0.69901 0.76690 0.82684 Eigenvalues --- 1.18248 1.20129 1.53268 Eigenvectors required to have negative eigenvalues: R13 D77 D7 D68 D70 1 -0.36578 -0.26154 0.23530 0.23207 0.21762 D1 D76 D75 D23 D8 1 -0.19947 -0.18619 0.18165 0.18032 0.16944 RFO step: Lambda0=5.811188623D-08 Lambda=-5.01879435D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00343637 RMS(Int)= 0.00000830 Iteration 2 RMS(Cart)= 0.00001047 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81664 0.00011 0.00000 0.00038 0.00038 2.81703 R2 2.63295 -0.00013 0.00000 -0.00008 -0.00008 2.63286 R3 2.08316 0.00001 0.00000 0.00004 0.00004 2.08320 R4 2.87715 0.00043 0.00000 0.00110 0.00110 2.87825 R5 2.12160 -0.00012 0.00000 -0.00064 -0.00064 2.12096 R6 2.12768 0.00012 0.00000 0.00045 0.00045 2.12813 R7 2.81686 -0.00015 0.00000 -0.00045 -0.00045 2.81641 R8 2.12124 0.00001 0.00000 -0.00015 -0.00015 2.12109 R9 2.12748 0.00021 0.00000 0.00069 0.00069 2.12816 R10 5.02292 -0.00002 0.00000 0.00012 0.00012 5.02303 R11 2.63246 -0.00012 0.00000 -0.00009 -0.00009 2.63237 R12 2.08321 -0.00008 0.00000 -0.00009 -0.00009 2.08312 R13 4.09235 -0.00027 0.00000 -0.00078 -0.00078 4.09157 R14 2.64020 0.00010 0.00000 0.00011 0.00011 2.64031 R15 2.07990 -0.00002 0.00000 -0.00002 -0.00002 2.07988 R16 2.07992 -0.00001 0.00000 -0.00005 -0.00005 2.07987 R17 4.70842 0.00001 0.00000 -0.00007 -0.00007 4.70835 R18 2.81477 -0.00006 0.00000 -0.00007 -0.00007 2.81469 R19 2.66227 -0.00001 0.00000 0.00010 0.00010 2.66237 R20 2.30649 -0.00003 0.00000 0.00002 0.00002 2.30651 R21 2.66192 -0.00019 0.00000 -0.00013 -0.00013 2.66180 R22 2.06568 -0.00003 0.00000 -0.00008 -0.00008 2.06561 R23 2.81366 -0.00009 0.00000 0.00001 0.00001 2.81367 R24 2.06560 -0.00007 0.00000 -0.00038 -0.00038 2.06522 R25 2.66297 -0.00008 0.00000 -0.00013 -0.00013 2.66284 R26 2.30654 -0.00003 0.00000 -0.00001 -0.00001 2.30653 A1 2.09280 0.00004 0.00000 -0.00050 -0.00051 2.09229 A2 2.02878 -0.00002 0.00000 0.00006 0.00006 2.02884 A3 2.09336 0.00000 0.00000 0.00036 0.00036 2.09373 A4 1.98227 -0.00007 0.00000 0.00000 -0.00001 1.98226 A5 1.92116 -0.00001 0.00000 0.00041 0.00042 1.92158 A6 1.87690 -0.00006 0.00000 -0.00194 -0.00193 1.87497 A7 1.91871 0.00004 0.00000 0.00059 0.00059 1.91930 A8 1.90263 0.00013 0.00000 0.00104 0.00104 1.90367 A9 1.85744 -0.00003 0.00000 -0.00016 -0.00016 1.85728 A10 1.98195 -0.00005 0.00000 -0.00051 -0.00052 1.98143 A11 1.91900 0.00001 0.00000 0.00014 0.00014 1.91915 A12 1.90370 0.00003 0.00000 -0.00042 -0.00042 1.90328 A13 1.78489 -0.00004 0.00000 0.00469 0.00468 1.78957 A14 1.92154 0.00001 0.00000 0.00026 0.00026 1.92180 A15 1.87683 -0.00002 0.00000 0.00027 0.00027 1.87710 A16 1.10924 -0.00001 0.00000 -0.00002 -0.00001 1.10923 A17 1.85602 0.00002 0.00000 0.00031 0.00031 1.85632 A18 0.97041 0.00003 0.00000 -0.00285 -0.00285 0.96757 A19 2.58438 0.00002 0.00000 -0.00446 -0.00446 2.57992 A20 2.09171 0.00006 0.00000 0.00152 0.00151 2.09322 A21 2.03003 0.00002 0.00000 -0.00007 -0.00007 2.02996 A22 1.65286 0.00001 0.00000 -0.00094 -0.00094 1.65192 A23 2.09501 -0.00006 0.00000 -0.00119 -0.00119 2.09382 A24 1.69122 -0.00009 0.00000 -0.00055 -0.00054 1.69067 A25 1.70877 0.00005 0.00000 0.00088 0.00088 1.70964 A26 2.06293 0.00008 0.00000 0.00027 0.00026 2.06320 A27 2.10755 -0.00005 0.00000 -0.00026 -0.00026 2.10730 A28 2.10024 -0.00004 0.00000 -0.00005 -0.00005 2.10018 A29 2.06353 -0.00003 0.00000 -0.00042 -0.00042 2.06311 A30 2.10695 0.00001 0.00000 0.00025 0.00025 2.10721 A31 2.10007 0.00002 0.00000 0.00020 0.00021 2.10027 A32 1.26282 -0.00003 0.00000 0.00004 0.00004 1.26285 A33 1.90265 0.00004 0.00000 0.00015 0.00015 1.90280 A34 2.35188 -0.00002 0.00000 -0.00007 -0.00007 2.35181 A35 2.02861 -0.00002 0.00000 -0.00008 -0.00008 2.02852 A36 1.86720 -0.00005 0.00000 -0.00016 -0.00016 1.86704 A37 2.10224 0.00001 0.00000 -0.00002 -0.00002 2.10222 A38 2.20050 0.00006 0.00000 0.00022 0.00022 2.20072 A39 1.87818 -0.00008 0.00000 -0.00047 -0.00047 1.87771 A40 1.74450 -0.00010 0.00000 0.00145 0.00145 1.74595 A41 1.54407 0.00011 0.00000 0.00046 0.00046 1.54453 A42 1.86780 0.00007 0.00000 0.00012 0.00012 1.86792 A43 2.20128 -0.00002 0.00000 -0.00008 -0.00008 2.20120 A44 2.10514 -0.00003 0.00000 -0.00075 -0.00075 2.10439 A45 1.90258 0.00000 0.00000 0.00001 0.00001 1.90259 A46 2.35248 -0.00002 0.00000 -0.00019 -0.00019 2.35229 A47 2.02808 0.00003 0.00000 0.00017 0.00017 2.02826 A48 1.88450 -0.00006 0.00000 -0.00014 -0.00014 1.88436 A49 0.88589 -0.00004 0.00000 -0.00014 -0.00014 0.88575 A50 1.42939 -0.00013 0.00000 -0.00152 -0.00153 1.42786 A51 1.41575 -0.00010 0.00000 0.00048 0.00048 1.41623 D1 -0.55717 0.00002 0.00000 -0.00589 -0.00589 -0.56306 D2 -2.71696 0.00002 0.00000 -0.00698 -0.00697 -2.72393 D3 1.54962 0.00010 0.00000 -0.00593 -0.00593 1.54368 D4 2.97289 -0.00005 0.00000 -0.00575 -0.00575 2.96715 D5 0.81310 -0.00004 0.00000 -0.00683 -0.00683 0.80627 D6 -1.20351 0.00003 0.00000 -0.00579 -0.00579 -1.20930 D7 0.58898 -0.00004 0.00000 0.00051 0.00051 0.58948 D8 -2.72220 -0.00005 0.00000 0.00077 0.00077 -2.72143 D9 -2.95549 0.00002 0.00000 0.00028 0.00028 -2.95521 D10 0.01652 0.00002 0.00000 0.00054 0.00054 0.01706 D11 -0.00851 0.00003 0.00000 0.00820 0.00819 -0.00031 D12 -2.17012 0.00004 0.00000 0.00812 0.00812 -2.16199 D13 2.08418 -0.00001 0.00000 0.00791 0.00791 2.09209 D14 -1.16519 0.00005 0.00000 0.00645 0.00646 -1.15873 D15 2.15261 -0.00001 0.00000 0.00919 0.00918 2.16180 D16 -0.00900 0.00000 0.00000 0.00911 0.00911 0.00012 D17 -2.03788 -0.00005 0.00000 0.00890 0.00890 -2.02898 D18 0.99593 0.00002 0.00000 0.00745 0.00745 1.00338 D19 -2.10075 0.00005 0.00000 0.00993 0.00992 -2.09082 D20 2.02083 0.00006 0.00000 0.00985 0.00985 2.03068 D21 -0.00806 0.00002 0.00000 0.00964 0.00964 0.00158 D22 3.02576 0.00008 0.00000 0.00818 0.00819 3.03395 D23 0.56956 -0.00006 0.00000 -0.00630 -0.00630 0.56326 D24 -2.95515 -0.00004 0.00000 -0.00588 -0.00588 -2.96103 D25 -1.18849 0.00003 0.00000 -0.00539 -0.00539 -1.19388 D26 2.72979 -0.00007 0.00000 -0.00629 -0.00629 2.72350 D27 -0.79492 -0.00005 0.00000 -0.00587 -0.00587 -0.80079 D28 0.97174 0.00002 0.00000 -0.00538 -0.00538 0.96636 D29 -1.53832 -0.00005 0.00000 -0.00564 -0.00564 -1.54396 D30 1.22016 -0.00003 0.00000 -0.00522 -0.00522 1.21494 D31 2.98682 0.00004 0.00000 -0.00473 -0.00473 2.98209 D32 2.18237 -0.00009 0.00000 -0.00048 -0.00048 2.18189 D33 -1.34234 -0.00006 0.00000 -0.00006 -0.00006 -1.34240 D34 0.42433 0.00000 0.00000 0.00043 0.00043 0.42475 D35 2.44914 -0.00004 0.00000 -0.00260 -0.00260 2.44653 D36 0.96357 -0.00002 0.00000 -0.00446 -0.00446 0.95911 D37 0.52220 0.00000 0.00000 0.00008 0.00008 0.52228 D38 -0.96337 0.00002 0.00000 -0.00178 -0.00178 -0.96515 D39 -1.98537 0.00001 0.00000 -0.00557 -0.00557 -1.99094 D40 2.81225 0.00002 0.00000 -0.00743 -0.00743 2.80482 D41 -0.88590 0.00008 0.00000 -0.00386 -0.00386 -0.88976 D42 -2.37147 0.00009 0.00000 -0.00572 -0.00572 -2.37719 D43 -0.58894 -0.00001 0.00000 0.00084 0.00084 -0.58810 D44 2.72108 0.00003 0.00000 0.00113 0.00113 2.72221 D45 2.95010 -0.00006 0.00000 0.00012 0.00012 2.95022 D46 -0.02307 -0.00001 0.00000 0.00042 0.00042 -0.02265 D47 1.14724 -0.00004 0.00000 -0.00027 -0.00027 1.14697 D48 -1.82593 0.00000 0.00000 0.00003 0.00003 -1.82590 D49 1.35258 0.00006 0.00000 0.00015 0.00015 1.35273 D50 -2.17290 0.00011 0.00000 0.00121 0.00120 -2.17169 D51 -0.37990 0.00002 0.00000 0.00078 0.00078 -0.37912 D52 1.11492 -0.00005 0.00000 -0.00232 -0.00232 1.11260 D53 3.06197 -0.00004 0.00000 -0.00174 -0.00174 3.06023 D54 -1.11227 -0.00005 0.00000 -0.00231 -0.00231 -1.11458 D55 -0.99449 -0.00009 0.00000 -0.00360 -0.00360 -0.99809 D56 0.95256 -0.00008 0.00000 -0.00302 -0.00302 0.94954 D57 3.06150 -0.00010 0.00000 -0.00359 -0.00358 3.05792 D58 -3.11897 -0.00002 0.00000 -0.00244 -0.00244 -3.12141 D59 -1.17192 -0.00001 0.00000 -0.00186 -0.00186 -1.17378 D60 0.93702 -0.00003 0.00000 -0.00243 -0.00243 0.93460 D61 -0.00304 0.00003 0.00000 0.00169 0.00169 -0.00135 D62 -2.97574 0.00003 0.00000 0.00143 0.00143 -2.97431 D63 2.97086 -0.00002 0.00000 0.00138 0.00138 2.97224 D64 -0.00184 -0.00002 0.00000 0.00111 0.00112 -0.00073 D65 -0.68632 0.00001 0.00000 0.00000 0.00000 -0.68631 D66 0.82794 -0.00007 0.00000 -0.00235 -0.00235 0.82559 D67 -0.00475 0.00001 0.00000 -0.00127 -0.00127 -0.00602 D68 -2.68129 -0.00006 0.00000 -0.00142 -0.00142 -2.68272 D69 3.12555 0.00004 0.00000 -0.00131 -0.00131 3.12424 D70 0.44900 -0.00002 0.00000 -0.00146 -0.00146 0.44755 D71 0.00890 -0.00001 0.00000 0.00092 0.00092 0.00982 D72 -3.12375 -0.00004 0.00000 0.00095 0.00095 -3.12280 D73 1.86055 -0.00012 0.00000 0.00257 0.00257 1.86313 D74 -0.00111 0.00000 0.00000 0.00108 0.00108 -0.00003 D75 -2.65356 -0.00004 0.00000 0.00277 0.00277 -2.65079 D76 -1.77982 -0.00007 0.00000 0.00264 0.00264 -1.77718 D77 2.64170 0.00005 0.00000 0.00115 0.00115 2.64284 D78 -0.01075 0.00001 0.00000 0.00284 0.00284 -0.00791 D79 -1.94852 0.00010 0.00000 -0.00066 -0.00066 -1.94918 D80 1.20376 0.00005 0.00000 -0.00029 -0.00029 1.20347 D81 0.00663 -0.00001 0.00000 -0.00056 -0.00056 0.00607 D82 -3.12429 -0.00005 0.00000 -0.00018 -0.00018 -3.12447 D83 2.69149 0.00003 0.00000 -0.00192 -0.00192 2.68957 D84 -0.43942 -0.00001 0.00000 -0.00155 -0.00155 -0.44096 D85 0.53081 0.00000 0.00000 0.00073 0.00073 0.53155 D86 -0.36550 0.00002 0.00000 0.00077 0.00077 -0.36474 D87 -1.40311 0.00001 0.00000 0.00099 0.00099 -1.40212 D88 -2.29943 0.00004 0.00000 0.00103 0.00103 -2.29841 D89 2.28776 -0.00006 0.00000 0.00264 0.00264 2.29040 D90 1.39144 -0.00003 0.00000 0.00267 0.00267 1.39411 D91 -0.00960 0.00001 0.00000 -0.00024 -0.00024 -0.00984 D92 3.12355 0.00005 0.00000 -0.00054 -0.00054 3.12300 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.015437 0.001800 NO RMS Displacement 0.003435 0.001200 NO Predicted change in Energy=-2.479633D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511660 -1.015515 2.102113 2 6 0 0.771029 -0.510476 2.669431 3 6 0 0.787833 0.996380 2.890667 4 6 0 -0.481741 1.669861 2.495904 5 6 0 -1.695052 0.998478 2.628353 6 6 0 -1.710440 -0.383970 2.426501 7 1 0 1.654076 1.454372 2.343200 8 1 0 1.628784 -0.810755 2.010809 9 1 0 0.930771 -1.029090 3.656219 10 1 0 -0.515921 -2.065171 1.765296 11 1 0 -0.462258 2.771691 2.468530 12 1 0 -2.638669 1.556194 2.727905 13 1 0 -2.666237 -0.926344 2.366124 14 1 0 0.957378 1.205474 3.984195 15 6 0 -1.544319 -0.406722 -0.467299 16 6 0 -0.240073 -0.080992 0.174081 17 6 0 -0.218197 1.312748 0.376716 18 6 0 -1.508083 1.848534 -0.139073 19 8 0 -2.284084 0.780860 -0.632526 20 1 0 0.630725 -0.722348 0.015407 21 1 0 0.672618 1.944950 0.410284 22 8 0 -2.002866 2.960759 -0.228050 23 8 0 -2.072952 -1.431552 -0.867325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490706 0.000000 3 C 2.521551 1.523103 0.000000 4 C 2.714261 2.520599 1.490380 0.000000 5 C 2.394476 2.891399 2.496703 1.392990 0.000000 6 C 1.393252 2.496539 2.891744 2.394314 1.397191 7 H 3.293763 2.178722 1.122433 2.152085 3.392021 8 H 2.152153 1.122362 2.178782 3.292885 3.834394 9 H 2.120386 1.126156 2.170030 3.259733 3.473109 10 H 1.102380 2.211510 3.512738 3.805972 3.394284 11 H 3.805211 3.511977 2.211934 1.102342 2.165550 12 H 3.395508 3.987554 3.475744 2.172345 1.100623 13 H 2.172523 3.475592 3.987808 3.395460 2.171844 14 H 3.260843 2.169750 1.126174 2.121728 2.986058 15 C 2.835293 3.900087 4.322448 3.771185 3.402994 16 C 2.159722 2.726456 3.097929 2.918005 3.050520 17 C 2.912717 3.091805 2.726194 2.165165 2.711039 18 C 3.770748 4.318214 3.895730 2.833443 2.901068 19 O 3.721116 4.680192 4.679318 3.718311 3.320791 20 H 2.396942 2.666162 3.353480 3.621203 3.898457 21 H 3.609592 3.338046 2.658075 2.399590 3.379572 22 O 4.843976 5.304655 4.623113 3.376412 3.479128 23 O 3.380574 4.630903 5.310504 4.843762 4.274064 6 7 8 9 10 6 C 0.000000 7 H 3.834893 0.000000 8 H 3.391956 2.289525 0.000000 9 H 2.984021 2.900823 1.800630 0.000000 10 H 2.165757 4.174931 2.496717 2.596531 0.000000 11 H 3.393806 2.495978 4.173234 4.218657 4.888011 12 H 2.171794 4.311151 4.932326 4.504038 4.306618 13 H 1.100619 4.932893 4.311243 3.822743 2.506347 14 H 3.474190 1.800056 2.900038 2.258661 4.217967 15 C 2.898653 4.646752 4.046337 4.849413 2.965221 16 C 2.706875 3.263468 2.720065 3.794081 2.558325 17 C 3.050780 2.718919 3.254361 4.190402 3.664305 18 C 3.406933 4.039342 4.640446 5.350977 4.464089 19 O 3.323183 4.981734 4.983071 5.657256 4.120176 20 H 3.377710 3.347234 2.232838 3.666010 2.485977 21 H 3.894608 2.222632 3.327138 4.409949 4.396562 22 O 4.280113 4.717388 5.694356 6.293859 5.607531 23 O 3.475362 5.703225 4.729894 5.444886 3.123542 11 12 13 14 15 11 H 0.000000 12 H 2.506287 0.000000 13 H 4.306213 2.508913 0.000000 14 H 2.601085 3.825287 4.504819 0.000000 15 C 4.460073 3.906401 3.091438 5.354760 0.000000 16 C 3.667650 3.867255 3.377268 4.195933 1.489471 17 C 2.561984 3.383200 3.868355 3.795706 2.329708 18 C 2.957289 3.095682 3.913729 4.846995 2.279303 19 O 4.110840 3.466897 3.471669 5.656986 1.408866 20 H 4.406896 4.820616 4.054311 4.424305 2.250209 21 H 2.491550 4.060434 4.818464 3.660704 3.348929 22 O 3.111392 3.333875 4.720103 5.439400 3.406969 23 O 5.602635 4.708752 3.326021 6.298735 1.220554 16 17 18 19 20 16 C 0.000000 17 C 1.408563 0.000000 18 C 2.330017 1.488929 0.000000 19 O 2.360378 2.359950 1.409114 0.000000 20 H 1.093071 2.234464 3.347805 3.342988 0.000000 21 H 2.234556 1.092867 2.250899 3.344346 2.696695 22 O 3.538558 2.503343 1.220563 2.234870 4.534353 23 O 2.503595 3.538211 3.407109 2.234832 2.931221 21 22 23 21 H 0.000000 22 O 2.932158 0.000000 23 O 4.535550 4.439142 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 -1.304790 1.358865 0.291051 2 6 0 -2.400201 0.759749 -0.523406 3 6 0 -2.400883 -0.763341 -0.517058 4 6 0 -1.305595 -1.355373 0.302135 5 6 0 -0.852930 -0.692456 1.440580 6 6 0 -0.853253 0.704725 1.435326 7 1 0 -2.348621 -1.150895 -1.569163 8 1 0 -2.347723 1.138610 -1.578586 9 1 0 -3.376092 1.129936 -0.100530 10 1 0 -1.155738 2.445789 0.183246 11 1 0 -1.152009 -2.442191 0.200182 12 1 0 -0.359655 -1.245106 2.254600 13 1 0 -0.360850 1.263790 2.245480 14 1 0 -3.377923 -1.128710 -0.092597 15 6 0 1.471269 1.137710 -0.241371 16 6 0 0.279511 0.705175 -1.023132 17 6 0 0.277154 -0.703386 -1.023669 18 6 0 1.466728 -1.141588 -0.242770 19 8 0 2.157241 -0.003440 0.219196 20 1 0 -0.136145 1.350078 -1.801679 21 1 0 -0.146580 -1.346596 -1.798969 22 8 0 1.948281 -2.222546 0.056246 23 8 0 1.956887 2.216588 0.058545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573803 0.8565158 0.6501692 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 468.4957469126 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000616 -0.000052 0.000036 Ang= -0.07 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) = -0.515001646810E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012212 0.000008559 0.000027850 2 6 -0.000017369 -0.000051095 0.000081763 3 6 0.000119613 -0.000184116 0.000088804 4 6 0.000033583 0.000061148 -0.000201952 5 6 0.000048216 -0.000040378 -0.000071068 6 6 -0.000005455 0.000040589 -0.000095789 7 1 -0.000007152 -0.000012245 -0.000053824 8 1 -0.000000832 0.000041647 -0.000056809 9 1 0.000002784 0.000027220 0.000009525 10 1 0.000001201 0.000004755 -0.000007484 11 1 0.000039040 -0.000002793 0.000082818 12 1 0.000005231 0.000002284 -0.000029014 13 1 0.000005889 0.000005930 -0.000017675 14 1 -0.000156978 0.000042760 -0.000017075 15 6 -0.000022494 -0.000008718 0.000050456 16 6 0.000049139 0.000041498 -0.000042742 17 6 -0.000049059 0.000010153 0.000223111 18 6 -0.000002887 -0.000052051 -0.000001883 19 8 0.000018577 0.000001186 0.000022453 20 1 -0.000012578 -0.000020071 0.000038801 21 1 -0.000041178 0.000077441 -0.000120320 22 8 -0.000013913 -0.000010736 0.000041485 23 8 -0.000005591 0.000017033 0.000048569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223111 RMS 0.000062726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280172 RMS 0.000044051 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 24 25 28 29 30 31 32 33 34 35 36 37 38 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 --- -0.05369 0.00059 0.00642 0.01084 0.01308 Eigenvalues --- 0.01404 0.01509 0.01605 0.02213 0.02311 Eigenvalues --- 0.02522 0.02857 0.02954 0.03044 0.03404 Eigenvalues --- 0.03576 0.03778 0.04529 0.05167 0.05274 Eigenvalues --- 0.06084 0.06678 0.07400 0.08256 0.08973 Eigenvalues --- 0.09569 0.10008 0.10557 0.11205 0.11266 Eigenvalues --- 0.12195 0.13274 0.13713 0.16104 0.17202 Eigenvalues --- 0.18223 0.19257 0.23323 0.25466 0.28135 Eigenvalues --- 0.29267 0.30364 0.30956 0.32177 0.34001 Eigenvalues --- 0.34964 0.35352 0.35929 0.36509 0.36846 Eigenvalues --- 0.37686 0.38940 0.41699 0.41846 0.47447 Eigenvalues --- 0.49627 0.52917 0.69890 0.76646 0.82670 Eigenvalues --- 1.18236 1.20128 1.52353 Eigenvectors required to have negative eigenvalues: R13 D77 D7 D68 D70 1 -0.36450 -0.26189 0.23615 0.23226 0.21717 D1 D76 D75 D23 D8 1 -0.20117 -0.18654 0.18125 0.17993 0.16993 RFO step: Lambda0=4.480278544D-10 Lambda=-7.65835652D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181412 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81703 -0.00002 0.00000 -0.00018 -0.00018 2.81685 R2 2.63286 -0.00003 0.00000 0.00002 0.00002 2.63289 R3 2.08320 0.00000 0.00000 -0.00004 -0.00004 2.08315 R4 2.87825 -0.00004 0.00000 -0.00038 -0.00038 2.87786 R5 2.12096 0.00002 0.00000 0.00020 0.00020 2.12116 R6 2.12813 0.00000 0.00000 -0.00013 -0.00013 2.12800 R7 2.81641 -0.00003 0.00000 0.00015 0.00015 2.81656 R8 2.12109 0.00002 0.00000 0.00016 0.00016 2.12125 R9 2.12816 -0.00003 0.00000 -0.00033 -0.00033 2.12783 R10 5.02303 0.00003 0.00000 0.00131 0.00131 5.02434 R11 2.63237 -0.00004 0.00000 0.00000 0.00000 2.63237 R12 2.08312 -0.00001 0.00000 0.00004 0.00004 2.08316 R13 4.09157 -0.00028 0.00000 -0.00045 -0.00045 4.09112 R14 2.64031 -0.00003 0.00000 -0.00001 -0.00001 2.64030 R15 2.07988 -0.00001 0.00000 0.00002 0.00002 2.07990 R16 2.07987 -0.00001 0.00000 0.00000 0.00000 2.07987 R17 4.70835 0.00000 0.00000 -0.00084 -0.00084 4.70751 R18 2.81469 -0.00002 0.00000 -0.00008 -0.00008 2.81461 R19 2.66237 -0.00001 0.00000 0.00001 0.00001 2.66238 R20 2.30651 -0.00003 0.00000 0.00000 0.00000 2.30651 R21 2.66180 -0.00003 0.00000 0.00000 0.00000 2.66180 R22 2.06561 0.00000 0.00000 -0.00002 -0.00002 2.06559 R23 2.81367 -0.00003 0.00000 0.00018 0.00018 2.81385 R24 2.06522 0.00007 0.00000 0.00020 0.00020 2.06542 R25 2.66284 -0.00002 0.00000 -0.00002 -0.00002 2.66282 R26 2.30653 -0.00001 0.00000 0.00000 0.00000 2.30653 A1 2.09229 0.00002 0.00000 -0.00052 -0.00052 2.09177 A2 2.02884 0.00000 0.00000 0.00023 0.00024 2.02907 A3 2.09373 0.00000 0.00000 0.00010 0.00010 2.09383 A4 1.98226 -0.00001 0.00000 0.00001 0.00001 1.98227 A5 1.92158 -0.00002 0.00000 0.00013 0.00013 1.92170 A6 1.87497 0.00005 0.00000 0.00028 0.00028 1.87526 A7 1.91930 -0.00002 0.00000 -0.00016 -0.00016 1.91915 A8 1.90367 -0.00001 0.00000 -0.00044 -0.00044 1.90323 A9 1.85728 0.00002 0.00000 0.00019 0.00019 1.85747 A10 1.98143 0.00001 0.00000 0.00017 0.00016 1.98160 A11 1.91915 -0.00003 0.00000 -0.00019 -0.00019 1.91896 A12 1.90328 0.00002 0.00000 0.00036 0.00036 1.90364 A13 1.78957 -0.00002 0.00000 0.00294 0.00294 1.79251 A14 1.92180 -0.00001 0.00000 -0.00049 -0.00049 1.92131 A15 1.87710 -0.00001 0.00000 0.00017 0.00017 1.87727 A16 1.10923 -0.00003 0.00000 -0.00045 -0.00045 1.10878 A17 1.85632 0.00002 0.00000 0.00000 0.00000 1.85632 A18 0.96757 0.00002 0.00000 -0.00201 -0.00201 0.96556 A19 2.57992 0.00001 0.00000 -0.00346 -0.00346 2.57646 A20 2.09322 0.00000 0.00000 0.00018 0.00018 2.09341 A21 2.02996 0.00002 0.00000 -0.00007 -0.00006 2.02989 A22 1.65192 0.00002 0.00000 -0.00028 -0.00028 1.65163 A23 2.09382 -0.00001 0.00000 -0.00016 -0.00016 2.09367 A24 1.69067 -0.00010 0.00000 -0.00007 -0.00007 1.69060 A25 1.70964 0.00006 0.00000 0.00046 0.00046 1.71010 A26 2.06320 0.00001 0.00000 0.00008 0.00007 2.06327 A27 2.10730 -0.00001 0.00000 -0.00005 -0.00005 2.10725 A28 2.10018 0.00000 0.00000 -0.00005 -0.00005 2.10013 A29 2.06311 -0.00001 0.00000 -0.00005 -0.00005 2.06306 A30 2.10721 0.00000 0.00000 0.00006 0.00006 2.10727 A31 2.10027 0.00001 0.00000 -0.00001 -0.00001 2.10026 A32 1.26285 -0.00003 0.00000 0.00030 0.00030 1.26315 A33 1.90280 0.00000 0.00000 -0.00005 -0.00005 1.90275 A34 2.35181 0.00000 0.00000 0.00004 0.00004 2.35184 A35 2.02852 0.00000 0.00000 0.00002 0.00002 2.02854 A36 1.86704 -0.00001 0.00000 0.00017 0.00017 1.86722 A37 2.10222 0.00002 0.00000 0.00034 0.00034 2.10256 A38 2.20072 0.00002 0.00000 -0.00011 -0.00011 2.20061 A39 1.87771 -0.00008 0.00000 -0.00035 -0.00035 1.87736 A40 1.74595 -0.00008 0.00000 0.00075 0.00075 1.74670 A41 1.54453 0.00009 0.00000 0.00010 0.00010 1.54463 A42 1.86792 0.00002 0.00000 -0.00019 -0.00019 1.86773 A43 2.20120 0.00001 0.00000 0.00049 0.00049 2.20169 A44 2.10439 0.00000 0.00000 -0.00054 -0.00054 2.10384 A45 1.90259 -0.00001 0.00000 0.00006 0.00006 1.90265 A46 2.35229 0.00000 0.00000 -0.00008 -0.00008 2.35221 A47 2.02826 0.00001 0.00000 0.00002 0.00002 2.02828 A48 1.88436 0.00000 0.00000 0.00000 0.00000 1.88436 A49 0.88575 -0.00001 0.00000 -0.00006 -0.00006 0.88569 A50 1.42786 -0.00012 0.00000 -0.00109 -0.00109 1.42677 A51 1.41623 -0.00009 0.00000 0.00056 0.00056 1.41679 D1 -0.56306 0.00000 0.00000 -0.00318 -0.00318 -0.56624 D2 -2.72393 0.00005 0.00000 -0.00308 -0.00308 -2.72701 D3 1.54368 0.00001 0.00000 -0.00353 -0.00353 1.54016 D4 2.96715 -0.00002 0.00000 -0.00271 -0.00271 2.96443 D5 0.80627 0.00003 0.00000 -0.00261 -0.00261 0.80366 D6 -1.20930 -0.00002 0.00000 -0.00306 -0.00306 -1.21236 D7 0.58948 -0.00003 0.00000 0.00059 0.00059 0.59007 D8 -2.72143 -0.00002 0.00000 0.00065 0.00065 -2.72078 D9 -2.95521 0.00000 0.00000 0.00013 0.00013 -2.95508 D10 0.01706 0.00001 0.00000 0.00019 0.00019 0.01725 D11 -0.00031 0.00002 0.00000 0.00407 0.00407 0.00376 D12 -2.16199 0.00005 0.00000 0.00474 0.00474 -2.15726 D13 2.09209 0.00003 0.00000 0.00464 0.00464 2.09674 D14 -1.15873 0.00006 0.00000 0.00344 0.00344 -1.15529 D15 2.16180 -0.00002 0.00000 0.00412 0.00412 2.16592 D16 0.00012 0.00000 0.00000 0.00479 0.00479 0.00491 D17 -2.02898 -0.00002 0.00000 0.00470 0.00470 -2.02428 D18 1.00338 0.00001 0.00000 0.00349 0.00349 1.00687 D19 -2.09082 -0.00001 0.00000 0.00401 0.00401 -2.08681 D20 2.03068 0.00001 0.00000 0.00468 0.00468 2.03536 D21 0.00158 -0.00001 0.00000 0.00458 0.00458 0.00617 D22 3.03395 0.00002 0.00000 0.00338 0.00338 3.03733 D23 0.56326 -0.00003 0.00000 -0.00298 -0.00298 0.56028 D24 -2.96103 0.00000 0.00000 -0.00312 -0.00312 -2.96415 D25 -1.19388 0.00008 0.00000 -0.00276 -0.00276 -1.19664 D26 2.72350 -0.00007 0.00000 -0.00349 -0.00348 2.72001 D27 -0.80079 -0.00004 0.00000 -0.00363 -0.00363 -0.80442 D28 0.96636 0.00004 0.00000 -0.00327 -0.00327 0.96309 D29 -1.54396 -0.00006 0.00000 -0.00365 -0.00365 -1.54761 D30 1.21494 -0.00003 0.00000 -0.00380 -0.00380 1.21114 D31 2.98209 0.00005 0.00000 -0.00344 -0.00344 2.97866 D32 2.18189 -0.00007 0.00000 0.00026 0.00026 2.18214 D33 -1.34240 -0.00004 0.00000 0.00011 0.00011 -1.34229 D34 0.42475 0.00003 0.00000 0.00047 0.00047 0.42523 D35 2.44653 0.00002 0.00000 -0.00101 -0.00101 2.44552 D36 0.95911 0.00004 0.00000 -0.00263 -0.00263 0.95648 D37 0.52228 0.00000 0.00000 0.00014 0.00014 0.52242 D38 -0.96515 0.00002 0.00000 -0.00147 -0.00147 -0.96662 D39 -1.99094 0.00000 0.00000 -0.00324 -0.00324 -1.99418 D40 2.80482 0.00002 0.00000 -0.00485 -0.00486 2.79996 D41 -0.88976 0.00008 0.00000 -0.00207 -0.00206 -0.89182 D42 -2.37719 0.00009 0.00000 -0.00368 -0.00368 -2.38086 D43 -0.58810 0.00000 0.00000 0.00042 0.00042 -0.58767 D44 2.72221 0.00004 0.00000 0.00060 0.00060 2.72281 D45 2.95022 -0.00003 0.00000 0.00055 0.00055 2.95077 D46 -0.02265 0.00000 0.00000 0.00072 0.00072 -0.02193 D47 1.14697 -0.00003 0.00000 0.00009 0.00009 1.14706 D48 -1.82590 0.00000 0.00000 0.00026 0.00026 -1.82564 D49 1.35273 0.00005 0.00000 0.00044 0.00044 1.35317 D50 -2.17169 0.00008 0.00000 0.00037 0.00037 -2.17132 D51 -0.37912 -0.00001 0.00000 0.00053 0.00053 -0.37859 D52 1.11260 -0.00004 0.00000 -0.00152 -0.00152 1.11107 D53 3.06023 -0.00007 0.00000 -0.00153 -0.00153 3.05870 D54 -1.11458 -0.00006 0.00000 -0.00201 -0.00201 -1.11659 D55 -0.99809 -0.00002 0.00000 -0.00165 -0.00165 -0.99974 D56 0.94954 -0.00006 0.00000 -0.00165 -0.00165 0.94789 D57 3.05792 -0.00005 0.00000 -0.00213 -0.00213 3.05579 D58 -3.12141 0.00000 0.00000 -0.00157 -0.00157 -3.12298 D59 -1.17378 -0.00004 0.00000 -0.00158 -0.00158 -1.17536 D60 0.93460 -0.00003 0.00000 -0.00205 -0.00205 0.93254 D61 -0.00135 0.00003 0.00000 0.00079 0.00079 -0.00056 D62 -2.97431 0.00002 0.00000 0.00072 0.00072 -2.97360 D63 2.97224 0.00000 0.00000 0.00062 0.00061 2.97286 D64 -0.00073 -0.00001 0.00000 0.00055 0.00055 -0.00018 D65 -0.68631 0.00001 0.00000 0.00003 0.00003 -0.68629 D66 0.82559 -0.00008 0.00000 -0.00184 -0.00184 0.82375 D67 -0.00602 0.00002 0.00000 -0.00042 -0.00042 -0.00644 D68 -2.68272 -0.00005 0.00000 -0.00115 -0.00115 -2.68387 D69 3.12424 0.00005 0.00000 -0.00045 -0.00045 3.12379 D70 0.44755 -0.00001 0.00000 -0.00118 -0.00118 0.44637 D71 0.00982 -0.00002 0.00000 0.00020 0.00020 0.01002 D72 -3.12280 -0.00005 0.00000 0.00022 0.00022 -3.12258 D73 1.86313 -0.00012 0.00000 0.00108 0.00108 1.86421 D74 -0.00003 -0.00001 0.00000 0.00046 0.00046 0.00043 D75 -2.65079 -0.00006 0.00000 0.00115 0.00115 -2.64964 D76 -1.77718 -0.00005 0.00000 0.00202 0.00202 -1.77516 D77 2.64284 0.00006 0.00000 0.00140 0.00140 2.64425 D78 -0.00791 0.00000 0.00000 0.00210 0.00210 -0.00582 D79 -1.94918 0.00010 0.00000 -0.00021 -0.00021 -1.94939 D80 1.20347 0.00005 0.00000 -0.00031 -0.00031 1.20316 D81 0.00607 -0.00001 0.00000 -0.00035 -0.00035 0.00572 D82 -3.12447 -0.00006 0.00000 -0.00045 -0.00045 -3.12492 D83 2.68957 0.00005 0.00000 -0.00066 -0.00066 2.68891 D84 -0.44096 -0.00001 0.00000 -0.00076 -0.00076 -0.44173 D85 0.53155 0.00002 0.00000 0.00056 0.00056 0.53211 D86 -0.36474 0.00001 0.00000 0.00056 0.00056 -0.36417 D87 -1.40212 0.00005 0.00000 0.00081 0.00081 -1.40131 D88 -2.29841 0.00004 0.00000 0.00081 0.00081 -2.29760 D89 2.29040 -0.00002 0.00000 0.00145 0.00145 2.29184 D90 1.39411 -0.00003 0.00000 0.00145 0.00145 1.39556 D91 -0.00984 0.00002 0.00000 0.00008 0.00008 -0.00976 D92 3.12300 0.00006 0.00000 0.00016 0.00016 3.12317 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008259 0.001800 NO RMS Displacement 0.001814 0.001200 NO Predicted change in Energy=-3.829028D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512153 -1.015582 2.101666 2 6 0 0.770044 -0.511504 2.670701 3 6 0 0.788615 0.995489 2.889452 4 6 0 -0.481131 1.669709 2.496203 5 6 0 -1.694641 0.998696 2.628728 6 6 0 -1.710734 -0.383615 2.426021 7 1 0 1.653871 1.451766 2.338829 8 1 0 1.628848 -0.814000 2.014281 9 1 0 0.927117 -1.028248 3.658821 10 1 0 -0.516738 -2.064963 1.764072 11 1 0 -0.461367 2.771585 2.470062 12 1 0 -2.638009 1.556753 2.728862 13 1 0 -2.666817 -0.925418 2.365038 14 1 0 0.961103 1.206561 3.981958 15 6 0 -1.542905 -0.406977 -0.467689 16 6 0 -0.239264 -0.079760 0.174065 17 6 0 -0.218854 1.313975 0.376871 18 6 0 -1.509573 1.848214 -0.138718 19 8 0 -2.284191 0.779717 -0.632539 20 1 0 0.632350 -0.720237 0.016381 21 1 0 0.671025 1.947711 0.409836 22 8 0 -2.005832 2.959823 -0.227162 23 8 0 -2.070100 -1.432329 -0.868281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490612 0.000000 3 C 2.521311 1.522901 0.000000 4 C 2.714296 2.520630 1.490460 0.000000 5 C 2.394449 2.890871 2.496907 1.392992 0.000000 6 C 1.393264 2.496094 2.891962 2.394366 1.397187 7 H 3.291764 2.178467 1.122516 2.151860 3.391437 8 H 2.152245 1.122469 2.178570 3.294400 3.835230 9 H 2.120470 1.126089 2.169475 3.257885 3.470333 10 H 1.102357 2.211565 3.512377 3.805924 3.394273 11 H 3.805381 3.512165 2.211980 1.102363 2.165473 12 H 3.395518 3.986966 3.475997 2.172328 1.100636 13 H 2.172572 3.475165 3.988096 3.395454 2.171837 14 H 3.262499 2.169711 1.125999 2.121795 2.987878 15 C 2.834508 3.900020 4.321261 3.771557 3.403930 16 C 2.160064 2.727325 3.096131 2.917442 3.050665 17 C 2.913379 3.093857 2.725709 2.164926 2.710757 18 C 3.770344 4.319463 3.895975 2.834143 2.900808 19 O 3.720093 4.680491 4.679007 3.719157 3.321352 20 H 2.396983 2.666073 3.350026 3.619558 3.897944 21 H 3.611552 3.342014 2.658769 2.399516 3.379421 22 O 4.843383 5.305960 4.623940 3.377251 3.478357 23 O 3.379565 4.630198 5.309153 4.844297 4.275502 6 7 8 9 10 6 C 0.000000 7 H 3.833640 0.000000 8 H 3.392281 2.289029 0.000000 9 H 2.982216 2.901899 1.800789 0.000000 10 H 2.165810 4.172442 2.496208 2.597994 0.000000 11 H 3.393839 2.496673 4.175303 4.216606 4.888116 12 H 2.171769 4.310844 4.933271 4.500798 4.306674 13 H 1.100620 4.931535 4.311402 3.821101 2.506504 14 H 3.476826 1.799979 2.898328 2.258305 4.219704 15 C 2.898667 4.642289 4.047945 4.849235 2.963561 16 C 2.707187 3.258180 2.723113 3.795208 2.558544 17 C 3.050661 2.715762 3.259354 4.191712 3.664735 18 C 3.405791 4.037671 4.644618 5.350962 4.463103 19 O 3.322196 4.978856 4.985726 5.656590 4.118233 20 H 3.377828 3.339890 2.234593 3.667305 2.486586 21 H 3.895236 2.221028 3.334474 4.413369 4.398442 22 O 4.278439 4.717199 5.698833 6.293470 5.606326 23 O 3.475826 5.698378 4.730085 5.444377 3.121288 11 12 13 14 15 11 H 0.000000 12 H 2.506105 0.000000 13 H 4.306144 2.508859 0.000000 14 H 2.599721 3.827073 4.507946 0.000000 15 C 4.461318 3.908123 3.091327 5.354710 0.000000 16 C 3.667574 3.867705 3.377650 4.194706 1.489429 17 C 2.562203 3.382767 3.867844 3.794797 2.329822 18 C 2.959237 3.095373 3.911655 4.847260 2.279302 19 O 4.112949 3.468139 3.469778 5.657535 1.408873 20 H 4.405631 4.820527 4.054971 4.421135 2.250375 21 H 2.491107 4.059611 4.818597 3.659714 3.349043 22 O 3.113812 3.332617 4.717150 5.439974 3.406977 23 O 5.604056 4.711324 3.326767 6.298948 1.220555 16 17 18 19 20 16 C 0.000000 17 C 1.408562 0.000000 18 C 2.329936 1.489026 0.000000 19 O 2.360305 2.360075 1.409105 0.000000 20 H 1.093062 2.234395 3.347959 3.343227 0.000000 21 H 2.234917 1.092974 2.250737 3.344257 2.697082 22 O 3.538476 2.503390 1.220561 2.234877 4.534551 23 O 2.503575 3.538319 3.407112 2.234851 2.931371 21 22 23 21 H 0.000000 22 O 2.931842 0.000000 23 O 4.535639 4.439162 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 -1.304324 1.358337 0.292640 2 6 0 -2.400964 0.760626 -0.521022 3 6 0 -2.400301 -0.762273 -0.519061 4 6 0 -1.305999 -1.355948 0.300404 5 6 0 -0.853307 -0.694517 1.439705 6 6 0 -0.852704 0.702665 1.436020 7 1 0 -2.345065 -1.146575 -1.572295 8 1 0 -2.351240 1.142443 -1.575384 9 1 0 -3.376341 1.128246 -0.094909 10 1 0 -1.154557 2.445234 0.185791 11 1 0 -1.153447 -2.442868 0.197746 12 1 0 -0.360521 -1.248363 2.253225 13 1 0 -0.359627 1.260487 2.246621 14 1 0 -3.377753 -1.130056 -0.098116 15 6 0 1.470663 1.138243 -0.241630 16 6 0 0.279148 0.704840 -1.023201 17 6 0 0.277616 -0.703721 -1.023856 18 6 0 1.467343 -1.141056 -0.242518 19 8 0 2.157177 -0.002446 0.219294 20 1 0 -0.137756 1.349465 -1.801297 21 1 0 -0.144847 -1.347607 -1.799438 22 8 0 1.949308 -2.221704 0.056948 23 8 0 1.955781 2.217453 0.057905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574064 0.8565301 0.6501732 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 468.4975110246 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000282 -0.000006 -0.000117 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515004468587E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057497 -0.000003223 0.000070728 2 6 0.000103633 -0.000099258 -0.000001149 3 6 0.000114035 0.000027512 -0.000053557 4 6 0.000031830 0.000039775 -0.000157056 5 6 0.000036899 -0.000026306 -0.000075552 6 6 -0.000012830 0.000024139 -0.000116909 7 1 -0.000003272 -0.000010821 -0.000014027 8 1 -0.000057202 0.000038323 -0.000023282 9 1 -0.000002336 -0.000055188 0.000023957 10 1 0.000003247 -0.000001486 -0.000014241 11 1 0.000051886 -0.000019250 0.000062420 12 1 0.000010868 0.000000980 -0.000024987 13 1 0.000007334 0.000006326 -0.000020043 14 1 -0.000151326 0.000041586 0.000076420 15 6 -0.000004599 0.000010940 0.000055466 16 6 0.000109796 0.000038453 -0.000003877 17 6 -0.000093426 0.000045778 0.000181337 18 6 0.000008562 -0.000051934 0.000016253 19 8 0.000022907 0.000010664 0.000020524 20 1 -0.000019173 -0.000022592 0.000020335 21 1 -0.000079534 0.000003923 -0.000109144 22 8 -0.000013102 -0.000015432 0.000033382 23 8 -0.000006701 0.000017092 0.000053000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181337 RMS 0.000057970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278666 RMS 0.000046195 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 24 25 28 29 30 31 32 33 34 35 36 37 38 39 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 --- -0.05355 0.00105 0.00569 0.01136 0.01258 Eigenvalues --- 0.01320 0.01530 0.01599 0.02209 0.02411 Eigenvalues --- 0.02444 0.02783 0.03012 0.03220 0.03400 Eigenvalues --- 0.03575 0.03768 0.04529 0.04845 0.05231 Eigenvalues --- 0.06035 0.06647 0.07496 0.08264 0.08927 Eigenvalues --- 0.09450 0.09783 0.10552 0.11108 0.11266 Eigenvalues --- 0.12036 0.13170 0.13798 0.16111 0.17205 Eigenvalues --- 0.18249 0.19259 0.21551 0.25518 0.28119 Eigenvalues --- 0.29125 0.30364 0.30793 0.32023 0.34002 Eigenvalues --- 0.34768 0.35170 0.35935 0.36513 0.36838 Eigenvalues --- 0.37747 0.38641 0.41675 0.41753 0.47415 Eigenvalues --- 0.49639 0.52687 0.69753 0.76501 0.82647 Eigenvalues --- 1.18064 1.20122 1.44604 Eigenvectors required to have negative eigenvalues: R13 D77 D7 D68 D70 1 -0.35621 -0.26218 0.23933 0.23232 0.21581 D1 D76 D23 D75 D8 1 -0.20310 -0.19018 0.18149 0.17862 0.17130 RFO step: Lambda0=7.510291000D-10 Lambda=-2.39853518D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194248 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81685 0.00003 0.00000 0.00021 0.00021 2.81706 R2 2.63289 -0.00004 0.00000 -0.00008 -0.00008 2.63281 R3 2.08315 0.00001 0.00000 0.00007 0.00007 2.08323 R4 2.87786 0.00012 0.00000 0.00079 0.00079 2.87865 R5 2.12116 -0.00004 0.00000 -0.00050 -0.00050 2.12066 R6 2.12800 0.00005 0.00000 0.00037 0.00037 2.12837 R7 2.81656 -0.00005 0.00000 -0.00010 -0.00010 2.81646 R8 2.12125 0.00000 0.00000 -0.00011 -0.00011 2.12114 R9 2.12783 0.00006 0.00000 0.00029 0.00029 2.12812 R10 5.02434 0.00000 0.00000 0.00353 0.00353 5.02788 R11 2.63237 -0.00003 0.00000 0.00007 0.00007 2.63244 R12 2.08316 -0.00002 0.00000 0.00002 0.00002 2.08318 R13 4.09112 -0.00028 0.00000 -0.00127 -0.00127 4.08984 R14 2.64030 -0.00002 0.00000 -0.00013 -0.00013 2.64017 R15 2.07990 -0.00001 0.00000 0.00000 0.00000 2.07990 R16 2.07987 -0.00001 0.00000 0.00000 0.00000 2.07987 R17 4.70751 0.00000 0.00000 0.00630 0.00630 4.71381 R18 2.81461 -0.00004 0.00000 -0.00004 -0.00004 2.81457 R19 2.66238 -0.00001 0.00000 0.00005 0.00005 2.66243 R20 2.30651 -0.00003 0.00000 0.00003 0.00003 2.30655 R21 2.66180 -0.00005 0.00000 -0.00009 -0.00009 2.66171 R22 2.06559 0.00000 0.00000 -0.00010 -0.00010 2.06549 R23 2.81385 -0.00006 0.00000 -0.00003 -0.00003 2.81382 R24 2.06542 0.00001 0.00000 -0.00027 -0.00027 2.06515 R25 2.66282 -0.00004 0.00000 0.00001 0.00001 2.66284 R26 2.30653 -0.00001 0.00000 0.00000 0.00000 2.30653 A1 2.09177 0.00003 0.00000 0.00042 0.00042 2.09220 A2 2.02907 -0.00001 0.00000 -0.00025 -0.00025 2.02882 A3 2.09383 -0.00001 0.00000 -0.00008 -0.00008 2.09374 A4 1.98227 -0.00004 0.00000 -0.00001 -0.00002 1.98225 A5 1.92170 -0.00001 0.00000 -0.00010 -0.00010 1.92160 A6 1.87526 0.00001 0.00000 -0.00114 -0.00114 1.87411 A7 1.91915 0.00000 0.00000 0.00003 0.00003 1.91918 A8 1.90323 0.00004 0.00000 0.00098 0.00098 1.90422 A9 1.85747 0.00000 0.00000 0.00026 0.00026 1.85773 A10 1.98160 -0.00001 0.00000 -0.00037 -0.00037 1.98123 A11 1.91896 -0.00002 0.00000 -0.00065 -0.00065 1.91831 A12 1.90364 0.00002 0.00000 0.00036 0.00036 1.90400 A13 1.79251 -0.00004 0.00000 -0.00062 -0.00062 1.79189 A14 1.92131 0.00001 0.00000 -0.00021 -0.00022 1.92109 A15 1.87727 -0.00001 0.00000 0.00060 0.00060 1.87788 A16 1.10878 -0.00002 0.00000 0.00030 0.00030 1.10908 A17 1.85632 0.00001 0.00000 0.00037 0.00037 1.85669 A18 0.96556 0.00003 0.00000 -0.00087 -0.00087 0.96469 A19 2.57646 0.00002 0.00000 0.00010 0.00010 2.57656 A20 2.09341 0.00002 0.00000 0.00023 0.00023 2.09364 A21 2.02989 0.00001 0.00000 0.00016 0.00016 2.03005 A22 1.65163 0.00001 0.00000 0.00020 0.00020 1.65183 A23 2.09367 -0.00001 0.00000 -0.00083 -0.00083 2.09284 A24 1.69060 -0.00010 0.00000 0.00001 0.00001 1.69061 A25 1.71010 0.00005 0.00000 0.00096 0.00096 1.71107 A26 2.06327 0.00003 0.00000 0.00020 0.00020 2.06347 A27 2.10725 -0.00002 0.00000 -0.00024 -0.00024 2.10701 A28 2.10013 -0.00001 0.00000 -0.00004 -0.00004 2.10010 A29 2.06306 -0.00001 0.00000 -0.00021 -0.00021 2.06285 A30 2.10727 0.00000 0.00000 0.00004 0.00004 2.10731 A31 2.10026 0.00001 0.00000 0.00012 0.00012 2.10038 A32 1.26315 -0.00003 0.00000 -0.00093 -0.00093 1.26222 A33 1.90275 0.00001 0.00000 0.00010 0.00010 1.90285 A34 2.35184 -0.00001 0.00000 -0.00003 -0.00003 2.35182 A35 2.02854 0.00000 0.00000 -0.00007 -0.00007 2.02848 A36 1.86722 -0.00003 0.00000 -0.00014 -0.00014 1.86708 A37 2.10256 0.00002 0.00000 0.00034 0.00034 2.10290 A38 2.20061 0.00004 0.00000 0.00053 0.00053 2.20114 A39 1.87736 -0.00009 0.00000 0.00036 0.00036 1.87772 A40 1.74670 -0.00008 0.00000 -0.00311 -0.00311 1.74359 A41 1.54463 0.00010 0.00000 0.00269 0.00269 1.54732 A42 1.86773 0.00004 0.00000 0.00017 0.00016 1.86790 A43 2.20169 -0.00002 0.00000 0.00017 0.00017 2.20185 A44 2.10384 0.00000 0.00000 -0.00057 -0.00056 2.10328 A45 1.90265 -0.00002 0.00000 -0.00009 -0.00009 1.90257 A46 2.35221 0.00001 0.00000 0.00018 0.00018 2.35239 A47 2.02828 0.00001 0.00000 -0.00010 -0.00010 2.02818 A48 1.88436 0.00000 0.00000 -0.00005 -0.00005 1.88431 A49 0.88569 -0.00001 0.00000 -0.00089 -0.00089 0.88480 A50 1.42677 -0.00012 0.00000 -0.00193 -0.00193 1.42484 A51 1.41679 -0.00009 0.00000 -0.00257 -0.00257 1.41422 D1 -0.56624 0.00001 0.00000 0.00050 0.00050 -0.56574 D2 -2.72701 0.00005 0.00000 0.00056 0.00056 -2.72646 D3 1.54016 0.00004 0.00000 0.00094 0.00094 1.54109 D4 2.96443 -0.00003 0.00000 0.00028 0.00028 2.96471 D5 0.80366 0.00001 0.00000 0.00033 0.00033 0.80399 D6 -1.21236 0.00001 0.00000 0.00071 0.00071 -1.21164 D7 0.59007 -0.00003 0.00000 -0.00078 -0.00078 0.58930 D8 -2.72078 -0.00003 0.00000 -0.00112 -0.00112 -2.72190 D9 -2.95508 0.00001 0.00000 -0.00058 -0.00058 -2.95566 D10 0.01725 0.00001 0.00000 -0.00092 -0.00092 0.01633 D11 0.00376 0.00001 0.00000 -0.00024 -0.00024 0.00351 D12 -2.15726 0.00003 0.00000 0.00081 0.00081 -2.15644 D13 2.09674 0.00001 0.00000 0.00053 0.00053 2.09727 D14 -1.15529 0.00005 0.00000 -0.00031 -0.00031 -1.15560 D15 2.16592 -0.00003 0.00000 -0.00037 -0.00037 2.16555 D16 0.00491 -0.00002 0.00000 0.00069 0.00069 0.00559 D17 -2.02428 -0.00003 0.00000 0.00041 0.00041 -2.02388 D18 1.00687 0.00001 0.00000 -0.00044 -0.00044 1.00644 D19 -2.08681 0.00000 0.00000 0.00053 0.00053 -2.08628 D20 2.03536 0.00001 0.00000 0.00158 0.00158 2.03694 D21 0.00617 0.00000 0.00000 0.00130 0.00130 0.00747 D22 3.03733 0.00004 0.00000 0.00046 0.00046 3.03779 D23 0.56028 -0.00003 0.00000 0.00009 0.00009 0.56037 D24 -2.96415 0.00000 0.00000 -0.00130 -0.00130 -2.96546 D25 -1.19664 0.00007 0.00000 -0.00008 -0.00008 -1.19672 D26 2.72001 -0.00006 0.00000 -0.00120 -0.00120 2.71882 D27 -0.80442 -0.00003 0.00000 -0.00259 -0.00259 -0.80702 D28 0.96309 0.00004 0.00000 -0.00137 -0.00137 0.96172 D29 -1.54761 -0.00005 0.00000 -0.00054 -0.00054 -1.54815 D30 1.21114 -0.00001 0.00000 -0.00194 -0.00194 1.20921 D31 2.97866 0.00005 0.00000 -0.00072 -0.00072 2.97794 D32 2.18214 -0.00009 0.00000 -0.00034 -0.00034 2.18180 D33 -1.34229 -0.00005 0.00000 -0.00174 -0.00174 -1.34403 D34 0.42523 0.00002 0.00000 -0.00052 -0.00052 0.42471 D35 2.44552 0.00001 0.00000 -0.00028 -0.00028 2.44524 D36 0.95648 0.00003 0.00000 0.00141 0.00141 0.95789 D37 0.52242 0.00000 0.00000 -0.00016 -0.00016 0.52226 D38 -0.96662 0.00002 0.00000 0.00154 0.00153 -0.96509 D39 -1.99418 0.00001 0.00000 -0.00070 -0.00070 -1.99489 D40 2.79996 0.00003 0.00000 0.00099 0.00099 2.80095 D41 -0.89182 0.00007 0.00000 -0.00179 -0.00179 -0.89361 D42 -2.38086 0.00009 0.00000 -0.00010 -0.00010 -2.38096 D43 -0.58767 -0.00001 0.00000 -0.00045 -0.00045 -0.58813 D44 2.72281 0.00003 0.00000 0.00004 0.00004 2.72285 D45 2.95077 -0.00005 0.00000 0.00077 0.00077 2.95154 D46 -0.02193 -0.00001 0.00000 0.00127 0.00127 -0.02066 D47 1.14706 -0.00005 0.00000 -0.00016 -0.00016 1.14690 D48 -1.82564 -0.00001 0.00000 0.00034 0.00034 -1.82530 D49 1.35317 0.00005 0.00000 0.00096 0.00096 1.35413 D50 -2.17132 0.00009 0.00000 -0.00019 -0.00019 -2.17151 D51 -0.37859 0.00000 0.00000 0.00019 0.00019 -0.37840 D52 1.11107 -0.00005 0.00000 0.00175 0.00176 1.11283 D53 3.05870 -0.00006 0.00000 0.00077 0.00078 3.05948 D54 -1.11659 -0.00005 0.00000 0.00048 0.00048 -1.11611 D55 -0.99974 -0.00005 0.00000 0.00148 0.00148 -0.99825 D56 0.94789 -0.00007 0.00000 0.00050 0.00050 0.94839 D57 3.05579 -0.00006 0.00000 0.00020 0.00020 3.05599 D58 -3.12298 -0.00003 0.00000 0.00211 0.00211 -3.12087 D59 -1.17536 -0.00004 0.00000 0.00113 0.00114 -1.17422 D60 0.93254 -0.00003 0.00000 0.00084 0.00084 0.93338 D61 -0.00056 0.00003 0.00000 0.00068 0.00068 0.00012 D62 -2.97360 0.00003 0.00000 0.00103 0.00103 -2.97257 D63 2.97286 -0.00001 0.00000 0.00016 0.00016 2.97302 D64 -0.00018 -0.00001 0.00000 0.00051 0.00051 0.00033 D65 -0.68629 0.00000 0.00000 -0.00010 -0.00010 -0.68639 D66 0.82375 -0.00008 0.00000 -0.00043 -0.00043 0.82332 D67 -0.00644 0.00002 0.00000 0.00028 0.00028 -0.00616 D68 -2.68387 -0.00004 0.00000 -0.00125 -0.00125 -2.68512 D69 3.12379 0.00005 0.00000 0.00089 0.00089 3.12468 D70 0.44637 -0.00001 0.00000 -0.00064 -0.00064 0.44573 D71 0.01002 -0.00002 0.00000 0.00055 0.00055 0.01058 D72 -3.12258 -0.00005 0.00000 0.00007 0.00007 -3.12251 D73 1.86421 -0.00011 0.00000 -0.00424 -0.00424 1.85997 D74 0.00043 -0.00001 0.00000 -0.00095 -0.00095 -0.00053 D75 -2.64964 -0.00006 0.00000 -0.00030 -0.00030 -2.64994 D76 -1.77516 -0.00006 0.00000 -0.00268 -0.00268 -1.77783 D77 2.64425 0.00005 0.00000 0.00061 0.00061 2.64485 D78 -0.00582 -0.00001 0.00000 0.00126 0.00126 -0.00456 D79 -1.94939 0.00011 0.00000 0.00213 0.00213 -1.94726 D80 1.20316 0.00005 0.00000 0.00299 0.00299 1.20615 D81 0.00572 -0.00001 0.00000 0.00133 0.00133 0.00705 D82 -3.12492 -0.00006 0.00000 0.00219 0.00219 -3.12273 D83 2.68891 0.00004 0.00000 0.00096 0.00096 2.68987 D84 -0.44173 -0.00001 0.00000 0.00182 0.00182 -0.43991 D85 0.53211 0.00001 0.00000 -0.00042 -0.00041 0.53169 D86 -0.36417 0.00001 0.00000 0.00017 0.00017 -0.36400 D87 -1.40131 0.00005 0.00000 -0.00299 -0.00299 -1.40430 D88 -2.29760 0.00005 0.00000 -0.00240 -0.00241 -2.30000 D89 2.29184 -0.00002 0.00000 -0.00248 -0.00248 2.28936 D90 1.39556 -0.00003 0.00000 -0.00190 -0.00190 1.39367 D91 -0.00976 0.00002 0.00000 -0.00115 -0.00115 -0.01091 D92 3.12317 0.00006 0.00000 -0.00183 -0.00183 3.12134 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.009816 0.001800 NO RMS Displacement 0.001943 0.001200 NO Predicted change in Energy=-1.199044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511198 -1.015930 2.101295 2 6 0 0.770425 -0.511142 2.671284 3 6 0 0.788169 0.996323 2.889747 4 6 0 -0.481604 1.669427 2.494873 5 6 0 -1.694954 0.997838 2.626321 6 6 0 -1.710495 -0.384423 2.423714 7 1 0 1.653326 1.452265 2.338806 8 1 0 1.629600 -0.813366 2.015677 9 1 0 0.926076 -1.028661 3.659445 10 1 0 -0.514885 -2.065535 1.764260 11 1 0 -0.463162 2.771353 2.469526 12 1 0 -2.638593 1.555686 2.725090 13 1 0 -2.666329 -0.926459 2.360945 14 1 0 0.960252 1.208162 3.982329 15 6 0 -1.544214 -0.406368 -0.464857 16 6 0 -0.238560 -0.080033 0.173192 17 6 0 -0.217119 1.313562 0.376526 18 6 0 -1.508541 1.848815 -0.136200 19 8 0 -2.285431 0.780726 -0.627344 20 1 0 0.632100 -0.721347 0.014002 21 1 0 0.672848 1.947031 0.407439 22 8 0 -2.003723 2.960883 -0.224925 23 8 0 -2.073329 -1.431440 -0.863683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490722 0.000000 3 C 2.521740 1.523316 0.000000 4 C 2.714207 2.520630 1.490409 0.000000 5 C 2.394200 2.890872 2.497058 1.393028 0.000000 6 C 1.393222 2.496459 2.892571 2.394480 1.397118 7 H 3.291437 2.178307 1.122459 2.151614 3.391187 8 H 2.152064 1.122204 2.178756 3.294096 3.834842 9 H 2.119846 1.126284 2.170718 3.258446 3.470425 10 H 1.102397 2.211527 3.512784 3.805896 3.394108 11 H 3.805445 3.512437 2.212046 1.102372 2.165006 12 H 3.395311 3.986988 3.476017 2.172219 1.100637 13 H 2.172559 3.475640 3.988770 3.395524 2.171846 14 H 3.263439 2.170456 1.126154 2.122319 2.988832 15 C 2.832635 3.899219 4.319829 3.768032 3.398514 16 C 2.160513 2.728436 3.097157 2.917170 3.049710 17 C 2.913390 3.093654 2.725348 2.164252 2.710213 18 C 3.769329 4.317991 3.893325 2.830075 2.896625 19 O 3.717707 4.678474 4.675835 3.713734 3.313931 20 H 2.398062 2.669169 3.353305 3.620892 3.898075 21 H 3.612513 3.343221 2.660639 2.401501 3.380960 22 O 4.842930 5.304609 4.621183 3.373723 3.475411 23 O 3.376981 4.629241 5.307584 4.840337 4.269038 6 7 8 9 10 6 C 0.000000 7 H 3.833526 0.000000 8 H 3.392156 2.288680 0.000000 9 H 2.982210 2.903098 1.800908 0.000000 10 H 2.165756 4.172069 2.495988 2.596768 0.000000 11 H 3.393650 2.497319 4.175624 4.217345 4.888309 12 H 2.171686 4.310508 4.932864 4.500970 4.306573 13 H 1.100619 4.931353 4.311265 3.821246 2.506439 14 H 3.478289 1.800307 2.898676 2.260266 4.220539 15 C 2.893436 4.641046 4.048678 4.847622 2.963328 16 C 2.706306 3.258382 2.724435 3.796081 2.559310 17 C 3.050295 2.714470 3.258988 4.191713 3.665073 18 C 3.403131 4.034887 4.643890 5.349220 4.463322 19 O 3.316184 4.976226 4.985394 5.653690 4.117742 20 H 3.377570 3.342485 2.238342 3.670165 2.487131 21 H 3.896327 2.221781 3.334905 4.415248 4.399132 22 O 4.276955 4.714091 5.697919 6.291940 5.606993 23 O 3.469131 5.697338 4.731217 5.442182 3.120402 11 12 13 14 15 11 H 0.000000 12 H 2.505126 0.000000 13 H 4.305758 2.508868 0.000000 14 H 2.599663 3.827937 4.509721 0.000000 15 C 4.458384 3.901678 3.084606 5.353178 0.000000 16 C 3.667969 3.866254 3.375909 4.195965 1.489407 17 C 2.562487 3.381998 3.867071 3.794618 2.329649 18 C 2.955283 3.090296 3.908754 4.844343 2.279285 19 O 4.107781 3.458917 3.462577 5.653870 1.408899 20 H 4.407737 4.819991 4.053375 4.424738 2.250525 21 H 2.494440 4.060825 4.819049 3.661744 3.348843 22 O 3.109552 3.328698 4.715634 5.436742 3.406919 23 O 5.600570 4.703375 3.317360 6.297138 1.220573 16 17 18 19 20 16 C 0.000000 17 C 1.408514 0.000000 18 C 2.330028 1.489012 0.000000 19 O 2.360391 2.359997 1.409112 0.000000 20 H 1.093011 2.234603 3.348230 3.343581 0.000000 21 H 2.234843 1.092831 2.250255 3.344018 2.697535 22 O 3.538569 2.503471 1.220562 2.234812 4.534696 23 O 2.503556 3.538173 3.407095 2.234842 2.931538 21 22 23 21 H 0.000000 22 O 2.931179 0.000000 23 O 4.535560 4.439072 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 -1.304752 1.358329 0.290773 2 6 0 -2.402172 0.757766 -0.519936 3 6 0 -2.399486 -0.765541 -0.515395 4 6 0 -1.302570 -1.355850 0.302913 5 6 0 -0.848455 -0.691773 1.440151 6 6 0 -0.849400 0.705332 1.434153 7 1 0 -2.344798 -1.150849 -1.568230 8 1 0 -2.354757 1.137801 -1.574766 9 1 0 -3.376764 1.125932 -0.091988 10 1 0 -1.156989 2.445333 0.181842 11 1 0 -1.149165 -2.442923 0.203099 12 1 0 -0.353065 -1.243695 2.253400 13 1 0 -0.354584 1.265148 2.242314 14 1 0 -3.375919 -1.134333 -0.092553 15 6 0 1.468500 1.138461 -0.242662 16 6 0 0.278398 0.704372 -1.025962 17 6 0 0.277035 -0.704141 -1.025284 18 6 0 1.466096 -1.140824 -0.242597 19 8 0 2.154514 -0.001762 0.220236 20 1 0 -0.138233 1.348650 -1.804421 21 1 0 -0.144102 -1.348876 -1.800681 22 8 0 1.949008 -2.221090 0.056722 23 8 0 1.952631 2.217981 0.057423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574204 0.8576611 0.6508175 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 468.5816496162 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000500 -0.000360 -0.000315 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515008872362E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060349 -0.000020511 0.000020119 2 6 -0.000166392 0.000036560 0.000177041 3 6 0.000139669 -0.000333186 -0.000056982 4 6 0.000047532 0.000067708 -0.000044586 5 6 -0.000023803 0.000009876 -0.000058247 6 6 0.000023059 0.000018718 -0.000078403 7 1 0.000039218 0.000031036 0.000018547 8 1 0.000053765 0.000021539 -0.000097643 9 1 0.000052095 0.000117462 -0.000043005 10 1 0.000003312 0.000024664 -0.000030782 11 1 0.000111296 -0.000003180 0.000011333 12 1 -0.000003570 0.000002734 -0.000013349 13 1 0.000005495 -0.000001512 0.000007875 14 1 -0.000192563 -0.000009546 -0.000064403 15 6 -0.000038108 -0.000029190 0.000014460 16 6 0.000030500 -0.000013743 0.000072530 17 6 -0.000169886 0.000133983 0.000156147 18 6 -0.000016949 -0.000086968 -0.000129888 19 8 0.000048697 -0.000014117 -0.000005644 20 1 -0.000007450 -0.000010418 0.000045278 21 1 0.000021541 0.000032512 -0.000016501 22 8 -0.000019424 0.000005031 0.000083876 23 8 0.000001619 0.000020547 0.000032226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333186 RMS 0.000078817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204953 RMS 0.000042895 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 24 25 28 29 30 31 32 33 34 35 36 37 38 39 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 --- -0.05342 0.00116 0.00551 0.00968 0.01302 Eigenvalues --- 0.01320 0.01571 0.01630 0.02211 0.02415 Eigenvalues --- 0.02542 0.02740 0.03015 0.03152 0.03404 Eigenvalues --- 0.03594 0.03749 0.04502 0.04700 0.05223 Eigenvalues --- 0.06006 0.06643 0.07479 0.08284 0.08821 Eigenvalues --- 0.09402 0.09770 0.10553 0.11034 0.11265 Eigenvalues --- 0.11967 0.13148 0.13798 0.16111 0.17213 Eigenvalues --- 0.18274 0.19259 0.20844 0.25548 0.28111 Eigenvalues --- 0.29101 0.30386 0.30788 0.31975 0.34007 Eigenvalues --- 0.34674 0.35153 0.35937 0.36516 0.36836 Eigenvalues --- 0.37750 0.38553 0.41664 0.41745 0.47409 Eigenvalues --- 0.49633 0.52589 0.69699 0.76409 0.82616 Eigenvalues --- 1.17962 1.20119 1.41416 Eigenvectors required to have negative eigenvalues: R13 D77 D7 D68 D70 1 -0.35129 -0.26170 0.23963 0.23123 0.21373 D1 D76 D23 D75 D3 1 -0.20241 -0.19034 0.18368 0.17880 -0.17149 RFO step: Lambda0=3.303544938D-11 Lambda=-1.57033017D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123013 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81706 -0.00006 0.00000 -0.00013 -0.00013 2.81693 R2 2.63281 -0.00001 0.00000 -0.00003 -0.00003 2.63278 R3 2.08323 -0.00001 0.00000 -0.00005 -0.00005 2.08318 R4 2.87865 -0.00019 0.00000 -0.00047 -0.00047 2.87818 R5 2.12066 0.00009 0.00000 0.00034 0.00034 2.12100 R6 2.12837 -0.00008 0.00000 -0.00026 -0.00026 2.12811 R7 2.81646 -0.00002 0.00000 0.00022 0.00022 2.81669 R8 2.12114 0.00003 0.00000 0.00003 0.00003 2.12117 R9 2.12812 -0.00009 0.00000 -0.00018 -0.00018 2.12794 R10 5.02788 -0.00004 0.00000 0.00007 0.00007 5.02795 R11 2.63244 -0.00001 0.00000 0.00007 0.00007 2.63251 R12 2.08318 0.00000 0.00000 0.00001 0.00001 2.08319 R13 4.08984 -0.00020 0.00000 -0.00063 -0.00063 4.08921 R14 2.64017 0.00001 0.00000 0.00009 0.00009 2.64027 R15 2.07990 0.00000 0.00000 -0.00002 -0.00002 2.07989 R16 2.07987 0.00000 0.00000 0.00002 0.00002 2.07989 R17 4.71381 -0.00002 0.00000 -0.00203 -0.00203 4.71178 R18 2.81457 -0.00001 0.00000 -0.00006 -0.00006 2.81451 R19 2.66243 -0.00002 0.00000 0.00002 0.00002 2.66245 R20 2.30655 -0.00003 0.00000 -0.00001 -0.00001 2.30654 R21 2.66171 0.00001 0.00000 0.00007 0.00007 2.66178 R22 2.06549 -0.00001 0.00000 -0.00001 -0.00001 2.06548 R23 2.81382 0.00000 0.00000 0.00014 0.00014 2.81396 R24 2.06515 0.00010 0.00000 0.00018 0.00018 2.06533 R25 2.66284 -0.00001 0.00000 -0.00005 -0.00005 2.66279 R26 2.30653 0.00001 0.00000 0.00000 0.00000 2.30653 A1 2.09220 -0.00001 0.00000 0.00018 0.00018 2.09237 A2 2.02882 0.00002 0.00000 0.00006 0.00006 2.02888 A3 2.09374 0.00000 0.00000 -0.00002 -0.00002 2.09373 A4 1.98225 0.00003 0.00000 0.00004 0.00004 1.98230 A5 1.92160 -0.00002 0.00000 -0.00007 -0.00007 1.92153 A6 1.87411 0.00007 0.00000 0.00087 0.00087 1.87499 A7 1.91918 -0.00004 0.00000 -0.00011 -0.00011 1.91906 A8 1.90422 -0.00007 0.00000 -0.00055 -0.00055 1.90367 A9 1.85773 0.00003 0.00000 -0.00018 -0.00018 1.85755 A10 1.98123 0.00003 0.00000 0.00014 0.00014 1.98137 A11 1.91831 -0.00003 0.00000 0.00022 0.00022 1.91852 A12 1.90400 0.00001 0.00000 -0.00008 -0.00008 1.90391 A13 1.79189 -0.00002 0.00000 -0.00126 -0.00126 1.79064 A14 1.92109 0.00000 0.00000 0.00009 0.00009 1.92118 A15 1.87788 -0.00002 0.00000 -0.00046 -0.00046 1.87742 A16 1.10908 -0.00001 0.00000 -0.00064 -0.00064 1.10844 A17 1.85669 0.00001 0.00000 0.00008 0.00007 1.85676 A18 0.96469 0.00003 0.00000 0.00179 0.00179 0.96648 A19 2.57656 0.00002 0.00000 0.00164 0.00164 2.57820 A20 2.09364 0.00000 0.00000 -0.00061 -0.00061 2.09302 A21 2.03005 0.00001 0.00000 -0.00014 -0.00014 2.02991 A22 1.65183 0.00000 0.00000 0.00076 0.00076 1.65259 A23 2.09284 0.00001 0.00000 0.00036 0.00036 2.09320 A24 1.69061 -0.00009 0.00000 0.00041 0.00041 1.69102 A25 1.71107 0.00005 0.00000 -0.00016 -0.00016 1.71091 A26 2.06347 -0.00004 0.00000 -0.00026 -0.00026 2.06321 A27 2.10701 0.00002 0.00000 0.00020 0.00020 2.10722 A28 2.10010 0.00002 0.00000 0.00007 0.00007 2.10016 A29 2.06285 0.00001 0.00000 0.00023 0.00022 2.06307 A30 2.10731 -0.00001 0.00000 -0.00011 -0.00011 2.10720 A31 2.10038 0.00000 0.00000 -0.00011 -0.00011 2.10027 A32 1.26222 -0.00002 0.00000 0.00006 0.00006 1.26228 A33 1.90285 -0.00001 0.00000 -0.00004 -0.00004 1.90281 A34 2.35182 0.00001 0.00000 0.00005 0.00005 2.35186 A35 2.02848 0.00001 0.00000 0.00000 0.00000 2.02847 A36 1.86708 0.00001 0.00000 0.00015 0.00015 1.86723 A37 2.10290 0.00001 0.00000 -0.00001 -0.00001 2.10289 A38 2.20114 0.00000 0.00000 -0.00008 -0.00008 2.20107 A39 1.87772 -0.00009 0.00000 0.00001 0.00001 1.87773 A40 1.74359 0.00001 0.00000 0.00093 0.00093 1.74453 A41 1.54732 0.00004 0.00000 -0.00065 -0.00065 1.54666 A42 1.86790 0.00000 0.00000 -0.00020 -0.00020 1.86770 A43 2.20185 0.00000 0.00000 0.00003 0.00003 2.20188 A44 2.10328 0.00002 0.00000 0.00010 0.00010 2.10337 A45 1.90257 -0.00001 0.00000 0.00010 0.00010 1.90266 A46 2.35239 -0.00002 0.00000 -0.00018 -0.00018 2.35221 A47 2.02818 0.00003 0.00000 0.00009 0.00009 2.02826 A48 1.88431 0.00002 0.00000 -0.00001 -0.00001 1.88431 A49 0.88480 0.00001 0.00000 0.00017 0.00017 0.88497 A50 1.42484 -0.00008 0.00000 0.00059 0.00059 1.42543 A51 1.41422 -0.00006 0.00000 0.00048 0.00048 1.41470 D1 -0.56574 -0.00001 0.00000 0.00230 0.00230 -0.56344 D2 -2.72646 0.00004 0.00000 0.00247 0.00247 -2.72399 D3 1.54109 -0.00003 0.00000 0.00224 0.00224 1.54333 D4 2.96471 -0.00003 0.00000 0.00169 0.00169 2.96641 D5 0.80399 0.00002 0.00000 0.00187 0.00187 0.80586 D6 -1.21164 -0.00005 0.00000 0.00164 0.00164 -1.21001 D7 0.58930 -0.00003 0.00000 -0.00032 -0.00032 0.58898 D8 -2.72190 -0.00001 0.00000 -0.00030 -0.00030 -2.72220 D9 -2.95566 0.00000 0.00000 0.00033 0.00033 -2.95533 D10 0.01633 0.00001 0.00000 0.00035 0.00035 0.01668 D11 0.00351 0.00003 0.00000 -0.00328 -0.00328 0.00024 D12 -2.15644 0.00002 0.00000 -0.00366 -0.00366 -2.16010 D13 2.09727 0.00002 0.00000 -0.00383 -0.00383 2.09344 D14 -1.15560 0.00004 0.00000 -0.00211 -0.00211 -1.15771 D15 2.16555 -0.00001 0.00000 -0.00343 -0.00343 2.16213 D16 0.00559 -0.00001 0.00000 -0.00381 -0.00381 0.00178 D17 -2.02388 -0.00001 0.00000 -0.00398 -0.00398 -2.02786 D18 1.00644 0.00001 0.00000 -0.00226 -0.00226 1.00418 D19 -2.08628 -0.00003 0.00000 -0.00403 -0.00403 -2.09031 D20 2.03694 -0.00004 0.00000 -0.00441 -0.00441 2.03253 D21 0.00747 -0.00004 0.00000 -0.00458 -0.00458 0.00289 D22 3.03779 -0.00002 0.00000 -0.00286 -0.00286 3.03492 D23 0.56037 -0.00002 0.00000 0.00279 0.00279 0.56316 D24 -2.96546 0.00002 0.00000 0.00179 0.00179 -2.96367 D25 -1.19672 0.00008 0.00000 0.00198 0.00198 -1.19475 D26 2.71882 -0.00003 0.00000 0.00325 0.00325 2.72206 D27 -0.80702 0.00001 0.00000 0.00224 0.00224 -0.80477 D28 0.96172 0.00006 0.00000 0.00243 0.00243 0.96415 D29 -1.54815 -0.00003 0.00000 0.00312 0.00312 -1.54502 D30 1.20921 0.00001 0.00000 0.00212 0.00212 1.21133 D31 2.97794 0.00007 0.00000 0.00231 0.00231 2.98025 D32 2.18180 -0.00006 0.00000 0.00096 0.00096 2.18277 D33 -1.34403 -0.00002 0.00000 -0.00004 -0.00004 -1.34407 D34 0.42471 0.00004 0.00000 0.00015 0.00015 0.42486 D35 2.44524 0.00004 0.00000 0.00091 0.00091 2.44615 D36 0.95789 0.00005 0.00000 0.00078 0.00078 0.95867 D37 0.52226 0.00000 0.00000 0.00022 0.00022 0.52248 D38 -0.96509 0.00001 0.00000 0.00009 0.00009 -0.96500 D39 -1.99489 0.00002 0.00000 0.00207 0.00206 -1.99282 D40 2.80095 0.00003 0.00000 0.00194 0.00194 2.80289 D41 -0.89361 0.00008 0.00000 0.00345 0.00346 -0.89016 D42 -2.38096 0.00008 0.00000 0.00333 0.00333 -2.37763 D43 -0.58813 0.00002 0.00000 -0.00078 -0.00078 -0.58890 D44 2.72285 0.00003 0.00000 -0.00087 -0.00087 2.72198 D45 2.95154 -0.00003 0.00000 0.00038 0.00038 2.95193 D46 -0.02066 -0.00001 0.00000 0.00029 0.00029 -0.02037 D47 1.14690 -0.00003 0.00000 0.00022 0.00022 1.14712 D48 -1.82530 -0.00001 0.00000 0.00013 0.00013 -1.82518 D49 1.35413 0.00001 0.00000 0.00053 0.00053 1.35466 D50 -2.17151 0.00005 0.00000 -0.00070 -0.00070 -2.17221 D51 -0.37840 -0.00002 0.00000 -0.00022 -0.00022 -0.37861 D52 1.11283 -0.00004 0.00000 -0.00012 -0.00012 1.11271 D53 3.05948 -0.00007 0.00000 0.00005 0.00005 3.05953 D54 -1.11611 -0.00004 0.00000 0.00010 0.00010 -1.11601 D55 -0.99825 -0.00002 0.00000 0.00030 0.00030 -0.99796 D56 0.94839 -0.00006 0.00000 0.00047 0.00047 0.94886 D57 3.05599 -0.00003 0.00000 0.00051 0.00051 3.05650 D58 -3.12087 -0.00002 0.00000 -0.00014 -0.00014 -3.12100 D59 -1.17422 -0.00006 0.00000 0.00003 0.00003 -1.17419 D60 0.93338 -0.00003 0.00000 0.00008 0.00008 0.93346 D61 0.00012 0.00002 0.00000 -0.00034 -0.00034 -0.00023 D62 -2.97257 0.00000 0.00000 -0.00036 -0.00036 -2.97293 D63 2.97302 0.00000 0.00000 -0.00023 -0.00023 2.97278 D64 0.00033 -0.00002 0.00000 -0.00025 -0.00025 0.00008 D65 -0.68639 0.00000 0.00000 -0.00009 -0.00009 -0.68648 D66 0.82332 -0.00006 0.00000 0.00027 0.00027 0.82359 D67 -0.00616 0.00000 0.00000 0.00037 0.00037 -0.00579 D68 -2.68512 -0.00003 0.00000 0.00026 0.00026 -2.68485 D69 3.12468 0.00002 0.00000 0.00036 0.00036 3.12504 D70 0.44573 -0.00001 0.00000 0.00025 0.00025 0.44598 D71 0.01058 -0.00002 0.00000 -0.00020 -0.00020 0.01037 D72 -3.12251 -0.00003 0.00000 -0.00020 -0.00020 -3.12270 D73 1.85997 -0.00002 0.00000 0.00060 0.00060 1.86057 D74 -0.00053 0.00001 0.00000 -0.00038 -0.00038 -0.00090 D75 -2.64994 -0.00004 0.00000 -0.00024 -0.00024 -2.65019 D76 -1.77783 0.00001 0.00000 0.00074 0.00074 -1.77709 D77 2.64485 0.00004 0.00000 -0.00023 -0.00023 2.64462 D78 -0.00456 -0.00001 0.00000 -0.00010 -0.00010 -0.00466 D79 -1.94726 0.00008 0.00000 -0.00006 -0.00006 -1.94732 D80 1.20615 0.00003 0.00000 -0.00029 -0.00029 1.20586 D81 0.00705 -0.00002 0.00000 0.00026 0.00026 0.00732 D82 -3.12273 -0.00007 0.00000 0.00004 0.00004 -3.12269 D83 2.68987 0.00002 0.00000 0.00013 0.00013 2.69000 D84 -0.43991 -0.00003 0.00000 -0.00010 -0.00010 -0.44001 D85 0.53169 0.00002 0.00000 -0.00008 -0.00008 0.53162 D86 -0.36400 0.00000 0.00000 -0.00017 -0.00017 -0.36417 D87 -1.40430 0.00010 0.00000 0.00040 0.00040 -1.40390 D88 -2.30000 0.00009 0.00000 0.00031 0.00031 -2.29969 D89 2.28936 0.00006 0.00000 0.00063 0.00063 2.28999 D90 1.39367 0.00004 0.00000 0.00054 0.00054 1.39420 D91 -0.01091 0.00002 0.00000 -0.00003 -0.00003 -0.01094 D92 3.12134 0.00007 0.00000 0.00015 0.00015 3.12149 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.006223 0.001800 NO RMS Displacement 0.001230 0.001200 NO Predicted change in Energy=-7.852143D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511274 -1.016041 2.101935 2 6 0 0.770835 -0.510908 2.670341 3 6 0 0.787773 0.996062 2.890564 4 6 0 -0.481613 1.669480 2.494538 5 6 0 -1.695001 0.998030 2.626740 6 6 0 -1.710353 -0.384383 2.424805 7 1 0 1.653825 1.453092 2.341902 8 1 0 1.629217 -0.811574 2.012675 9 1 0 0.929369 -1.028879 3.657649 10 1 0 -0.515222 -2.065705 1.765166 11 1 0 -0.462672 2.771396 2.468922 12 1 0 -2.638663 1.555801 2.725616 13 1 0 -2.666171 -0.926570 2.362929 14 1 0 0.957507 1.206554 3.983676 15 6 0 -1.544553 -0.406381 -0.465395 16 6 0 -0.239215 -0.080274 0.173336 17 6 0 -0.217352 1.313370 0.376547 18 6 0 -1.508209 1.848890 -0.137534 19 8 0 -2.285139 0.780977 -0.628922 20 1 0 0.631343 -0.721887 0.014826 21 1 0 0.672915 1.946550 0.408109 22 8 0 -2.002821 2.961161 -0.226874 23 8 0 -2.073865 -1.431394 -0.864091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490653 0.000000 3 C 2.521511 1.523070 0.000000 4 C 2.714229 2.520639 1.490526 0.000000 5 C 2.394392 2.891218 2.496753 1.393066 0.000000 6 C 1.393208 2.496516 2.891918 2.394372 1.397168 7 H 3.292698 2.178266 1.122477 2.151794 3.391586 8 H 2.152086 1.122383 2.178592 3.292935 3.834341 9 H 2.120345 1.126147 2.169989 3.259576 3.472528 10 H 1.102372 2.211488 3.512653 3.805880 3.394210 11 H 3.805486 3.512211 2.212059 1.102377 2.165264 12 H 3.395458 3.987357 3.475770 2.172369 1.100628 13 H 2.172488 3.475670 3.988061 3.395451 2.171831 14 H 3.261625 2.170108 1.126060 2.122003 2.986730 15 C 2.833820 3.899331 4.320769 3.768321 3.399457 16 C 2.160827 2.727760 3.097826 2.916911 3.049794 17 C 2.913677 3.092894 2.726030 2.163916 2.710398 18 C 3.770535 4.318199 3.894640 2.830881 2.898286 19 O 3.719335 4.679003 4.677160 3.714586 3.315827 20 H 2.397526 2.667533 3.353460 3.620260 3.897704 21 H 3.612243 3.341613 2.660677 2.400602 3.380686 22 O 4.844193 5.304930 4.622494 3.374700 3.477319 23 O 3.378094 4.629451 5.308384 4.840565 4.269841 6 7 8 9 10 6 C 0.000000 7 H 3.834173 0.000000 8 H 3.391913 2.288604 0.000000 9 H 2.983859 2.901071 1.800819 0.000000 10 H 2.165712 4.173647 2.496543 2.596795 0.000000 11 H 3.393758 2.496721 4.173947 4.218168 4.888311 12 H 2.171764 4.310829 4.932297 4.503345 4.306597 13 H 1.100628 4.932099 4.311178 3.822914 2.506298 14 H 3.475434 1.800295 2.899807 2.259258 4.218815 15 C 2.895035 4.644155 4.046952 4.848431 2.964503 16 C 2.706629 3.261516 2.721948 3.795507 2.559695 17 C 3.050701 2.717249 3.256089 4.191268 3.665397 18 C 3.404988 4.037662 4.641649 5.350397 4.464341 19 O 3.318687 4.979254 4.983617 5.655381 4.119206 20 H 3.377196 3.345338 2.234994 3.667864 2.486795 21 H 3.896187 2.223789 3.331125 4.413441 4.399030 22 O 4.278972 4.716348 5.695683 6.293463 5.608080 23 O 3.470621 5.700379 4.729987 5.443121 3.121651 11 12 13 14 15 11 H 0.000000 12 H 2.505694 0.000000 13 H 4.305995 2.508877 0.000000 14 H 2.600023 3.825850 4.506448 0.000000 15 C 4.458581 3.902536 3.086752 5.353139 0.000000 16 C 3.667651 3.866293 3.376485 4.196040 1.489373 17 C 2.562041 3.382255 3.867785 3.795139 2.329780 18 C 2.955973 3.092160 3.911057 4.845278 2.279268 19 O 4.108502 3.460961 3.465844 5.654373 1.408910 20 H 4.407095 4.819667 4.053281 4.424595 2.250484 21 H 2.493366 4.060797 4.819298 3.662412 3.349098 22 O 3.110528 3.331145 4.718216 5.437915 3.406940 23 O 5.600746 4.704076 3.319538 6.296732 1.220566 16 17 18 19 20 16 C 0.000000 17 C 1.408551 0.000000 18 C 2.329948 1.489085 0.000000 19 O 2.360334 2.360118 1.409085 0.000000 20 H 1.093007 2.234591 3.348103 3.343483 0.000000 21 H 2.234975 1.092926 2.250459 3.344261 2.697584 22 O 3.538474 2.503444 1.220561 2.234849 4.534544 23 O 2.503542 3.538298 3.407069 2.234844 2.931560 21 22 23 21 H 0.000000 22 O 2.931246 0.000000 23 O 4.535835 4.439103 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 -1.305742 1.358313 0.290410 2 6 0 -2.401709 0.757241 -0.521757 3 6 0 -2.399980 -0.765813 -0.515039 4 6 0 -1.302505 -1.355886 0.302904 5 6 0 -0.849451 -0.691617 1.440499 6 6 0 -0.851208 0.705536 1.434225 7 1 0 -2.347119 -1.152897 -1.567335 8 1 0 -2.351609 1.135681 -1.577228 9 1 0 -3.377381 1.125986 -0.097144 10 1 0 -1.158134 2.445317 0.181520 11 1 0 -1.149005 -2.442938 0.202957 12 1 0 -0.354383 -1.243148 2.254196 13 1 0 -0.357509 1.265701 2.242840 14 1 0 -3.375886 -1.133260 -0.090069 15 6 0 1.468858 1.138601 -0.242371 16 6 0 0.278648 0.704260 -1.025300 17 6 0 0.277303 -0.704290 -1.024561 18 6 0 1.466988 -1.140666 -0.242513 19 8 0 2.155380 -0.001517 0.220064 20 1 0 -0.138317 1.348429 -1.803665 21 1 0 -0.144235 -1.349146 -1.799774 22 8 0 1.950131 -2.220905 0.056531 23 8 0 1.952783 2.218197 0.057745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574349 0.8572573 0.6505860 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 468.5519370436 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 0.000121 -0.000068 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515018762214E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016033 0.000008326 0.000028852 2 6 -0.000016728 -0.000041129 0.000080727 3 6 0.000088686 -0.000105040 -0.000140594 4 6 0.000068791 0.000049076 0.000004055 5 6 0.000011494 -0.000043758 -0.000101968 6 6 -0.000013339 0.000049581 -0.000082443 7 1 0.000016006 0.000017970 0.000007289 8 1 -0.000011382 0.000021336 -0.000042811 9 1 0.000011792 0.000012784 0.000003369 10 1 0.000005989 0.000011788 -0.000033208 11 1 0.000084821 -0.000016256 0.000007438 12 1 0.000003939 0.000001537 -0.000019159 13 1 0.000006744 0.000000511 0.000005755 14 1 -0.000158714 0.000020545 0.000006148 15 6 -0.000026702 -0.000008908 0.000029686 16 6 0.000070676 -0.000003273 0.000093159 17 6 -0.000162612 0.000099656 0.000149325 18 6 0.000007224 -0.000064593 -0.000056998 19 8 0.000054541 -0.000002957 -0.000002288 20 1 -0.000007021 -0.000014475 0.000009571 21 1 -0.000026463 -0.000007111 -0.000046959 22 8 -0.000024250 -0.000003919 0.000070429 23 8 0.000000476 0.000018309 0.000030623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162612 RMS 0.000055201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231956 RMS 0.000037938 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 24 25 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05326 0.00111 0.00557 0.00756 0.01290 Eigenvalues --- 0.01387 0.01572 0.01615 0.02211 0.02412 Eigenvalues --- 0.02562 0.02716 0.03024 0.03166 0.03404 Eigenvalues --- 0.03588 0.03743 0.04437 0.04600 0.05220 Eigenvalues --- 0.05999 0.06648 0.07470 0.08287 0.08741 Eigenvalues --- 0.09359 0.09759 0.10551 0.10998 0.11264 Eigenvalues --- 0.11924 0.13141 0.13798 0.16111 0.17216 Eigenvalues --- 0.18284 0.19259 0.20485 0.25555 0.28092 Eigenvalues --- 0.29138 0.30389 0.30783 0.31945 0.34009 Eigenvalues --- 0.34643 0.35141 0.35937 0.36513 0.36837 Eigenvalues --- 0.37762 0.38520 0.41656 0.41733 0.47400 Eigenvalues --- 0.49635 0.52551 0.69659 0.76325 0.82599 Eigenvalues --- 1.17874 1.20114 1.39315 Eigenvectors required to have negative eigenvalues: R13 D77 D7 D68 D70 1 -0.35441 -0.25743 0.23716 0.22612 0.20838 D1 D23 D76 D75 D43 1 -0.19801 0.19086 -0.18411 0.18208 -0.17060 RFO step: Lambda0=3.855816610D-09 Lambda=-1.17197345D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081789 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81693 -0.00002 0.00000 -0.00009 -0.00009 2.81684 R2 2.63278 -0.00002 0.00000 -0.00011 -0.00011 2.63267 R3 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 R4 2.87818 -0.00001 0.00000 0.00005 0.00005 2.87824 R5 2.12100 0.00001 0.00000 -0.00001 -0.00001 2.12099 R6 2.12811 0.00000 0.00000 0.00006 0.00006 2.12817 R7 2.81669 -0.00007 0.00000 0.00008 0.00008 2.81677 R8 2.12117 0.00002 0.00000 -0.00008 -0.00008 2.12110 R9 2.12794 -0.00001 0.00000 0.00001 0.00001 2.12796 R10 5.02795 -0.00005 0.00000 0.00363 0.00363 5.03158 R11 2.63251 -0.00002 0.00000 0.00011 0.00011 2.63262 R12 2.08319 -0.00001 0.00000 0.00002 0.00002 2.08321 R13 4.08921 -0.00023 0.00000 -0.00177 -0.00177 4.08744 R14 2.64027 -0.00004 0.00000 -0.00003 -0.00003 2.64023 R15 2.07989 0.00000 0.00000 0.00000 0.00000 2.07988 R16 2.07989 -0.00001 0.00000 0.00001 0.00001 2.07989 R17 4.71178 -0.00001 0.00000 -0.00103 -0.00103 4.71075 R18 2.81451 -0.00002 0.00000 -0.00016 -0.00016 2.81435 R19 2.66245 -0.00002 0.00000 0.00007 0.00007 2.66253 R20 2.30654 -0.00003 0.00000 0.00001 0.00001 2.30654 R21 2.66178 -0.00001 0.00000 -0.00005 -0.00005 2.66173 R22 2.06548 0.00000 0.00000 -0.00006 -0.00006 2.06542 R23 2.81396 -0.00004 0.00000 0.00017 0.00017 2.81413 R24 2.06533 0.00005 0.00000 -0.00004 -0.00004 2.06529 R25 2.66279 -0.00002 0.00000 -0.00009 -0.00009 2.66270 R26 2.30653 0.00000 0.00000 0.00000 0.00000 2.30652 A1 2.09237 0.00001 0.00000 0.00033 0.00033 2.09270 A2 2.02888 0.00000 0.00000 0.00008 0.00008 2.02896 A3 2.09373 0.00000 0.00000 0.00007 0.00007 2.09380 A4 1.98230 -0.00001 0.00000 -0.00005 -0.00005 1.98225 A5 1.92153 -0.00002 0.00000 -0.00009 -0.00009 1.92143 A6 1.87499 0.00003 0.00000 0.00021 0.00021 1.87520 A7 1.91906 -0.00001 0.00000 0.00001 0.00001 1.91907 A8 1.90367 0.00000 0.00000 0.00013 0.00013 1.90380 A9 1.85755 0.00001 0.00000 -0.00021 -0.00021 1.85733 A10 1.98137 0.00001 0.00000 -0.00004 -0.00004 1.98132 A11 1.91852 -0.00002 0.00000 -0.00005 -0.00005 1.91847 A12 1.90391 0.00002 0.00000 -0.00001 -0.00002 1.90390 A13 1.79064 -0.00003 0.00000 -0.00024 -0.00024 1.79039 A14 1.92118 0.00001 0.00000 0.00017 0.00017 1.92135 A15 1.87742 -0.00002 0.00000 -0.00052 -0.00052 1.87690 A16 1.10844 0.00000 0.00000 -0.00129 -0.00129 1.10715 A17 1.85676 0.00001 0.00000 0.00048 0.00048 1.85725 A18 0.96648 0.00003 0.00000 0.00162 0.00162 0.96810 A19 2.57820 0.00002 0.00000 0.00067 0.00066 2.57886 A20 2.09302 0.00001 0.00000 -0.00045 -0.00045 2.09257 A21 2.02991 0.00001 0.00000 -0.00028 -0.00028 2.02963 A22 1.65259 0.00000 0.00000 0.00126 0.00126 1.65385 A23 2.09320 0.00000 0.00000 0.00004 0.00004 2.09324 A24 1.69102 -0.00009 0.00000 0.00030 0.00030 1.69132 A25 1.71091 0.00005 0.00000 0.00023 0.00023 1.71114 A26 2.06321 0.00001 0.00000 -0.00012 -0.00012 2.06310 A27 2.10722 -0.00001 0.00000 0.00006 0.00006 2.10727 A28 2.10016 0.00000 0.00000 0.00002 0.00002 2.10019 A29 2.06307 -0.00001 0.00000 0.00005 0.00005 2.06312 A30 2.10720 0.00000 0.00000 -0.00005 -0.00005 2.10715 A31 2.10027 0.00001 0.00000 0.00000 0.00000 2.10028 A32 1.26228 -0.00002 0.00000 0.00017 0.00017 1.26245 A33 1.90281 -0.00001 0.00000 -0.00003 -0.00003 1.90277 A34 2.35186 0.00000 0.00000 0.00009 0.00009 2.35195 A35 2.02847 0.00000 0.00000 -0.00005 -0.00005 2.02842 A36 1.86723 -0.00002 0.00000 0.00012 0.00012 1.86736 A37 2.10289 0.00001 0.00000 0.00031 0.00031 2.10319 A38 2.20107 0.00002 0.00000 0.00030 0.00030 2.20137 A39 1.87773 -0.00008 0.00000 0.00002 0.00002 1.87775 A40 1.74453 -0.00004 0.00000 0.00058 0.00058 1.74511 A41 1.54666 0.00007 0.00000 0.00055 0.00055 1.54721 A42 1.86770 0.00003 0.00000 -0.00011 -0.00011 1.86759 A43 2.20188 -0.00002 0.00000 -0.00013 -0.00013 2.20176 A44 2.10337 0.00001 0.00000 -0.00035 -0.00035 2.10303 A45 1.90266 -0.00002 0.00000 0.00001 0.00001 1.90267 A46 2.35221 0.00000 0.00000 -0.00010 -0.00010 2.35211 A47 2.02826 0.00002 0.00000 0.00008 0.00008 2.02835 A48 1.88431 0.00002 0.00000 0.00000 0.00000 1.88431 A49 0.88497 -0.00001 0.00000 -0.00038 -0.00038 0.88459 A50 1.42543 -0.00010 0.00000 -0.00098 -0.00098 1.42445 A51 1.41470 -0.00007 0.00000 -0.00012 -0.00012 1.41457 D1 -0.56344 -0.00001 0.00000 0.00152 0.00152 -0.56192 D2 -2.72399 0.00003 0.00000 0.00162 0.00162 -2.72237 D3 1.54333 0.00001 0.00000 0.00181 0.00181 1.54514 D4 2.96641 -0.00003 0.00000 0.00022 0.00022 2.96663 D5 0.80586 0.00001 0.00000 0.00032 0.00032 0.80618 D6 -1.21001 -0.00002 0.00000 0.00051 0.00051 -1.20950 D7 0.58898 -0.00002 0.00000 -0.00070 -0.00070 0.58828 D8 -2.72220 -0.00001 0.00000 -0.00069 -0.00069 -2.72289 D9 -2.95533 0.00001 0.00000 0.00066 0.00066 -2.95467 D10 0.01668 0.00001 0.00000 0.00066 0.00066 0.01734 D11 0.00024 0.00003 0.00000 -0.00210 -0.00210 -0.00186 D12 -2.16010 0.00003 0.00000 -0.00226 -0.00226 -2.16236 D13 2.09344 0.00002 0.00000 -0.00280 -0.00280 2.09064 D14 -1.15771 0.00005 0.00000 -0.00060 -0.00060 -1.15831 D15 2.16213 -0.00001 0.00000 -0.00225 -0.00226 2.15987 D16 0.00178 -0.00001 0.00000 -0.00241 -0.00241 -0.00063 D17 -2.02786 -0.00002 0.00000 -0.00295 -0.00295 -2.03081 D18 1.00418 0.00001 0.00000 -0.00075 -0.00075 1.00342 D19 -2.09031 0.00000 0.00000 -0.00243 -0.00243 -2.09274 D20 2.03253 -0.00001 0.00000 -0.00258 -0.00258 2.02994 D21 0.00289 -0.00001 0.00000 -0.00313 -0.00313 -0.00024 D22 3.03492 0.00001 0.00000 -0.00093 -0.00093 3.03400 D23 0.56316 -0.00003 0.00000 0.00205 0.00205 0.56521 D24 -2.96367 0.00002 0.00000 0.00016 0.00016 -2.96351 D25 -1.19475 0.00007 0.00000 0.00103 0.00103 -1.19372 D26 2.72206 -0.00005 0.00000 0.00208 0.00208 2.72414 D27 -0.80477 0.00000 0.00000 0.00019 0.00019 -0.80458 D28 0.96415 0.00006 0.00000 0.00106 0.00106 0.96521 D29 -1.54502 -0.00005 0.00000 0.00245 0.00245 -1.54257 D30 1.21133 0.00000 0.00000 0.00057 0.00057 1.21189 D31 2.98025 0.00006 0.00000 0.00143 0.00143 2.98169 D32 2.18277 -0.00008 0.00000 0.00125 0.00125 2.18401 D33 -1.34407 -0.00003 0.00000 -0.00064 -0.00064 -1.34471 D34 0.42486 0.00003 0.00000 0.00023 0.00023 0.42508 D35 2.44615 0.00002 0.00000 0.00046 0.00046 2.44661 D36 0.95867 0.00003 0.00000 -0.00020 -0.00020 0.95847 D37 0.52248 0.00000 0.00000 0.00047 0.00047 0.52295 D38 -0.96500 0.00001 0.00000 -0.00019 -0.00019 -0.96519 D39 -1.99282 0.00002 0.00000 0.00062 0.00062 -1.99220 D40 2.80289 0.00003 0.00000 -0.00004 -0.00004 2.80284 D41 -0.89016 0.00007 0.00000 0.00420 0.00420 -0.88596 D42 -2.37763 0.00008 0.00000 0.00354 0.00354 -2.37410 D43 -0.58890 0.00001 0.00000 -0.00126 -0.00126 -0.59016 D44 2.72198 0.00004 0.00000 -0.00100 -0.00100 2.72098 D45 2.95193 -0.00005 0.00000 0.00077 0.00077 2.95270 D46 -0.02037 -0.00002 0.00000 0.00102 0.00102 -0.01935 D47 1.14712 -0.00004 0.00000 0.00030 0.00030 1.14743 D48 -1.82518 -0.00001 0.00000 0.00056 0.00056 -1.82462 D49 1.35466 0.00002 0.00000 0.00178 0.00178 1.35644 D50 -2.17221 0.00008 0.00000 -0.00022 -0.00022 -2.17243 D51 -0.37861 -0.00001 0.00000 0.00029 0.00029 -0.37832 D52 1.11271 -0.00005 0.00000 -0.00113 -0.00113 1.11158 D53 3.05953 -0.00006 0.00000 -0.00100 -0.00100 3.05853 D54 -1.11601 -0.00004 0.00000 -0.00121 -0.00121 -1.11722 D55 -0.99796 -0.00005 0.00000 -0.00095 -0.00096 -0.99891 D56 0.94886 -0.00006 0.00000 -0.00083 -0.00083 0.94803 D57 3.05650 -0.00004 0.00000 -0.00103 -0.00103 3.05547 D58 -3.12100 -0.00003 0.00000 -0.00112 -0.00112 -3.12212 D59 -1.17419 -0.00005 0.00000 -0.00099 -0.00099 -1.17518 D60 0.93346 -0.00003 0.00000 -0.00120 -0.00120 0.93226 D61 -0.00023 0.00002 0.00000 0.00063 0.00063 0.00040 D62 -2.97293 0.00001 0.00000 0.00062 0.00062 -2.97231 D63 2.97278 -0.00001 0.00000 0.00038 0.00038 2.97316 D64 0.00008 -0.00002 0.00000 0.00038 0.00038 0.00045 D65 -0.68648 0.00001 0.00000 -0.00012 -0.00012 -0.68660 D66 0.82359 -0.00006 0.00000 -0.00125 -0.00125 0.82234 D67 -0.00579 0.00000 0.00000 0.00024 0.00024 -0.00555 D68 -2.68485 -0.00002 0.00000 -0.00124 -0.00124 -2.68609 D69 3.12504 0.00002 0.00000 0.00033 0.00033 3.12537 D70 0.44598 -0.00001 0.00000 -0.00115 -0.00115 0.44483 D71 0.01037 -0.00002 0.00000 0.00023 0.00023 0.01061 D72 -3.12270 -0.00003 0.00000 0.00016 0.00016 -3.12254 D73 1.86057 -0.00005 0.00000 0.00004 0.00004 1.86061 D74 -0.00090 0.00001 0.00000 -0.00058 -0.00058 -0.00149 D75 -2.65019 -0.00004 0.00000 0.00072 0.00072 -2.64947 D76 -1.77709 -0.00003 0.00000 0.00162 0.00162 -1.77547 D77 2.64462 0.00003 0.00000 0.00100 0.00100 2.64562 D78 -0.00466 -0.00001 0.00000 0.00230 0.00230 -0.00236 D79 -1.94732 0.00007 0.00000 0.00052 0.00052 -1.94680 D80 1.20586 0.00003 0.00000 0.00105 0.00105 1.20691 D81 0.00732 -0.00002 0.00000 0.00075 0.00075 0.00806 D82 -3.12269 -0.00007 0.00000 0.00127 0.00127 -3.12142 D83 2.69000 0.00001 0.00000 -0.00040 -0.00040 2.68960 D84 -0.44001 -0.00003 0.00000 0.00013 0.00013 -0.43988 D85 0.53162 0.00001 0.00000 -0.00004 -0.00004 0.53158 D86 -0.36417 0.00001 0.00000 0.00026 0.00026 -0.36391 D87 -1.40390 0.00007 0.00000 -0.00046 -0.00046 -1.40435 D88 -2.29969 0.00006 0.00000 -0.00016 -0.00016 -2.29985 D89 2.28999 0.00001 0.00000 0.00094 0.00093 2.29093 D90 1.39420 0.00001 0.00000 0.00123 0.00123 1.39543 D91 -0.01094 0.00002 0.00000 -0.00060 -0.00060 -0.01154 D92 3.12149 0.00006 0.00000 -0.00102 -0.00102 3.12047 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003859 0.001800 NO RMS Displacement 0.000818 0.001200 YES Predicted change in Energy=-5.840509D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511599 -1.016139 2.102391 2 6 0 0.770894 -0.511220 2.669998 3 6 0 0.787796 0.995656 2.891052 4 6 0 -0.481048 1.669449 2.493768 5 6 0 -1.694669 0.998434 2.626621 6 6 0 -1.710448 -0.383990 2.424906 7 1 0 1.654685 1.452753 2.343850 8 1 0 1.628673 -0.811383 2.011327 9 1 0 0.930662 -1.029864 3.656790 10 1 0 -0.515870 -2.065666 1.765197 11 1 0 -0.461606 2.771377 2.468682 12 1 0 -2.638140 1.556507 2.725578 13 1 0 -2.666437 -0.925869 2.362926 14 1 0 0.955465 1.205513 3.984612 15 6 0 -1.544136 -0.406655 -0.465032 16 6 0 -0.238827 -0.079691 0.173128 17 6 0 -0.217715 1.313911 0.376525 18 6 0 -1.508908 1.848712 -0.137722 19 8 0 -2.285499 0.780286 -0.628400 20 1 0 0.631922 -0.721203 0.015493 21 1 0 0.672202 1.947594 0.407128 22 8 0 -2.003649 2.960849 -0.227986 23 8 0 -2.073088 -1.431998 -0.863369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490606 0.000000 3 C 2.521455 1.523098 0.000000 4 C 2.714128 2.520661 1.490569 0.000000 5 C 2.394363 2.891355 2.496510 1.393122 0.000000 6 C 1.393150 2.496660 2.891701 2.394322 1.397151 7 H 3.293405 2.178222 1.122436 2.151926 3.391834 8 H 2.151972 1.122377 2.178619 3.292142 3.833879 9 H 2.120486 1.126178 2.170138 3.260649 3.473845 10 H 1.102372 2.211498 3.512661 3.805668 3.394160 11 H 3.805515 3.512126 2.211920 1.102385 2.165345 12 H 3.395445 3.987493 3.475482 2.172451 1.100626 13 H 2.172408 3.475841 3.987845 3.395398 2.171822 14 H 3.260486 2.170127 1.126066 2.121655 2.985001 15 C 2.833595 3.898552 4.320611 3.767607 3.399302 16 C 2.161804 2.727657 3.097973 2.916082 3.049829 17 C 2.914466 3.093294 2.726754 2.162978 2.709955 18 C 3.770954 4.318572 3.895641 2.830790 2.898115 19 O 3.719016 4.678563 4.677400 3.714107 3.315393 20 H 2.397868 2.666421 3.352722 3.618808 3.897200 21 H 3.613726 3.343065 2.662598 2.400295 3.380700 22 O 4.844926 5.305814 4.624127 3.375496 3.477834 23 O 3.377413 4.628255 5.307903 4.839828 4.269687 6 7 8 9 10 6 C 0.000000 7 H 3.834620 0.000000 8 H 3.391672 2.288571 0.000000 9 H 2.984987 2.900243 1.800694 0.000000 10 H 2.165702 4.174376 2.496572 2.596817 0.000000 11 H 3.393798 2.496606 4.173082 4.218939 4.888233 12 H 2.171761 4.311013 4.931811 4.504755 4.306565 13 H 1.100633 4.932576 4.310998 3.824136 2.506264 14 H 3.473657 1.800593 2.900850 2.259423 4.217966 15 C 2.894808 4.645392 4.045105 4.847930 2.963708 16 C 2.707170 3.262791 2.720645 3.795581 2.560377 17 C 3.050735 2.719472 3.255549 4.191919 3.665903 18 C 3.404796 4.040210 4.641005 5.351263 4.464255 19 O 3.317966 4.981117 4.982200 5.655368 4.118293 20 H 3.377230 3.345650 2.232712 3.666546 2.487261 21 H 3.896759 2.227337 3.331703 4.415015 4.400241 22 O 4.279223 4.719333 5.695439 6.295034 5.608219 23 O 3.470242 5.701257 4.727799 5.442064 3.120228 11 12 13 14 15 11 H 0.000000 12 H 2.505834 0.000000 13 H 4.306054 2.508887 0.000000 14 H 2.599628 3.823920 4.504535 0.000000 15 C 4.458524 3.902671 3.086502 5.352235 0.000000 16 C 3.667123 3.866375 3.377059 4.195890 1.489290 17 C 2.561409 3.381622 3.867641 3.795575 2.329797 18 C 2.956602 3.091769 3.910424 4.845665 2.279265 19 O 4.108886 3.460642 3.464695 5.653719 1.408949 20 H 4.405912 4.819319 4.053580 4.423892 2.250572 21 H 2.492819 4.060361 4.819591 3.664603 3.348926 22 O 3.112204 3.331411 4.717913 5.439075 3.406967 23 O 5.600696 4.704358 3.319218 6.295356 1.220570 16 17 18 19 20 16 C 0.000000 17 C 1.408524 0.000000 18 C 2.329907 1.489174 0.000000 19 O 2.360270 2.360161 1.409039 0.000000 20 H 1.092973 2.234707 3.348296 3.343713 0.000000 21 H 2.234863 1.092906 2.250306 3.344088 2.697680 22 O 3.538414 2.503478 1.220560 2.234866 4.534647 23 O 2.503512 3.538327 3.407039 2.234844 2.931673 21 22 23 21 H 0.000000 22 O 2.930910 0.000000 23 O 4.535683 4.439103 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 -1.306418 1.357791 0.291063 2 6 0 -2.401791 0.756696 -0.521803 3 6 0 -2.400214 -0.766385 -0.514681 4 6 0 -1.301675 -1.356311 0.302016 5 6 0 -0.849147 -0.692458 1.440131 6 6 0 -0.851351 0.704680 1.434403 7 1 0 -2.348939 -1.153687 -1.566932 8 1 0 -2.350662 1.134860 -1.577316 9 1 0 -3.377883 1.125799 -0.098386 10 1 0 -1.158653 2.444782 0.182254 11 1 0 -1.148509 -2.443401 0.201866 12 1 0 -0.353967 -1.244170 2.253635 13 1 0 -0.357579 1.264692 2.243086 14 1 0 -3.375314 -1.133597 -0.087647 15 6 0 1.467884 1.139253 -0.242562 16 6 0 0.278382 0.703768 -1.025774 17 6 0 0.277772 -0.704755 -1.024368 18 6 0 1.467882 -1.140012 -0.242172 19 8 0 2.155063 -0.000245 0.220543 20 1 0 -0.139677 1.347600 -1.803784 21 1 0 -0.142535 -1.350076 -1.799834 22 8 0 1.952245 -2.219829 0.056415 23 8 0 1.950913 2.219274 0.057486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574630 0.8572579 0.6505845 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 468.5530673839 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000008 -0.000251 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515026222592E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028867 0.000013680 -0.000022846 2 6 -0.000002673 -0.000039337 0.000114915 3 6 0.000050107 -0.000144482 -0.000173877 4 6 0.000067195 0.000081539 0.000096412 5 6 -0.000011943 -0.000021628 -0.000146014 6 6 -0.000009691 0.000022798 -0.000065611 7 1 0.000012223 0.000029581 0.000006478 8 1 0.000005973 0.000019997 -0.000045010 9 1 -0.000008566 0.000035338 -0.000007855 10 1 0.000005185 0.000011881 -0.000019471 11 1 0.000070295 -0.000015332 -0.000020555 12 1 0.000005457 0.000002972 -0.000023184 13 1 0.000005201 0.000000602 0.000015440 14 1 -0.000111697 0.000020799 -0.000004025 15 6 -0.000024956 -0.000005782 0.000017815 16 6 0.000029487 -0.000049657 0.000148583 17 6 -0.000147820 0.000094972 0.000119614 18 6 0.000016611 -0.000058929 -0.000063577 19 8 0.000049312 0.000000256 -0.000016583 20 1 -0.000008129 -0.000005013 -0.000022484 21 1 0.000011391 0.000002489 -0.000008524 22 8 -0.000032988 -0.000014678 0.000091086 23 8 0.000001157 0.000017934 0.000029272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173877 RMS 0.000058446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225499 RMS 0.000037610 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 24 25 28 29 30 31 32 33 34 35 36 37 38 39 40 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 --- -0.05308 0.00117 0.00496 0.00728 0.01276 Eigenvalues --- 0.01430 0.01557 0.01606 0.02212 0.02426 Eigenvalues --- 0.02579 0.02701 0.03027 0.03162 0.03406 Eigenvalues --- 0.03591 0.03739 0.04382 0.04586 0.05214 Eigenvalues --- 0.05991 0.06651 0.07467 0.08293 0.08733 Eigenvalues --- 0.09361 0.09759 0.10554 0.10978 0.11264 Eigenvalues --- 0.11892 0.13139 0.13796 0.16116 0.17218 Eigenvalues --- 0.18302 0.19256 0.20355 0.25572 0.28071 Eigenvalues --- 0.29199 0.30399 0.30791 0.31936 0.34016 Eigenvalues --- 0.34651 0.35140 0.35939 0.36513 0.36837 Eigenvalues --- 0.37774 0.38512 0.41652 0.41729 0.47402 Eigenvalues --- 0.49639 0.52544 0.69645 0.76283 0.82593 Eigenvalues --- 1.17843 1.20112 1.38714 Eigenvectors required to have negative eigenvalues: R13 D77 D7 D68 D70 1 -0.35955 -0.25182 0.23592 0.21924 0.20144 D1 D23 D75 D43 D76 1 -0.19770 0.19453 0.18547 -0.17540 -0.17488 RFO step: Lambda0=9.793685453D-09 Lambda=-8.26892919D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121669 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81684 -0.00002 0.00000 -0.00007 -0.00007 2.81677 R2 2.63267 0.00000 0.00000 -0.00004 -0.00004 2.63263 R3 2.08318 -0.00001 0.00000 -0.00003 -0.00003 2.08315 R4 2.87824 -0.00004 0.00000 -0.00017 -0.00017 2.87807 R5 2.12099 0.00003 0.00000 0.00013 0.00013 2.12111 R6 2.12817 -0.00002 0.00000 -0.00013 -0.00013 2.12804 R7 2.81677 -0.00005 0.00000 0.00009 0.00009 2.81685 R8 2.12110 0.00002 0.00000 0.00001 0.00001 2.12111 R9 2.12796 -0.00002 0.00000 -0.00006 -0.00006 2.12790 R10 5.03158 -0.00006 0.00000 0.00227 0.00227 5.03385 R11 2.63262 -0.00001 0.00000 0.00005 0.00005 2.63267 R12 2.08321 -0.00001 0.00000 0.00000 0.00000 2.08321 R13 4.08744 -0.00023 0.00000 -0.00109 -0.00109 4.08635 R14 2.64023 -0.00002 0.00000 0.00011 0.00011 2.64034 R15 2.07988 -0.00001 0.00000 -0.00001 -0.00001 2.07987 R16 2.07989 -0.00001 0.00000 0.00000 0.00000 2.07989 R17 4.71075 -0.00002 0.00000 -0.00237 -0.00237 4.70837 R18 2.81435 -0.00001 0.00000 -0.00010 -0.00010 2.81425 R19 2.66253 -0.00002 0.00000 0.00003 0.00003 2.66256 R20 2.30654 -0.00003 0.00000 0.00000 0.00000 2.30654 R21 2.66173 0.00003 0.00000 -0.00001 -0.00001 2.66171 R22 2.06542 0.00000 0.00000 -0.00006 -0.00006 2.06536 R23 2.81413 -0.00004 0.00000 0.00017 0.00017 2.81431 R24 2.06529 0.00008 0.00000 0.00008 0.00008 2.06538 R25 2.66270 -0.00002 0.00000 -0.00009 -0.00009 2.66261 R26 2.30652 -0.00001 0.00000 0.00000 0.00000 2.30652 A1 2.09270 0.00001 0.00000 -0.00015 -0.00015 2.09255 A2 2.02896 0.00000 0.00000 0.00017 0.00017 2.02913 A3 2.09380 0.00000 0.00000 0.00014 0.00014 2.09393 A4 1.98225 -0.00001 0.00000 -0.00007 -0.00007 1.98218 A5 1.92143 -0.00002 0.00000 0.00002 0.00003 1.92146 A6 1.87520 0.00004 0.00000 0.00012 0.00012 1.87531 A7 1.91907 -0.00001 0.00000 0.00000 0.00000 1.91907 A8 1.90380 -0.00001 0.00000 -0.00022 -0.00022 1.90358 A9 1.85733 0.00002 0.00000 0.00016 0.00016 1.85750 A10 1.98132 0.00002 0.00000 0.00011 0.00011 1.98143 A11 1.91847 -0.00002 0.00000 0.00017 0.00017 1.91864 A12 1.90390 0.00002 0.00000 0.00002 0.00002 1.90392 A13 1.79039 -0.00003 0.00000 0.00174 0.00174 1.79213 A14 1.92135 0.00001 0.00000 0.00004 0.00004 1.92139 A15 1.87690 -0.00002 0.00000 -0.00067 -0.00067 1.87623 A16 1.10715 0.00000 0.00000 -0.00104 -0.00104 1.10610 A17 1.85725 0.00000 0.00000 0.00032 0.00033 1.85757 A18 0.96810 0.00002 0.00000 0.00022 0.00022 0.96832 A19 2.57886 0.00002 0.00000 -0.00150 -0.00150 2.57736 A20 2.09257 0.00002 0.00000 0.00004 0.00004 2.09261 A21 2.02963 0.00001 0.00000 -0.00024 -0.00024 2.02939 A22 1.65385 0.00000 0.00000 0.00052 0.00052 1.65437 A23 2.09324 -0.00001 0.00000 0.00002 0.00002 2.09326 A24 1.69132 -0.00011 0.00000 -0.00018 -0.00018 1.69114 A25 1.71114 0.00005 0.00000 0.00011 0.00011 1.71125 A26 2.06310 -0.00001 0.00000 -0.00011 -0.00011 2.06299 A27 2.10727 0.00000 0.00000 0.00008 0.00008 2.10735 A28 2.10019 0.00001 0.00000 0.00002 0.00002 2.10021 A29 2.06312 -0.00001 0.00000 0.00003 0.00003 2.06315 A30 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A31 2.10028 0.00000 0.00000 -0.00004 -0.00004 2.10024 A32 1.26245 -0.00002 0.00000 0.00054 0.00054 1.26299 A33 1.90277 0.00000 0.00000 -0.00002 -0.00002 1.90275 A34 2.35195 0.00000 0.00000 0.00004 0.00004 2.35199 A35 2.02842 0.00000 0.00000 -0.00002 -0.00002 2.02840 A36 1.86736 -0.00002 0.00000 0.00013 0.00013 1.86748 A37 2.10319 0.00000 0.00000 0.00023 0.00023 2.10342 A38 2.20137 0.00002 0.00000 0.00018 0.00018 2.20155 A39 1.87775 -0.00007 0.00000 -0.00020 -0.00020 1.87755 A40 1.74511 -0.00004 0.00000 0.00102 0.00102 1.74613 A41 1.54721 0.00006 0.00000 -0.00004 -0.00004 1.54717 A42 1.86759 0.00001 0.00000 -0.00016 -0.00016 1.86744 A43 2.20176 0.00000 0.00000 0.00018 0.00018 2.20194 A44 2.10303 0.00001 0.00000 -0.00038 -0.00038 2.10265 A45 1.90267 -0.00001 0.00000 0.00006 0.00006 1.90274 A46 2.35211 0.00000 0.00000 -0.00018 -0.00018 2.35193 A47 2.02835 0.00001 0.00000 0.00011 0.00011 2.02846 A48 1.88431 0.00002 0.00000 -0.00002 -0.00002 1.88429 A49 0.88459 0.00000 0.00000 -0.00011 -0.00011 0.88448 A50 1.42445 -0.00009 0.00000 -0.00091 -0.00091 1.42354 A51 1.41457 -0.00007 0.00000 0.00068 0.00068 1.41525 D1 -0.56192 -0.00001 0.00000 -0.00127 -0.00127 -0.56319 D2 -2.72237 0.00003 0.00000 -0.00125 -0.00125 -2.72361 D3 1.54514 0.00000 0.00000 -0.00152 -0.00152 1.54362 D4 2.96663 -0.00003 0.00000 -0.00172 -0.00172 2.96491 D5 0.80618 0.00001 0.00000 -0.00169 -0.00169 0.80448 D6 -1.20950 -0.00002 0.00000 -0.00196 -0.00196 -1.21146 D7 0.58828 -0.00001 0.00000 0.00013 0.00013 0.58841 D8 -2.72289 -0.00001 0.00000 0.00016 0.00017 -2.72272 D9 -2.95467 0.00000 0.00000 0.00060 0.00060 -2.95407 D10 0.01734 0.00001 0.00000 0.00063 0.00063 0.01798 D11 -0.00186 0.00004 0.00000 0.00159 0.00159 -0.00027 D12 -2.16236 0.00003 0.00000 0.00133 0.00133 -2.16103 D13 2.09064 0.00003 0.00000 0.00083 0.00083 2.09147 D14 -1.15831 0.00005 0.00000 0.00207 0.00207 -1.15624 D15 2.15987 -0.00001 0.00000 0.00158 0.00158 2.16145 D16 -0.00063 -0.00001 0.00000 0.00131 0.00131 0.00069 D17 -2.03081 -0.00001 0.00000 0.00081 0.00081 -2.03000 D18 1.00342 0.00001 0.00000 0.00205 0.00205 1.00547 D19 -2.09274 0.00000 0.00000 0.00164 0.00164 -2.09110 D20 2.02994 0.00000 0.00000 0.00138 0.00138 2.03133 D21 -0.00024 0.00000 0.00000 0.00088 0.00088 0.00064 D22 3.03400 0.00002 0.00000 0.00212 0.00212 3.03612 D23 0.56521 -0.00004 0.00000 -0.00100 -0.00100 0.56421 D24 -2.96351 0.00002 0.00000 -0.00146 -0.00146 -2.96497 D25 -1.19372 0.00008 0.00000 -0.00111 -0.00111 -1.19483 D26 2.72414 -0.00006 0.00000 -0.00066 -0.00066 2.72348 D27 -0.80458 0.00001 0.00000 -0.00113 -0.00113 -0.80571 D28 0.96521 0.00006 0.00000 -0.00078 -0.00078 0.96443 D29 -1.54257 -0.00006 0.00000 -0.00063 -0.00063 -1.54320 D30 1.21189 0.00000 0.00000 -0.00109 -0.00109 1.21080 D31 2.98169 0.00006 0.00000 -0.00074 -0.00074 2.98094 D32 2.18401 -0.00009 0.00000 0.00060 0.00060 2.18461 D33 -1.34471 -0.00002 0.00000 0.00013 0.00013 -1.34458 D34 0.42508 0.00003 0.00000 0.00048 0.00048 0.42557 D35 2.44661 0.00003 0.00000 -0.00033 -0.00033 2.44628 D36 0.95847 0.00004 0.00000 -0.00195 -0.00195 0.95652 D37 0.52295 0.00000 0.00000 0.00039 0.00039 0.52335 D38 -0.96519 0.00001 0.00000 -0.00123 -0.00123 -0.96641 D39 -1.99220 0.00002 0.00000 -0.00125 -0.00125 -1.99345 D40 2.80284 0.00004 0.00000 -0.00287 -0.00287 2.79998 D41 -0.88596 0.00006 0.00000 0.00236 0.00235 -0.88360 D42 -2.37410 0.00007 0.00000 0.00073 0.00073 -2.37336 D43 -0.59016 0.00003 0.00000 -0.00012 -0.00012 -0.59028 D44 2.72098 0.00004 0.00000 -0.00008 -0.00008 2.72090 D45 2.95270 -0.00004 0.00000 0.00042 0.00042 2.95312 D46 -0.01935 -0.00002 0.00000 0.00046 0.00046 -0.01889 D47 1.14743 -0.00003 0.00000 0.00039 0.00039 1.14782 D48 -1.82462 -0.00001 0.00000 0.00043 0.00043 -1.82419 D49 1.35644 0.00001 0.00000 0.00106 0.00106 1.35751 D50 -2.17243 0.00008 0.00000 0.00060 0.00060 -2.17183 D51 -0.37832 -0.00001 0.00000 0.00047 0.00047 -0.37785 D52 1.11158 -0.00003 0.00000 -0.00183 -0.00183 1.10975 D53 3.05853 -0.00006 0.00000 -0.00165 -0.00165 3.05688 D54 -1.11722 -0.00004 0.00000 -0.00196 -0.00196 -1.11918 D55 -0.99891 -0.00004 0.00000 -0.00194 -0.00194 -1.00086 D56 0.94803 -0.00006 0.00000 -0.00176 -0.00176 0.94627 D57 3.05547 -0.00004 0.00000 -0.00208 -0.00208 3.05339 D58 -3.12212 -0.00002 0.00000 -0.00195 -0.00195 -3.12408 D59 -1.17518 -0.00004 0.00000 -0.00177 -0.00177 -1.17695 D60 0.93226 -0.00002 0.00000 -0.00208 -0.00208 0.93017 D61 0.00040 0.00001 0.00000 0.00058 0.00058 0.00099 D62 -2.97231 0.00000 0.00000 0.00055 0.00055 -2.97176 D63 2.97316 -0.00001 0.00000 0.00055 0.00055 2.97372 D64 0.00045 -0.00002 0.00000 0.00052 0.00052 0.00097 D65 -0.68660 0.00000 0.00000 -0.00001 -0.00001 -0.68661 D66 0.82234 -0.00006 0.00000 -0.00173 -0.00173 0.82061 D67 -0.00555 -0.00001 0.00000 -0.00019 -0.00019 -0.00574 D68 -2.68609 -0.00001 0.00000 -0.00125 -0.00125 -2.68734 D69 3.12537 0.00001 0.00000 -0.00011 -0.00011 3.12526 D70 0.44483 0.00000 0.00000 -0.00117 -0.00117 0.44366 D71 0.01061 -0.00001 0.00000 0.00028 0.00028 0.01089 D72 -3.12254 -0.00003 0.00000 0.00021 0.00021 -3.12232 D73 1.86061 -0.00005 0.00000 0.00102 0.00102 1.86163 D74 -0.00149 0.00002 0.00000 0.00003 0.00003 -0.00146 D75 -2.64947 -0.00003 0.00000 0.00089 0.00088 -2.64858 D76 -1.77547 -0.00004 0.00000 0.00218 0.00218 -1.77330 D77 2.64562 0.00003 0.00000 0.00118 0.00118 2.64680 D78 -0.00236 -0.00003 0.00000 0.00204 0.00204 -0.00032 D79 -1.94680 0.00006 0.00000 0.00001 0.00001 -1.94679 D80 1.20691 0.00001 0.00000 -0.00002 -0.00002 1.20689 D81 0.00806 -0.00003 0.00000 0.00014 0.00014 0.00821 D82 -3.12142 -0.00008 0.00000 0.00012 0.00012 -3.12130 D83 2.68960 0.00001 0.00000 -0.00047 -0.00047 2.68913 D84 -0.43988 -0.00003 0.00000 -0.00050 -0.00050 -0.44038 D85 0.53158 0.00002 0.00000 0.00037 0.00037 0.53195 D86 -0.36391 0.00001 0.00000 0.00044 0.00044 -0.36347 D87 -1.40435 0.00006 0.00000 0.00062 0.00061 -1.40374 D88 -2.29985 0.00005 0.00000 0.00069 0.00069 -2.29916 D89 2.29093 0.00000 0.00000 0.00149 0.00149 2.29242 D90 1.39543 -0.00001 0.00000 0.00157 0.00157 1.39700 D91 -0.01154 0.00003 0.00000 -0.00027 -0.00027 -0.01180 D92 3.12047 0.00007 0.00000 -0.00025 -0.00025 3.12023 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.005113 0.001800 NO RMS Displacement 0.001217 0.001200 NO Predicted change in Energy=-4.083864D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512081 -1.016112 2.102187 2 6 0 0.770396 -0.512068 2.670512 3 6 0 0.788487 0.994862 2.890492 4 6 0 -0.480159 1.669409 2.493689 5 6 0 -1.694141 0.999030 2.626744 6 6 0 -1.710627 -0.383379 2.424582 7 1 0 1.655404 1.451126 2.342629 8 1 0 1.628502 -0.813502 2.012734 9 1 0 0.928800 -1.029900 3.657875 10 1 0 -0.516777 -2.065336 1.764117 11 1 0 -0.460035 2.771343 2.469325 12 1 0 -2.637307 1.557531 2.726149 13 1 0 -2.666916 -0.924682 2.362220 14 1 0 0.956281 1.205375 3.983876 15 6 0 -1.542972 -0.407117 -0.465099 16 6 0 -0.238128 -0.078625 0.173101 17 6 0 -0.218536 1.314970 0.376638 18 6 0 -1.510461 1.848229 -0.137637 19 8 0 -2.285847 0.778935 -0.628196 20 1 0 0.633256 -0.719457 0.016413 21 1 0 0.670559 1.949915 0.406585 22 8 0 -2.006355 2.959855 -0.227870 23 8 0 -2.070681 -1.433035 -0.863603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490571 0.000000 3 C 2.521293 1.523009 0.000000 4 C 2.714096 2.520714 1.490614 0.000000 5 C 2.394415 2.891242 2.496603 1.393149 0.000000 6 C 1.393127 2.496501 2.891745 2.394319 1.397210 7 H 3.292881 2.178273 1.122442 2.151998 3.391838 8 H 2.152011 1.122444 2.178593 3.292814 3.834351 9 H 2.120493 1.126111 2.169844 3.259872 3.472695 10 H 1.102354 2.211562 3.512441 3.805515 3.394209 11 H 3.805564 3.512154 2.211804 1.102387 2.165385 12 H 3.395520 3.987327 3.475583 2.172520 1.100621 13 H 2.172393 3.475688 3.987923 3.395364 2.171850 14 H 3.260651 2.170043 1.126037 2.121166 2.984816 15 C 2.832767 3.898044 4.319866 3.767753 3.399940 16 C 2.162245 2.728013 3.096857 2.915362 3.049865 17 C 2.915070 3.094821 2.726908 2.162402 2.709281 18 C 3.770680 4.319608 3.896533 2.831498 2.897703 19 O 3.717988 4.678545 4.677533 3.714784 3.315598 20 H 2.397969 2.665719 3.350122 3.617081 3.896640 21 H 3.615387 3.346146 2.663800 2.399759 3.380103 22 O 4.844619 5.307091 4.625637 3.376597 3.477230 23 O 3.376237 4.627081 5.306860 4.840076 4.270743 6 7 8 9 10 6 C 0.000000 7 H 3.834356 0.000000 8 H 3.391815 2.288689 0.000000 9 H 2.984221 2.900571 1.800805 0.000000 10 H 2.165750 4.173553 2.496221 2.597718 0.000000 11 H 3.393855 2.496820 4.173917 4.217934 4.888149 12 H 2.171822 4.311123 4.932332 4.503336 4.306660 13 H 1.100630 4.932271 4.311047 3.823476 2.506376 14 H 3.473894 1.800793 2.900543 2.259090 4.218386 15 C 2.894637 4.643922 4.045127 4.847312 2.961786 16 C 2.707451 3.260744 2.721874 3.796089 2.560468 17 C 3.050377 2.719433 3.258643 4.193007 3.666131 18 C 3.403690 4.041302 4.643491 5.351592 4.463191 19 O 3.316821 4.981074 4.983222 5.654754 4.116145 20 H 3.377279 3.341781 2.232635 3.666601 2.487657 21 H 3.897001 2.228672 3.336742 4.417790 4.401693 22 O 4.277869 4.721462 5.698308 6.295418 5.607085 23 O 3.470386 5.699300 4.726637 5.440880 3.117586 11 12 13 14 15 11 H 0.000000 12 H 2.505955 0.000000 13 H 4.306088 2.508925 0.000000 14 H 2.598476 3.823581 4.504938 0.000000 15 C 4.459395 3.904033 3.086237 5.351614 0.000000 16 C 3.666634 3.866668 3.377435 4.194910 1.489237 17 C 2.560993 3.380753 3.866929 3.795310 2.329857 18 C 2.958342 3.091207 3.908415 4.846128 2.279226 19 O 4.110707 3.461410 3.462674 5.653711 1.408965 20 H 4.404287 4.819121 4.054141 4.421548 2.250639 21 H 2.491563 4.059104 4.819394 3.665104 3.348903 22 O 3.114723 3.330291 4.715351 5.440057 3.406978 23 O 5.601730 4.706471 3.319617 6.294582 1.220569 16 17 18 19 20 16 C 0.000000 17 C 1.408517 0.000000 18 C 2.329841 1.489267 0.000000 19 O 2.360221 2.360254 1.408992 0.000000 20 H 1.092943 2.234772 3.348472 3.343929 0.000000 21 H 2.234995 1.092951 2.250193 3.343994 2.697994 22 O 3.538328 2.503472 1.220559 2.234902 4.534815 23 O 2.503484 3.538385 3.406987 2.234843 2.931706 21 22 23 21 H 0.000000 22 O 2.930593 0.000000 23 O 4.535650 4.439118 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 -1.306083 1.357211 0.292647 2 6 0 -2.402199 0.757464 -0.520148 3 6 0 -2.400206 -0.765537 -0.515903 4 6 0 -1.301921 -1.356872 0.300200 5 6 0 -0.849214 -0.694598 1.439197 6 6 0 -0.850801 0.702605 1.435018 7 1 0 -2.348592 -1.151019 -1.568811 8 1 0 -2.352318 1.137658 -1.575063 9 1 0 -3.377917 1.125246 -0.094897 10 1 0 -1.157440 2.444142 0.184621 11 1 0 -1.149628 -2.443980 0.198913 12 1 0 -0.354364 -1.247446 2.252124 13 1 0 -0.356433 1.261465 2.244131 14 1 0 -3.375055 -1.133835 -0.089306 15 6 0 1.467117 1.139839 -0.242781 16 6 0 0.277976 0.703395 -1.025907 17 6 0 0.278202 -0.705120 -1.024343 18 6 0 1.468665 -1.139386 -0.241959 19 8 0 2.154931 0.000877 0.220748 20 1 0 -0.141280 1.347030 -1.803393 21 1 0 -0.140984 -1.350962 -1.800046 22 8 0 1.953693 -2.218891 0.056673 23 8 0 1.949476 2.220225 0.057028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575299 0.8572767 0.6505805 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 468.5564839119 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000262 -0.000028 -0.000141 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515031856331E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021020 0.000030251 -0.000031090 2 6 0.000044985 -0.000049010 0.000041292 3 6 -0.000012420 -0.000055414 -0.000168219 4 6 0.000048768 0.000090840 0.000088495 5 6 0.000003429 -0.000091628 -0.000152607 6 6 -0.000028951 0.000071251 -0.000049876 7 1 0.000000477 0.000020794 0.000015234 8 1 -0.000024748 0.000024509 -0.000015150 9 1 -0.000000004 -0.000013364 0.000013824 10 1 0.000002073 0.000000403 -0.000005412 11 1 0.000058758 -0.000011218 -0.000027370 12 1 0.000009797 0.000003170 -0.000026647 13 1 0.000003426 0.000001305 0.000015852 14 1 -0.000050173 0.000014752 0.000020373 15 6 -0.000013384 0.000000413 0.000018253 16 6 0.000024629 -0.000072019 0.000181244 17 6 -0.000135227 0.000101346 0.000078123 18 6 0.000034928 -0.000038226 -0.000025976 19 8 0.000046565 0.000010167 -0.000033730 20 1 0.000000386 0.000001620 -0.000047960 21 1 0.000010347 -0.000028547 0.000000030 22 8 -0.000042285 -0.000021502 0.000084124 23 8 -0.000002396 0.000010109 0.000027194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181244 RMS 0.000054319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212677 RMS 0.000035149 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 24 25 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05305 0.00116 0.00418 0.00743 0.01273 Eigenvalues --- 0.01506 0.01554 0.01622 0.02211 0.02447 Eigenvalues --- 0.02570 0.02688 0.03023 0.03157 0.03409 Eigenvalues --- 0.03586 0.03741 0.04350 0.04593 0.05212 Eigenvalues --- 0.05980 0.06646 0.07476 0.08296 0.08743 Eigenvalues --- 0.09341 0.09760 0.10552 0.10961 0.11264 Eigenvalues --- 0.11870 0.13137 0.13796 0.16129 0.17223 Eigenvalues --- 0.18311 0.19255 0.20252 0.25591 0.28069 Eigenvalues --- 0.29227 0.30407 0.30791 0.31933 0.34021 Eigenvalues --- 0.34648 0.35141 0.35940 0.36514 0.36837 Eigenvalues --- 0.37779 0.38501 0.41645 0.41708 0.47412 Eigenvalues --- 0.49639 0.52536 0.69641 0.76257 0.82589 Eigenvalues --- 1.17815 1.20111 1.38222 Eigenvectors required to have negative eigenvalues: R13 D77 D7 D68 D1 1 -0.36657 -0.24574 0.23551 0.21188 -0.20027 D70 D23 D75 D43 D3 1 0.19449 0.19353 0.18958 -0.17737 -0.16954 RFO step: Lambda0=3.014988828D-08 Lambda=-6.73062316D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148262 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81677 0.00000 0.00000 -0.00007 -0.00007 2.81670 R2 2.63263 0.00000 0.00000 -0.00004 -0.00004 2.63259 R3 2.08315 0.00000 0.00000 0.00002 0.00002 2.08316 R4 2.87807 0.00001 0.00000 0.00002 0.00002 2.87809 R5 2.12111 -0.00002 0.00000 -0.00012 -0.00012 2.12099 R6 2.12804 0.00002 0.00000 0.00018 0.00018 2.12822 R7 2.81685 -0.00004 0.00000 -0.00003 -0.00003 2.81683 R8 2.12111 0.00000 0.00000 -0.00004 -0.00004 2.12107 R9 2.12790 0.00002 0.00000 0.00001 0.00001 2.12791 R10 5.03385 -0.00006 0.00000 0.00268 0.00268 5.03653 R11 2.63267 -0.00001 0.00000 -0.00002 -0.00002 2.63265 R12 2.08321 -0.00001 0.00000 0.00001 0.00001 2.08322 R13 4.08635 -0.00021 0.00000 -0.00027 -0.00027 4.08608 R14 2.64034 -0.00007 0.00000 -0.00007 -0.00007 2.64027 R15 2.07987 -0.00001 0.00000 0.00001 0.00001 2.07989 R16 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R17 4.70837 -0.00002 0.00000 -0.00233 -0.00233 4.70604 R18 2.81425 -0.00002 0.00000 -0.00007 -0.00007 2.81418 R19 2.66256 -0.00001 0.00000 0.00001 0.00001 2.66257 R20 2.30654 -0.00002 0.00000 0.00001 0.00001 2.30655 R21 2.66171 0.00004 0.00000 -0.00005 -0.00005 2.66166 R22 2.06536 0.00001 0.00000 -0.00002 -0.00002 2.06535 R23 2.81431 -0.00005 0.00000 0.00006 0.00006 2.81436 R24 2.06538 0.00005 0.00000 -0.00004 -0.00004 2.06534 R25 2.66261 -0.00002 0.00000 -0.00002 -0.00003 2.66258 R26 2.30652 -0.00001 0.00000 0.00000 0.00000 2.30652 A1 2.09255 0.00002 0.00000 -0.00003 -0.00003 2.09252 A2 2.02913 -0.00001 0.00000 0.00007 0.00007 2.02920 A3 2.09393 -0.00001 0.00000 0.00007 0.00007 2.09400 A4 1.98218 -0.00003 0.00000 -0.00012 -0.00012 1.98206 A5 1.92146 -0.00001 0.00000 0.00003 0.00003 1.92148 A6 1.87531 0.00002 0.00000 -0.00016 -0.00016 1.87515 A7 1.91907 0.00000 0.00000 0.00009 0.00009 1.91916 A8 1.90358 0.00002 0.00000 0.00021 0.00021 1.90379 A9 1.85750 0.00000 0.00000 -0.00004 -0.00004 1.85745 A10 1.98143 0.00000 0.00000 0.00011 0.00011 1.98154 A11 1.91864 -0.00002 0.00000 0.00004 0.00004 1.91868 A12 1.90392 0.00002 0.00000 0.00002 0.00002 1.90394 A13 1.79213 -0.00004 0.00000 0.00165 0.00165 1.79378 A14 1.92139 0.00001 0.00000 -0.00007 -0.00007 1.92132 A15 1.87623 -0.00001 0.00000 -0.00037 -0.00037 1.87586 A16 1.10610 0.00000 0.00000 -0.00096 -0.00096 1.10514 A17 1.85757 0.00000 0.00000 0.00028 0.00028 1.85786 A18 0.96832 0.00002 0.00000 -0.00003 -0.00003 0.96829 A19 2.57736 0.00002 0.00000 -0.00148 -0.00148 2.57587 A20 2.09261 0.00002 0.00000 0.00014 0.00014 2.09275 A21 2.02939 0.00001 0.00000 -0.00027 -0.00027 2.02912 A22 1.65437 0.00000 0.00000 0.00040 0.00040 1.65477 A23 2.09326 0.00000 0.00000 0.00022 0.00022 2.09348 A24 1.69114 -0.00010 0.00000 -0.00053 -0.00053 1.69062 A25 1.71125 0.00004 0.00000 -0.00009 -0.00009 1.71116 A26 2.06299 0.00001 0.00000 0.00009 0.00009 2.06308 A27 2.10735 -0.00001 0.00000 -0.00007 -0.00007 2.10728 A28 2.10021 0.00000 0.00000 -0.00003 -0.00003 2.10018 A29 2.06315 -0.00001 0.00000 -0.00007 -0.00007 2.06309 A30 2.10716 0.00001 0.00000 0.00006 0.00006 2.10722 A31 2.10024 0.00000 0.00000 0.00002 0.00002 2.10026 A32 1.26299 -0.00002 0.00000 0.00079 0.00079 1.26378 A33 1.90275 0.00000 0.00000 -0.00003 -0.00003 1.90272 A34 2.35199 0.00000 0.00000 0.00003 0.00003 2.35203 A35 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A36 1.86748 -0.00002 0.00000 0.00005 0.00005 1.86754 A37 2.10342 0.00001 0.00000 0.00015 0.00015 2.10357 A38 2.20155 0.00001 0.00000 0.00006 0.00006 2.20160 A39 1.87755 -0.00006 0.00000 -0.00024 -0.00024 1.87731 A40 1.74613 -0.00005 0.00000 0.00083 0.00083 1.74696 A41 1.54717 0.00006 0.00000 -0.00011 -0.00011 1.54705 A42 1.86744 0.00002 0.00000 -0.00002 -0.00002 1.86742 A43 2.20194 -0.00001 0.00000 -0.00001 -0.00001 2.20193 A44 2.10265 0.00001 0.00000 -0.00018 -0.00018 2.10247 A45 1.90274 -0.00001 0.00000 -0.00003 -0.00003 1.90270 A46 2.35193 0.00002 0.00000 0.00005 0.00005 2.35199 A47 2.02846 0.00000 0.00000 -0.00002 -0.00002 2.02844 A48 1.88429 0.00002 0.00000 0.00004 0.00004 1.88433 A49 0.88448 0.00000 0.00000 -0.00019 -0.00019 0.88429 A50 1.42354 -0.00008 0.00000 -0.00090 -0.00090 1.42264 A51 1.41525 -0.00006 0.00000 0.00087 0.00087 1.41612 D1 -0.56319 -0.00001 0.00000 -0.00120 -0.00120 -0.56439 D2 -2.72361 0.00003 0.00000 -0.00125 -0.00125 -2.72487 D3 1.54362 0.00001 0.00000 -0.00113 -0.00113 1.54250 D4 2.96491 -0.00002 0.00000 -0.00151 -0.00151 2.96340 D5 0.80448 0.00002 0.00000 -0.00156 -0.00156 0.80292 D6 -1.21146 0.00000 0.00000 -0.00144 -0.00144 -1.21290 D7 0.58841 0.00000 0.00000 0.00007 0.00007 0.58848 D8 -2.72272 0.00000 0.00000 0.00019 0.00019 -2.72253 D9 -2.95407 0.00001 0.00000 0.00039 0.00039 -2.95368 D10 0.01798 0.00001 0.00000 0.00051 0.00051 0.01849 D11 -0.00027 0.00003 0.00000 0.00172 0.00172 0.00145 D12 -2.16103 0.00003 0.00000 0.00171 0.00171 -2.15932 D13 2.09147 0.00003 0.00000 0.00134 0.00134 2.09281 D14 -1.15624 0.00004 0.00000 0.00215 0.00215 -1.15409 D15 2.16145 -0.00001 0.00000 0.00174 0.00174 2.16319 D16 0.00069 -0.00001 0.00000 0.00173 0.00173 0.00241 D17 -2.03000 0.00000 0.00000 0.00136 0.00136 -2.02864 D18 1.00547 0.00000 0.00000 0.00217 0.00217 1.00765 D19 -2.09110 0.00000 0.00000 0.00186 0.00186 -2.08924 D20 2.03133 0.00000 0.00000 0.00184 0.00184 2.03317 D21 0.00064 0.00001 0.00000 0.00147 0.00147 0.00212 D22 3.03612 0.00002 0.00000 0.00229 0.00229 3.03840 D23 0.56421 -0.00004 0.00000 -0.00143 -0.00143 0.56278 D24 -2.96497 0.00002 0.00000 -0.00113 -0.00113 -2.96611 D25 -1.19483 0.00007 0.00000 -0.00108 -0.00108 -1.19591 D26 2.72348 -0.00006 0.00000 -0.00136 -0.00136 2.72212 D27 -0.80571 0.00001 0.00000 -0.00106 -0.00106 -0.80677 D28 0.96443 0.00006 0.00000 -0.00101 -0.00101 0.96343 D29 -1.54320 -0.00006 0.00000 -0.00126 -0.00126 -1.54446 D30 1.21080 0.00000 0.00000 -0.00097 -0.00097 1.20983 D31 2.98094 0.00005 0.00000 -0.00091 -0.00091 2.98003 D32 2.18461 -0.00009 0.00000 0.00009 0.00009 2.18470 D33 -1.34458 -0.00002 0.00000 0.00038 0.00038 -1.34420 D34 0.42557 0.00003 0.00000 0.00043 0.00043 0.42600 D35 2.44628 0.00002 0.00000 -0.00027 -0.00027 2.44601 D36 0.95652 0.00004 0.00000 -0.00214 -0.00214 0.95438 D37 0.52335 0.00000 0.00000 0.00041 0.00041 0.52375 D38 -0.96641 0.00001 0.00000 -0.00147 -0.00146 -0.96788 D39 -1.99345 0.00002 0.00000 -0.00130 -0.00130 -1.99475 D40 2.79998 0.00004 0.00000 -0.00317 -0.00317 2.79680 D41 -0.88360 0.00003 0.00000 0.00163 0.00163 -0.88198 D42 -2.37336 0.00005 0.00000 -0.00024 -0.00024 -2.37361 D43 -0.59028 0.00002 0.00000 0.00029 0.00029 -0.58999 D44 2.72090 0.00004 0.00000 0.00035 0.00035 2.72124 D45 2.95312 -0.00005 0.00000 0.00010 0.00010 2.95322 D46 -0.01889 -0.00003 0.00000 0.00015 0.00015 -0.01874 D47 1.14782 -0.00003 0.00000 0.00048 0.00048 1.14830 D48 -1.82419 -0.00001 0.00000 0.00053 0.00053 -1.82366 D49 1.35751 0.00001 0.00000 0.00095 0.00095 1.35846 D50 -2.17183 0.00008 0.00000 0.00123 0.00123 -2.17060 D51 -0.37785 -0.00001 0.00000 0.00060 0.00060 -0.37725 D52 1.10975 -0.00004 0.00000 -0.00223 -0.00223 1.10753 D53 3.05688 -0.00005 0.00000 -0.00198 -0.00198 3.05489 D54 -1.11918 -0.00003 0.00000 -0.00212 -0.00212 -1.12131 D55 -1.00086 -0.00004 0.00000 -0.00236 -0.00236 -1.00321 D56 0.94627 -0.00005 0.00000 -0.00211 -0.00211 0.94415 D57 3.05339 -0.00003 0.00000 -0.00226 -0.00226 3.05114 D58 -3.12408 -0.00002 0.00000 -0.00244 -0.00244 -3.12651 D59 -1.17695 -0.00004 0.00000 -0.00219 -0.00219 -1.17915 D60 0.93017 -0.00002 0.00000 -0.00234 -0.00234 0.92784 D61 0.00099 0.00000 0.00000 0.00042 0.00042 0.00141 D62 -2.97176 0.00000 0.00000 0.00029 0.00029 -2.97147 D63 2.97372 -0.00002 0.00000 0.00036 0.00036 2.97408 D64 0.00097 -0.00002 0.00000 0.00023 0.00023 0.00121 D65 -0.68661 0.00000 0.00000 0.00004 0.00004 -0.68657 D66 0.82061 -0.00005 0.00000 -0.00181 -0.00181 0.81880 D67 -0.00574 -0.00001 0.00000 -0.00030 -0.00030 -0.00604 D68 -2.68734 0.00000 0.00000 -0.00082 -0.00082 -2.68816 D69 3.12526 0.00001 0.00000 -0.00034 -0.00034 3.12492 D70 0.44366 0.00001 0.00000 -0.00087 -0.00087 0.44280 D71 0.01089 -0.00001 0.00000 -0.00005 -0.00005 0.01084 D72 -3.12232 -0.00003 0.00000 -0.00001 -0.00001 -3.12234 D73 1.86163 -0.00004 0.00000 0.00133 0.00133 1.86296 D74 -0.00146 0.00003 0.00000 0.00050 0.00050 -0.00096 D75 -2.64858 -0.00003 0.00000 0.00098 0.00098 -2.64760 D76 -1.77330 -0.00005 0.00000 0.00192 0.00192 -1.77138 D77 2.64680 0.00002 0.00000 0.00109 0.00109 2.64789 D78 -0.00032 -0.00004 0.00000 0.00157 0.00157 0.00125 D79 -1.94679 0.00004 0.00000 -0.00061 -0.00061 -1.94740 D80 1.20689 0.00000 0.00000 -0.00065 -0.00065 1.20623 D81 0.00821 -0.00004 0.00000 -0.00055 -0.00055 0.00766 D82 -3.12130 -0.00008 0.00000 -0.00059 -0.00059 -3.12189 D83 2.68913 0.00000 0.00000 -0.00094 -0.00094 2.68819 D84 -0.44038 -0.00003 0.00000 -0.00098 -0.00098 -0.44136 D85 0.53195 0.00001 0.00000 0.00035 0.00034 0.53229 D86 -0.36347 0.00000 0.00000 0.00052 0.00052 -0.36295 D87 -1.40374 0.00005 0.00000 0.00074 0.00074 -1.40300 D88 -2.29916 0.00004 0.00000 0.00091 0.00092 -2.29824 D89 2.29242 -0.00001 0.00000 0.00123 0.00123 2.29365 D90 1.39700 -0.00002 0.00000 0.00140 0.00140 1.39840 D91 -0.01180 0.00003 0.00000 0.00036 0.00036 -0.01144 D92 3.12023 0.00006 0.00000 0.00040 0.00040 3.12062 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006970 0.001800 NO RMS Displacement 0.001483 0.001200 NO Predicted change in Energy=-3.213591D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512823 -1.015863 2.101978 2 6 0 0.769747 -0.512952 2.670996 3 6 0 0.789225 0.994116 2.889998 4 6 0 -0.479171 1.669546 2.493950 5 6 0 -1.693544 0.999867 2.626840 6 6 0 -1.711017 -0.382420 2.424191 7 1 0 1.655995 1.449372 2.341104 8 1 0 1.628007 -0.815791 2.014171 9 1 0 0.926671 -1.030548 3.658826 10 1 0 -0.518100 -2.064854 1.763165 11 1 0 -0.458122 2.771480 2.470065 12 1 0 -2.636331 1.558982 2.726467 13 1 0 -2.667682 -0.923009 2.361440 14 1 0 0.957758 1.205209 3.983160 15 6 0 -1.541389 -0.407830 -0.465278 16 6 0 -0.237140 -0.077540 0.173129 17 6 0 -0.219424 1.316058 0.376652 18 6 0 -1.512292 1.847500 -0.137223 19 8 0 -2.285986 0.777177 -0.628169 20 1 0 0.635108 -0.717340 0.017109 21 1 0 0.668751 1.952284 0.405890 22 8 0 -2.010043 2.958342 -0.226870 23 8 0 -2.067536 -1.434422 -0.864127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490533 0.000000 3 C 2.521174 1.523021 0.000000 4 C 2.714074 2.520801 1.490600 0.000000 5 C 2.394316 2.891085 2.496683 1.393138 0.000000 6 C 1.393104 2.496426 2.891891 2.394342 1.397171 7 H 3.292162 2.178296 1.122423 2.151923 3.391623 8 H 2.151951 1.122382 2.178621 3.293522 3.834668 9 H 2.120409 1.126206 2.170081 3.259423 3.471759 10 H 1.102363 2.211585 3.512285 3.805431 3.394130 11 H 3.805581 3.512197 2.211616 1.102394 2.165516 12 H 3.395453 3.987149 3.475666 2.172471 1.100629 13 H 2.172409 3.475614 3.988101 3.395362 2.171828 14 H 3.261076 2.170069 1.126040 2.120878 2.985159 15 C 2.831687 3.897257 4.319154 3.768399 3.400876 16 C 2.162616 2.728139 3.095682 2.914978 3.050018 17 C 2.915594 3.096409 2.727257 2.162261 2.708570 18 C 3.769855 4.320362 3.897347 2.832327 2.896787 19 O 3.716558 4.678294 4.677765 3.715983 3.315970 20 H 2.398654 2.665149 3.347586 3.615742 3.896424 21 H 3.617005 3.349371 2.665219 2.399512 3.379372 22 O 4.843501 5.307989 4.626981 3.377488 3.475551 23 O 3.374922 4.625622 5.305877 4.840888 4.272292 6 7 8 9 10 6 C 0.000000 7 H 3.833944 0.000000 8 H 3.391903 2.288805 0.000000 9 H 2.983587 2.901432 1.800801 0.000000 10 H 2.165777 4.172587 2.495784 2.598208 0.000000 11 H 3.393956 2.496816 4.174720 4.217372 4.888091 12 H 2.171778 4.310984 4.932697 4.502216 4.306628 13 H 1.100629 4.931814 4.311037 3.822846 2.506481 14 H 3.474667 1.800972 2.900102 2.259373 4.218986 15 C 2.894555 4.642008 4.044647 4.846373 2.959527 16 C 2.707867 3.258148 2.722724 3.796414 2.560580 17 C 3.049933 2.719198 3.261786 4.194372 3.666359 18 C 3.401893 4.042109 4.645761 5.351793 4.461659 19 O 3.315442 4.980727 4.983859 5.653969 4.113519 20 H 3.377946 3.337335 2.232442 3.666771 2.488853 21 H 3.897136 2.229938 3.342001 4.421018 4.403203 22 O 4.275305 4.723485 5.701031 6.295567 5.605232 23 O 3.470857 5.696880 4.724864 5.439254 3.114620 11 12 13 14 15 11 H 0.000000 12 H 2.506090 0.000000 13 H 4.306183 2.508886 0.000000 14 H 2.597572 3.823861 4.505897 0.000000 15 C 4.460686 3.905700 3.086143 5.351283 0.000000 16 C 3.666287 3.867022 3.378025 4.193991 1.489201 17 C 2.560783 3.379657 3.866105 3.795385 2.329856 18 C 2.960230 3.089891 3.905632 4.846777 2.279250 19 O 4.113075 3.462303 3.460359 5.654153 1.408972 20 H 4.402728 4.819189 4.055442 4.419261 2.250695 21 H 2.490330 4.057503 4.819053 3.665857 3.348700 22 O 3.117184 3.327559 4.711340 5.441110 3.406992 23 O 5.603272 4.709178 3.320541 6.294144 1.220574 16 17 18 19 20 16 C 0.000000 17 C 1.408492 0.000000 18 C 2.329830 1.489297 0.000000 19 O 2.360168 2.360241 1.408979 0.000000 20 H 1.092934 2.234772 3.348664 3.344063 0.000000 21 H 2.234949 1.092929 2.250089 3.343744 2.697995 22 O 3.538328 2.503528 1.220558 2.234875 4.535084 23 O 2.503473 3.538388 3.407007 2.234853 2.931734 21 22 23 21 H 0.000000 22 O 2.930611 0.000000 23 O 4.535414 4.439119 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 -1.305054 1.356661 0.295072 2 6 0 -2.402204 0.759285 -0.518003 3 6 0 -2.400492 -0.763735 -0.517488 4 6 0 -1.302887 -1.357410 0.297805 5 6 0 -0.849422 -0.697428 1.437816 6 6 0 -0.849719 0.699742 1.436066 7 1 0 -2.348309 -1.146677 -1.571274 8 1 0 -2.353436 1.142122 -1.571947 9 1 0 -3.377339 1.126456 -0.090644 10 1 0 -1.155199 2.443584 0.188553 11 1 0 -1.151769 -2.444502 0.194522 12 1 0 -0.354904 -1.252125 2.249694 13 1 0 -0.354483 1.256759 2.245916 14 1 0 -3.375507 -1.132916 -0.092026 15 6 0 1.466621 1.140244 -0.242916 16 6 0 0.277645 0.703332 -1.025962 17 6 0 0.278544 -0.705160 -1.024700 18 6 0 1.468947 -1.139005 -0.241932 19 8 0 2.154839 0.001525 0.220632 20 1 0 -0.142450 1.346976 -1.802974 21 1 0 -0.139657 -1.351017 -1.800889 22 8 0 1.954160 -2.218308 0.057125 23 8 0 1.948648 2.220807 0.056808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575700 0.8573491 0.6506122 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 468.5627765956 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000430 -0.000039 0.000004 Ang= -0.05 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) = -0.515036055301E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011713 -0.000001743 -0.000045968 2 6 0.000026013 -0.000049812 0.000090287 3 6 -0.000029532 -0.000077407 -0.000139694 4 6 0.000029017 0.000094320 0.000072858 5 6 -0.000012737 -0.000001429 -0.000130916 6 6 -0.000004105 0.000004024 -0.000046877 7 1 0.000010613 0.000020727 0.000020908 8 1 0.000006131 0.000024832 -0.000033048 9 1 -0.000000378 0.000031448 -0.000024537 10 1 -0.000000401 0.000003947 0.000003809 11 1 0.000031487 -0.000014380 -0.000021890 12 1 0.000008677 0.000004168 -0.000026320 13 1 0.000003446 0.000001038 0.000010917 14 1 -0.000013196 0.000004483 0.000017907 15 6 -0.000006504 0.000003026 0.000006917 16 6 -0.000002013 -0.000066822 0.000157269 17 6 -0.000102898 0.000079072 0.000057696 18 6 0.000025506 -0.000042707 -0.000030291 19 8 0.000026848 0.000011397 -0.000033336 20 1 -0.000006948 0.000002064 -0.000040312 21 1 0.000033215 -0.000019462 0.000022160 22 8 -0.000031303 -0.000023276 0.000080832 23 8 -0.000002653 0.000012491 0.000031627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157269 RMS 0.000046574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186930 RMS 0.000031078 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 24 25 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 --- -0.05274 0.00115 0.00423 0.00741 0.01272 Eigenvalues --- 0.01502 0.01552 0.01630 0.02209 0.02466 Eigenvalues --- 0.02564 0.02669 0.03021 0.03150 0.03396 Eigenvalues --- 0.03577 0.03739 0.04318 0.04595 0.05211 Eigenvalues --- 0.05968 0.06623 0.07498 0.08297 0.08750 Eigenvalues --- 0.09313 0.09755 0.10548 0.10933 0.11265 Eigenvalues --- 0.11845 0.13133 0.13769 0.16145 0.17225 Eigenvalues --- 0.18318 0.19256 0.20020 0.25605 0.28080 Eigenvalues --- 0.29220 0.30410 0.30770 0.31948 0.34024 Eigenvalues --- 0.34592 0.35145 0.35942 0.36516 0.36834 Eigenvalues --- 0.37779 0.38465 0.41624 0.41684 0.47399 Eigenvalues --- 0.49640 0.52503 0.69626 0.76219 0.82587 Eigenvalues --- 1.17746 1.20109 1.37159 Eigenvectors required to have negative eigenvalues: R13 D77 D7 D68 D1 1 -0.36677 -0.24501 0.23628 0.21086 -0.20048 D75 D70 D23 D43 D3 1 0.19370 0.19300 0.19172 -0.17472 -0.17060 RFO step: Lambda0=7.840716323D-09 Lambda=-4.29315005D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087770 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81670 0.00001 0.00000 0.00003 0.00003 2.81673 R2 2.63259 0.00001 0.00000 -0.00001 0.00000 2.63258 R3 2.08316 0.00000 0.00000 -0.00002 -0.00002 2.08314 R4 2.87809 -0.00002 0.00000 -0.00010 -0.00010 2.87800 R5 2.12099 0.00002 0.00000 0.00010 0.00010 2.12109 R6 2.12822 -0.00004 0.00000 -0.00020 -0.00020 2.12802 R7 2.81683 -0.00001 0.00000 0.00002 0.00002 2.81685 R8 2.12107 0.00001 0.00000 0.00002 0.00002 2.12109 R9 2.12791 0.00002 0.00000 0.00004 0.00004 2.12795 R10 5.03653 -0.00006 0.00000 0.00175 0.00175 5.03828 R11 2.63265 -0.00002 0.00000 0.00000 0.00000 2.63265 R12 2.08322 -0.00001 0.00000 -0.00002 -0.00002 2.08321 R13 4.08608 -0.00019 0.00000 -0.00032 -0.00032 4.08576 R14 2.64027 0.00001 0.00000 0.00015 0.00015 2.64042 R15 2.07989 -0.00001 0.00000 -0.00002 -0.00002 2.07987 R16 2.07989 0.00000 0.00000 0.00000 0.00000 2.07988 R17 4.70604 -0.00002 0.00000 -0.00116 -0.00116 4.70488 R18 2.81418 -0.00001 0.00000 -0.00003 -0.00003 2.81415 R19 2.66257 -0.00001 0.00000 0.00000 0.00000 2.66257 R20 2.30655 -0.00002 0.00000 0.00000 0.00000 2.30655 R21 2.66166 0.00003 0.00000 0.00004 0.00004 2.66171 R22 2.06535 0.00000 0.00000 -0.00003 -0.00003 2.06531 R23 2.81436 -0.00004 0.00000 0.00009 0.00009 2.81445 R24 2.06534 0.00007 0.00000 0.00007 0.00007 2.06541 R25 2.66258 -0.00002 0.00000 -0.00005 -0.00005 2.66254 R26 2.30652 -0.00001 0.00000 0.00000 0.00000 2.30652 A1 2.09252 0.00001 0.00000 -0.00008 -0.00008 2.09244 A2 2.02920 0.00000 0.00000 0.00004 0.00004 2.02925 A3 2.09400 0.00000 0.00000 0.00004 0.00004 2.09404 A4 1.98206 -0.00001 0.00000 -0.00004 -0.00004 1.98202 A5 1.92148 -0.00001 0.00000 0.00000 0.00000 1.92149 A6 1.87515 0.00003 0.00000 0.00011 0.00011 1.87526 A7 1.91916 -0.00001 0.00000 -0.00007 -0.00007 1.91909 A8 1.90379 -0.00001 0.00000 -0.00019 -0.00019 1.90360 A9 1.85745 0.00001 0.00000 0.00020 0.00020 1.85766 A10 1.98154 0.00001 0.00000 0.00011 0.00011 1.98165 A11 1.91868 -0.00002 0.00000 0.00011 0.00011 1.91879 A12 1.90394 0.00001 0.00000 -0.00002 -0.00002 1.90392 A13 1.79378 -0.00003 0.00000 0.00105 0.00105 1.79483 A14 1.92132 0.00001 0.00000 -0.00006 -0.00006 1.92126 A15 1.87586 0.00000 0.00000 -0.00022 -0.00022 1.87564 A16 1.10514 0.00000 0.00000 -0.00061 -0.00061 1.10453 A17 1.85786 -0.00001 0.00000 0.00006 0.00006 1.85792 A18 0.96829 0.00003 0.00000 0.00005 0.00005 0.96834 A19 2.57587 0.00002 0.00000 -0.00092 -0.00092 2.57495 A20 2.09275 0.00002 0.00000 0.00024 0.00024 2.09299 A21 2.02912 0.00001 0.00000 -0.00023 -0.00023 2.02889 A22 1.65477 0.00000 0.00000 0.00021 0.00021 1.65498 A23 2.09348 -0.00001 0.00000 0.00007 0.00007 2.09355 A24 1.69062 -0.00009 0.00000 -0.00055 -0.00055 1.69007 A25 1.71116 0.00004 0.00000 0.00016 0.00016 1.71132 A26 2.06308 -0.00001 0.00000 -0.00008 -0.00008 2.06301 A27 2.10728 0.00000 0.00000 0.00006 0.00006 2.10734 A28 2.10018 0.00001 0.00000 0.00003 0.00003 2.10021 A29 2.06309 0.00000 0.00000 0.00006 0.00006 2.06315 A30 2.10722 0.00000 0.00000 0.00000 0.00000 2.10722 A31 2.10026 0.00000 0.00000 -0.00007 -0.00007 2.10019 A32 1.26378 -0.00002 0.00000 0.00039 0.00039 1.26417 A33 1.90272 0.00001 0.00000 0.00002 0.00002 1.90273 A34 2.35203 0.00000 0.00000 -0.00001 -0.00001 2.35202 A35 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A36 1.86754 -0.00002 0.00000 0.00006 0.00006 1.86760 A37 2.10357 0.00000 0.00000 0.00005 0.00005 2.10362 A38 2.20160 0.00001 0.00000 0.00008 0.00008 2.20169 A39 1.87731 -0.00005 0.00000 -0.00014 -0.00014 1.87717 A40 1.74696 -0.00004 0.00000 0.00039 0.00039 1.74735 A41 1.54705 0.00004 0.00000 0.00000 0.00000 1.54706 A42 1.86742 0.00001 0.00000 -0.00012 -0.00012 1.86730 A43 2.20193 0.00001 0.00000 0.00025 0.00025 2.20218 A44 2.10247 0.00001 0.00000 -0.00025 -0.00025 2.10222 A45 1.90270 0.00000 0.00000 0.00008 0.00008 1.90279 A46 2.35199 0.00000 0.00000 -0.00010 -0.00010 2.35189 A47 2.02844 0.00000 0.00000 0.00002 0.00002 2.02846 A48 1.88433 0.00000 0.00000 -0.00004 -0.00004 1.88429 A49 0.88429 0.00001 0.00000 -0.00017 -0.00017 0.88413 A50 1.42264 -0.00006 0.00000 -0.00071 -0.00071 1.42193 A51 1.41612 -0.00005 0.00000 0.00052 0.00052 1.41664 D1 -0.56439 0.00000 0.00000 -0.00073 -0.00073 -0.56512 D2 -2.72487 0.00003 0.00000 -0.00061 -0.00061 -2.72548 D3 1.54250 0.00000 0.00000 -0.00091 -0.00091 1.54158 D4 2.96340 -0.00001 0.00000 -0.00075 -0.00075 2.96265 D5 0.80292 0.00002 0.00000 -0.00063 -0.00063 0.80230 D6 -1.21290 -0.00001 0.00000 -0.00093 -0.00093 -1.21383 D7 0.58848 -0.00001 0.00000 0.00014 0.00014 0.58862 D8 -2.72253 -0.00001 0.00000 0.00008 0.00008 -2.72246 D9 -2.95368 0.00000 0.00000 0.00015 0.00015 -2.95353 D10 0.01849 0.00000 0.00000 0.00009 0.00009 0.01858 D11 0.00145 0.00002 0.00000 0.00116 0.00116 0.00261 D12 -2.15932 0.00002 0.00000 0.00107 0.00107 -2.15826 D13 2.09281 0.00004 0.00000 0.00094 0.00094 2.09375 D14 -1.15409 0.00004 0.00000 0.00142 0.00142 -1.15267 D15 2.16319 -0.00001 0.00000 0.00107 0.00107 2.16426 D16 0.00241 -0.00001 0.00000 0.00099 0.00099 0.00340 D17 -2.02864 0.00001 0.00000 0.00086 0.00086 -2.02778 D18 1.00765 0.00001 0.00000 0.00134 0.00134 1.00899 D19 -2.08924 -0.00001 0.00000 0.00117 0.00117 -2.08807 D20 2.03317 -0.00001 0.00000 0.00108 0.00108 2.03425 D21 0.00212 0.00001 0.00000 0.00096 0.00096 0.00307 D22 3.03840 0.00001 0.00000 0.00144 0.00144 3.03984 D23 0.56278 -0.00003 0.00000 -0.00109 -0.00109 0.56169 D24 -2.96611 0.00002 0.00000 -0.00088 -0.00088 -2.96699 D25 -1.19591 0.00007 0.00000 -0.00063 -0.00063 -1.19654 D26 2.72212 -0.00005 0.00000 -0.00091 -0.00091 2.72121 D27 -0.80677 0.00001 0.00000 -0.00070 -0.00070 -0.80747 D28 0.96343 0.00006 0.00000 -0.00045 -0.00045 0.96298 D29 -1.54446 -0.00005 0.00000 -0.00099 -0.00099 -1.54545 D30 1.20983 0.00000 0.00000 -0.00077 -0.00077 1.20906 D31 2.98003 0.00005 0.00000 -0.00052 -0.00052 2.97951 D32 2.18470 -0.00008 0.00000 -0.00015 -0.00015 2.18455 D33 -1.34420 -0.00002 0.00000 0.00007 0.00007 -1.34413 D34 0.42600 0.00003 0.00000 0.00032 0.00032 0.42632 D35 2.44601 0.00002 0.00000 -0.00011 -0.00011 2.44590 D36 0.95438 0.00004 0.00000 -0.00137 -0.00137 0.95301 D37 0.52375 0.00000 0.00000 0.00027 0.00027 0.52402 D38 -0.96788 0.00002 0.00000 -0.00098 -0.00098 -0.96886 D39 -1.99475 0.00002 0.00000 -0.00065 -0.00065 -1.99541 D40 2.79680 0.00004 0.00000 -0.00191 -0.00191 2.79489 D41 -0.88198 0.00002 0.00000 0.00102 0.00102 -0.88095 D42 -2.37361 0.00004 0.00000 -0.00023 -0.00023 -2.37384 D43 -0.58999 0.00003 0.00000 0.00055 0.00055 -0.58944 D44 2.72124 0.00004 0.00000 0.00045 0.00045 2.72169 D45 2.95322 -0.00003 0.00000 0.00039 0.00039 2.95361 D46 -0.01874 -0.00002 0.00000 0.00029 0.00029 -0.01845 D47 1.14830 -0.00002 0.00000 0.00052 0.00052 1.14881 D48 -1.82366 -0.00001 0.00000 0.00042 0.00042 -1.82324 D49 1.35846 0.00001 0.00000 0.00069 0.00069 1.35915 D50 -2.17060 0.00007 0.00000 0.00095 0.00095 -2.16966 D51 -0.37725 -0.00001 0.00000 0.00042 0.00042 -0.37683 D52 1.10753 -0.00001 0.00000 -0.00123 -0.00123 1.10630 D53 3.05489 -0.00004 0.00000 -0.00124 -0.00124 3.05365 D54 -1.12131 -0.00002 0.00000 -0.00147 -0.00147 -1.12277 D55 -1.00321 -0.00002 0.00000 -0.00142 -0.00142 -1.00463 D56 0.94415 -0.00004 0.00000 -0.00143 -0.00143 0.94272 D57 3.05114 -0.00003 0.00000 -0.00165 -0.00165 3.04948 D58 -3.12651 0.00000 0.00000 -0.00140 -0.00140 -3.12791 D59 -1.17915 -0.00003 0.00000 -0.00141 -0.00141 -1.18056 D60 0.92784 -0.00001 0.00000 -0.00163 -0.00163 0.92620 D61 0.00141 0.00000 0.00000 -0.00005 -0.00005 0.00135 D62 -2.97147 -0.00001 0.00000 0.00000 0.00000 -2.97147 D63 2.97408 -0.00002 0.00000 0.00005 0.00005 2.97413 D64 0.00121 -0.00002 0.00000 0.00011 0.00011 0.00131 D65 -0.68657 0.00000 0.00000 -0.00005 -0.00005 -0.68662 D66 0.81880 -0.00004 0.00000 -0.00137 -0.00137 0.81743 D67 -0.00604 -0.00001 0.00000 -0.00023 -0.00023 -0.00627 D68 -2.68816 -0.00001 0.00000 -0.00061 -0.00061 -2.68877 D69 3.12492 0.00001 0.00000 -0.00002 -0.00002 3.12490 D70 0.44280 0.00001 0.00000 -0.00041 -0.00041 0.44239 D71 0.01084 -0.00001 0.00000 -0.00002 -0.00002 0.01082 D72 -3.12234 -0.00003 0.00000 -0.00018 -0.00018 -3.12252 D73 1.86296 -0.00004 0.00000 0.00070 0.00070 1.86366 D74 -0.00096 0.00003 0.00000 0.00036 0.00036 -0.00059 D75 -2.64760 -0.00003 0.00000 0.00071 0.00071 -2.64690 D76 -1.77138 -0.00005 0.00000 0.00110 0.00110 -1.77028 D77 2.64789 0.00002 0.00000 0.00077 0.00077 2.64866 D78 0.00125 -0.00003 0.00000 0.00111 0.00111 0.00236 D79 -1.94740 0.00004 0.00000 -0.00036 -0.00036 -1.94776 D80 1.20623 0.00000 0.00000 -0.00070 -0.00070 1.20553 D81 0.00766 -0.00004 0.00000 -0.00039 -0.00039 0.00727 D82 -3.12189 -0.00007 0.00000 -0.00073 -0.00073 -3.12262 D83 2.68819 0.00001 0.00000 -0.00054 -0.00054 2.68765 D84 -0.44136 -0.00003 0.00000 -0.00089 -0.00089 -0.44225 D85 0.53229 0.00002 0.00000 0.00027 0.00027 0.53256 D86 -0.36295 0.00000 0.00000 0.00041 0.00041 -0.36254 D87 -1.40300 0.00005 0.00000 0.00038 0.00038 -1.40262 D88 -2.29824 0.00004 0.00000 0.00052 0.00052 -2.29772 D89 2.29365 -0.00001 0.00000 0.00070 0.00070 2.29435 D90 1.39840 -0.00002 0.00000 0.00085 0.00085 1.39925 D91 -0.01144 0.00003 0.00000 0.00024 0.00024 -0.01119 D92 3.12062 0.00006 0.00000 0.00052 0.00052 3.12114 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004123 0.001800 NO RMS Displacement 0.000878 0.001200 YES Predicted change in Energy=-2.107187D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513157 -1.015772 2.101686 2 6 0 0.769405 -0.513481 2.671311 3 6 0 0.789686 0.993614 2.889700 4 6 0 -0.478549 1.669623 2.494079 5 6 0 -1.693259 1.000460 2.626506 6 6 0 -1.711171 -0.381871 2.423657 7 1 0 1.656411 1.448360 2.340289 8 1 0 1.627901 -0.817057 2.015045 9 1 0 0.925367 -1.030534 3.659459 10 1 0 -0.518750 -2.064661 1.762604 11 1 0 -0.456894 2.771547 2.470697 12 1 0 -2.635850 1.559913 2.726001 13 1 0 -2.668048 -0.922039 2.360529 14 1 0 0.958656 1.205041 3.982751 15 6 0 -1.540586 -0.408245 -0.465247 16 6 0 -0.236637 -0.076988 0.173228 17 6 0 -0.219870 1.316646 0.376739 18 6 0 -1.513366 1.847001 -0.136814 19 8 0 -2.286172 0.776164 -0.627967 20 1 0 0.636007 -0.716317 0.017614 21 1 0 0.667704 1.953796 0.405451 22 8 0 -2.012225 2.957403 -0.225754 23 8 0 -2.065943 -1.435237 -0.864104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490548 0.000000 3 C 2.521111 1.522971 0.000000 4 C 2.714133 2.520862 1.490612 0.000000 5 C 2.394425 2.891149 2.496865 1.393139 0.000000 6 C 1.393102 2.496379 2.891961 2.394356 1.397250 7 H 3.291794 2.178343 1.122435 2.151898 3.391582 8 H 2.152005 1.122434 2.178567 3.293961 3.835017 9 H 2.120430 1.126101 2.169818 3.258825 3.471186 10 H 1.102350 2.211617 3.512178 3.805463 3.394225 11 H 3.805670 3.512188 2.211464 1.102385 2.165554 12 H 3.395548 3.987194 3.475887 2.172503 1.100620 13 H 2.172405 3.475570 3.988192 3.395357 2.171856 14 H 3.261388 2.170025 1.126060 2.120740 2.985617 15 C 2.830874 3.896810 4.318686 3.768695 3.400984 16 C 2.162575 2.728198 3.094955 2.914707 3.049789 17 C 2.915757 3.097272 2.727367 2.162091 2.707823 18 C 3.769188 4.320704 3.897705 2.832650 2.895674 19 O 3.715592 4.678138 4.677838 3.716576 3.315637 20 H 2.398668 2.664779 3.346096 3.614945 3.896040 21 H 3.618008 3.351406 2.666144 2.399379 3.378770 22 O 4.842552 5.308247 4.627443 3.377578 3.473723 23 O 3.373871 4.624716 5.305184 4.841215 4.272689 6 7 8 9 10 6 C 0.000000 7 H 3.833706 0.000000 8 H 3.392013 2.288822 0.000000 9 H 2.983169 2.901647 1.800895 0.000000 10 H 2.165788 4.172093 2.495667 2.598644 0.000000 11 H 3.394034 2.496776 4.175172 4.216589 4.888162 12 H 2.171859 4.311000 4.933053 4.501558 4.306713 13 H 1.100627 4.931546 4.311097 3.822515 2.506508 14 H 3.475204 1.801041 2.899764 2.259075 4.219328 15 C 2.894056 4.640991 4.044538 4.845758 2.958240 16 C 2.707699 3.256757 2.723324 3.796487 2.560576 17 C 3.049396 2.719064 3.263586 4.194887 3.666496 18 C 3.400443 4.042578 4.647070 5.351571 4.460734 19 O 3.314224 4.980597 4.984359 5.653332 4.112043 20 H 3.377890 3.334946 2.232428 3.666810 2.489275 21 H 3.897120 2.230830 3.345205 4.422803 4.404263 22 O 4.273262 4.724476 5.702477 6.295075 5.604031 23 O 3.470564 5.695541 4.723995 5.438230 3.112809 11 12 13 14 15 11 H 0.000000 12 H 2.506209 0.000000 13 H 4.306265 2.508923 0.000000 14 H 2.596927 3.824373 4.506557 0.000000 15 C 4.461527 3.906060 3.085476 5.351036 0.000000 16 C 3.666200 3.866822 3.377892 4.193422 1.489183 17 C 2.560777 3.378634 3.865322 3.795353 2.329909 18 C 2.961423 3.088381 3.903536 4.847042 2.279198 19 O 4.114551 3.462027 3.458443 5.654340 1.408971 20 H 4.401959 4.818883 4.055657 4.417921 2.250694 21 H 2.489715 4.056299 4.818714 3.666383 3.348716 22 O 3.118404 3.324867 4.708401 5.441362 3.406961 23 O 5.604191 4.710049 3.320265 6.293748 1.220573 16 17 18 19 20 16 C 0.000000 17 C 1.408514 0.000000 18 C 2.329785 1.489343 0.000000 19 O 2.360164 2.360330 1.408955 0.000000 20 H 1.092916 2.234823 3.348769 3.344160 0.000000 21 H 2.235138 1.092965 2.250005 3.343674 2.698319 22 O 3.538280 2.503521 1.220559 2.234866 4.535260 23 O 2.503449 3.538437 3.406960 2.234850 2.931690 21 22 23 21 H 0.000000 22 O 2.930472 0.000000 23 O 4.535432 4.439106 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 -1.304233 1.356465 0.296457 2 6 0 -2.402266 0.760444 -0.516450 3 6 0 -2.400750 -0.762525 -0.518116 4 6 0 -1.303432 -1.357668 0.296514 5 6 0 -0.848944 -0.699089 1.436931 6 6 0 -0.848586 0.698162 1.436525 7 1 0 -2.348496 -1.144084 -1.572413 8 1 0 -2.354362 1.144729 -1.569963 9 1 0 -3.376912 1.126895 -0.087634 10 1 0 -1.153795 2.443384 0.190858 11 1 0 -1.153284 -2.444778 0.192114 12 1 0 -0.354289 -1.254821 2.248006 13 1 0 -0.352575 1.254101 2.246639 14 1 0 -3.375832 -1.132174 -0.093162 15 6 0 1.466333 1.140389 -0.243101 16 6 0 0.277321 0.703338 -1.025982 17 6 0 0.278484 -0.705175 -1.025014 18 6 0 1.468917 -1.138808 -0.242086 19 8 0 2.154759 0.001766 0.220371 20 1 0 -0.143328 1.347128 -1.802548 21 1 0 -0.139138 -1.351187 -1.801437 22 8 0 1.953948 -2.218084 0.057365 23 8 0 1.948162 2.221018 0.056698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576418 0.8575040 0.6506805 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 468.5756529255 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000252 -0.000079 0.000033 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515038857611E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021856 0.000026601 -0.000023798 2 6 0.000034202 -0.000032123 0.000008455 3 6 -0.000056662 -0.000023995 -0.000112996 4 6 0.000023123 0.000088930 0.000040620 5 6 0.000021716 -0.000103624 -0.000106907 6 6 -0.000024919 0.000079628 -0.000031237 7 1 0.000003635 0.000012268 0.000023325 8 1 -0.000018392 0.000022140 -0.000007265 9 1 0.000010447 -0.000022043 0.000014941 10 1 -0.000001404 -0.000003916 0.000004204 11 1 0.000016289 -0.000004273 -0.000026931 12 1 0.000009271 0.000003991 -0.000024311 13 1 0.000002884 0.000000693 0.000009805 14 1 0.000003318 0.000000902 0.000011062 15 6 -0.000005244 0.000001086 0.000014214 16 6 0.000005255 -0.000055756 0.000153922 17 6 -0.000103667 0.000076347 0.000029949 18 6 0.000030593 -0.000020461 -0.000004872 19 8 0.000034156 0.000012197 -0.000035304 20 1 0.000003862 0.000006164 -0.000053476 21 1 0.000025873 -0.000053614 0.000031245 22 8 -0.000031707 -0.000016075 0.000062880 23 8 -0.000004486 0.000004933 0.000022475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153922 RMS 0.000042953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158389 RMS 0.000026031 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 24 25 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 --- -0.05227 0.00144 0.00383 0.00741 0.01267 Eigenvalues --- 0.01509 0.01554 0.01689 0.02205 0.02462 Eigenvalues --- 0.02535 0.02649 0.03017 0.03152 0.03380 Eigenvalues --- 0.03558 0.03748 0.04285 0.04617 0.05216 Eigenvalues --- 0.05958 0.06569 0.07514 0.08293 0.08751 Eigenvalues --- 0.09286 0.09745 0.10543 0.10896 0.11265 Eigenvalues --- 0.11811 0.13129 0.13726 0.16169 0.17230 Eigenvalues --- 0.18297 0.19257 0.19629 0.25624 0.28087 Eigenvalues --- 0.29168 0.30408 0.30717 0.31966 0.34024 Eigenvalues --- 0.34496 0.35149 0.35944 0.36521 0.36831 Eigenvalues --- 0.37785 0.38412 0.41592 0.41679 0.47391 Eigenvalues --- 0.49642 0.52446 0.69582 0.76149 0.82585 Eigenvalues --- 1.17631 1.20107 1.35597 Eigenvectors required to have negative eigenvalues: R13 D7 D77 D1 D68 1 -0.36714 0.23885 -0.23853 -0.20479 0.20475 D75 D70 D23 D3 D43 1 0.20183 0.18754 0.18391 -0.17576 -0.16824 RFO step: Lambda0=2.696289287D-08 Lambda=-3.93454751D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101085 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81673 -0.00001 0.00000 -0.00010 -0.00010 2.81663 R2 2.63258 0.00001 0.00000 -0.00003 -0.00003 2.63255 R3 2.08314 0.00000 0.00000 0.00003 0.00003 2.08317 R4 2.87800 0.00001 0.00000 -0.00001 -0.00001 2.87799 R5 2.12109 -0.00002 0.00000 -0.00009 -0.00009 2.12100 R6 2.12802 0.00002 0.00000 0.00021 0.00021 2.12823 R7 2.81685 -0.00001 0.00000 0.00000 0.00000 2.81685 R8 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R9 2.12795 0.00001 0.00000 -0.00002 -0.00002 2.12793 R10 5.03828 -0.00006 0.00000 0.00227 0.00227 5.04056 R11 2.63265 -0.00002 0.00000 -0.00006 -0.00006 2.63259 R12 2.08321 -0.00001 0.00000 0.00002 0.00002 2.08323 R13 4.08576 -0.00016 0.00000 0.00026 0.00026 4.08602 R14 2.64042 -0.00008 0.00000 -0.00013 -0.00013 2.64029 R15 2.07987 -0.00001 0.00000 0.00002 0.00002 2.07989 R16 2.07988 0.00000 0.00000 0.00000 0.00000 2.07989 R17 4.70488 -0.00001 0.00000 -0.00103 -0.00103 4.70384 R18 2.81415 -0.00001 0.00000 -0.00003 -0.00003 2.81412 R19 2.66257 0.00000 0.00000 0.00001 0.00001 2.66258 R20 2.30655 -0.00001 0.00000 0.00001 0.00001 2.30656 R21 2.66171 0.00002 0.00000 -0.00003 -0.00003 2.66167 R22 2.06531 0.00001 0.00000 0.00000 0.00000 2.06532 R23 2.81445 -0.00004 0.00000 -0.00002 -0.00002 2.81443 R24 2.06541 0.00003 0.00000 -0.00007 -0.00007 2.06534 R25 2.66254 -0.00001 0.00000 0.00000 0.00000 2.66254 R26 2.30652 -0.00001 0.00000 0.00001 0.00001 2.30653 A1 2.09244 0.00002 0.00000 0.00011 0.00011 2.09255 A2 2.02925 -0.00001 0.00000 0.00000 0.00000 2.02925 A3 2.09404 -0.00001 0.00000 -0.00005 -0.00005 2.09399 A4 1.98202 -0.00003 0.00000 -0.00010 -0.00010 1.98192 A5 1.92149 0.00000 0.00000 0.00002 0.00002 1.92151 A6 1.87526 0.00002 0.00000 -0.00010 -0.00010 1.87517 A7 1.91909 0.00000 0.00000 0.00002 0.00002 1.91911 A8 1.90360 0.00002 0.00000 0.00027 0.00027 1.90387 A9 1.85766 0.00000 0.00000 -0.00011 -0.00011 1.85755 A10 1.98165 0.00000 0.00000 0.00017 0.00017 1.98182 A11 1.91879 -0.00002 0.00000 -0.00008 -0.00008 1.91871 A12 1.90392 0.00001 0.00000 0.00005 0.00005 1.90397 A13 1.79483 -0.00003 0.00000 0.00074 0.00074 1.79557 A14 1.92126 0.00001 0.00000 -0.00014 -0.00014 1.92112 A15 1.87564 0.00001 0.00000 -0.00003 -0.00003 1.87561 A16 1.10453 0.00000 0.00000 -0.00063 -0.00063 1.10390 A17 1.85792 -0.00001 0.00000 0.00004 0.00004 1.85796 A18 0.96834 0.00002 0.00000 0.00006 0.00006 0.96840 A19 2.57495 0.00002 0.00000 -0.00072 -0.00072 2.57423 A20 2.09299 0.00001 0.00000 0.00010 0.00010 2.09309 A21 2.02889 0.00001 0.00000 -0.00018 -0.00018 2.02871 A22 1.65498 0.00000 0.00000 0.00027 0.00027 1.65525 A23 2.09355 0.00000 0.00000 0.00028 0.00028 2.09383 A24 1.69007 -0.00007 0.00000 -0.00073 -0.00073 1.68934 A25 1.71132 0.00003 0.00000 -0.00002 -0.00002 1.71130 A26 2.06301 0.00002 0.00000 0.00014 0.00014 2.06315 A27 2.10734 -0.00002 0.00000 -0.00013 -0.00013 2.10721 A28 2.10021 0.00000 0.00000 -0.00003 -0.00003 2.10018 A29 2.06315 -0.00001 0.00000 -0.00002 -0.00002 2.06313 A30 2.10722 0.00000 0.00000 0.00001 0.00001 2.10723 A31 2.10019 0.00000 0.00000 0.00001 0.00001 2.10020 A32 1.26417 -0.00002 0.00000 0.00051 0.00051 1.26468 A33 1.90273 0.00000 0.00000 -0.00004 -0.00004 1.90270 A34 2.35202 0.00000 0.00000 0.00003 0.00003 2.35205 A35 2.02839 0.00000 0.00000 0.00000 0.00000 2.02840 A36 1.86760 -0.00002 0.00000 0.00002 0.00002 1.86761 A37 2.10362 0.00000 0.00000 0.00004 0.00004 2.10367 A38 2.20169 0.00001 0.00000 0.00000 0.00000 2.20168 A39 1.87717 -0.00004 0.00000 -0.00009 -0.00009 1.87708 A40 1.74735 -0.00004 0.00000 0.00014 0.00014 1.74748 A41 1.54706 0.00004 0.00000 -0.00004 -0.00004 1.54702 A42 1.86730 0.00002 0.00000 0.00003 0.00003 1.86733 A43 2.20218 -0.00001 0.00000 -0.00007 -0.00007 2.20211 A44 2.10222 0.00001 0.00000 0.00004 0.00004 2.10226 A45 1.90279 -0.00001 0.00000 -0.00004 -0.00004 1.90274 A46 2.35189 0.00001 0.00000 0.00009 0.00009 2.35198 A47 2.02846 0.00000 0.00000 -0.00005 -0.00005 2.02841 A48 1.88429 0.00001 0.00000 0.00004 0.00004 1.88433 A49 0.88413 0.00001 0.00000 -0.00022 -0.00022 0.88391 A50 1.42193 -0.00005 0.00000 -0.00063 -0.00063 1.42131 A51 1.41664 -0.00004 0.00000 0.00059 0.00059 1.41722 D1 -0.56512 0.00000 0.00000 -0.00024 -0.00024 -0.56536 D2 -2.72548 0.00002 0.00000 -0.00020 -0.00020 -2.72568 D3 1.54158 0.00002 0.00000 -0.00003 -0.00003 1.54155 D4 2.96265 -0.00001 0.00000 -0.00038 -0.00038 2.96227 D5 0.80230 0.00002 0.00000 -0.00035 -0.00035 0.80194 D6 -1.21383 0.00001 0.00000 -0.00018 -0.00018 -1.21401 D7 0.58862 0.00000 0.00000 -0.00008 -0.00008 0.58854 D8 -2.72246 0.00000 0.00000 -0.00007 -0.00007 -2.72253 D9 -2.95353 0.00001 0.00000 0.00009 0.00009 -2.95344 D10 0.01858 0.00000 0.00000 0.00009 0.00009 0.01867 D11 0.00261 0.00001 0.00000 0.00068 0.00068 0.00329 D12 -2.15826 0.00001 0.00000 0.00081 0.00081 -2.15744 D13 2.09375 0.00003 0.00000 0.00078 0.00078 2.09453 D14 -1.15267 0.00003 0.00000 0.00108 0.00108 -1.15159 D15 2.16426 -0.00001 0.00000 0.00065 0.00065 2.16491 D16 0.00340 -0.00001 0.00000 0.00078 0.00078 0.00418 D17 -2.02778 0.00001 0.00000 0.00075 0.00075 -2.02703 D18 1.00899 0.00000 0.00000 0.00105 0.00105 1.01004 D19 -2.08807 -0.00001 0.00000 0.00069 0.00069 -2.08738 D20 2.03425 0.00000 0.00000 0.00081 0.00082 2.03507 D21 0.00307 0.00001 0.00000 0.00079 0.00079 0.00386 D22 3.03984 0.00001 0.00000 0.00109 0.00109 3.04093 D23 0.56169 -0.00003 0.00000 -0.00097 -0.00097 0.56072 D24 -2.96699 0.00002 0.00000 -0.00038 -0.00038 -2.96737 D25 -1.19654 0.00006 0.00000 -0.00030 -0.00030 -1.19684 D26 2.72121 -0.00004 0.00000 -0.00107 -0.00107 2.72014 D27 -0.80747 0.00000 0.00000 -0.00048 -0.00048 -0.80795 D28 0.96298 0.00004 0.00000 -0.00040 -0.00040 0.96258 D29 -1.54545 -0.00004 0.00000 -0.00112 -0.00112 -1.54656 D30 1.20906 0.00000 0.00000 -0.00053 -0.00053 1.20854 D31 2.97951 0.00004 0.00000 -0.00044 -0.00044 2.97907 D32 2.18455 -0.00007 0.00000 -0.00043 -0.00043 2.18411 D33 -1.34413 -0.00002 0.00000 0.00016 0.00016 -1.34397 D34 0.42632 0.00002 0.00000 0.00024 0.00024 0.42656 D35 2.44590 0.00002 0.00000 0.00008 0.00008 2.44598 D36 0.95301 0.00003 0.00000 -0.00120 -0.00120 0.95181 D37 0.52402 0.00000 0.00000 0.00027 0.00027 0.52429 D38 -0.96886 0.00001 0.00000 -0.00102 -0.00102 -0.96988 D39 -1.99541 0.00001 0.00000 -0.00050 -0.00050 -1.99590 D40 2.79489 0.00003 0.00000 -0.00178 -0.00178 2.79311 D41 -0.88095 0.00001 0.00000 0.00083 0.00083 -0.88012 D42 -2.37384 0.00002 0.00000 -0.00045 -0.00045 -2.37429 D43 -0.58944 0.00002 0.00000 0.00067 0.00067 -0.58876 D44 2.72169 0.00003 0.00000 0.00077 0.00077 2.72246 D45 2.95361 -0.00003 0.00000 0.00016 0.00016 2.95377 D46 -0.01845 -0.00002 0.00000 0.00026 0.00025 -0.01819 D47 1.14881 -0.00003 0.00000 0.00057 0.00057 1.14939 D48 -1.82324 -0.00001 0.00000 0.00066 0.00066 -1.82258 D49 1.35915 0.00001 0.00000 0.00072 0.00072 1.35987 D50 -2.16966 0.00006 0.00000 0.00127 0.00127 -2.16839 D51 -0.37683 -0.00001 0.00000 0.00046 0.00046 -0.37636 D52 1.10630 -0.00002 0.00000 -0.00156 -0.00156 1.10473 D53 3.05365 -0.00003 0.00000 -0.00151 -0.00151 3.05214 D54 -1.12277 -0.00002 0.00000 -0.00146 -0.00146 -1.12423 D55 -1.00463 -0.00002 0.00000 -0.00159 -0.00159 -1.00622 D56 0.94272 -0.00003 0.00000 -0.00153 -0.00153 0.94119 D57 3.04948 -0.00001 0.00000 -0.00149 -0.00149 3.04800 D58 -3.12791 -0.00001 0.00000 -0.00170 -0.00170 -3.12961 D59 -1.18056 -0.00002 0.00000 -0.00164 -0.00164 -1.18219 D60 0.92620 0.00000 0.00000 -0.00159 -0.00159 0.92461 D61 0.00135 0.00000 0.00000 -0.00008 -0.00008 0.00128 D62 -2.97147 0.00000 0.00000 -0.00008 -0.00008 -2.97155 D63 2.97413 -0.00002 0.00000 -0.00018 -0.00018 2.97395 D64 0.00131 -0.00002 0.00000 -0.00018 -0.00018 0.00113 D65 -0.68662 0.00000 0.00000 0.00003 0.00003 -0.68660 D66 0.81743 -0.00003 0.00000 -0.00124 -0.00124 0.81619 D67 -0.00627 -0.00001 0.00000 -0.00014 -0.00014 -0.00640 D68 -2.68877 0.00000 0.00000 -0.00025 -0.00025 -2.68902 D69 3.12490 0.00000 0.00000 -0.00014 -0.00014 3.12476 D70 0.44239 0.00001 0.00000 -0.00025 -0.00025 0.44214 D71 0.01082 -0.00001 0.00000 -0.00041 -0.00041 0.01041 D72 -3.12252 -0.00002 0.00000 -0.00040 -0.00040 -3.12292 D73 1.86366 -0.00003 0.00000 0.00072 0.00072 1.86438 D74 -0.00059 0.00002 0.00000 0.00060 0.00060 0.00000 D75 -2.64690 -0.00002 0.00000 0.00057 0.00057 -2.64633 D76 -1.77028 -0.00005 0.00000 0.00085 0.00085 -1.76942 D77 2.64866 0.00001 0.00000 0.00073 0.00073 2.64939 D78 0.00236 -0.00004 0.00000 0.00070 0.00070 0.00305 D79 -1.94776 0.00002 0.00000 -0.00083 -0.00083 -1.94859 D80 1.20553 0.00000 0.00000 -0.00103 -0.00103 1.20450 D81 0.00727 -0.00003 0.00000 -0.00087 -0.00087 0.00640 D82 -3.12262 -0.00006 0.00000 -0.00106 -0.00106 -3.12369 D83 2.68765 0.00000 0.00000 -0.00088 -0.00088 2.68677 D84 -0.44225 -0.00002 0.00000 -0.00107 -0.00107 -0.44332 D85 0.53256 0.00001 0.00000 0.00019 0.00019 0.53275 D86 -0.36254 0.00000 0.00000 0.00040 0.00040 -0.36214 D87 -1.40262 0.00004 0.00000 0.00035 0.00035 -1.40227 D88 -2.29772 0.00002 0.00000 0.00056 0.00056 -2.29716 D89 2.29435 -0.00001 0.00000 0.00033 0.00033 2.29467 D90 1.39925 -0.00003 0.00000 0.00054 0.00054 1.39979 D91 -0.01119 0.00003 0.00000 0.00078 0.00078 -0.01041 D92 3.12114 0.00005 0.00000 0.00093 0.00093 3.12207 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005240 0.001800 NO RMS Displacement 0.001011 0.001200 YES Predicted change in Energy=-1.832279D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513646 -1.015527 2.101604 2 6 0 0.769008 -0.513992 2.671549 3 6 0 0.790058 0.993135 2.889613 4 6 0 -0.477892 1.669871 2.494328 5 6 0 -1.692893 1.001182 2.626134 6 6 0 -1.711446 -0.381056 2.423189 7 1 0 1.656761 1.447293 2.339685 8 1 0 1.627501 -0.818197 2.015657 9 1 0 0.924324 -1.031235 3.659824 10 1 0 -0.519705 -2.064378 1.762360 11 1 0 -0.455480 2.771796 2.471189 12 1 0 -2.635261 1.561118 2.725162 13 1 0 -2.668576 -0.920736 2.359683 14 1 0 0.959584 1.204768 3.982528 15 6 0 -1.539557 -0.408831 -0.465254 16 6 0 -0.235916 -0.076412 0.173215 17 6 0 -0.220339 1.317228 0.376655 18 6 0 -1.514610 1.846383 -0.136157 19 8 0 -2.286206 0.774927 -0.627862 20 1 0 0.637287 -0.715020 0.017757 21 1 0 0.666668 1.955128 0.404842 22 8 0 -2.014998 2.956184 -0.224051 23 8 0 -2.064003 -1.436264 -0.864187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490495 0.000000 3 C 2.520976 1.522966 0.000000 4 C 2.714198 2.520996 1.490611 0.000000 5 C 2.394342 2.891154 2.496905 1.393106 0.000000 6 C 1.393088 2.496398 2.891967 2.394371 1.397181 7 H 3.291326 2.178274 1.122432 2.151790 3.391349 8 H 2.151937 1.122384 2.178539 3.294281 3.835081 9 H 2.120390 1.126211 2.170098 3.258920 3.471176 10 H 1.102367 2.211584 3.512059 3.805541 3.394133 11 H 3.805757 3.512252 2.211352 1.102396 2.165703 12 H 3.395464 3.987230 3.475983 2.172407 1.100632 13 H 2.172398 3.475584 3.988217 3.395360 2.171801 14 H 3.261593 2.170051 1.126051 2.120707 2.986116 15 C 2.830077 3.896161 4.318304 3.769252 3.401225 16 C 2.162811 2.728190 3.094410 2.914725 3.049722 17 C 2.916028 3.098179 2.727801 2.162228 2.707112 18 C 3.768293 4.320821 3.898052 2.832912 2.894201 19 O 3.714523 4.677795 4.677996 3.717391 3.315374 20 H 2.399452 2.664654 3.344950 3.614517 3.895988 21 H 3.618968 3.353355 2.667348 2.399446 3.378118 22 O 4.841199 5.308230 4.627829 3.377407 3.471215 23 O 3.372913 4.623632 5.304588 4.841843 4.273313 6 7 8 9 10 6 C 0.000000 7 H 3.833360 0.000000 8 H 3.392011 2.288733 0.000000 9 H 2.983167 2.902125 1.800868 0.000000 10 H 2.165760 4.171587 2.495519 2.598649 0.000000 11 H 3.394146 2.496630 4.175448 4.216604 4.888265 12 H 2.171788 4.310800 4.933121 4.501615 4.306598 13 H 1.100630 4.931176 4.311049 3.822500 2.506464 14 H 3.475741 1.801058 2.899497 2.259445 4.219569 15 C 2.893686 4.639971 4.043854 4.845036 2.956890 16 C 2.707836 3.255379 2.723447 3.796615 2.560844 17 C 3.048912 2.719174 3.265100 4.195799 3.666749 18 C 3.398600 4.043100 4.647919 5.351500 4.459625 19 O 3.312938 4.980502 4.984310 5.652785 4.110394 20 H 3.378488 3.332608 2.232213 3.667020 2.490590 21 H 3.897038 2.231994 3.348023 4.424891 4.405311 22 O 4.270502 4.725601 5.703511 6.294728 5.602479 23 O 3.470533 5.694188 4.722575 5.436987 3.110970 11 12 13 14 15 11 H 0.000000 12 H 2.506329 0.000000 13 H 4.306392 2.508841 0.000000 14 H 2.596560 3.825031 4.507209 0.000000 15 C 4.462546 3.906408 3.084964 5.350904 0.000000 16 C 3.666222 3.866626 3.378070 4.193031 1.489169 17 C 2.560885 3.377397 3.864549 3.795680 2.329898 18 C 2.962499 3.086160 3.901000 4.847357 2.279237 19 O 4.116208 3.461605 3.456430 5.654699 1.408975 20 H 4.401290 4.818757 4.056559 4.416885 2.250711 21 H 2.489167 4.054857 4.818283 3.667244 3.348552 22 O 3.119361 3.320962 4.704609 5.441590 3.406986 23 O 5.605341 4.711058 3.320334 6.293471 1.220577 16 17 18 19 20 16 C 0.000000 17 C 1.408496 0.000000 18 C 2.329788 1.489334 0.000000 19 O 2.360126 2.360286 1.408955 0.000000 20 H 1.092919 2.234807 3.348900 3.344186 0.000000 21 H 2.235054 1.092929 2.249995 3.343474 2.698219 22 O 3.538303 2.503562 1.220562 2.234838 4.535507 23 O 2.503458 3.538432 3.406998 2.234858 2.931721 21 22 23 21 H 0.000000 22 O 2.930691 0.000000 23 O 4.535255 4.439118 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 -1.303185 1.356227 0.298420 2 6 0 -2.402045 0.762175 -0.514713 3 6 0 -2.401237 -0.760785 -0.518811 4 6 0 -1.304290 -1.357968 0.294823 5 6 0 -0.848554 -0.701139 1.435710 6 6 0 -0.847238 0.696041 1.437261 7 1 0 -2.349004 -1.140594 -1.573738 8 1 0 -2.354636 1.148124 -1.567586 9 1 0 -3.376238 1.128715 -0.084657 10 1 0 -1.151976 2.443193 0.194237 11 1 0 -1.155183 -2.445069 0.188731 12 1 0 -0.353585 -1.258323 2.245613 13 1 0 -0.350316 1.250515 2.247825 14 1 0 -3.376516 -1.130708 -0.094572 15 6 0 1.466189 1.140480 -0.243200 16 6 0 0.277150 0.703555 -1.026084 17 6 0 0.278485 -0.704941 -1.025636 18 6 0 1.468582 -1.138755 -0.242316 19 8 0 2.154691 0.001751 0.219911 20 1 0 -0.143776 1.347578 -1.802310 21 1 0 -0.138722 -1.350637 -1.802495 22 8 0 1.953150 -2.218067 0.057770 23 8 0 1.948010 2.221049 0.056848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576822 0.8576813 0.6507665 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 468.5890276303 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000356 -0.000078 0.000111 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) = -0.515040778820E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012321 -0.000019563 -0.000019458 2 6 0.000018592 -0.000039825 0.000070575 3 6 -0.000040214 -0.000021337 -0.000108643 4 6 0.000027605 0.000061433 0.000047447 5 6 0.000008366 0.000039588 -0.000068440 6 6 0.000009155 -0.000036115 -0.000043851 7 1 0.000012232 0.000016517 0.000022611 8 1 0.000008281 0.000017491 -0.000024430 9 1 0.000002640 0.000032365 -0.000029603 10 1 0.000000330 0.000005555 0.000000538 11 1 -0.000007749 -0.000016104 -0.000023836 12 1 0.000006177 0.000002969 -0.000015642 13 1 0.000002769 -0.000000269 0.000005912 14 1 0.000005853 -0.000004287 0.000015231 15 6 -0.000001882 0.000005371 0.000003982 16 6 -0.000010858 -0.000024320 0.000102925 17 6 -0.000073454 0.000031266 0.000011064 18 6 0.000016982 -0.000021291 -0.000026665 19 8 0.000011240 0.000009531 -0.000021352 20 1 -0.000008431 0.000003279 -0.000028828 21 1 0.000042961 -0.000034959 0.000054516 22 8 -0.000016928 -0.000017024 0.000052719 23 8 -0.000001346 0.000009728 0.000023229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108643 RMS 0.000032839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113531 RMS 0.000020033 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 24 25 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 --- -0.05096 0.00145 0.00412 0.00751 0.01263 Eigenvalues --- 0.01410 0.01559 0.01718 0.02201 0.02414 Eigenvalues --- 0.02540 0.02645 0.03015 0.03151 0.03361 Eigenvalues --- 0.03544 0.03751 0.04253 0.04624 0.05213 Eigenvalues --- 0.05948 0.06496 0.07536 0.08285 0.08749 Eigenvalues --- 0.09273 0.09719 0.10536 0.10838 0.11265 Eigenvalues --- 0.11773 0.13125 0.13668 0.16187 0.17235 Eigenvalues --- 0.18255 0.19080 0.19260 0.25640 0.28100 Eigenvalues --- 0.29128 0.30403 0.30666 0.31979 0.34025 Eigenvalues --- 0.34367 0.35152 0.35946 0.36523 0.36827 Eigenvalues --- 0.37789 0.38347 0.41562 0.41677 0.47354 Eigenvalues --- 0.49642 0.52376 0.69510 0.76065 0.82585 Eigenvalues --- 1.17452 1.20105 1.33702 Eigenvectors required to have negative eigenvalues: R13 D7 D77 D68 D75 1 -0.35348 0.24499 -0.24492 0.21163 0.20523 D1 D70 D23 D3 D76 1 -0.20461 0.19156 0.18373 -0.17493 -0.16647 RFO step: Lambda0=3.192533009D-10 Lambda=-1.75867183D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017918 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81663 0.00002 0.00000 0.00007 0.00007 2.81670 R2 2.63255 -0.00001 0.00000 0.00001 0.00001 2.63257 R3 2.08317 -0.00001 0.00000 -0.00002 -0.00002 2.08315 R4 2.87799 0.00000 0.00000 -0.00003 -0.00003 2.87795 R5 2.12100 0.00002 0.00000 0.00008 0.00008 2.12108 R6 2.12823 -0.00004 0.00000 -0.00019 -0.00019 2.12804 R7 2.81685 -0.00001 0.00000 -0.00002 -0.00002 2.81683 R8 2.12109 0.00001 0.00000 0.00002 0.00002 2.12111 R9 2.12793 0.00001 0.00000 0.00004 0.00004 2.12797 R10 5.04056 -0.00005 0.00000 0.00043 0.00043 5.04099 R11 2.63259 -0.00002 0.00000 0.00001 0.00001 2.63260 R12 2.08323 -0.00001 0.00000 -0.00003 -0.00003 2.08320 R13 4.08602 -0.00011 0.00000 -0.00010 -0.00010 4.08591 R14 2.64029 0.00005 0.00000 0.00014 0.00014 2.64043 R15 2.07989 -0.00001 0.00000 -0.00002 -0.00002 2.07988 R16 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R17 4.70384 -0.00001 0.00000 0.00018 0.00018 4.70402 R18 2.81412 -0.00001 0.00000 0.00002 0.00002 2.81414 R19 2.66258 -0.00001 0.00000 -0.00001 -0.00001 2.66257 R20 2.30656 -0.00002 0.00000 0.00000 0.00000 2.30655 R21 2.66167 0.00000 0.00000 0.00004 0.00004 2.66171 R22 2.06532 0.00000 0.00000 -0.00002 -0.00002 2.06530 R23 2.81443 -0.00002 0.00000 0.00003 0.00003 2.81447 R24 2.06534 0.00005 0.00000 0.00003 0.00003 2.06537 R25 2.66254 -0.00001 0.00000 -0.00002 -0.00002 2.66252 R26 2.30653 -0.00001 0.00000 0.00000 0.00000 2.30653 A1 2.09255 0.00000 0.00000 -0.00003 -0.00003 2.09252 A2 2.02925 0.00000 0.00000 -0.00002 -0.00002 2.02923 A3 2.09399 0.00000 0.00000 0.00001 0.00001 2.09399 A4 1.98192 0.00000 0.00000 0.00000 0.00000 1.98191 A5 1.92151 -0.00001 0.00000 -0.00007 -0.00007 1.92144 A6 1.87517 0.00002 0.00000 0.00016 0.00016 1.87532 A7 1.91911 -0.00001 0.00000 -0.00009 -0.00009 1.91902 A8 1.90387 -0.00001 0.00000 -0.00015 -0.00015 1.90371 A9 1.85755 0.00001 0.00000 0.00018 0.00018 1.85773 A10 1.98182 0.00001 0.00000 0.00005 0.00005 1.98187 A11 1.91871 -0.00002 0.00000 0.00006 0.00006 1.91876 A12 1.90397 0.00000 0.00000 -0.00001 -0.00001 1.90395 A13 1.79557 -0.00002 0.00000 -0.00007 -0.00007 1.79550 A14 1.92112 0.00001 0.00000 -0.00002 -0.00002 1.92110 A15 1.87561 0.00000 0.00000 -0.00003 -0.00003 1.87558 A16 1.10390 0.00000 0.00000 -0.00009 -0.00009 1.10381 A17 1.85796 -0.00001 0.00000 -0.00006 -0.00006 1.85790 A18 0.96840 0.00002 0.00000 0.00018 0.00018 0.96859 A19 2.57423 0.00002 0.00000 0.00010 0.00010 2.57433 A20 2.09309 0.00001 0.00000 0.00010 0.00010 2.09318 A21 2.02871 0.00001 0.00000 -0.00007 -0.00007 2.02865 A22 1.65525 0.00000 0.00000 0.00005 0.00005 1.65530 A23 2.09383 -0.00001 0.00000 0.00000 0.00000 2.09383 A24 1.68934 -0.00006 0.00000 -0.00026 -0.00026 1.68908 A25 1.71130 0.00003 0.00000 0.00014 0.00014 1.71145 A26 2.06315 -0.00001 0.00000 -0.00007 -0.00007 2.06308 A27 2.10721 0.00000 0.00000 0.00007 0.00007 2.10728 A28 2.10018 0.00001 0.00000 0.00002 0.00002 2.10019 A29 2.06313 0.00000 0.00000 0.00005 0.00005 2.06318 A30 2.10723 0.00000 0.00000 -0.00002 -0.00002 2.10721 A31 2.10020 0.00000 0.00000 -0.00005 -0.00005 2.10015 A32 1.26468 -0.00002 0.00000 -0.00002 -0.00002 1.26466 A33 1.90270 0.00001 0.00000 0.00003 0.00003 1.90273 A34 2.35205 0.00000 0.00000 -0.00003 -0.00003 2.35202 A35 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A36 1.86761 -0.00001 0.00000 0.00000 0.00000 1.86761 A37 2.10367 0.00000 0.00000 -0.00007 -0.00007 2.10360 A38 2.20168 0.00001 0.00000 0.00002 0.00002 2.20170 A39 1.87708 -0.00003 0.00000 0.00001 0.00001 1.87709 A40 1.74748 -0.00002 0.00000 -0.00006 -0.00006 1.74743 A41 1.54702 0.00002 0.00000 0.00010 0.00010 1.54712 A42 1.86733 0.00000 0.00000 -0.00005 -0.00005 1.86728 A43 2.20211 0.00001 0.00000 0.00010 0.00010 2.20221 A44 2.10226 0.00001 0.00000 -0.00009 -0.00009 2.10217 A45 1.90274 0.00001 0.00000 0.00006 0.00006 1.90280 A46 2.35198 -0.00001 0.00000 -0.00007 -0.00007 2.35191 A47 2.02841 0.00000 0.00000 0.00001 0.00001 2.02842 A48 1.88433 -0.00001 0.00000 -0.00004 -0.00004 1.88429 A49 0.88391 0.00000 0.00000 -0.00009 -0.00009 0.88382 A50 1.42131 -0.00003 0.00000 -0.00020 -0.00020 1.42111 A51 1.41722 -0.00003 0.00000 -0.00002 -0.00002 1.41721 D1 -0.56536 0.00000 0.00000 0.00009 0.00009 -0.56527 D2 -2.72568 0.00002 0.00000 0.00026 0.00026 -2.72542 D3 1.54155 0.00000 0.00000 0.00000 0.00000 1.54155 D4 2.96227 -0.00001 0.00000 0.00020 0.00020 2.96246 D5 0.80194 0.00001 0.00000 0.00037 0.00037 0.80232 D6 -1.21401 -0.00001 0.00000 0.00011 0.00011 -1.21390 D7 0.58854 -0.00001 0.00000 0.00014 0.00014 0.58868 D8 -2.72253 -0.00001 0.00000 -0.00001 -0.00001 -2.72254 D9 -2.95344 0.00000 0.00000 0.00002 0.00002 -2.95342 D10 0.01867 0.00000 0.00000 -0.00013 -0.00013 0.01855 D11 0.00329 0.00001 0.00000 -0.00007 -0.00007 0.00321 D12 -2.15744 0.00001 0.00000 -0.00013 -0.00013 -2.15758 D13 2.09453 0.00003 0.00000 -0.00009 -0.00009 2.09444 D14 -1.15159 0.00002 0.00000 0.00004 0.00004 -1.15154 D15 2.16491 0.00000 0.00000 -0.00024 -0.00024 2.16467 D16 0.00418 -0.00001 0.00000 -0.00030 -0.00030 0.00388 D17 -2.02703 0.00001 0.00000 -0.00026 -0.00026 -2.02728 D18 1.01004 0.00000 0.00000 -0.00012 -0.00012 1.00992 D19 -2.08738 -0.00001 0.00000 -0.00016 -0.00016 -2.08755 D20 2.03507 -0.00001 0.00000 -0.00023 -0.00023 2.03484 D21 0.00386 0.00001 0.00000 -0.00018 -0.00018 0.00368 D22 3.04093 0.00000 0.00000 -0.00005 -0.00005 3.04088 D23 0.56072 -0.00002 0.00000 -0.00008 -0.00008 0.56064 D24 -2.96737 0.00001 0.00000 0.00000 0.00000 -2.96737 D25 -1.19684 0.00005 0.00000 0.00018 0.00018 -1.19666 D26 2.72014 -0.00003 0.00000 0.00002 0.00002 2.72016 D27 -0.80795 0.00001 0.00000 0.00010 0.00010 -0.80785 D28 0.96258 0.00004 0.00000 0.00028 0.00028 0.96286 D29 -1.54656 -0.00003 0.00000 -0.00008 -0.00008 -1.54664 D30 1.20854 0.00000 0.00000 0.00000 0.00000 1.20854 D31 2.97907 0.00004 0.00000 0.00018 0.00018 2.97925 D32 2.18411 -0.00005 0.00000 -0.00022 -0.00022 2.18389 D33 -1.34397 -0.00002 0.00000 -0.00014 -0.00014 -1.34411 D34 0.42656 0.00002 0.00000 0.00004 0.00004 0.42660 D35 2.44598 0.00002 0.00000 0.00013 0.00013 2.44611 D36 0.95181 0.00004 0.00000 -0.00001 -0.00001 0.95179 D37 0.52429 0.00000 0.00000 0.00005 0.00005 0.52434 D38 -0.96988 0.00001 0.00000 -0.00010 -0.00010 -0.96998 D39 -1.99590 0.00001 0.00000 0.00025 0.00025 -1.99565 D40 2.79311 0.00003 0.00000 0.00011 0.00011 2.79322 D41 -0.88012 0.00000 0.00000 0.00034 0.00034 -0.87978 D42 -2.37429 0.00002 0.00000 0.00019 0.00019 -2.37410 D43 -0.58876 0.00002 0.00000 0.00033 0.00033 -0.58843 D44 2.72246 0.00002 0.00000 0.00026 0.00026 2.72272 D45 2.95377 -0.00002 0.00000 0.00026 0.00026 2.95404 D46 -0.01819 -0.00001 0.00000 0.00019 0.00019 -0.01801 D47 1.14939 -0.00001 0.00000 0.00026 0.00026 1.14964 D48 -1.82258 -0.00001 0.00000 0.00018 0.00018 -1.82240 D49 1.35987 0.00000 0.00000 0.00020 0.00020 1.36007 D50 -2.16839 0.00004 0.00000 0.00030 0.00030 -2.16808 D51 -0.37636 -0.00001 0.00000 0.00008 0.00008 -0.37628 D52 1.10473 0.00000 0.00000 -0.00007 -0.00007 1.10466 D53 3.05214 -0.00001 0.00000 -0.00015 -0.00015 3.05200 D54 -1.12423 -0.00001 0.00000 -0.00022 -0.00022 -1.12445 D55 -1.00622 0.00000 0.00000 -0.00014 -0.00014 -1.00636 D56 0.94119 -0.00002 0.00000 -0.00021 -0.00021 0.94098 D57 3.04800 -0.00001 0.00000 -0.00028 -0.00028 3.04772 D58 -3.12961 0.00001 0.00000 -0.00010 -0.00010 -3.12971 D59 -1.18219 0.00000 0.00000 -0.00018 -0.00018 -1.18237 D60 0.92461 0.00001 0.00000 -0.00025 -0.00025 0.92436 D61 0.00128 0.00000 0.00000 -0.00036 -0.00036 0.00092 D62 -2.97155 0.00000 0.00000 -0.00022 -0.00022 -2.97177 D63 2.97395 -0.00001 0.00000 -0.00028 -0.00028 2.97368 D64 0.00113 -0.00001 0.00000 -0.00014 -0.00014 0.00099 D65 -0.68660 0.00000 0.00000 -0.00005 -0.00005 -0.68664 D66 0.81619 -0.00001 0.00000 -0.00028 -0.00028 0.81591 D67 -0.00640 -0.00001 0.00000 -0.00003 -0.00003 -0.00644 D68 -2.68902 0.00000 0.00000 0.00006 0.00006 -2.68896 D69 3.12476 0.00001 0.00000 0.00010 0.00010 3.12486 D70 0.44214 0.00001 0.00000 0.00019 0.00019 0.44233 D71 0.01041 -0.00001 0.00000 -0.00007 -0.00007 0.01034 D72 -3.12292 -0.00002 0.00000 -0.00018 -0.00018 -3.12310 D73 1.86438 -0.00002 0.00000 0.00003 0.00003 1.86442 D74 0.00000 0.00002 0.00000 0.00012 0.00012 0.00012 D75 -2.64633 -0.00002 0.00000 0.00022 0.00022 -2.64610 D76 -1.76942 -0.00003 0.00000 -0.00009 -0.00009 -1.76951 D77 2.64939 0.00001 0.00000 -0.00001 -0.00001 2.64938 D78 0.00305 -0.00003 0.00000 0.00010 0.00010 0.00315 D79 -1.94859 0.00002 0.00000 -0.00014 -0.00014 -1.94873 D80 1.20450 0.00000 0.00000 -0.00035 -0.00035 1.20415 D81 0.00640 -0.00002 0.00000 -0.00017 -0.00017 0.00623 D82 -3.12369 -0.00005 0.00000 -0.00038 -0.00038 -3.12407 D83 2.68677 0.00001 0.00000 -0.00020 -0.00020 2.68657 D84 -0.44332 -0.00001 0.00000 -0.00042 -0.00042 -0.44374 D85 0.53275 0.00001 0.00000 0.00002 0.00002 0.53277 D86 -0.36214 0.00000 0.00000 0.00010 0.00010 -0.36204 D87 -1.40227 0.00003 0.00000 -0.00009 -0.00009 -1.40236 D88 -2.29716 0.00002 0.00000 -0.00002 -0.00002 -2.29717 D89 2.29467 -0.00001 0.00000 0.00001 0.00001 2.29468 D90 1.39979 -0.00002 0.00000 0.00008 0.00008 1.39987 D91 -0.01041 0.00002 0.00000 0.00015 0.00015 -0.01026 D92 3.12207 0.00004 0.00000 0.00032 0.00032 3.12239 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001209 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-8.777479D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1024 -DE/DX = 0.0 ! ! R4 R(2,3) 1.523 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1224 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1262 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4906 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1224 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1261 -DE/DX = 0.0 ! ! R10 R(3,21) 2.6673 -DE/DX = -0.0001 ! ! R11 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R12 R(4,11) 1.1024 -DE/DX = 0.0 ! ! R13 R(4,17) 2.1622 -DE/DX = -0.0001 ! ! R14 R(5,6) 1.3972 -DE/DX = 0.0001 ! ! R15 R(5,12) 1.1006 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1006 -DE/DX = 0.0 ! ! R17 R(11,21) 2.4892 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R19 R(15,19) 1.409 -DE/DX = 0.0 ! ! R20 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4893 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R25 R(18,19) 1.409 -DE/DX = 0.0 ! ! R26 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.894 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.2673 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.9766 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.5554 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.0944 -DE/DX = 0.0 ! ! A6 A(1,2,9) 107.439 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.9571 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.0836 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.4295 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.5501 -DE/DX = 0.0 ! ! A11 A(2,3,7) 109.9337 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.0892 -DE/DX = 0.0 ! ! A13 A(2,3,21) 102.8784 -DE/DX = 0.0 ! ! A14 A(4,3,7) 110.072 -DE/DX = 0.0 ! ! A15 A(4,3,14) 107.4644 -DE/DX = 0.0 ! ! A16 A(4,3,21) 63.2487 -DE/DX = 0.0 ! ! A17 A(7,3,14) 106.4532 -DE/DX = 0.0 ! ! A18 A(7,3,21) 55.4854 -DE/DX = 0.0 ! ! A19 A(14,3,21) 147.4924 -DE/DX = 0.0 ! ! A20 A(3,4,5) 119.925 -DE/DX = 0.0 ! ! A21 A(3,4,11) 116.2365 -DE/DX = 0.0 ! ! A22 A(3,4,17) 94.8388 -DE/DX = 0.0 ! ! A23 A(5,4,11) 119.9676 -DE/DX = 0.0 ! ! A24 A(5,4,17) 96.792 -DE/DX = -0.0001 ! ! A25 A(11,4,17) 98.0504 -DE/DX = 0.0 ! ! A26 A(4,5,6) 118.2099 -DE/DX = 0.0 ! ! A27 A(4,5,12) 120.7345 -DE/DX = 0.0 ! ! A28 A(6,5,12) 120.3313 -DE/DX = 0.0 ! ! A29 A(1,6,5) 118.2087 -DE/DX = 0.0 ! ! A30 A(1,6,13) 120.7354 -DE/DX = 0.0 ! ! A31 A(5,6,13) 120.3328 -DE/DX = 0.0 ! ! A32 A(4,11,21) 72.4607 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.0165 -DE/DX = 0.0 ! ! A34 A(16,15,23) 134.7626 -DE/DX = 0.0 ! ! A35 A(19,15,23) 116.2185 -DE/DX = 0.0 ! ! A36 A(15,16,17) 107.0064 -DE/DX = 0.0 ! ! A37 A(15,16,20) 120.5312 -DE/DX = 0.0 ! ! A38 A(17,16,20) 126.1471 -DE/DX = 0.0 ! ! A39 A(4,17,16) 107.5487 -DE/DX = 0.0 ! ! A40 A(4,17,18) 100.1234 -DE/DX = 0.0 ! ! A41 A(4,17,21) 88.6375 -DE/DX = 0.0 ! ! A42 A(16,17,18) 106.99 -DE/DX = 0.0 ! ! A43 A(16,17,21) 126.1716 -DE/DX = 0.0 ! ! A44 A(18,17,21) 120.4507 -DE/DX = 0.0 ! ! A45 A(17,18,19) 109.0192 -DE/DX = 0.0 ! ! A46 A(17,18,22) 134.7586 -DE/DX = 0.0 ! ! A47 A(19,18,22) 116.2194 -DE/DX = 0.0 ! ! A48 A(15,19,18) 107.9643 -DE/DX = 0.0 ! ! A49 A(3,21,11) 50.6443 -DE/DX = 0.0 ! ! A50 A(3,21,17) 81.4349 -DE/DX = 0.0 ! ! A51 A(11,21,17) 81.2008 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.3926 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -156.17 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) 88.3245 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 169.7253 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) 45.9479 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -69.5576 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 33.7208 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -155.9895 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) -169.2197 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) 1.07 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.1884 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -123.6125 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) 120.0077 -DE/DX = 0.0 ! ! D14 D(1,2,3,21) -65.981 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 124.0405 -DE/DX = 0.0 ! ! D16 D(8,2,3,7) 0.2396 -DE/DX = 0.0 ! ! D17 D(8,2,3,14) -116.1402 -DE/DX = 0.0 ! ! D18 D(8,2,3,21) 57.8711 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) -119.5982 -DE/DX = 0.0 ! ! D20 D(9,2,3,7) 116.6009 -DE/DX = 0.0 ! ! D21 D(9,2,3,14) 0.2211 -DE/DX = 0.0 ! ! D22 D(9,2,3,21) 174.2324 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 32.1268 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -170.0176 -DE/DX = 0.0 ! ! D25 D(2,3,4,17) -68.5736 -DE/DX = 0.0 ! ! D26 D(7,3,4,5) 155.8524 -DE/DX = 0.0 ! ! D27 D(7,3,4,11) -46.292 -DE/DX = 0.0 ! ! D28 D(7,3,4,17) 55.152 -DE/DX = 0.0 ! ! D29 D(14,3,4,5) -88.6116 -DE/DX = 0.0 ! ! D30 D(14,3,4,11) 69.244 -DE/DX = 0.0 ! ! D31 D(14,3,4,17) 170.688 -DE/DX = 0.0 ! ! D32 D(21,3,4,5) 125.1405 -DE/DX = 0.0 ! ! D33 D(21,3,4,11) -77.0039 -DE/DX = 0.0 ! ! D34 D(21,3,4,17) 24.4401 -DE/DX = 0.0 ! ! D35 D(2,3,21,11) 140.1445 -DE/DX = 0.0 ! ! D36 D(2,3,21,17) 54.5346 -DE/DX = 0.0 ! ! D37 D(4,3,21,11) 30.0396 -DE/DX = 0.0 ! ! D38 D(4,3,21,17) -55.5702 -DE/DX = 0.0 ! ! D39 D(7,3,21,11) -114.3568 -DE/DX = 0.0 ! ! D40 D(7,3,21,17) 160.0334 -DE/DX = 0.0 ! ! D41 D(14,3,21,11) -50.427 -DE/DX = 0.0 ! ! D42 D(14,3,21,17) -136.0369 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -33.7335 -DE/DX = 0.0 ! ! D44 D(3,4,5,12) 155.9853 -DE/DX = 0.0 ! ! D45 D(11,4,5,6) 169.2388 -DE/DX = 0.0 ! ! D46 D(11,4,5,12) -1.0424 -DE/DX = 0.0 ! ! D47 D(17,4,5,6) 65.855 -DE/DX = 0.0 ! ! D48 D(17,4,5,12) -104.4262 -DE/DX = 0.0 ! ! D49 D(3,4,11,21) 77.9151 -DE/DX = 0.0 ! ! D50 D(5,4,11,21) -124.2393 -DE/DX = 0.0 ! ! D51 D(17,4,11,21) -21.5639 -DE/DX = 0.0 ! ! D52 D(3,4,17,16) 63.2964 -DE/DX = 0.0 ! ! D53 D(3,4,17,18) 174.875 -DE/DX = 0.0 ! ! D54 D(3,4,17,21) -64.4138 -DE/DX = 0.0 ! ! D55 D(5,4,17,16) -57.6524 -DE/DX = 0.0 ! ! D56 D(5,4,17,18) 53.9262 -DE/DX = 0.0 ! ! D57 D(5,4,17,21) 174.6374 -DE/DX = 0.0 ! ! D58 D(11,4,17,16) -179.3134 -DE/DX = 0.0 ! ! D59 D(11,4,17,18) -67.7348 -DE/DX = 0.0 ! ! D60 D(11,4,17,21) 52.9764 -DE/DX = 0.0 ! ! D61 D(4,5,6,1) 0.0731 -DE/DX = 0.0 ! ! D62 D(4,5,6,13) -170.2572 -DE/DX = 0.0 ! ! D63 D(12,5,6,1) 170.3949 -DE/DX = 0.0 ! ! D64 D(12,5,6,13) 0.0647 -DE/DX = 0.0 ! ! D65 D(4,11,21,3) -39.3392 -DE/DX = 0.0 ! ! D66 D(4,11,21,17) 46.7642 -DE/DX = 0.0 ! ! D67 D(19,15,16,17) -0.367 -DE/DX = 0.0 ! ! D68 D(19,15,16,20) -154.0695 -DE/DX = 0.0 ! ! D69 D(23,15,16,17) 179.0354 -DE/DX = 0.0 ! ! D70 D(23,15,16,20) 25.3329 -DE/DX = 0.0 ! ! D71 D(16,15,19,18) 0.5966 -DE/DX = 0.0 ! ! D72 D(23,15,19,18) -178.9304 -DE/DX = 0.0 ! ! D73 D(15,16,17,4) 106.8211 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0002 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -151.6235 -DE/DX = 0.0 ! ! D76 D(20,16,17,4) -101.3804 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) 151.7986 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) 0.1749 -DE/DX = 0.0 ! ! D79 D(4,17,18,19) -111.6462 -DE/DX = 0.0 ! ! D80 D(4,17,18,22) 69.013 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) 0.3667 -DE/DX = 0.0 ! ! D82 D(16,17,18,22) -178.9741 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) 153.9406 -DE/DX = 0.0 ! ! D84 D(21,17,18,22) -25.4001 -DE/DX = 0.0 ! ! D85 D(4,17,21,3) 30.5242 -DE/DX = 0.0 ! ! D86 D(4,17,21,11) -20.7489 -DE/DX = 0.0 ! ! D87 D(16,17,21,3) -80.3443 -DE/DX = 0.0 ! ! D88 D(16,17,21,11) -131.6175 -DE/DX = 0.0 ! ! D89 D(18,17,21,3) 131.4751 -DE/DX = 0.0 ! ! D90 D(18,17,21,11) 80.202 -DE/DX = 0.0 ! ! D91 D(17,18,19,15) -0.5965 -DE/DX = 0.0 ! ! D92 D(22,18,19,15) 178.8817 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513646 -1.015527 2.101604 2 6 0 0.769008 -0.513992 2.671549 3 6 0 0.790058 0.993135 2.889613 4 6 0 -0.477892 1.669871 2.494328 5 6 0 -1.692893 1.001182 2.626134 6 6 0 -1.711446 -0.381056 2.423189 7 1 0 1.656761 1.447293 2.339685 8 1 0 1.627501 -0.818197 2.015657 9 1 0 0.924324 -1.031235 3.659824 10 1 0 -0.519705 -2.064378 1.762360 11 1 0 -0.455480 2.771796 2.471189 12 1 0 -2.635261 1.561118 2.725162 13 1 0 -2.668576 -0.920736 2.359683 14 1 0 0.959584 1.204768 3.982528 15 6 0 -1.539557 -0.408831 -0.465254 16 6 0 -0.235916 -0.076412 0.173215 17 6 0 -0.220339 1.317228 0.376655 18 6 0 -1.514610 1.846383 -0.136157 19 8 0 -2.286206 0.774927 -0.627862 20 1 0 0.637287 -0.715020 0.017757 21 1 0 0.666668 1.955128 0.404842 22 8 0 -2.014998 2.956184 -0.224051 23 8 0 -2.064003 -1.436264 -0.864187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490495 0.000000 3 C 2.520976 1.522966 0.000000 4 C 2.714198 2.520996 1.490611 0.000000 5 C 2.394342 2.891154 2.496905 1.393106 0.000000 6 C 1.393088 2.496398 2.891967 2.394371 1.397181 7 H 3.291326 2.178274 1.122432 2.151790 3.391349 8 H 2.151937 1.122384 2.178539 3.294281 3.835081 9 H 2.120390 1.126211 2.170098 3.258920 3.471176 10 H 1.102367 2.211584 3.512059 3.805541 3.394133 11 H 3.805757 3.512252 2.211352 1.102396 2.165703 12 H 3.395464 3.987230 3.475983 2.172407 1.100632 13 H 2.172398 3.475584 3.988217 3.395360 2.171801 14 H 3.261593 2.170051 1.126051 2.120707 2.986116 15 C 2.830077 3.896161 4.318304 3.769252 3.401225 16 C 2.162811 2.728190 3.094410 2.914725 3.049722 17 C 2.916028 3.098179 2.727801 2.162228 2.707112 18 C 3.768293 4.320821 3.898052 2.832912 2.894201 19 O 3.714523 4.677795 4.677996 3.717391 3.315374 20 H 2.399452 2.664654 3.344950 3.614517 3.895988 21 H 3.618968 3.353355 2.667348 2.399446 3.378118 22 O 4.841199 5.308230 4.627829 3.377407 3.471215 23 O 3.372913 4.623632 5.304588 4.841843 4.273313 6 7 8 9 10 6 C 0.000000 7 H 3.833360 0.000000 8 H 3.392011 2.288733 0.000000 9 H 2.983167 2.902125 1.800868 0.000000 10 H 2.165760 4.171587 2.495519 2.598649 0.000000 11 H 3.394146 2.496630 4.175448 4.216604 4.888265 12 H 2.171788 4.310800 4.933121 4.501615 4.306598 13 H 1.100630 4.931176 4.311049 3.822500 2.506464 14 H 3.475741 1.801058 2.899497 2.259445 4.219569 15 C 2.893686 4.639971 4.043854 4.845036 2.956890 16 C 2.707836 3.255379 2.723447 3.796615 2.560844 17 C 3.048912 2.719174 3.265100 4.195799 3.666749 18 C 3.398600 4.043100 4.647919 5.351500 4.459625 19 O 3.312938 4.980502 4.984310 5.652785 4.110394 20 H 3.378488 3.332608 2.232213 3.667020 2.490590 21 H 3.897038 2.231994 3.348023 4.424891 4.405311 22 O 4.270502 4.725601 5.703511 6.294728 5.602479 23 O 3.470533 5.694188 4.722575 5.436987 3.110970 11 12 13 14 15 11 H 0.000000 12 H 2.506329 0.000000 13 H 4.306392 2.508841 0.000000 14 H 2.596560 3.825031 4.507209 0.000000 15 C 4.462546 3.906408 3.084964 5.350904 0.000000 16 C 3.666222 3.866626 3.378070 4.193031 1.489169 17 C 2.560885 3.377397 3.864549 3.795680 2.329898 18 C 2.962499 3.086160 3.901000 4.847357 2.279237 19 O 4.116208 3.461605 3.456430 5.654699 1.408975 20 H 4.401290 4.818757 4.056559 4.416885 2.250711 21 H 2.489167 4.054857 4.818283 3.667244 3.348552 22 O 3.119361 3.320962 4.704609 5.441590 3.406986 23 O 5.605341 4.711058 3.320334 6.293471 1.220577 16 17 18 19 20 16 C 0.000000 17 C 1.408496 0.000000 18 C 2.329788 1.489334 0.000000 19 O 2.360126 2.360286 1.408955 0.000000 20 H 1.092919 2.234807 3.348900 3.344186 0.000000 21 H 2.235054 1.092929 2.249995 3.343474 2.698219 22 O 3.538303 2.503562 1.220562 2.234838 4.535507 23 O 2.503458 3.538432 3.406998 2.234858 2.931721 21 22 23 21 H 0.000000 22 O 2.930691 0.000000 23 O 4.535255 4.439118 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 -1.303185 1.356227 0.298420 2 6 0 -2.402045 0.762175 -0.514713 3 6 0 -2.401237 -0.760785 -0.518811 4 6 0 -1.304290 -1.357968 0.294823 5 6 0 -0.848554 -0.701139 1.435710 6 6 0 -0.847238 0.696041 1.437261 7 1 0 -2.349004 -1.140594 -1.573738 8 1 0 -2.354636 1.148124 -1.567586 9 1 0 -3.376238 1.128715 -0.084657 10 1 0 -1.151976 2.443193 0.194237 11 1 0 -1.155183 -2.445069 0.188731 12 1 0 -0.353585 -1.258323 2.245613 13 1 0 -0.350316 1.250515 2.247825 14 1 0 -3.376516 -1.130708 -0.094572 15 6 0 1.466189 1.140480 -0.243200 16 6 0 0.277150 0.703555 -1.026084 17 6 0 0.278485 -0.704941 -1.025636 18 6 0 1.468582 -1.138755 -0.242316 19 8 0 2.154691 0.001751 0.219911 20 1 0 -0.143776 1.347578 -1.802310 21 1 0 -0.138722 -1.350637 -1.802495 22 8 0 1.953150 -2.218067 0.057770 23 8 0 1.948010 2.221049 0.056848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576822 0.8576813 0.6507665 ********************************************************************** 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 -- -1.55271 -1.45888 -1.44114 -1.36646 -1.22989 Alpha occ. eigenvalues -- -1.19319 -1.18298 -0.97001 -0.89291 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81047 -0.68080 -0.66068 -0.64854 Alpha occ. eigenvalues -- -0.64365 -0.62922 -0.60029 -0.58561 -0.57161 Alpha occ. eigenvalues -- -0.55237 -0.54615 -0.54053 -0.52973 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44565 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36847 -0.34504 Alpha virt. eigenvalues -- -0.03573 -0.02015 0.02872 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09392 0.10659 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13412 0.13821 0.14166 Alpha virt. eigenvalues -- 0.14323 0.14627 0.15075 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15825 0.16196 0.17500 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083552 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140063 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.139991 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083476 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150355 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909927 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900651 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861239 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861380 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847336 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847290 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900595 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678848 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206980 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206632 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678991 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258674 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826721 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826767 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265172 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265289 Mulliken charges: 1 1 C -0.083552 2 C -0.140063 3 C -0.139991 4 C -0.083476 5 C -0.150197 6 C -0.150355 7 H 0.090073 8 H 0.090128 9 H 0.099349 10 H 0.138761 11 H 0.138620 12 H 0.152664 13 H 0.152710 14 H 0.099405 15 C 0.321152 16 C -0.206980 17 C -0.206632 18 C 0.321009 19 O -0.258674 20 H 0.173279 21 H 0.173233 22 O -0.265172 23 O -0.265289 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055208 2 C 0.049414 3 C 0.049487 4 C 0.055144 5 C 0.002467 6 C 0.002354 15 C 0.321152 16 C -0.033701 17 C -0.033400 18 C 0.321009 19 O -0.258674 22 O -0.265172 23 O -0.265289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8581 Y= -0.0070 Z= -1.9262 Tot= 6.1666 N-N= 4.685890276303D+02 E-N=-8.393824795082D+02 KE=-4.711630544484D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RAM1|ZDO|C10H10O3|AS12713|17-Nov-20 15|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=gr id=ultrafine||Title Card Required||0,1|C,-0.513645758,-1.0155265312,2. 1016037275|C,0.7690078526,-0.5139916097,2.6715494288|C,0.7900581935,0. 9931346572,2.8896128584|C,-0.4778923859,1.6698708067,2.494328282|C,-1. 6928934719,1.0011823954,2.6261338552|C,-1.7114456321,-0.3810558604,2.4 231885398|H,1.6567607156,1.4472932236,2.3396845568|H,1.6275008866,-0.8 181971744,2.0156570958|H,0.9243244168,-1.031234553,3.6598241414|H,-0.5 19704517,-2.0643779309,1.7623595831|H,-0.4554803033,2.7717956494,2.471 1894952|H,-2.6352610045,1.5611182085,2.7251620359|H,-2.6685760171,-0.9 207357081,2.3596831883|H,0.959583649,1.2047682862,3.9825283056|C,-1.53 95568426,-0.4088314461,-0.4652544092|C,-0.2359162957,-0.0764122301,0.1 732150244|C,-0.2203394967,1.3172275193,0.3766550633|C,-1.5146095922,1. 8463832519,-0.1361571041|O,-2.2862064093,0.7749267546,-0.6278622713|H, 0.6372870212,-0.7150197161,0.0177566688|H,0.6666676188,1.9551281811,0. 4048418174|O,-2.0149979842,2.9561836801,-0.2240507844|O,-2.0640031334, -1.436264004,-0.8641871687||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0 515041|RMSD=6.404e-009|RMSF=3.284e-005|Dipole=1.8758237,-0.2424425,1.5 194233|PG=C01 [X(C10H10O3)]||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 2 minutes 44.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 14:20:57 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.513645758,-1.0155265312,2.1016037275 C,0,0.7690078526,-0.5139916097,2.6715494288 C,0,0.7900581935,0.9931346572,2.8896128584 C,0,-0.4778923859,1.6698708067,2.494328282 C,0,-1.6928934719,1.0011823954,2.6261338552 C,0,-1.7114456321,-0.3810558604,2.4231885398 H,0,1.6567607156,1.4472932236,2.3396845568 H,0,1.6275008866,-0.8181971744,2.0156570958 H,0,0.9243244168,-1.031234553,3.6598241414 H,0,-0.519704517,-2.0643779309,1.7623595831 H,0,-0.4554803033,2.7717956494,2.4711894952 H,0,-2.6352610045,1.5611182085,2.7251620359 H,0,-2.6685760171,-0.9207357081,2.3596831883 H,0,0.959583649,1.2047682862,3.9825283056 C,0,-1.5395568426,-0.4088314461,-0.4652544092 C,0,-0.2359162957,-0.0764122301,0.1732150244 C,0,-0.2203394967,1.3172275193,0.3766550633 C,0,-1.5146095922,1.8463832519,-0.1361571041 O,0,-2.2862064093,0.7749267546,-0.6278622713 H,0,0.6372870212,-0.7150197161,0.0177566688 H,0,0.6666676188,1.9551281811,0.4048418174 O,0,-2.0149979842,2.9561836801,-0.2240507844 O,0,-2.0640031334,-1.436264004,-0.8641871687 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1024 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.523 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1224 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1262 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1224 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1261 calculate D2E/DX2 analytically ! ! R10 R(3,21) 2.6673 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3931 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.1024 calculate D2E/DX2 analytically ! ! R13 R(4,17) 2.1622 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3972 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.1006 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(11,21) 2.4892 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.409 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.2206 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4893 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.409 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.894 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 116.2673 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 119.9766 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 113.5554 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.0944 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 107.439 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.9571 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.0836 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 106.4295 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.5501 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 109.9337 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.0892 calculate D2E/DX2 analytically ! ! A13 A(2,3,21) 102.8784 calculate D2E/DX2 analytically ! ! A14 A(4,3,7) 110.072 calculate D2E/DX2 analytically ! ! A15 A(4,3,14) 107.4644 calculate D2E/DX2 analytically ! ! A16 A(4,3,21) 63.2487 calculate D2E/DX2 analytically ! ! A17 A(7,3,14) 106.4532 calculate D2E/DX2 analytically ! ! A18 A(7,3,21) 55.4854 calculate D2E/DX2 analytically ! ! A19 A(14,3,21) 147.4924 calculate D2E/DX2 analytically ! ! A20 A(3,4,5) 119.925 calculate D2E/DX2 analytically ! ! A21 A(3,4,11) 116.2365 calculate D2E/DX2 analytically ! ! A22 A(3,4,17) 94.8388 calculate D2E/DX2 analytically ! ! A23 A(5,4,11) 119.9676 calculate D2E/DX2 analytically ! ! A24 A(5,4,17) 96.792 calculate D2E/DX2 analytically ! ! A25 A(11,4,17) 98.0504 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 118.2099 calculate D2E/DX2 analytically ! ! A27 A(4,5,12) 120.7345 calculate D2E/DX2 analytically ! ! A28 A(6,5,12) 120.3313 calculate D2E/DX2 analytically ! ! A29 A(1,6,5) 118.2087 calculate D2E/DX2 analytically ! ! A30 A(1,6,13) 120.7354 calculate D2E/DX2 analytically ! ! A31 A(5,6,13) 120.3328 calculate D2E/DX2 analytically ! ! A32 A(4,11,21) 72.4607 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.0165 calculate D2E/DX2 analytically ! ! A34 A(16,15,23) 134.7626 calculate D2E/DX2 analytically ! ! A35 A(19,15,23) 116.2185 calculate D2E/DX2 analytically ! ! A36 A(15,16,17) 107.0064 calculate D2E/DX2 analytically ! ! A37 A(15,16,20) 120.5312 calculate D2E/DX2 analytically ! ! A38 A(17,16,20) 126.1471 calculate D2E/DX2 analytically ! ! A39 A(4,17,16) 107.5487 calculate D2E/DX2 analytically ! ! A40 A(4,17,18) 100.1234 calculate D2E/DX2 analytically ! ! A41 A(4,17,21) 88.6375 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 106.99 calculate D2E/DX2 analytically ! ! A43 A(16,17,21) 126.1716 calculate D2E/DX2 analytically ! ! A44 A(18,17,21) 120.4507 calculate D2E/DX2 analytically ! ! A45 A(17,18,19) 109.0192 calculate D2E/DX2 analytically ! ! A46 A(17,18,22) 134.7586 calculate D2E/DX2 analytically ! ! A47 A(19,18,22) 116.2194 calculate D2E/DX2 analytically ! ! A48 A(15,19,18) 107.9643 calculate D2E/DX2 analytically ! ! A49 A(3,21,11) 50.6443 calculate D2E/DX2 analytically ! ! A50 A(3,21,17) 81.4349 calculate D2E/DX2 analytically ! ! A51 A(11,21,17) 81.2008 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -32.3926 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -156.17 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) 88.3245 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 169.7253 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) 45.9479 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -69.5576 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 33.7208 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -155.9895 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,5) -169.2197 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,13) 1.07 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.1884 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -123.6125 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) 120.0077 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,21) -65.981 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 124.0405 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,7) 0.2396 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,14) -116.1402 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,21) 57.8711 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) -119.5982 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,7) 116.6009 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,14) 0.2211 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,21) 174.2324 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 32.1268 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) -170.0176 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,17) -68.5736 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,5) 155.8524 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,11) -46.292 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,17) 55.152 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,5) -88.6116 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,11) 69.244 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,17) 170.688 calculate D2E/DX2 analytically ! ! D32 D(21,3,4,5) 125.1405 calculate D2E/DX2 analytically ! ! D33 D(21,3,4,11) -77.0039 calculate D2E/DX2 analytically ! ! D34 D(21,3,4,17) 24.4401 calculate D2E/DX2 analytically ! ! D35 D(2,3,21,11) 140.1445 calculate D2E/DX2 analytically ! ! D36 D(2,3,21,17) 54.5346 calculate D2E/DX2 analytically ! ! D37 D(4,3,21,11) 30.0396 calculate D2E/DX2 analytically ! ! D38 D(4,3,21,17) -55.5702 calculate D2E/DX2 analytically ! ! D39 D(7,3,21,11) -114.3568 calculate D2E/DX2 analytically ! ! D40 D(7,3,21,17) 160.0334 calculate D2E/DX2 analytically ! ! D41 D(14,3,21,11) -50.427 calculate D2E/DX2 analytically ! ! D42 D(14,3,21,17) -136.0369 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -33.7335 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,12) 155.9853 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,6) 169.2388 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,12) -1.0424 calculate D2E/DX2 analytically ! ! D47 D(17,4,5,6) 65.855 calculate D2E/DX2 analytically ! ! D48 D(17,4,5,12) -104.4262 calculate D2E/DX2 analytically ! ! D49 D(3,4,11,21) 77.9151 calculate D2E/DX2 analytically ! ! D50 D(5,4,11,21) -124.2393 calculate D2E/DX2 analytically ! ! D51 D(17,4,11,21) -21.5639 calculate D2E/DX2 analytically ! ! D52 D(3,4,17,16) 63.2964 calculate D2E/DX2 analytically ! ! D53 D(3,4,17,18) 174.875 calculate D2E/DX2 analytically ! ! D54 D(3,4,17,21) -64.4138 calculate D2E/DX2 analytically ! ! D55 D(5,4,17,16) -57.6524 calculate D2E/DX2 analytically ! ! D56 D(5,4,17,18) 53.9262 calculate D2E/DX2 analytically ! ! D57 D(5,4,17,21) 174.6374 calculate D2E/DX2 analytically ! ! D58 D(11,4,17,16) -179.3134 calculate D2E/DX2 analytically ! ! D59 D(11,4,17,18) -67.7348 calculate D2E/DX2 analytically ! ! D60 D(11,4,17,21) 52.9764 calculate D2E/DX2 analytically ! ! D61 D(4,5,6,1) 0.0731 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,13) -170.2572 calculate D2E/DX2 analytically ! ! D63 D(12,5,6,1) 170.3949 calculate D2E/DX2 analytically ! ! D64 D(12,5,6,13) 0.0647 calculate D2E/DX2 analytically ! ! D65 D(4,11,21,3) -39.3392 calculate D2E/DX2 analytically ! ! D66 D(4,11,21,17) 46.7642 calculate D2E/DX2 analytically ! ! D67 D(19,15,16,17) -0.367 calculate D2E/DX2 analytically ! ! D68 D(19,15,16,20) -154.0695 calculate D2E/DX2 analytically ! ! D69 D(23,15,16,17) 179.0354 calculate D2E/DX2 analytically ! ! D70 D(23,15,16,20) 25.3329 calculate D2E/DX2 analytically ! ! D71 D(16,15,19,18) 0.5966 calculate D2E/DX2 analytically ! ! D72 D(23,15,19,18) -178.9304 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,4) 106.8211 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) 0.0002 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -151.6235 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,4) -101.3804 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) 151.7986 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) 0.1749 calculate D2E/DX2 analytically ! ! D79 D(4,17,18,19) -111.6462 calculate D2E/DX2 analytically ! ! D80 D(4,17,18,22) 69.013 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) 0.3667 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,22) -178.9741 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) 153.9406 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,22) -25.4001 calculate D2E/DX2 analytically ! ! D85 D(4,17,21,3) 30.5242 calculate D2E/DX2 analytically ! ! D86 D(4,17,21,11) -20.7489 calculate D2E/DX2 analytically ! ! D87 D(16,17,21,3) -80.3443 calculate D2E/DX2 analytically ! ! D88 D(16,17,21,11) -131.6175 calculate D2E/DX2 analytically ! ! D89 D(18,17,21,3) 131.4751 calculate D2E/DX2 analytically ! ! D90 D(18,17,21,11) 80.202 calculate D2E/DX2 analytically ! ! D91 D(17,18,19,15) -0.5965 calculate D2E/DX2 analytically ! ! D92 D(22,18,19,15) 178.8817 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513646 -1.015527 2.101604 2 6 0 0.769008 -0.513992 2.671549 3 6 0 0.790058 0.993135 2.889613 4 6 0 -0.477892 1.669871 2.494328 5 6 0 -1.692893 1.001182 2.626134 6 6 0 -1.711446 -0.381056 2.423189 7 1 0 1.656761 1.447293 2.339685 8 1 0 1.627501 -0.818197 2.015657 9 1 0 0.924324 -1.031235 3.659824 10 1 0 -0.519705 -2.064378 1.762360 11 1 0 -0.455480 2.771796 2.471189 12 1 0 -2.635261 1.561118 2.725162 13 1 0 -2.668576 -0.920736 2.359683 14 1 0 0.959584 1.204768 3.982528 15 6 0 -1.539557 -0.408831 -0.465254 16 6 0 -0.235916 -0.076412 0.173215 17 6 0 -0.220339 1.317228 0.376655 18 6 0 -1.514610 1.846383 -0.136157 19 8 0 -2.286206 0.774927 -0.627862 20 1 0 0.637287 -0.715020 0.017757 21 1 0 0.666668 1.955128 0.404842 22 8 0 -2.014998 2.956184 -0.224051 23 8 0 -2.064003 -1.436264 -0.864187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490495 0.000000 3 C 2.520976 1.522966 0.000000 4 C 2.714198 2.520996 1.490611 0.000000 5 C 2.394342 2.891154 2.496905 1.393106 0.000000 6 C 1.393088 2.496398 2.891967 2.394371 1.397181 7 H 3.291326 2.178274 1.122432 2.151790 3.391349 8 H 2.151937 1.122384 2.178539 3.294281 3.835081 9 H 2.120390 1.126211 2.170098 3.258920 3.471176 10 H 1.102367 2.211584 3.512059 3.805541 3.394133 11 H 3.805757 3.512252 2.211352 1.102396 2.165703 12 H 3.395464 3.987230 3.475983 2.172407 1.100632 13 H 2.172398 3.475584 3.988217 3.395360 2.171801 14 H 3.261593 2.170051 1.126051 2.120707 2.986116 15 C 2.830077 3.896161 4.318304 3.769252 3.401225 16 C 2.162811 2.728190 3.094410 2.914725 3.049722 17 C 2.916028 3.098179 2.727801 2.162228 2.707112 18 C 3.768293 4.320821 3.898052 2.832912 2.894201 19 O 3.714523 4.677795 4.677996 3.717391 3.315374 20 H 2.399452 2.664654 3.344950 3.614517 3.895988 21 H 3.618968 3.353355 2.667348 2.399446 3.378118 22 O 4.841199 5.308230 4.627829 3.377407 3.471215 23 O 3.372913 4.623632 5.304588 4.841843 4.273313 6 7 8 9 10 6 C 0.000000 7 H 3.833360 0.000000 8 H 3.392011 2.288733 0.000000 9 H 2.983167 2.902125 1.800868 0.000000 10 H 2.165760 4.171587 2.495519 2.598649 0.000000 11 H 3.394146 2.496630 4.175448 4.216604 4.888265 12 H 2.171788 4.310800 4.933121 4.501615 4.306598 13 H 1.100630 4.931176 4.311049 3.822500 2.506464 14 H 3.475741 1.801058 2.899497 2.259445 4.219569 15 C 2.893686 4.639971 4.043854 4.845036 2.956890 16 C 2.707836 3.255379 2.723447 3.796615 2.560844 17 C 3.048912 2.719174 3.265100 4.195799 3.666749 18 C 3.398600 4.043100 4.647919 5.351500 4.459625 19 O 3.312938 4.980502 4.984310 5.652785 4.110394 20 H 3.378488 3.332608 2.232213 3.667020 2.490590 21 H 3.897038 2.231994 3.348023 4.424891 4.405311 22 O 4.270502 4.725601 5.703511 6.294728 5.602479 23 O 3.470533 5.694188 4.722575 5.436987 3.110970 11 12 13 14 15 11 H 0.000000 12 H 2.506329 0.000000 13 H 4.306392 2.508841 0.000000 14 H 2.596560 3.825031 4.507209 0.000000 15 C 4.462546 3.906408 3.084964 5.350904 0.000000 16 C 3.666222 3.866626 3.378070 4.193031 1.489169 17 C 2.560885 3.377397 3.864549 3.795680 2.329898 18 C 2.962499 3.086160 3.901000 4.847357 2.279237 19 O 4.116208 3.461605 3.456430 5.654699 1.408975 20 H 4.401290 4.818757 4.056559 4.416885 2.250711 21 H 2.489167 4.054857 4.818283 3.667244 3.348552 22 O 3.119361 3.320962 4.704609 5.441590 3.406986 23 O 5.605341 4.711058 3.320334 6.293471 1.220577 16 17 18 19 20 16 C 0.000000 17 C 1.408496 0.000000 18 C 2.329788 1.489334 0.000000 19 O 2.360126 2.360286 1.408955 0.000000 20 H 1.092919 2.234807 3.348900 3.344186 0.000000 21 H 2.235054 1.092929 2.249995 3.343474 2.698219 22 O 3.538303 2.503562 1.220562 2.234838 4.535507 23 O 2.503458 3.538432 3.406998 2.234858 2.931721 21 22 23 21 H 0.000000 22 O 2.930691 0.000000 23 O 4.535255 4.439118 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 -1.303185 1.356227 0.298420 2 6 0 -2.402045 0.762175 -0.514713 3 6 0 -2.401237 -0.760785 -0.518811 4 6 0 -1.304290 -1.357968 0.294823 5 6 0 -0.848554 -0.701139 1.435710 6 6 0 -0.847238 0.696041 1.437261 7 1 0 -2.349004 -1.140594 -1.573738 8 1 0 -2.354636 1.148124 -1.567586 9 1 0 -3.376238 1.128715 -0.084657 10 1 0 -1.151976 2.443193 0.194237 11 1 0 -1.155183 -2.445069 0.188731 12 1 0 -0.353585 -1.258323 2.245613 13 1 0 -0.350316 1.250515 2.247825 14 1 0 -3.376516 -1.130708 -0.094572 15 6 0 1.466189 1.140480 -0.243200 16 6 0 0.277150 0.703555 -1.026084 17 6 0 0.278485 -0.704941 -1.025636 18 6 0 1.468582 -1.138755 -0.242316 19 8 0 2.154691 0.001751 0.219911 20 1 0 -0.143776 1.347578 -1.802310 21 1 0 -0.138722 -1.350637 -1.802495 22 8 0 1.953150 -2.218067 0.057770 23 8 0 1.948010 2.221049 0.056848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576822 0.8576813 0.6507665 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 468.5890276303 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: "H:\3rd Year Comp\Diels-Alder\Endo_DA_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515040778812E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.93D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.28D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.59D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.70D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.46D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.56D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55271 -1.45888 -1.44114 -1.36646 -1.22989 Alpha occ. eigenvalues -- -1.19319 -1.18298 -0.97001 -0.89291 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81047 -0.68080 -0.66068 -0.64854 Alpha occ. eigenvalues -- -0.64365 -0.62922 -0.60029 -0.58561 -0.57161 Alpha occ. eigenvalues -- -0.55237 -0.54615 -0.54053 -0.52973 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44565 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36847 -0.34504 Alpha virt. eigenvalues -- -0.03573 -0.02015 0.02872 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09392 0.10659 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13412 0.13821 0.14166 Alpha virt. eigenvalues -- 0.14323 0.14627 0.15075 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15825 0.16196 0.17500 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083552 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140063 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.139991 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083476 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150355 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909927 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900651 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861239 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861380 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847336 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847290 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900595 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678848 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206980 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206632 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678991 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258674 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826721 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826767 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265172 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265289 Mulliken charges: 1 1 C -0.083552 2 C -0.140063 3 C -0.139991 4 C -0.083476 5 C -0.150197 6 C -0.150355 7 H 0.090073 8 H 0.090128 9 H 0.099349 10 H 0.138761 11 H 0.138620 12 H 0.152664 13 H 0.152710 14 H 0.099405 15 C 0.321152 16 C -0.206980 17 C -0.206632 18 C 0.321009 19 O -0.258674 20 H 0.173279 21 H 0.173233 22 O -0.265172 23 O -0.265289 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055208 2 C 0.049414 3 C 0.049487 4 C 0.055144 5 C 0.002467 6 C 0.002354 15 C 0.321152 16 C -0.033701 17 C -0.033400 18 C 0.321009 19 O -0.258674 22 O -0.265172 23 O -0.265289 APT charges: 1 1 C -0.066559 2 C -0.041884 3 C -0.041847 4 C -0.067060 5 C -0.188662 6 C -0.188856 7 H 0.036001 8 H 0.036144 9 H 0.050442 10 H 0.098146 11 H 0.098057 12 H 0.147471 13 H 0.147489 14 H 0.050528 15 C 1.115451 16 C -0.151331 17 C -0.149755 18 C 1.114938 19 O -0.809872 20 H 0.116825 21 H 0.116632 22 O -0.711110 23 O -0.711190 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031587 2 C 0.044702 3 C 0.044683 4 C 0.030997 5 C -0.041190 6 C -0.041367 15 C 1.115451 16 C -0.034506 17 C -0.033123 18 C 1.114938 19 O -0.809872 22 O -0.711110 23 O -0.711190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8581 Y= -0.0070 Z= -1.9262 Tot= 6.1666 N-N= 4.685890276303D+02 E-N=-8.393824795230D+02 KE=-4.711630544469D+01 Exact polarizability: 98.617 -0.013 121.605 -0.890 0.005 82.647 Approx polarizability: 66.343 -0.017 116.033 -0.860 0.002 72.239 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.6154 -0.4300 -0.2710 -0.0104 1.4609 2.9385 Low frequencies --- 3.3068 62.4836 111.6864 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5190260 23.5375150 8.9892878 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.6154 62.4836 111.6864 Red. masses -- 6.7012 4.3347 6.8001 Frc consts -- 2.5688 0.0100 0.0500 IR Inten -- 71.7694 1.5298 3.4367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.12 0.00 -0.05 2 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 3 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 4 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 5 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 6 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.26 0.00 -0.10 7 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06 8 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 -0.01 0.06 9 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 10 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.11 0.00 -0.06 11 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.13 0.00 -0.07 12 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 13 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.37 0.00 -0.17 14 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 -0.01 0.17 15 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.10 0.00 0.01 16 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.01 -0.17 17 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.01 -0.17 18 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 19 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 20 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.02 -0.17 21 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 0.00 -0.18 22 8 -0.01 0.00 0.00 -0.02 -0.05 -0.19 -0.21 -0.01 0.15 23 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.19 0.01 0.14 4 5 6 A A A Frequencies -- 113.5979 166.3961 188.1115 Red. masses -- 7.1812 15.5173 2.2269 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2381 0.9902 0.4142 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.07 -0.06 0.02 0.00 -0.01 -0.09 0.05 0.02 2 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 3 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 4 6 -0.11 0.07 0.06 0.02 0.00 -0.01 0.09 0.05 -0.03 5 6 -0.06 0.08 0.03 0.05 0.00 -0.01 0.02 0.08 0.00 6 6 0.08 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 7 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 8 1 -0.06 0.16 0.03 -0.01 0.00 0.02 -0.38 0.17 0.18 9 1 0.08 0.16 0.12 0.01 0.00 0.04 -0.11 -0.24 0.37 10 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 11 1 -0.23 0.05 0.12 0.01 0.00 -0.01 0.11 0.05 0.03 12 1 -0.14 0.07 0.07 0.07 0.00 -0.03 0.00 0.09 0.02 13 1 0.16 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 14 1 -0.07 0.16 -0.11 0.01 0.00 0.04 0.11 -0.24 -0.37 15 6 -0.12 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 16 6 -0.02 -0.18 -0.06 0.00 0.00 -0.02 -0.01 -0.02 0.00 17 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 18 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 19 8 -0.01 -0.01 0.00 -0.44 0.00 0.63 0.00 -0.03 0.00 20 1 -0.02 -0.26 -0.13 0.04 0.00 -0.04 -0.06 -0.02 0.04 21 1 0.02 -0.26 0.11 0.04 0.00 -0.04 0.06 -0.02 -0.04 22 8 0.31 -0.02 -0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 23 8 -0.32 -0.02 0.16 0.21 -0.01 -0.36 0.01 -0.04 -0.01 7 8 9 A A A Frequencies -- 221.7109 241.3521 340.2329 Red. masses -- 4.0746 3.2183 3.0445 Frc consts -- 0.1180 0.1105 0.2076 IR Inten -- 4.6776 0.6189 0.4138 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 2 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 3 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 4 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 5 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 6 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 7 1 0.36 0.00 -0.06 0.29 0.01 -0.08 -0.28 -0.01 0.11 8 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 9 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 0.03 0.00 0.33 10 1 0.13 0.00 0.12 0.16 -0.08 -0.20 0.21 -0.06 -0.15 11 1 0.14 0.01 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 12 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 13 1 -0.25 0.00 0.26 0.23 0.00 -0.17 -0.31 0.01 0.14 14 1 0.15 0.01 -0.21 -0.08 -0.13 -0.35 0.03 0.00 0.33 15 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 16 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 17 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 18 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 19 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 20 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 21 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 22 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 23 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 10 11 12 A A A Frequencies -- 392.2906 447.3302 492.4184 Red. masses -- 10.8251 7.7042 2.1137 Frc consts -- 0.9815 0.9083 0.3020 IR Inten -- 18.5125 0.2245 0.3094 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 0.09 -0.03 -0.06 2 6 -0.05 0.00 0.05 0.00 0.04 -0.03 0.01 0.01 0.01 3 6 -0.05 0.00 0.05 0.00 0.04 0.03 -0.01 0.01 -0.01 4 6 0.03 0.01 -0.06 -0.06 0.00 0.07 -0.09 -0.03 0.06 5 6 -0.04 0.00 -0.03 0.03 0.02 0.00 0.17 0.01 -0.08 6 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 -0.17 0.01 0.08 7 1 -0.18 -0.01 0.05 0.03 0.01 0.04 0.14 0.04 -0.02 8 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 -0.14 0.04 0.02 9 1 0.01 0.00 0.18 0.02 0.08 -0.01 0.09 0.01 0.19 10 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 0.13 -0.03 -0.06 11 1 0.10 0.02 -0.12 -0.02 0.02 0.02 -0.13 -0.03 0.06 12 1 -0.07 0.00 -0.01 0.10 0.06 -0.02 0.53 0.06 -0.26 13 1 -0.08 0.00 0.00 -0.10 0.06 0.02 -0.53 0.06 0.26 14 1 0.01 0.00 0.19 -0.02 0.08 0.01 -0.09 0.01 -0.19 15 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 0.01 -0.02 16 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 -0.01 -0.02 17 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 -0.01 0.02 18 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 0.01 0.02 19 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 0.01 0.00 20 1 0.20 0.01 0.11 -0.09 0.18 0.37 0.03 -0.05 -0.07 21 1 0.20 -0.01 0.11 0.09 0.19 -0.37 -0.03 -0.05 0.07 22 8 -0.32 -0.28 -0.22 0.03 0.00 0.16 -0.01 0.00 -0.02 23 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6731 583.2020 600.6431 Red. masses -- 6.4139 5.5388 5.4321 Frc consts -- 1.1418 1.1099 1.1546 IR Inten -- 11.8824 0.8331 0.7950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 0.05 0.31 -0.02 2 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 0.15 0.03 0.11 3 6 0.06 0.09 0.06 0.18 0.20 0.12 0.15 -0.02 0.11 4 6 0.04 -0.02 0.04 0.09 -0.06 0.12 0.05 -0.31 -0.02 5 6 0.01 -0.06 0.06 0.10 -0.18 0.17 -0.11 -0.02 -0.18 6 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 -0.11 0.02 -0.19 7 1 0.05 0.05 0.07 0.28 0.17 0.12 -0.10 0.03 0.08 8 1 -0.04 0.05 -0.07 -0.28 0.17 -0.12 -0.11 -0.03 0.08 9 1 -0.08 0.10 -0.12 -0.19 0.14 -0.09 0.16 -0.13 0.28 10 1 0.03 -0.02 0.01 0.06 -0.06 0.06 0.07 0.30 0.00 11 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 0.07 -0.30 0.00 12 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 -0.15 0.19 0.00 13 1 0.05 -0.02 -0.12 -0.09 -0.03 -0.26 -0.16 -0.19 -0.01 14 1 0.08 0.10 0.12 0.18 0.13 0.08 0.16 0.13 0.28 15 6 -0.23 0.13 -0.04 0.09 -0.04 0.00 -0.07 0.00 0.08 16 6 -0.19 -0.13 -0.01 0.06 0.05 -0.02 -0.04 -0.01 0.05 17 6 0.19 -0.13 0.01 -0.06 0.05 0.02 -0.04 0.01 0.05 18 6 0.23 0.13 0.04 -0.09 -0.04 0.00 -0.07 0.00 0.08 19 8 0.00 0.20 0.00 0.00 -0.06 0.00 0.01 0.00 -0.06 20 1 -0.32 -0.33 -0.11 0.12 0.09 -0.01 -0.06 0.00 0.06 21 1 0.32 -0.33 0.11 -0.12 0.09 0.01 -0.06 0.00 0.06 22 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 0.02 0.01 -0.02 23 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 677.7892 698.3932 732.4212 Red. masses -- 7.2716 12.1243 5.8978 Frc consts -- 1.9682 3.4842 1.8641 IR Inten -- 6.5895 1.4286 5.8985 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 0.02 2 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 3 6 -0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.02 4 6 0.03 0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 -0.02 5 6 0.01 -0.01 0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 6 6 0.01 0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 7 1 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.02 0.03 -0.03 8 1 -0.03 0.04 0.00 0.01 -0.01 0.00 0.02 0.03 0.03 9 1 0.02 0.01 0.04 0.00 0.00 -0.01 -0.02 -0.02 0.01 10 1 0.21 -0.15 -0.18 0.00 0.02 0.02 0.15 -0.05 -0.12 11 1 0.21 0.15 -0.18 -0.01 -0.02 0.02 -0.15 -0.05 0.12 12 1 0.02 -0.06 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.01 13 1 0.02 0.06 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.01 14 1 0.02 -0.01 0.04 0.00 0.00 -0.01 0.02 -0.02 -0.01 15 6 -0.26 -0.04 0.36 0.06 -0.38 -0.06 -0.09 0.05 0.31 16 6 0.05 -0.03 -0.11 -0.11 -0.03 -0.04 0.22 -0.17 -0.11 17 6 0.05 0.03 -0.11 -0.11 0.03 -0.04 -0.22 -0.17 0.11 18 6 -0.26 0.04 0.36 0.06 0.38 -0.06 0.09 0.05 -0.31 19 8 0.13 0.00 -0.18 0.32 0.00 0.26 0.00 0.02 0.00 20 1 0.31 0.09 -0.15 0.01 0.25 0.14 0.41 -0.19 -0.20 21 1 0.31 -0.09 -0.14 0.01 -0.25 0.14 -0.41 -0.19 0.21 22 8 0.05 0.06 -0.09 -0.13 0.37 -0.05 -0.09 0.10 0.03 23 8 0.05 -0.06 -0.09 -0.13 -0.37 -0.05 0.09 0.10 -0.03 19 20 21 A A A Frequencies -- 773.2334 800.3139 801.9072 Red. masses -- 6.3604 1.2574 1.1398 Frc consts -- 2.2406 0.4745 0.4318 IR Inten -- 2.3147 1.4853 61.9657 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 2 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 3 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 4 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 -0.01 5 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 6 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 7 1 0.03 -0.01 0.00 0.35 0.25 -0.02 0.13 0.08 -0.01 8 1 -0.03 0.00 0.01 0.35 -0.25 -0.02 0.13 -0.08 -0.01 9 1 0.04 -0.01 0.06 -0.11 0.24 -0.33 -0.03 0.08 -0.13 10 1 -0.13 0.05 0.12 -0.08 0.05 0.04 0.39 -0.08 -0.27 11 1 0.13 0.05 -0.12 -0.08 -0.05 0.04 0.39 0.08 -0.26 12 1 0.04 -0.03 -0.01 -0.13 0.01 0.07 0.40 0.06 -0.22 13 1 -0.04 -0.03 0.01 -0.13 -0.01 0.07 0.40 -0.06 -0.22 14 1 -0.04 -0.01 -0.06 -0.11 -0.23 -0.34 -0.03 -0.08 -0.13 15 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.02 17 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.02 18 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.05 21 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.05 22 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6688 895.8407 974.0279 Red. masses -- 1.5256 1.1397 1.5910 Frc consts -- 0.6955 0.5389 0.8893 IR Inten -- 1.6446 15.7778 0.1813 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 2 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 3 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 4 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 0.01 0.07 -0.01 5 6 -0.01 -0.05 0.08 -0.05 0.01 0.03 0.10 -0.04 0.03 6 6 0.01 -0.05 -0.08 -0.05 -0.01 0.04 -0.09 -0.04 -0.03 7 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 0.09 -0.08 0.02 8 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 9 1 0.15 -0.02 0.19 0.01 -0.11 0.09 0.12 -0.03 0.14 10 1 -0.45 0.18 0.37 -0.20 0.06 0.18 0.32 0.01 -0.15 11 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 -0.31 0.01 0.14 12 1 0.18 -0.01 -0.01 0.35 0.05 -0.17 -0.22 -0.05 0.21 13 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 0.21 -0.05 -0.21 14 1 -0.15 -0.02 -0.20 0.01 0.11 0.09 -0.12 -0.03 -0.15 15 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 16 6 0.01 -0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 17 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 18 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 20 1 -0.01 -0.06 0.00 0.35 -0.09 -0.31 -0.30 0.15 0.31 21 1 0.02 -0.05 -0.01 0.35 0.10 -0.31 0.31 0.16 -0.31 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 980.7362 982.9593 995.1707 Red. masses -- 1.3123 1.4268 1.9038 Frc consts -- 0.7437 0.8122 1.1109 IR Inten -- 1.7874 6.1688 0.0648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 -0.12 0.00 2 6 -0.01 0.03 -0.03 -0.02 -0.01 0.01 0.00 0.04 -0.08 3 6 -0.01 -0.03 -0.03 0.02 0.00 0.00 0.00 0.04 0.08 4 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 -0.12 0.00 5 6 0.05 0.00 0.00 -0.11 -0.02 0.06 -0.04 0.06 -0.08 6 6 0.06 0.00 0.00 0.11 -0.02 -0.06 0.04 0.06 0.08 7 1 -0.05 -0.18 0.03 -0.02 -0.02 0.00 0.24 0.06 0.08 8 1 -0.05 0.18 0.03 0.02 -0.03 -0.01 -0.25 0.06 -0.08 9 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 0.11 0.13 0.14 10 1 0.38 -0.05 -0.23 0.18 -0.03 -0.14 -0.27 -0.06 0.14 11 1 0.38 0.05 -0.23 -0.20 -0.03 0.15 0.27 -0.06 -0.14 12 1 -0.17 0.00 0.14 0.49 0.03 -0.26 -0.10 0.08 -0.02 13 1 -0.20 0.01 0.15 -0.48 0.03 0.26 0.10 0.08 0.02 14 1 -0.07 0.16 0.01 0.05 -0.02 0.06 -0.11 0.13 -0.14 15 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 16 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 -0.01 -0.04 17 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 -0.01 0.04 18 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.24 -0.18 -0.26 -0.22 0.12 0.22 -0.34 0.15 0.31 21 1 0.24 0.18 -0.27 0.21 0.11 -0.21 0.33 0.15 -0.31 22 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7833 1060.3560 1071.3821 Red. masses -- 2.1775 1.6514 1.9855 Frc consts -- 1.4382 1.0940 1.3428 IR Inten -- 1.7672 2.3162 7.1897 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 2 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 3 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.02 0.01 0.04 4 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 5 6 0.01 0.02 0.02 0.05 0.01 0.04 -0.02 0.00 0.00 6 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 7 1 -0.07 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 8 1 -0.09 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 9 1 -0.07 0.16 -0.08 -0.11 0.08 -0.20 0.09 0.00 0.15 10 1 0.26 0.09 0.45 -0.21 0.01 0.08 0.04 -0.03 -0.05 11 1 0.25 -0.09 0.45 0.22 0.01 -0.07 -0.04 -0.03 0.04 12 1 0.09 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 13 1 0.08 -0.16 0.08 -0.03 0.20 -0.17 -0.03 0.02 0.02 14 1 -0.08 -0.17 -0.09 0.11 0.07 0.20 -0.09 0.01 -0.15 15 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 16 6 -0.03 0.02 -0.05 0.04 -0.02 -0.01 0.06 -0.03 0.09 17 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 18 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 19 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.17 0.00 20 1 -0.04 0.19 0.11 -0.06 0.19 0.22 0.56 0.31 0.08 21 1 -0.05 -0.20 0.11 0.05 0.19 -0.22 -0.56 0.30 -0.08 22 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 23 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0203 1099.5342 1099.7187 Red. masses -- 1.5997 2.3267 1.7826 Frc consts -- 1.1281 1.6573 1.2702 IR Inten -- 5.1791 7.8077 13.9536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.01 0.01 0.00 0.10 0.08 -0.03 2 6 0.03 -0.03 0.02 -0.02 0.02 -0.01 -0.10 -0.01 -0.02 3 6 0.03 0.03 0.02 -0.01 -0.02 0.00 0.11 -0.01 0.02 4 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 7 1 0.06 -0.05 0.05 0.01 -0.05 0.01 0.08 -0.25 0.10 8 1 0.06 0.05 0.05 0.00 0.01 0.00 -0.08 -0.25 -0.10 9 1 -0.05 -0.19 -0.01 -0.01 0.02 0.02 -0.23 -0.18 -0.23 10 1 0.03 -0.03 -0.16 0.03 0.01 0.07 -0.05 0.11 0.16 11 1 0.03 0.03 -0.16 0.04 0.01 0.04 0.05 0.11 -0.16 12 1 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.14 -0.34 -0.19 13 1 -0.02 0.03 -0.01 0.01 -0.04 0.02 0.14 -0.34 0.19 14 1 -0.05 0.19 -0.01 0.03 -0.04 0.05 0.23 -0.18 0.22 15 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 16 6 -0.11 0.03 -0.07 0.13 0.01 0.10 0.03 -0.02 -0.01 17 6 -0.11 -0.03 -0.06 0.12 -0.01 0.10 -0.05 -0.02 0.00 18 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.02 0.00 19 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.01 0.06 0.01 20 1 0.27 0.54 0.16 0.42 0.43 0.29 -0.04 0.10 0.12 21 1 0.28 -0.55 0.16 0.43 -0.41 0.27 -0.01 0.14 -0.16 22 8 0.02 -0.05 0.02 -0.04 0.06 -0.02 0.00 -0.02 0.00 23 8 0.02 0.06 0.02 -0.04 -0.07 -0.02 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1165.4251 1170.7321 1182.0161 Red. masses -- 1.2120 1.1504 1.2218 Frc consts -- 0.9699 0.9290 1.0058 IR Inten -- 1.6757 1.5644 0.7471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 2 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 3 6 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 4 6 -0.01 -0.04 0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 5 6 0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 6 6 0.02 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.04 7 1 -0.26 0.35 -0.18 0.05 -0.41 0.09 0.00 -0.11 0.03 8 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 9 1 0.22 0.36 0.16 0.16 0.50 0.07 -0.12 -0.14 -0.11 10 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 11 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 12 1 0.03 -0.01 0.05 -0.01 -0.06 -0.02 0.13 0.38 0.25 13 1 0.03 0.01 0.05 0.01 -0.05 0.02 0.13 -0.39 0.25 14 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.12 0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 21 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5777 1204.1044 1208.9273 Red. masses -- 1.4155 1.1487 3.0720 Frc consts -- 1.2041 0.9813 2.6452 IR Inten -- 1.1265 32.9030 234.2164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 2 6 0.02 -0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 3 6 0.02 0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 4 6 -0.03 0.08 0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 5 6 -0.02 0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 6 6 -0.02 -0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 7 1 0.02 0.08 -0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 8 1 0.02 -0.08 -0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 9 1 0.13 0.12 0.13 -0.01 0.01 0.00 0.03 0.04 0.01 10 1 0.14 -0.09 0.16 0.33 -0.01 0.46 -0.18 0.00 -0.31 11 1 0.14 0.09 0.15 -0.33 -0.01 -0.46 0.18 0.00 0.31 12 1 0.04 0.56 0.24 0.06 0.30 0.15 -0.02 -0.14 -0.08 13 1 0.04 -0.56 0.24 -0.06 0.30 -0.15 0.02 -0.15 0.08 14 1 0.13 -0.11 0.13 0.01 0.01 0.00 -0.03 0.04 0.00 15 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 16 6 -0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.02 17 6 -0.02 0.01 0.00 0.01 0.01 0.00 0.01 0.05 0.02 18 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 19 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 20 1 0.07 0.00 -0.04 -0.04 -0.08 -0.06 -0.32 -0.33 -0.16 21 1 0.07 0.01 -0.04 0.04 -0.08 0.06 0.33 -0.33 0.16 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.3827 1306.4650 1335.6709 Red. masses -- 1.1163 2.8468 1.3215 Frc consts -- 1.0119 2.8629 1.3890 IR Inten -- 2.6989 10.9529 0.0573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 0.06 2 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 3 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 4 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 5 6 0.01 0.01 0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 6 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 7 1 -0.25 0.39 -0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 8 1 -0.25 -0.39 -0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 9 1 -0.19 -0.35 -0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 10 1 0.17 0.01 0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 11 1 0.17 -0.01 0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 12 1 0.02 0.04 0.03 -0.01 -0.08 -0.05 0.07 0.39 0.22 13 1 0.02 -0.04 0.04 0.01 -0.08 0.04 -0.07 0.39 -0.22 14 1 -0.19 0.35 -0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 15 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 16 6 0.02 0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 17 6 0.02 -0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 18 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 1 -0.03 0.00 0.02 0.23 0.57 0.17 0.03 0.04 0.01 21 1 -0.03 0.00 0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 22 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4332 1391.4860 1403.8308 Red. masses -- 1.3254 3.7290 1.4400 Frc consts -- 1.5118 4.2540 1.6721 IR Inten -- 40.6809 169.6233 10.5243 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 0.01 0.01 0.02 0.04 0.00 2 6 0.03 -0.05 0.02 0.04 -0.04 0.02 -0.08 -0.08 -0.06 3 6 -0.03 -0.05 -0.02 -0.01 -0.05 -0.01 -0.08 0.08 -0.06 4 6 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.02 -0.04 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.02 6 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 0.02 0.02 7 1 0.46 0.25 -0.08 0.25 0.15 -0.06 0.48 0.11 -0.02 8 1 -0.40 0.22 0.08 -0.44 0.22 0.08 0.48 -0.12 -0.03 9 1 -0.06 0.23 -0.38 -0.07 0.25 -0.41 0.11 -0.17 0.42 10 1 0.02 0.02 0.01 0.00 0.00 0.00 0.10 0.04 0.10 11 1 -0.01 0.01 -0.01 -0.03 0.02 -0.02 0.10 -0.04 0.10 12 1 0.01 0.04 0.03 0.01 0.04 0.01 0.01 -0.04 0.00 13 1 -0.01 0.04 -0.02 0.00 0.03 -0.03 0.01 0.04 0.00 14 1 0.07 0.26 0.43 0.04 0.15 0.24 0.11 0.16 0.42 15 6 -0.06 0.04 -0.04 0.21 -0.13 0.15 0.02 -0.01 0.01 16 6 0.02 0.00 0.01 -0.07 -0.02 -0.05 0.00 0.00 -0.01 17 6 0.02 -0.01 0.01 -0.07 0.01 -0.05 0.00 0.00 -0.01 18 6 -0.06 -0.04 -0.04 0.21 0.14 0.15 0.02 0.01 0.01 19 8 0.05 0.00 0.03 -0.17 0.00 -0.11 -0.01 0.00 -0.01 20 1 0.07 0.06 0.03 -0.11 -0.14 -0.11 -0.04 -0.02 0.00 21 1 0.01 -0.03 0.03 -0.17 0.16 -0.11 -0.04 0.02 0.00 22 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2116 1441.3532 1479.9797 Red. masses -- 2.0883 2.3166 5.6539 Frc consts -- 2.4400 2.8356 7.2964 IR Inten -- 1.5579 3.1202 98.1921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.01 0.07 0.08 0.04 -0.15 0.06 -0.07 2 6 0.02 0.21 0.02 -0.14 -0.11 -0.11 0.05 0.00 0.02 3 6 0.03 -0.21 0.02 0.14 -0.11 0.11 0.05 0.00 0.02 4 6 -0.02 0.05 -0.01 -0.07 0.08 -0.04 -0.15 -0.06 -0.07 5 6 0.00 0.01 0.00 -0.01 -0.05 -0.04 0.04 0.14 0.08 6 6 0.00 -0.01 0.00 0.01 -0.05 0.04 0.04 -0.14 0.08 7 1 0.21 0.38 -0.15 -0.26 0.35 -0.10 0.08 -0.10 0.05 8 1 0.21 -0.37 -0.16 0.26 0.36 0.10 0.08 0.10 0.05 9 1 -0.04 -0.34 0.25 0.17 0.30 0.19 0.13 0.16 0.09 10 1 -0.18 -0.03 -0.16 0.00 0.07 -0.05 0.12 0.01 -0.11 11 1 -0.18 0.04 -0.16 0.01 0.07 0.06 0.12 -0.01 -0.11 12 1 0.00 0.07 0.03 0.03 0.24 0.13 0.05 0.06 0.01 13 1 0.00 -0.07 0.03 -0.03 0.24 -0.13 0.05 -0.06 0.01 14 1 -0.05 0.34 0.25 -0.17 0.30 -0.19 0.13 -0.16 0.09 15 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 -0.04 18 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 -0.02 -0.01 0.00 0.00 0.01 0.01 -0.43 0.07 -0.01 21 1 -0.02 0.01 0.00 0.00 0.01 -0.01 -0.43 -0.07 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1545.0013 1672.4378 1695.2016 Red. masses -- 4.5399 9.5396 8.4317 Frc consts -- 6.3850 15.7210 14.2760 IR Inten -- 2.7768 13.5212 18.2364 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 0.21 -0.14 0.34 2 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 -0.07 -0.01 -0.06 3 6 -0.06 0.03 -0.06 0.03 0.01 0.01 0.07 -0.01 0.06 4 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 -0.21 -0.13 -0.34 5 6 -0.05 0.24 -0.11 0.07 0.43 0.17 0.14 0.19 0.31 6 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 -0.14 0.19 -0.31 7 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 0.14 -0.05 0.04 8 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 -0.14 -0.05 -0.04 9 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 -0.03 -0.01 -0.04 10 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 -0.11 -0.15 -0.08 11 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 0.11 -0.15 0.08 12 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 0.04 -0.30 0.00 13 1 -0.13 0.15 -0.32 0.02 -0.02 -0.07 -0.04 -0.30 0.00 14 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 0.03 -0.01 0.04 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.06 0.00 0.01 -0.33 -0.03 -0.02 0.00 0.00 17 6 0.01 -0.06 0.00 0.01 0.33 -0.03 0.02 0.01 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 0.05 -0.01 -0.04 21 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 -0.05 -0.01 0.04 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3226 2175.7585 2985.5468 Red. masses -- 13.1578 12.8777 1.0862 Frc consts -- 34.1659 35.9179 5.7042 IR Inten -- 616.8860 200.1357 0.5133 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.39 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.51 -0.19 -0.21 10 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 11 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.49 -0.19 0.20 15 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 22 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 23 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0572 3078.4460 3079.3309 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8246 5.8572 5.8773 IR Inten -- 11.2979 6.3225 2.0279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 3 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.15 -0.37 -0.04 0.19 0.54 -0.04 0.19 0.54 8 1 0.00 0.14 -0.35 -0.04 -0.20 0.56 0.04 0.18 -0.53 9 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.35 0.12 0.17 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.52 0.20 -0.21 0.33 0.12 -0.16 0.37 0.13 -0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.3423 3165.3291 3179.5065 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3631 6.3606 6.4200 IR Inten -- 49.4809 10.7556 45.8388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 -0.01 -0.06 0.01 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 -0.01 -0.01 0.05 0.01 0.00 0.01 0.00 5 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.04 6 6 0.00 0.01 0.01 0.01 0.01 0.01 0.02 0.03 0.04 7 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.09 0.61 -0.06 0.10 0.73 -0.07 -0.02 -0.16 0.02 11 1 -0.10 0.73 0.08 0.09 -0.60 -0.06 0.02 -0.15 -0.02 12 1 0.08 -0.09 0.13 -0.08 0.09 -0.13 0.31 -0.35 0.51 13 1 -0.06 -0.07 -0.10 -0.09 -0.10 -0.15 -0.31 -0.34 -0.51 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8765 3220.2137 3227.0192 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5155 6.6019 6.6720 IR Inten -- 73.9049 52.7903 86.2397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 11 1 0.02 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 12 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 13 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.02 0.02 -0.27 0.41 -0.49 0.28 -0.42 0.50 21 1 0.01 0.02 0.02 0.28 0.42 0.50 0.27 0.41 0.50 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.973922104.209462773.25470 X 0.99984 -0.00003 0.01761 Y 0.00003 1.00000 0.00006 Z -0.01761 -0.00006 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04116 0.03123 Rotational constants (GHZ): 1.25768 0.85768 0.65077 1 imaginary frequencies ignored. Zero-point vibrational energy 485710.0 (Joules/Mol) 116.08748 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.90 160.69 163.44 239.41 270.65 (Kelvin) 318.99 347.25 489.52 564.42 643.61 708.48 790.86 839.10 864.19 975.19 1004.83 1053.79 1112.51 1151.47 1153.76 1265.65 1288.91 1401.41 1411.06 1414.26 1431.83 1523.35 1525.61 1541.48 1574.05 1581.98 1582.25 1676.78 1684.42 1700.66 1728.80 1732.44 1739.37 1784.63 1879.71 1921.73 2001.96 2002.04 2019.80 2026.10 2073.78 2129.36 2222.91 2406.26 2439.01 3020.45 3130.43 4295.53 4327.92 4429.19 4430.46 4552.78 4554.20 4574.59 4589.52 4633.16 4642.96 Zero-point correction= 0.184997 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196131 Thermal correction to Gibbs Free Energy= 0.148853 Sum of electronic and zero-point Energies= 0.133493 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097349 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.481 39.446 99.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.505 Vibrational 120.704 33.484 27.562 Vibration 1 0.597 1.972 4.377 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.793 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.806 1.367 0.804 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340845D-68 -68.467442 -157.652112 Total V=0 0.421858D+17 16.625167 38.280861 Vib (Bot) 0.352317D-82 -82.453066 -189.855201 Vib (Bot) 1 0.330394D+01 0.519032 1.195115 Vib (Bot) 2 0.183315D+01 0.263198 0.606035 Vib (Bot) 3 0.180155D+01 0.255647 0.588650 Vib (Bot) 4 0.121253D+01 0.083693 0.192711 Vib (Bot) 5 0.106467D+01 0.027216 0.062667 Vib (Bot) 6 0.891528D+00 -0.049865 -0.114818 Vib (Bot) 7 0.811925D+00 -0.090484 -0.208348 Vib (Bot) 8 0.545678D+00 -0.263063 -0.605726 Vib (Bot) 9 0.456897D+00 -0.340182 -0.783298 Vib (Bot) 10 0.384187D+00 -0.415458 -0.956627 Vib (Bot) 11 0.336006D+00 -0.473652 -1.090625 Vib (Bot) 12 0.285591D+00 -0.544255 -1.253194 Vib (Bot) 13 0.260447D+00 -0.584281 -1.345356 Vib (Bot) 14 0.248435D+00 -0.604787 -1.392573 Vib (V=0) 0.436057D+03 2.639543 6.077773 Vib (V=0) 1 0.384156D+01 0.584507 1.345878 Vib (V=0) 2 0.240011D+01 0.380232 0.875517 Vib (V=0) 3 0.236965D+01 0.374684 0.862743 Vib (V=0) 4 0.181158D+01 0.258057 0.594198 Vib (V=0) 5 0.167623D+01 0.224335 0.516550 Vib (V=0) 6 0.152217D+01 0.182462 0.420134 Vib (V=0) 7 0.145353D+01 0.162424 0.373996 Vib (V=0) 8 0.124011D+01 0.093461 0.215201 Vib (V=0) 9 0.117731D+01 0.070892 0.163236 Vib (V=0) 10 0.113055D+01 0.053292 0.122708 Vib (V=0) 11 0.110241D+01 0.042344 0.097501 Vib (V=0) 12 0.107581D+01 0.031737 0.073078 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105832D+01 0.024617 0.056682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103588D+07 6.015308 13.850758 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012323 -0.000019564 -0.000019454 2 6 0.000018592 -0.000039825 0.000070575 3 6 -0.000040214 -0.000021337 -0.000108643 4 6 0.000027603 0.000061432 0.000047454 5 6 0.000008367 0.000039592 -0.000068441 6 6 0.000009158 -0.000036118 -0.000043853 7 1 0.000012232 0.000016517 0.000022611 8 1 0.000008281 0.000017491 -0.000024430 9 1 0.000002640 0.000032365 -0.000029603 10 1 0.000000330 0.000005555 0.000000539 11 1 -0.000007749 -0.000016104 -0.000023837 12 1 0.000006177 0.000002970 -0.000015643 13 1 0.000002769 -0.000000269 0.000005911 14 1 0.000005852 -0.000004287 0.000015230 15 6 -0.000001886 0.000005372 0.000003983 16 6 -0.000010858 -0.000024317 0.000102924 17 6 -0.000073455 0.000031263 0.000011062 18 6 0.000016983 -0.000021289 -0.000026665 19 8 0.000011241 0.000009527 -0.000021353 20 1 -0.000008431 0.000003279 -0.000028828 21 1 0.000042960 -0.000034959 0.000054515 22 8 -0.000016926 -0.000017025 0.000052719 23 8 -0.000001344 0.000009729 0.000023227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108643 RMS 0.000032840 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113529 RMS 0.000020033 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.12464 0.00111 0.00382 0.00665 0.00879 Eigenvalues --- 0.00996 0.01129 0.01224 0.01291 0.01410 Eigenvalues --- 0.01888 0.02098 0.02238 0.02403 0.02789 Eigenvalues --- 0.03021 0.03193 0.03285 0.03628 0.03678 Eigenvalues --- 0.04017 0.04237 0.04969 0.05186 0.05847 Eigenvalues --- 0.06950 0.08219 0.08416 0.08963 0.10250 Eigenvalues --- 0.11024 0.11200 0.11395 0.12508 0.14032 Eigenvalues --- 0.15892 0.16944 0.18491 0.18725 0.27436 Eigenvalues --- 0.29298 0.29384 0.31153 0.31594 0.31736 Eigenvalues --- 0.32487 0.33971 0.35153 0.35507 0.36151 Eigenvalues --- 0.36402 0.36881 0.39013 0.39797 0.41923 Eigenvalues --- 0.44312 0.47510 0.54193 0.56731 0.66346 Eigenvalues --- 0.72856 1.17462 1.18543 Eigenvectors required to have negative eigenvalues: R13 R21 R2 R14 D76 1 -0.50210 0.21487 0.19015 -0.18611 -0.16792 D7 R10 R11 D1 D25 1 0.16762 -0.16034 0.15966 -0.15919 0.14816 Angle between quadratic step and forces= 75.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202342 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81663 0.00002 0.00000 0.00007 0.00007 2.81670 R2 2.63255 -0.00001 0.00000 -0.00007 -0.00007 2.63249 R3 2.08317 -0.00001 0.00000 0.00000 0.00000 2.08317 R4 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R5 2.12100 0.00002 0.00000 0.00009 0.00009 2.12109 R6 2.12823 -0.00004 0.00000 -0.00018 -0.00018 2.12805 R7 2.81685 -0.00001 0.00000 -0.00015 -0.00015 2.81669 R8 2.12109 0.00001 0.00000 0.00000 0.00000 2.12109 R9 2.12793 0.00001 0.00000 0.00012 0.00012 2.12805 R10 5.04056 -0.00005 0.00000 -0.00299 -0.00299 5.03756 R11 2.63259 -0.00002 0.00000 -0.00010 -0.00010 2.63249 R12 2.08323 -0.00001 0.00000 -0.00006 -0.00006 2.08317 R13 4.08602 -0.00011 0.00000 0.00030 0.00030 4.08632 R14 2.64029 0.00005 0.00000 0.00012 0.00012 2.64041 R15 2.07989 -0.00001 0.00000 0.00000 0.00000 2.07989 R16 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R17 4.70384 -0.00001 0.00000 0.00130 0.00130 4.70514 R18 2.81412 -0.00001 0.00000 0.00011 0.00011 2.81424 R19 2.66258 -0.00001 0.00000 -0.00003 -0.00003 2.66255 R20 2.30656 -0.00002 0.00000 -0.00002 -0.00002 2.30654 R21 2.66167 0.00000 0.00000 -0.00001 -0.00001 2.66166 R22 2.06532 0.00000 0.00000 0.00002 0.00002 2.06534 R23 2.81443 -0.00002 0.00000 -0.00020 -0.00020 2.81424 R24 2.06534 0.00005 0.00000 0.00000 0.00000 2.06534 R25 2.66254 -0.00001 0.00000 0.00001 0.00001 2.66255 R26 2.30653 -0.00001 0.00000 0.00001 0.00001 2.30654 A1 2.09255 0.00000 0.00000 0.00048 0.00048 2.09302 A2 2.02925 0.00000 0.00000 -0.00018 -0.00018 2.02907 A3 2.09399 0.00000 0.00000 -0.00007 -0.00007 2.09392 A4 1.98192 0.00000 0.00000 0.00008 0.00008 1.98199 A5 1.92151 -0.00001 0.00000 -0.00021 -0.00021 1.92130 A6 1.87517 0.00002 0.00000 0.00030 0.00030 1.87546 A7 1.91911 -0.00001 0.00000 -0.00022 -0.00022 1.91890 A8 1.90387 -0.00001 0.00000 -0.00009 -0.00009 1.90377 A9 1.85755 0.00001 0.00000 0.00016 0.00016 1.85771 A10 1.98182 0.00001 0.00000 0.00017 0.00017 1.98200 A11 1.91871 -0.00002 0.00000 0.00019 0.00019 1.91890 A12 1.90397 0.00000 0.00000 -0.00019 -0.00019 1.90377 A13 1.79557 -0.00002 0.00000 -0.00257 -0.00257 1.79300 A14 1.92112 0.00001 0.00000 0.00018 0.00018 1.92130 A15 1.87561 0.00000 0.00000 -0.00015 -0.00015 1.87546 A16 1.10390 0.00000 0.00000 0.00079 0.00079 1.10469 A17 1.85796 -0.00001 0.00000 -0.00025 -0.00025 1.85771 A18 0.96840 0.00002 0.00000 0.00125 0.00125 0.96965 A19 2.57423 0.00002 0.00000 0.00277 0.00277 2.57700 A20 2.09309 0.00001 0.00000 -0.00006 -0.00006 2.09303 A21 2.02871 0.00001 0.00000 0.00036 0.00036 2.02907 A22 1.65525 0.00000 0.00000 -0.00005 -0.00005 1.65520 A23 2.09383 -0.00001 0.00000 0.00009 0.00009 2.09392 A24 1.68934 -0.00006 0.00000 -0.00073 -0.00073 1.68861 A25 1.71130 0.00003 0.00000 -0.00021 -0.00021 1.71109 A26 2.06315 -0.00001 0.00000 0.00011 0.00011 2.06326 A27 2.10721 0.00000 0.00000 -0.00005 -0.00005 2.10716 A28 2.10018 0.00001 0.00000 -0.00005 -0.00005 2.10013 A29 2.06313 0.00000 0.00000 0.00013 0.00013 2.06326 A30 2.10723 0.00000 0.00000 -0.00007 -0.00007 2.10716 A31 2.10020 0.00000 0.00000 -0.00008 -0.00008 2.10013 A32 1.26468 -0.00002 0.00000 -0.00071 -0.00071 1.26397 A33 1.90270 0.00001 0.00000 0.00003 0.00002 1.90272 A34 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A35 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A36 1.86761 -0.00001 0.00000 -0.00014 -0.00014 1.86748 A37 2.10367 0.00000 0.00000 -0.00038 -0.00038 2.10329 A38 2.20168 0.00001 0.00000 0.00002 0.00002 2.20171 A39 1.87708 -0.00003 0.00000 0.00050 0.00050 1.87757 A40 1.74748 -0.00002 0.00000 -0.00177 -0.00176 1.74572 A41 1.54702 0.00002 0.00000 -0.00030 -0.00030 1.54671 A42 1.86733 0.00000 0.00000 0.00015 0.00015 1.86748 A43 2.20211 0.00001 0.00000 -0.00040 -0.00041 2.20170 A44 2.10226 0.00001 0.00000 0.00103 0.00103 2.10329 A45 1.90274 0.00001 0.00000 -0.00002 -0.00002 1.90272 A46 2.35198 -0.00001 0.00000 0.00005 0.00005 2.35203 A47 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02839 A48 1.88433 -0.00001 0.00000 0.00000 0.00000 1.88433 A49 0.88391 0.00000 0.00000 0.00029 0.00029 0.88420 A50 1.42131 -0.00003 0.00000 0.00140 0.00140 1.42271 A51 1.41722 -0.00003 0.00000 -0.00065 -0.00065 1.41657 D1 -0.56536 0.00000 0.00000 0.00315 0.00315 -0.56221 D2 -2.72568 0.00002 0.00000 0.00353 0.00353 -2.72215 D3 1.54155 0.00000 0.00000 0.00329 0.00329 1.54484 D4 2.96227 -0.00001 0.00000 0.00253 0.00253 2.96479 D5 0.80194 0.00001 0.00000 0.00291 0.00291 0.80485 D6 -1.21401 -0.00001 0.00000 0.00266 0.00266 -1.21135 D7 0.58854 -0.00001 0.00000 -0.00076 -0.00076 0.58778 D8 -2.72253 -0.00001 0.00000 -0.00085 -0.00085 -2.72339 D9 -2.95344 0.00000 0.00000 -0.00013 -0.00013 -2.95357 D10 0.01867 0.00000 0.00000 -0.00022 -0.00022 0.01845 D11 0.00329 0.00001 0.00000 -0.00328 -0.00328 0.00001 D12 -2.15744 0.00001 0.00000 -0.00380 -0.00380 -2.16124 D13 2.09453 0.00003 0.00000 -0.00349 -0.00349 2.09104 D14 -1.15159 0.00002 0.00000 -0.00319 -0.00319 -1.15478 D15 2.16491 0.00000 0.00000 -0.00366 -0.00366 2.16125 D16 0.00418 -0.00001 0.00000 -0.00418 -0.00418 0.00001 D17 -2.02703 0.00001 0.00000 -0.00387 -0.00387 -2.03090 D18 1.01004 0.00000 0.00000 -0.00357 -0.00357 1.00647 D19 -2.08738 -0.00001 0.00000 -0.00364 -0.00364 -2.09103 D20 2.03507 -0.00001 0.00000 -0.00416 -0.00416 2.03091 D21 0.00386 0.00001 0.00000 -0.00385 -0.00385 0.00001 D22 3.04093 0.00000 0.00000 -0.00355 -0.00355 3.03738 D23 0.56072 -0.00002 0.00000 0.00148 0.00148 0.56220 D24 -2.96737 0.00001 0.00000 0.00257 0.00257 -2.96480 D25 -1.19684 0.00005 0.00000 0.00238 0.00237 -1.19446 D26 2.72014 -0.00003 0.00000 0.00200 0.00200 2.72214 D27 -0.80795 0.00001 0.00000 0.00309 0.00309 -0.80486 D28 0.96258 0.00004 0.00000 0.00290 0.00290 0.96548 D29 -1.54656 -0.00003 0.00000 0.00171 0.00171 -1.54485 D30 1.20854 0.00000 0.00000 0.00280 0.00280 1.21134 D31 2.97907 0.00004 0.00000 0.00261 0.00261 2.98168 D32 2.18411 -0.00005 0.00000 -0.00134 -0.00134 2.18277 D33 -1.34397 -0.00002 0.00000 -0.00025 -0.00025 -1.34423 D34 0.42656 0.00002 0.00000 -0.00045 -0.00045 0.42611 D35 2.44598 0.00002 0.00000 0.00102 0.00102 2.44700 D36 0.95181 0.00004 0.00000 0.00303 0.00303 0.95484 D37 0.52429 0.00000 0.00000 -0.00038 -0.00038 0.52391 D38 -0.96988 0.00001 0.00000 0.00163 0.00163 -0.96825 D39 -1.99590 0.00001 0.00000 0.00298 0.00298 -1.99292 D40 2.79311 0.00003 0.00000 0.00499 0.00499 2.79810 D41 -0.88012 0.00000 0.00000 0.00073 0.00073 -0.87939 D42 -2.37429 0.00002 0.00000 0.00274 0.00274 -2.37155 D43 -0.58876 0.00002 0.00000 0.00099 0.00099 -0.58777 D44 2.72246 0.00002 0.00000 0.00093 0.00093 2.72339 D45 2.95377 -0.00002 0.00000 -0.00020 -0.00020 2.95358 D46 -0.01819 -0.00001 0.00000 -0.00025 -0.00025 -0.01845 D47 1.14939 -0.00001 0.00000 0.00048 0.00048 1.14986 D48 -1.82258 -0.00001 0.00000 0.00042 0.00042 -1.82216 D49 1.35987 0.00000 0.00000 -0.00088 -0.00088 1.35899 D50 -2.16839 0.00004 0.00000 0.00017 0.00017 -2.16822 D51 -0.37636 -0.00001 0.00000 -0.00080 -0.00080 -0.37716 D52 1.10473 0.00000 0.00000 0.00200 0.00200 1.10673 D53 3.05214 -0.00001 0.00000 0.00160 0.00160 3.05374 D54 -1.12423 -0.00001 0.00000 0.00244 0.00245 -1.12179 D55 -1.00622 0.00000 0.00000 0.00220 0.00220 -1.00403 D56 0.94119 -0.00002 0.00000 0.00179 0.00179 0.94298 D57 3.04800 -0.00001 0.00000 0.00264 0.00264 3.05064 D58 -3.12961 0.00001 0.00000 0.00233 0.00233 -3.12728 D59 -1.18219 0.00000 0.00000 0.00192 0.00192 -1.18028 D60 0.92461 0.00001 0.00000 0.00277 0.00277 0.92738 D61 0.00128 0.00000 0.00000 -0.00127 -0.00127 0.00000 D62 -2.97155 0.00000 0.00000 -0.00118 -0.00118 -2.97273 D63 2.97395 -0.00001 0.00000 -0.00122 -0.00122 2.97273 D64 0.00113 -0.00001 0.00000 -0.00113 -0.00113 0.00000 D65 -0.68660 0.00000 0.00000 0.00005 0.00005 -0.68654 D66 0.81619 -0.00001 0.00000 0.00237 0.00237 0.81856 D67 -0.00640 -0.00001 0.00000 0.00074 0.00074 -0.00566 D68 -2.68902 0.00000 0.00000 0.00167 0.00167 -2.68735 D69 3.12476 0.00001 0.00000 0.00102 0.00102 3.12577 D70 0.44214 0.00001 0.00000 0.00194 0.00194 0.44408 D71 0.01041 -0.00001 0.00000 -0.00121 -0.00121 0.00921 D72 -3.12292 -0.00002 0.00000 -0.00142 -0.00142 -3.12435 D73 1.86438 -0.00002 0.00000 -0.00172 -0.00172 1.86266 D74 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 D75 -2.64633 -0.00002 0.00000 -0.00192 -0.00192 -2.64825 D76 -1.76942 -0.00003 0.00000 -0.00285 -0.00285 -1.77228 D77 2.64939 0.00001 0.00000 -0.00113 -0.00113 2.64825 D78 0.00305 -0.00003 0.00000 -0.00305 -0.00305 0.00001 D79 -1.94859 0.00002 0.00000 -0.00062 -0.00062 -1.94921 D80 1.20450 0.00000 0.00000 -0.00197 -0.00197 1.20253 D81 0.00640 -0.00002 0.00000 -0.00074 -0.00074 0.00566 D82 -3.12369 -0.00005 0.00000 -0.00209 -0.00209 -3.12578 D83 2.68677 0.00001 0.00000 0.00058 0.00058 2.68735 D84 -0.44332 -0.00001 0.00000 -0.00077 -0.00077 -0.44409 D85 0.53275 0.00001 0.00000 -0.00049 -0.00050 0.53225 D86 -0.36214 0.00000 0.00000 -0.00073 -0.00072 -0.36286 D87 -1.40227 0.00003 0.00000 -0.00078 -0.00078 -1.40306 D88 -2.29716 0.00002 0.00000 -0.00101 -0.00101 -2.29817 D89 2.29467 -0.00001 0.00000 -0.00264 -0.00264 2.29203 D90 1.39979 -0.00002 0.00000 -0.00287 -0.00287 1.39692 D91 -0.01041 0.00002 0.00000 0.00121 0.00121 -0.00921 D92 3.12207 0.00004 0.00000 0.00227 0.00227 3.12435 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007881 0.001800 NO RMS Displacement 0.002023 0.001200 NO Predicted change in Energy=-7.241761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RAM1|ZDO|C10H10O3|AS12713|17-Nov-2 015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq|| Title Card Required||0,1|C,-0.513645758,-1.0155265312,2.1016037275|C,0 .7690078526,-0.5139916097,2.6715494288|C,0.7900581935,0.9931346572,2.8 896128584|C,-0.4778923859,1.6698708067,2.494328282|C,-1.6928934719,1.0 011823954,2.6261338552|C,-1.7114456321,-0.3810558604,2.4231885398|H,1. 6567607156,1.4472932236,2.3396845568|H,1.6275008866,-0.8181971744,2.01 56570958|H,0.9243244168,-1.031234553,3.6598241414|H,-0.519704517,-2.06 43779309,1.7623595831|H,-0.4554803033,2.7717956494,2.4711894952|H,-2.6 352610045,1.5611182085,2.7251620359|H,-2.6685760171,-0.9207357081,2.35 96831883|H,0.959583649,1.2047682862,3.9825283056|C,-1.5395568426,-0.40 88314461,-0.4652544092|C,-0.2359162957,-0.0764122301,0.1732150244|C,-0 .2203394967,1.3172275193,0.3766550633|C,-1.5146095922,1.8463832519,-0. 1361571041|O,-2.2862064093,0.7749267546,-0.6278622713|H,0.6372870212,- 0.7150197161,0.0177566688|H,0.6666676188,1.9551281811,0.4048418174|O,- 2.0149979842,2.9561836801,-0.2240507844|O,-2.0640031334,-1.436264004,- 0.8641871687||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515041|RMSD=1. 287e-009|RMSF=3.284e-005|ZeroPoint=0.1849972|Thermal=0.1951867|Dipole= 1.8758237,-0.2424425,1.5194233|DipoleDeriv=0.0894343,-0.2871405,0.4561 977,-0.043947,-0.0172858,-0.0551566,0.071259,0.0026545,-0.2718243,-0.0 433275,0.0189652,-0.011349,0.0474922,-0.0768808,-0.0068697,-0.03374,0. 026134,-0.0054427,-0.0451841,-0.0157958,-0.0165161,-0.0365761,-0.06425 49,-0.0111072,-0.047214,-0.0428996,-0.0161014,0.0959644,0.1411904,0.52 09905,0.0181382,-0.0564778,0.1077226,0.0820756,0.0600581,-0.2406656,-0 .1846546,-0.0264089,-0.3584124,-0.0429084,-0.078998,-0.4798751,-0.0758 179,-0.1614409,-0.3023326,-0.1812866,0.1260324,-0.3223275,0.0624365,-0 .278701,0.4966946,-0.055401,0.1707435,-0.1065801,0.0521764,0.0142952,- 0.0068331,0.0179183,0.0293924,0.0024634,0.0081798,0.0043499,0.0264353, 0.0514699,-0.0124597,-0.0106157,-0.0200259,0.0319673,-0.0006179,0.0026 198,-0.0030518,0.0249937,0.0206156,0.0162006,-0.0047446,-0.0288567,0.0 614756,-0.0371428,0.0084344,-0.0179201,0.0692346,0.0288907,-0.0010346, -0.0182401,-0.0225152,0.1971925,-0.0247002,-0.0201059,0.0460389,0.0683 55,0.0296698,0.0103768,-0.0153707,0.0318405,0.1912702,0.0620302,-0.012 9842,-0.0086955,0.0732303,0.1732037,-0.0668486,-0.0545208,-0.0748896,0 .0916575,0.0273333,-0.0147654,0.0163177,0.1775525,0.1771816,0.0778106, -0.034256,0.0740701,0.1066819,-0.0467546,0.0064918,-0.036759,0.1586039 ,0.0211437,-0.0133774,-0.0078249,0.0259598,0.0467507,0.0306101,0.01700 92,0.0110784,0.0836904,0.8035233,-0.0421823,0.8500639,0.0702398,1.8302 67,0.5400782,0.2540713,0.2354833,0.7125625,-0.2837467,0.1530026,-0.368 2281,-0.006882,-0.0925579,-0.6769469,-0.0112138,-0.2042635,-0.0776876, -0.2857267,-0.0424398,-0.3799656,0.0107709,-0.3314152,0.6089351,-0.004 701,0.1277495,0.1678762,0.7997914,-0.1760785,0.81957,-0.1151402,1.9582 123,-0.1884766,0.2255337,0.1299246,0.5868091,-0.5746219,0.03015,-0.277 952,0.0126163,-1.4970191,-0.1655622,-0.1584037,-0.1679682,-0.3579762,0 .160151,-0.0707537,-0.0869931,-0.0902523,0.1325468,0.0573249,-0.02493, 0.0150283,0.0577767,0.1637608,0.092236,-0.0642283,0.0931588,0.1423987, -0.02993,0.0015339,0.0111023,0.0437378,-0.5284042,0.3713723,-0.2513555 ,0.1905673,-1.2443489,0.236157,-0.0805739,0.058093,-0.360578,-0.540050 4,-0.2971132,-0.3570964,-0.1732142,-1.0819471,-0.4462335,-0.1373888,-0 .271783,-0.5115721|Polar=86.4421701,-0.5849633,121.063523,6.8391932,3. 752364,95.3629313|HyperPolar=-33.1539748,5.8595662,51.6038491,-24.6522 678,-28.5659252,38.3690539,37.0909686,-199.5458269,145.3145074,-860.87 09934|PG=C01 [X(C10H10O3)]|NImag=1||0.73136679,-0.11844052,0.63944205, 0.06242441,0.19842899,0.16684608,-0.23331840,-0.06988385,-0.07246463,0 .59369721,-0.06216961,-0.09465701,-0.03501417,0.00925689,0.55958907,-0 .08387640,-0.03335021,-0.08004804,0.01295802,0.01814534,0.51443874,-0. 00383281,-0.03277312,-0.00781125,-0.06965311,-0.00339697,0.00119234,0. 59262326,-0.02180965,-0.02772106,-0.01348685,-0.00178962,-0.23746697,- 0.02407976,-0.01328503,0.56644550,-0.01264434,-0.01743133,0.00599115,0 .00144157,-0.02483480,-0.07198734,0.00930889,-0.00297653,0.50849517,-0 .03890615,-0.00164953,0.04410693,-0.00231259,0.02368954,-0.00565285,-0 .22924185,0.08671643,-0.06096430,0.73723459,-0.01031218,-0.00984868,0. 00877438,0.03286671,-0.03493804,0.00565231,0.09075298,-0.11668394,0.02 478693,0.09473404,0.70450717,0.04293259,0.00529741,-0.06083247,0.00192 885,0.00158350,0.01170852,-0.04770170,0.02613971,-0.06190471,0.0895908 4,-0.03831711,0.09548661,0.02709670,0.04693306,-0.03112917,-0.00308219 ,-0.00210819,0.00512234,-0.05944163,-0.00521048,0.00435013,-0.35647590 ,-0.17348458,-0.02617836,0.75906841,0.10193086,-0.05441323,-0.09279453 ,-0.00249028,-0.00541994,0.00857427,0.00264629,0.01267291,0.01123841,- 0.10170719,-0.15360363,-0.06497339,-0.00545091,0.75249249,0.01220116,- 0.01636743,0.00001441,0.00058629,0.00153057,-0.00149923,-0.00831828,-0 .00261047,0.00534780,0.03734633,0.02324207,-0.05766946,-0.06471464,0.0 6763616,0.17417221,-0.34923989,0.17862089,0.02653824,-0.05940615,0.005 68895,0.00555942,-0.00297165,0.00056468,0.00527563,0.02316267,-0.03873 008,-0.04150860,-0.10553279,-0.06999651,-0.00812485,0.76008460,0.09184 403,-0.16418632,0.03420447,0.00177881,0.01431751,-0.00864848,0.0021989 6,-0.00238122,-0.00897601,-0.10346836,-0.07630689,0.07043427,0.0619990 3,-0.37736984,-0.05626443,0.02360232,0.74068606,0.06436657,-0.05524902 ,-0.05434670,-0.00843895,0.00555392,0.00357347,0.00121804,-0.00180075, -0.00462020,-0.01769815,-0.00696458,0.02577159,0.01150147,-0.03490925, -0.07409509,-0.05928769,0.10419768,0.18504624,0.00031215,0.00021643,-0 .00043771,-0.00170440,-0.01022297,0.00301333,-0.17907913,-0.07390590,0 .09168139,-0.03752157,-0.00317351,0.00863484,-0.00264288,0.00126089,-0 .00029469,-0.00016314,0.00063627,0.00031466,0.22087762,0.00011947,-0.0 0206969,0.00008739,-0.02263743,-0.02657499,0.01236670,-0.07315605,-0.0 7771636,0.04731831,0.00734505,0.00654735,-0.00409649,0.00194405,0.0000 8509,0.00091012,0.00031749,-0.00047586,-0.00021813,0.08609806,0.098777 02,0.00010476,-0.00045481,-0.00039796,-0.00023665,0.00158880,0.0049265 7,0.09352592,0.04779867,-0.09738247,-0.00352908,-0.00138328,0.00534512 ,-0.00114926,0.00047556,0.00003258,-0.00008974,0.00023195,0.00009457,- 0.10807511,-0.05685519,0.11438846,-0.03763621,0.00179885,0.00931973,-0 .17654460,0.04840017,0.10785470,-0.00085503,0.00840474,0.00521679,0.00 030110,-0.00014746,-0.00049365,-0.00018769,-0.00070340,0.00012067,-0.0 0271601,-0.00104512,-0.00066345,0.00061887,-0.00039004,-0.00018893,0.2 1786923,-0.00486577,0.00507538,0.00371881,0.04717373,-0.05605974,-0.03 742311,0.02123373,-0.02109064,-0.01994658,-0.00021478,-0.00205099,-0.0 0056121,-0.00028467,-0.00039474,0.00006065,-0.00145272,0.00052478,-0.0 0076394,0.00037800,-0.00146549,-0.00034497,-0.05618036,0.07220758,-0.0 0542544,0.00142714,0.00692922,0.10942918,-0.03796060,-0.12166044,0.005 93263,-0.00917821,-0.00139244,0.00005880,-0.00003025,-0.00043236,-0.00 018475,-0.00037901,0.00004409,-0.00166238,-0.00030974,-0.00033587,-0.0 0007821,-0.00024391,0.00057499,-0.12681648,0.04707500,0.14401812,-0.01 490668,0.00559624,-0.02662706,-0.04175002,0.01496888,-0.02737256,0.004 43711,0.00263640,-0.00125276,-0.00104379,-0.00041288,0.00080636,0.0009 5476,0.00140347,-0.00022653,0.00035782,-0.00214882,-0.00123464,-0.0001 0232,0.00012722,-0.00002610,0.00097613,-0.00577221,0.02076868,0.050836 60,-0.00019508,0.00602021,-0.00172016,0.01368394,-0.08404273,0.0920878 2,0.00373329,-0.03114087,0.02370874,-0.00116628,-0.00197019,-0.0005270 8,0.00039202,0.00065815,-0.00028216,-0.00011892,-0.00078847,-0.0006073 1,-0.00004448,-0.00195145,-0.00048747,-0.00037840,0.00513126,-0.000788 57,-0.01600317,0.10952903,-0.01900726,0.00326488,-0.01848106,-0.025537 40,0.09538507,-0.21988425,-0.00045998,0.00723436,0.00148241,-0.0005253 5,-0.00070694,0.00020852,0.00057400,0.00102500,-0.00004165,0.00113492, -0.00142964,-0.00058324,-0.00019038,-0.00039984,-0.00000564,0.00709825 ,0.00773008,-0.02617961,0.03740601,-0.11100354,0.26365150,-0.03712855, -0.00289342,-0.00131588,-0.00555548,-0.02451240,-0.01030197,-0.0026227 0,-0.00058492,-0.00122270,-0.00000956,0.00012545,-0.00050400,-0.003309 92,0.00081562,0.00049395,-0.00478581,0.02896360,0.00910609,0.00005363, -0.00034613,-0.00009207,-0.00037867,-0.00056326,-0.00000459,-0.0001912 5,-0.00019514,-0.00015505,0.05382072,0.00104132,-0.28467542,-0.0840269 0,-0.00885038,-0.01395675,-0.00888684,-0.00047207,-0.00011841,-0.00022 469,0.00051762,0.00018156,-0.00171221,-0.00004334,-0.00110188,-0.00224 698,0.00920722,-0.01815017,-0.00828157,-0.00002026,-0.00015449,-0.0000 3444,-0.00031026,-0.00009208,0.00006231,-0.00020627,-0.00013595,-0.000 22671,-0.00012282,0.32481702,-0.00059803,-0.07961418,-0.05731848,-0.00 713425,-0.01500307,-0.00144993,-0.00211102,0.00100169,-0.00001499,-0.0 0037098,0.00077996,0.00107550,0.00289359,0.00001272,0.00488072,0.00442 609,-0.01343901,0.00017228,0.00002631,-0.00005244,-0.00005006,-0.00007 325,0.00002675,0.00006411,-0.00019545,-0.00008812,-0.00016115,0.001575 28,0.09754338,0.06182373,-0.00002518,0.00001889,-0.00047482,-0.0025894 7,0.00097624,-0.00097887,-0.00464578,0.02610909,-0.00269084,-0.0372625 4,-0.00392614,-0.00019350,-0.00583772,-0.03076163,0.00048560,-0.003336 95,-0.00087829,0.00028888,-0.00035334,0.00054496,0.00015588,0.00006414 ,0.00035625,0.00001014,0.00008043,0.00030998,0.00010408,-0.00002299,-0 .00001302,0.00004970,0.05403053,-0.00038250,0.00000876,0.00139958,0.00 113323,0.00005044,0.00027715,0.01016829,-0.02045734,0.00348902,-0.0078 8437,-0.31077041,0.00786223,-0.01052256,-0.02156467,0.00147988,-0.0007 3491,-0.00117523,0.00041207,0.00032536,-0.00007931,-0.00010369,0.00000 524,-0.00018065,-0.00000137,-0.00009353,-0.00012203,-0.00002286,-0.000 00204,-0.00001009,-0.00025035,0.00745883,0.35657762,-0.00052301,-0.001 09091,0.00126391,-0.00190551,-0.00092630,-0.00022003,-0.00400881,0.009 56125,0.00411604,-0.00074341,0.00344625,-0.03104333,0.00181178,0.00670 574,0.00462586,0.00277752,-0.00190712,0.00498938,0.00001954,-0.0000643 9,0.00002379,0.00003061,0.00001595,-0.00003488,-0.00005041,0.00054033, 0.00013363,0.00006079,0.00039160,-0.00048377,0.00119380,-0.00899829,0. 02984210,-0.00016882,-0.00064831,0.00032620,0.00005815,-0.00012822,-0. 00010425,-0.00157738,-0.00136121,0.00139527,-0.03746043,0.00709661,0.0 0306611,-0.23907673,0.12034537,0.02218759,-0.00052952,0.00829973,0.001 83054,-0.00046648,0.00021278,-0.00022595,0.00000587,0.00001137,0.00000 174,-0.00001908,-0.00000166,-0.00000921,0.00013825,0.00003378,-0.00011 311,-0.00023515,-0.00038800,-0.00011719,0.27861952,-0.00062695,-0.0033 5801,-0.00112059,-0.00006786,-0.00004533,0.00009247,-0.00144755,-0.001 16492,-0.00007397,-0.01099864,0.00806795,0.00006376,0.11963462,-0.1091 6787,-0.01066817,0.02705033,-0.02761419,-0.00530028,-0.00028241,0.0001 7919,-0.00014344,-0.00000123,-0.00001466,-0.00000791,-0.00002054,-0.00 002130,-0.00000233,0.00062457,-0.00012292,-0.00033204,-0.00051831,0.00 023245,0.00005480,-0.13318571,0.13332401,-0.00186571,-0.00111179,0.007 81727,-0.00004108,-0.00011825,-0.00080845,-0.00073035,0.00156264,0.004 11283,0.00076205,-0.00276379,0.01032047,0.02446607,-0.00521396,-0.0440 0686,0.00482442,-0.00966639,0.00386495,-0.00031423,0.00009914,-0.00005 451,0.00006042,0.00008736,0.00004447,-0.00008749,0.00002469,0.00000480 ,0.00000365,0.00015466,-0.00036173,0.00018694,-0.00008193,-0.00166511, -0.02802814,0.01720707,0.02661048,-0.03734786,-0.00648873,0.00100819,- 0.00150867,0.00092725,0.00170690,0.00006292,0.00014887,-0.00006277,-0. 00012987,0.00044443,0.00046229,-0.00150370,-0.00920501,-0.00073559,-0. 24547517,-0.11806001,-0.01301111,0.00000515,-0.00001158,-0.00000164,-0 .00046128,-0.00012379,-0.00027138,0.00012291,0.00004701,0.00003704,-0. 00021127,0.00041456,0.00000829,0.00012117,-0.00000836,-0.00010953,0.00 053183,0.00010924,-0.00013927,0.28574659,0.01150226,0.00740985,-0.0009 7045,0.00162485,-0.00038562,-0.00130446,0.00007361,-0.00012140,0.00011 861,0.00105544,-0.00308753,-0.00216696,-0.02804050,-0.02818351,-0.0044 9658,-0.11802305,-0.10180917,-0.00791106,-0.00001603,0.00001293,-0.000 00177,0.00037680,0.00014166,0.00021062,-0.00006065,0.00000964,-0.00008 040,0.00045108,0.00004541,0.00046409,-0.00060521,-0.00017565,0.0003911 7,-0.00009066,-0.00050318,0.00016359,0.13165596,0.12691511,0.00405151, 0.00184141,0.01088553,-0.00034501,-0.00288659,0.00326263,-0.00001671,0 .00032542,-0.00074503,-0.00164078,-0.00211293,0.00753665,-0.00313127,- 0.00008797,0.00539339,-0.01075009,-0.01346524,-0.04496335,0.00005569,- 0.00009873,0.00001778,-0.00021572,-0.00003074,-0.00002001,0.00070977,0 .00031755,0.00024558,0.00034004,0.00059341,-0.00150151,-0.00018095,-0. 00009902,-0.00029108,-0.00017146,0.00011430,-0.00141617,0.01111630,0.0 1434991,0.02588476,-0.00100679,0.00013207,0.00089116,0.00423037,-0.002 94333,-0.00285625,-0.04255854,-0.00696766,-0.03327744,-0.01502969,0.00 270561,-0.02690732,0.00042612,0.00238626,-0.00055059,0.00090945,-0.001 29272,-0.00061134,0.00114894,-0.00024059,0.02160209,-0.00010759,-0.000 16829,-0.00006449,0.00068671,0.00025816,0.00002548,0.00007415,0.000103 62,-0.00003822,-0.00017561,0.00025332,-0.00012860,0.00011938,-0.000147 36,0.00068968,-0.00001790,0.00004494,-0.00007866,0.05173023,0.00124303 ,-0.00219200,-0.00019724,-0.00435016,-0.01994072,-0.02999640,-0.006245 34,-0.04365211,-0.03928045,0.00616592,0.00425124,0.00919299,-0.0002491 3,-0.00139543,0.00039992,-0.00054204,0.00085537,0.00055100,-0.00147813 ,0.00455407,0.00928337,0.00004303,-0.00201506,-0.00010805,-0.00033475, -0.00159440,-0.00082698,-0.00033314,0.00004649,-0.00056794,0.00023315, -0.00023643,0.00007697,-0.00005716,0.00010062,-0.00038077,0.00000430,- 0.00001434,-0.00002786,0.00543255,0.06131000,-0.00016008,0.00001527,0. 00036376,-0.00197541,-0.01354323,-0.00950874,-0.03125517,-0.04261439,- 0.25966211,-0.01806207,0.00397457,-0.01658725,0.00114543,0.00116032,-0 .00004692,0.00040984,-0.00077188,-0.00018639,0.00673417,0.00114707,-0. 02576384,-0.00017198,-0.00019186,0.00007744,-0.00004516,0.00010573,0.0 0085088,0.00001073,-0.00000621,-0.00002747,-0.00008839,0.00021097,-0.0 0007041,0.00002270,0.00003493,0.00015727,-0.00000835,-0.00000310,-0.00 000284,0.04382089,0.05017983,0.31116123,-0.00101567,0.00485503,-0.0064 9162,-0.00035754,-0.00102785,0.00108092,0.00000277,-0.00012252,-0.0018 5562,-0.00905150,-0.00191455,0.01333125,0.00431325,0.00808367,0.001517 25,0.00490208,-0.00505220,-0.00327088,0.00003790,-0.00003355,0.0000601 3,-0.00016829,0.00004397,-0.00003023,0.00047271,0.00055365,-0.00000901 ,0.00025664,0.00082592,0.00112172,0.00014244,-0.00049523,-0.00078576,0 .00112522,-0.00041764,-0.00002845,0.00058428,0.00028565,0.00036740,-0. 00039519,0.00010878,-0.00012090,0.64987743,-0.00412924,0.00167255,0.00 405674,0.00011948,-0.00088900,0.00005357,-0.00024293,0.00000281,-0.000 17967,-0.00254383,-0.00200819,0.00179498,0.00316500,0.00380306,0.00040 270,0.00315351,-0.00585098,-0.00021269,0.00000397,-0.00007456,0.000037 43,-0.00003933,0.00009063,0.00007807,0.00004735,0.00017963,0.00000257, 0.00081284,0.00061594,0.00184894,-0.00014753,-0.00015877,-0.00031499,- 0.00010487,0.00005798,-0.00097072,0.00048786,0.00095868,0.00034957,0.0 0008643,-0.00019775,-0.00007471,0.32647560,1.11204320,0.00002014,0.004 10164,-0.01862219,-0.00034433,-0.00024765,0.00021221,0.00003359,-0.000 06649,0.00035484,0.00187064,0.00010268,-0.00427148,-0.00335030,-0.0053 9850,-0.00022042,-0.00257220,0.00517131,0.00096869,-0.00008904,-0.0000 0657,-0.00004770,-0.00015211,0.00014077,-0.00026967,0.00020133,0.00017 803,-0.00013436,0.00000958,0.00047610,0.00070955,0.00002190,-0.0001859 7,0.00000512,0.00043303,-0.00021730,0.00000542,0.00039923,0.00035373,0 .00011721,0.00006891,-0.00004076,-0.00002193,0.26441177,0.29545060,0.3 3642136,-0.00062324,-0.00196463,-0.00668539,-0.00047194,0.00199258,-0. 00542184,-0.00001428,0.00011976,0.00114018,0.00897793,0.00302046,-0.01 420113,-0.00775946,-0.01092114,0.00312252,-0.01267900,0.01261942,0.010 48669,-0.00006735,-0.00007318,-0.00003637,-0.00069450,0.00031202,-0.00 136588,-0.00073000,-0.00059640,-0.00040261,0.00016858,-0.00120302,-0.0 0015010,-0.00009032,0.00013003,0.00110431,-0.00020789,0.00003151,0.000 25355,-0.00010692,-0.00011079,0.00036385,0.00039161,-0.00019412,0.0000 9205,-0.22132374,-0.04256559,-0.07206546,0.63757095,0.06026824,0.00068 126,-0.09607261,0.00297172,-0.00166291,0.01395643,0.00066578,-0.000723 68,0.01003031,0.05653694,0.00913877,-0.09055810,-0.05018411,-0.0825420 3,-0.00372536,-0.05614913,0.08289978,0.02707446,-0.00070166,0.00014348 ,-0.00045458,-0.00046243,0.00009520,-0.00010813,0.00150171,0.00059028, 0.00056160,-0.00162845,-0.00766784,0.00973655,-0.00052863,0.00138575,0 .00294622,-0.00013786,0.00007269,0.00374590,0.00007121,-0.00124921,0.0 0409329,0.00148215,-0.00056205,0.00052754,-0.02253248,-0.05927980,-0.0 2892048,-0.15349690,0.67373990,-0.04488075,-0.01273516,0.06456672,-0.0 0739910,0.00522117,-0.02316697,-0.00081992,0.00003006,-0.00611722,-0.0 2693749,-0.01332110,0.03566846,0.03081478,0.04858747,-0.00253985,0.046 44346,-0.05710637,-0.02774592,0.00031791,-0.00000985,0.00011215,0.0001 9839,0.00026026,-0.00005512,-0.00226192,-0.00122606,-0.00085224,0.0009 4448,0.00465485,-0.00539871,0.00037416,-0.00079511,-0.00199860,-0.0006 2150,0.00026290,-0.00210174,0.00002711,0.00062503,-0.00291256,-0.00051 634,0.00026631,-0.00024563,-0.05809287,-0.02288606,-0.09828404,0.09812 874,0.17981877,0.17581100,0.00768706,0.00055178,-0.01246436,-0.0000383 9,-0.00040152,0.00085183,-0.00058160,-0.00028170,-0.00605122,-0.001897 81,0.00320535,-0.00383384,-0.01177563,-0.01288121,0.00645589,-0.006422 04,0.00793130,0.00572949,-0.00071533,0.00011329,-0.00141418,-0.0000493 8,0.00008288,-0.00000425,0.00036281,0.00014124,0.00012810,-0.00008733, -0.00039227,0.00096979,0.00023559,0.00107980,-0.00007734,-0.00010604,0 .00000327,0.00028450,-0.00020333,-0.00007164,0.00015741,-0.00074116,0. 00072121,-0.00021933,-0.02182747,-0.04434278,-0.02118486,-0.07497779,- 0.02793076,0.00798562,0.64333922,-0.04685098,-0.01600604,0.07509097,-0 .00038393,0.00162492,-0.00775299,-0.00069202,0.00186586,-0.00630550,-0 .04507573,-0.02292647,0.07002595,0.04248687,0.06481774,0.00052722,0.03 766944,-0.06484964,-0.01484656,0.00041217,0.00011837,0.00019654,0.0005 7996,-0.00000362,0.00042481,-0.00128767,-0.00028614,-0.00055108,0.0004 4203,0.00170023,-0.00186060,0.00114467,-0.00357610,-0.00919811,-0.0000 9061,-0.00008538,-0.00324008,0.00033086,0.00099422,-0.00284008,-0.0007 6844,0.00029248,-0.00020852,-0.05543828,-0.05033187,-0.02081801,0.0178 7940,-0.36904416,-0.11166518,0.12095040,0.72654426,-0.04199247,-0.0014 4617,0.06219603,-0.00093618,0.00230380,-0.00843429,-0.00804111,0.00247 472,-0.02661087,-0.06018334,-0.01227902,0.08971259,0.06285333,0.083536 54,-0.01070309,0.04211041,-0.06805407,-0.02164063,0.00030062,-0.000214 63,-0.00009990,0.00050101,-0.00003228,0.00024198,-0.00092670,-0.000263 89,-0.00048968,0.00055529,0.00189367,-0.00231269,0.00121752,-0.0041291 4,-0.00955810,-0.00000449,0.00021956,-0.00405462,-0.00054533,0.0006871 6,-0.00304328,-0.00255497,0.00163337,-0.00053643,-0.03464119,-0.029903 60,-0.00161528,0.01647103,0.03377755,-0.10809241,0.13504779,-0.0179387 7,0.11674068,-0.00897340,-0.00178271,0.01323328,0.00002218,0.00064707, -0.00173414,-0.00032662,0.00066475,0.00132836,-0.00100147,-0.00269488, -0.00764786,0.00494834,0.00549865,-0.00173688,0.00400779,-0.00816892,- 0.00086539,-0.00016619,-0.00002686,-0.00003910,0.00003807,0.00001339,0 .00006595,-0.00039917,-0.00006314,-0.00014530,0.00016276,0.00068875,-0 .00060031,0.00021070,-0.00108378,0.00080537,0.00056198,-0.00036630,0.0 0026578,0.00113570,0.00037102,0.00011221,0.00045460,-0.00053527,-0.000 16671,0.04905857,-0.03674943,0.01913568,-0.01950190,0.06206521,-0.0169 5081,-0.21924136,0.04138725,-0.04800779,0.63399108,0.00204766,-0.00167 781,-0.00130183,0.00022435,-0.00005721,0.00009711,-0.00003484,-0.00086 044,-0.00039591,0.00404279,0.00219699,0.00227245,-0.00250241,-0.003985 93,-0.00119803,-0.00209878,0.00233020,0.00031631,0.00008808,0.00011872 ,0.00003943,0.00001939,-0.00006507,-0.00004282,-0.00010075,-0.00021060 ,0.00002135,0.00012652,-0.00030125,0.00024214,-0.00075707,0.00129566,- 0.00167673,-0.00057178,0.00110394,-0.00007195,-0.00005335,-0.00027899, 0.00088804,-0.00010454,0.00021604,0.00010221,0.02535368,-0.15341866,-0 .01215485,0.04768211,-0.06264591,0.01261045,0.06448825,-0.07882939,0.0 3016526,-0.37575398,1.22731687,0.00252248,0.00060887,-0.00461160,0.000 10108,-0.00005733,0.00039519,-0.00036680,-0.00006295,0.00015623,0.0010 9298,0.00210697,-0.01905155,-0.00352976,-0.00651232,-0.00092096,-0.003 93310,0.00617241,0.00148622,-0.00013618,-0.00001996,-0.00030232,-0.000 08562,0.00000483,-0.00005851,0.00004135,-0.00001750,-0.00000402,0.0000 6641,0.00009700,0.00013206,-0.00022602,-0.00029656,0.00007405,0.000236 48,-0.00006953,-0.00001497,0.00044433,0.00012297,0.00033158,0.00017209 ,-0.00007812,-0.00015919,0.02791863,-0.03478065,0.00223711,-0.00746616 ,0.00337024,0.00833621,-0.05552204,0.03635538,-0.08072959,0.15821483,- 0.03757259,0.23702863,-0.00000095,-0.00006810,-0.00078205,-0.00006049, 0.00002115,-0.00017057,-0.00006029,0.00003002,-0.00018971,-0.00006802, 0.00029448,-0.00061716,-0.00019131,-0.00071642,0.00060787,-0.00017163, 0.00054617,0.00079175,0.00010113,0.00004812,0.00001774,0.00009826,-0.0 0005339,0.00000391,0.00003190,-0.00004889,-0.00003311,-0.00004906,-0.0 0018356,0.00009742,-0.00003790,0.00014451,0.00014720,-0.00037790,0.000 05463,-0.00032790,-0.00038844,0.00004575,-0.00034365,0.00002812,0.0000 6000,-0.00001810,-0.18073535,0.13089332,-0.04107862,-0.06124301,0.0327 8576,-0.02858334,-0.06246379,-0.02198171,-0.03695394,-0.18572998,-0.11 274189,-0.07767065,0.45675866,0.00304775,0.00149794,-0.00487408,-0.000 11068,-0.00020335,0.00081679,0.00010996,0.00002884,-0.00081513,-0.0027 3286,0.00028951,0.00449927,-0.00037495,0.00100350,0.00038071,0.0000561 9,0.00149039,0.00027948,0.00005043,-0.00000133,-0.00001035,-0.00006869 ,0.00001177,-0.00000989,0.00023085,0.00018144,0.00004995,-0.00025466,- 0.00014905,-0.00011161,0.00026378,-0.00019061,0.00007701,0.00039124,-0 .00043665,0.00038014,-0.00038930,-0.00025600,-0.00050940,-0.00022444,0 .00019436,0.00000419,0.11185462,-0.16064621,0.03510097,0.03535546,-0.0 1228696,0.01573929,-0.02408423,-0.00122838,-0.01738586,-0.09387379,-0. 12751368,-0.05330265,-0.02535380,0.55311073,-0.00058328,0.00020665,0.0 0167956,-0.00003055,-0.00001997,0.00003555,0.00000208,0.00001989,-0.00 020013,-0.00142731,-0.00060235,0.00294566,0.00124042,0.00199537,-0.000 75450,0.00125954,-0.00135329,-0.00127799,0.00006301,0.00002479,0.00007 259,0.00004419,-0.00004484,0.00006207,0.00002767,0.00002877,0.00001166 ,-0.00008659,-0.00002437,-0.00010519,-0.00001050,0.00000078,-0.0000700 9,0.00006355,0.00005783,0.00019864,-0.00005362,-0.00019656,0.00003096, -0.00003836,0.00002474,0.00000410,-0.04326991,0.04081973,-0.06463517,- 0.02980420,0.01546987,0.00628952,-0.03884339,-0.01710055,-0.00351526,- 0.07445430,-0.05895678,-0.09280118,0.18181716,0.06036444,0.13395942,-0 .00432756,-0.00141784,0.01052017,0.00032749,0.00014119,-0.00086384,-0. 00006037,-0.00001529,-0.00011842,-0.00075490,-0.00027827,0.00124218,0. 00110383,0.00192180,-0.00013958,0.00128691,-0.00231739,-0.00062435,0.0 0005411,-0.00002026,-0.00002464,-0.00035142,0.00012856,-0.00037299,-0. 00016208,-0.00010206,-0.00004649,-0.00015264,-0.00041263,0.00016594,-0 .00001204,0.00005378,0.00001092,-0.00012964,0.00003938,-0.00007151,-0. 00008191,0.00000637,-0.00012953,-0.00001340,0.00003996,-0.00000430,-0. 02755685,0.01156800,-0.00061067,-0.22089735,0.14075363,0.02631497,0.00 286556,0.00226494,0.00033741,-0.00234375,-0.00207448,-0.00177598,-0.00 209763,0.00209062,-0.00154805,0.25175018,-0.00383416,0.00064837,0.0051 0903,-0.00011910,0.00007947,-0.00039362,-0.00001136,0.00003036,-0.0005 4430,-0.00273867,-0.00111246,0.00410783,0.00218640,0.00392051,0.000341 77,0.00254694,-0.00384763,-0.00093066,0.00003291,-0.00000897,0.0000101 8,0.00006081,0.00018863,-0.00013046,-0.00001413,0.00003846,0.00000395, -0.00038636,-0.00019297,0.00069002,0.00004070,-0.00009346,-0.00028648, 0.00008407,-0.00006390,-0.00020913,0.00000610,0.00006736,-0.00017491,- 0.00009102,-0.00000161,-0.00001414,-0.00150898,0.00668442,0.00320078,0 .13482474,-0.12809946,-0.02864298,0.02334786,-0.02977456,-0.00900973,- 0.00037996,-0.00339348,-0.00205844,-0.00217168,0.00143014,-0.00156356, -0.15220755,0.15502311,0.01634993,0.00317171,-0.02463326,0.00029634,-0 .00058472,-0.00105655,0.00008194,-0.00020518,0.00135124,0.00725005,0.0 0142767,-0.01034883,-0.00618293,-0.01089893,-0.00070735,-0.00732105,0. 01092037,0.00260082,-0.00012825,0.00003546,-0.00004606,-0.00154598,0.0 0029480,-0.00161265,0.00020632,0.00007941,0.00012857,0.00035540,0.0003 3676,-0.00024686,-0.00009906,0.00017132,0.00033460,-0.00004672,0.00003 474,0.00048860,0.00004094,-0.00011625,0.00058223,0.00017613,-0.0000354 7,0.00006524,-0.01074533,0.00379529,0.00306881,0.03437828,-0.04667590, -0.02306016,0.00254575,0.00786414,0.01320961,-0.00106496,-0.00197474,0 .00299535,-0.00211060,0.00165104,-0.00091097,-0.03244713,0.03020783,0. 04078700,-0.00071184,-0.00006983,0.00119730,-0.00005802,0.00004766,-0. 00009797,0.00032385,0.00010302,-0.00086711,-0.00424375,-0.00152181,0.0 1043941,0.00130616,0.00229996,0.00005650,0.00102096,-0.00176626,-0.000 67334,-0.00035355,0.00000034,-0.00038562,0.00005354,0.00002523,-0.0000 1832,-0.00001242,-0.00003748,-0.00001538,-0.00001414,-0.00005737,-0.00 000007,-0.00013211,0.00035115,0.00026288,-0.00008171,0.00003346,-0.000 12194,-0.00013177,-0.00001578,-0.00007706,-0.00015842,0.00011637,-0.00 001486,-0.00228785,0.00245600,-0.00108240,0.00229568,-0.00296053,-0.00 033871,-0.22688118,-0.14053488,-0.01389054,-0.02778671,-0.01014612,-0. 00380594,-0.00208340,-0.00149304,-0.00203266,0.00041501,-0.00020714,0. 00025876,0.25838895,0.00056535,-0.00036222,-0.00116624,-0.00001202,-0. 00006992,0.00012540,0.00001482,-0.00028790,0.00064068,-0.00086905,0.00 090557,0.00226567,-0.00039777,-0.00063784,-0.00001856,-0.00033907,0.00 071006,0.00008273,0.00040617,0.00007205,0.00065476,0.00000412,-0.00000 239,0.00000537,0.00003691,-0.00000968,-0.00000757,-0.00001232,-0.00008 921,0.00016033,0.00026974,0.00007106,-0.00060001,-0.00001484,0.0000297 8,0.00001308,-0.00006594,-0.00006465,0.00004604,-0.00003937,0.00006719 ,-0.00002140,0.00062927,-0.00403943,0.00000421,-0.02373136,-0.02602225 ,-0.00271590,-0.13722118,-0.13421992,-0.00513073,0.00527268,0.00843139 ,-0.00158528,0.00275807,0.00123355,0.00224847,0.00011777,0.00009971,-0 .00015065,0.15312937,0.15570820,0.00776216,0.00137239,-0.01116094,0.00 008174,-0.00022343,0.00145111,0.00033594,0.00079677,-0.00065723,0.0167 7132,0.00407918,-0.02502262,-0.00807884,-0.01169974,-0.00064230,-0.006 26332,0.01150280,0.00260660,-0.00149992,0.00026172,-0.00149358,-0.0001 3267,-0.00001801,-0.00005596,0.00019574,0.00000783,0.00007358,-0.00011 354,-0.00029646,0.00033157,0.00044530,-0.00025182,-0.00053385,0.000039 17,-0.00005023,0.00061768,-0.00007204,-0.00020053,0.00049555,0.0002016 8,-0.00010357,0.00009669,-0.00088575,-0.00008647,0.00357285,-0.0046620 0,-0.01967307,0.01002286,-0.00404935,0.01274274,-0.01083520,-0.0098125 4,-0.00197611,0.00153556,-0.00141832,-0.00096823,-0.00073975,0.0003202 9,0.00078876,-0.00206878,0.01125942,0.00482201,0.03342966,0.00193738,0 .00030624,-0.00221070,0.00004383,-0.00008389,0.00027954,0.00002400,-0. 00016274,-0.00023990,0.00074721,0.00104018,-0.00037408,-0.00124399,-0. 00178660,-0.00002294,-0.00105778,0.00194652,0.00025944,0.00009028,0.00 002284,0.00002790,0.00003411,-0.00004524,0.00000708,0.00005149,-0.0000 4194,0.00003327,-0.00001303,-0.00019359,-0.00000976,-0.00012106,0.0002 9926,0.00017441,-0.00042508,0.00040391,-0.00016446,-0.00029890,-0.0001 1461,0.00008127,-0.00004792,0.00011933,0.00003031,-0.00271624,-0.00074 563,-0.00344830,-0.00522210,-0.00279562,-0.00011990,-0.02123038,0.0446 1569,-0.01146305,-0.22690065,0.36081291,-0.03344373,0.01937190,-0.0044 7487,0.00352714,0.00068887,0.00076833,0.00006915,0.00045855,0.00026829 ,-0.00024797,0.23491323,-0.00193832,0.00023303,0.00195814,-0.00011087, 0.00008425,-0.00022738,0.00003885,0.00052787,0.00038949,-0.00173598,-0 .00153036,-0.00066224,0.00188090,0.00264498,0.00141828,0.00161805,-0.0 0226848,-0.00015120,-0.00009266,-0.00008877,-0.00004455,-0.00003980,0. 00005770,0.00000852,0.00000485,0.00011834,-0.00003050,-0.00003947,0.00 023673,-0.00007871,0.00036150,-0.00100676,0.00071263,0.00042238,-0.000 61333,-0.00005112,0.00015536,0.00017925,-0.00041525,0.00010156,-0.0001 8501,-0.00007076,-0.02047402,0.01662443,-0.00633875,0.00477825,0.00442 265,0.00008834,0.02884805,-0.03139232,0.00767935,0.38318872,-0.8231352 1,0.07750095,0.00031096,-0.12913093,-0.01913840,-0.00015114,-0.0003005 4,0.00072437,0.00024027,-0.00158656,-0.00020435,-0.39853881,0.97498745 ,-0.00050427,-0.00007013,0.00090339,-0.00005158,0.00004268,-0.00012123 ,0.00002899,0.00013840,-0.00005879,-0.00117782,0.00007177,0.00104197,0 .00074375,0.00165172,-0.00045268,0.00058508,-0.00087239,-0.00033310,0. 00003915,0.00001229,0.00003676,0.00003228,-0.00000697,0.00001660,-0.00 001074,-0.00000374,0.00000520,-0.00001931,-0.00004195,-0.00004081,0.00 041345,-0.00019443,0.00054558,-0.00004332,-0.00020663,0.00015867,-0.00 007839,-0.00001851,-0.00005549,-0.00001485,0.00000293,0.00001905,-0.00 592910,0.00086457,0.00131939,-0.00171776,0.00184222,-0.00040944,-0.013 49784,0.01140993,0.01070420,-0.03017317,0.06770491,-0.06012172,0.00378 038,-0.02001807,0.01018996,0.00042793,0.00054503,-0.00030309,-0.000490 59,0.00077503,-0.00037055,0.04667686,-0.06208269,0.03777908,0.00076855 ,-0.00094901,-0.00066846,0.00003121,0.00023785,-0.00018777,0.00004784, -0.00000148,0.00029886,0.00198651,0.00030952,-0.00227109,-0.00115445,- 0.00197094,-0.00031675,-0.00124319,0.00183028,0.00048550,0.00003604,0. 00004198,0.00001991,0.00009150,-0.00003460,0.00002114,-0.00005413,-0.0 0012623,-0.00000447,-0.00014226,-0.00035173,0.00005973,-0.00000678,0.0 0019251,0.00004972,-0.00029833,0.00009565,0.00012263,-0.00044356,-0.00 034463,-0.00027542,0.00005296,0.00003150,0.00004483,-0.24333168,-0.347 66121,-0.14062720,-0.02279389,-0.03959139,-0.02402925,-0.00525018,0.00 293890,0.00074384,-0.00221463,0.00205698,-0.00284754,0.01936355,-0.000 01600,0.00414085,0.00044982,-0.00022901,-0.00031679,0.00067440,-0.0007 6944,-0.00017623,0.00091306,0.00117000,0.00097983,0.25251439,0.0019452 9,-0.00152096,-0.00008293,-0.00002784,0.00062371,-0.00018216,0.0001208 7,0.00001193,0.00026447,0.00198135,0.00075242,-0.00196529,-0.00176845, -0.00231827,-0.00045196,-0.00191067,0.00326001,-0.00032102,0.00002938, 0.00005321,0.00000200,0.00007335,-0.00008918,0.00000687,-0.00009843,-0 .00018256,0.00000965,-0.00048727,-0.00072486,-0.00110846,0.00004816,0. 00017589,0.00014348,-0.00011651,0.00004300,0.00044203,-0.00039695,-0.0 0060485,-0.00017049,0.00000105,0.00009923,0.00005747,-0.37005060,-0.70 583570,-0.26988415,-0.02389032,-0.02138453,-0.01706187,-0.00385555,0.0 0459534,0.00141780,0.02168032,0.01336763,0.01007307,-0.00467392,-0.128 43264,-0.02226101,-0.00012915,-0.00132153,-0.00007304,0.00000752,0.000 06340,-0.00062253,-0.00161843,-0.00887949,-0.00154443,0.38313848,0.848 24877,-0.00067440,-0.00081588,0.00099593,0.00001795,0.00006422,-0.0001 5982,-0.00001877,-0.00000095,-0.00005519,0.00006324,0.00003735,0.00034 289,0.00011152,0.00026872,-0.00020916,0.00016779,-0.00057205,-0.001045 02,0.00004288,0.00001711,0.00001914,0.00006255,-0.00005078,0.00003484, -0.00004578,-0.00006310,0.00002084,0.00029397,-0.00019409,0.00028350,- 0.00000440,0.00010737,0.00001478,-0.00011688,0.00004995,0.00008228,-0. 00016141,-0.00002004,0.00016707,-0.00001073,0.00003193,0.00002366,-0.1 4365449,-0.26014064,-0.16086683,-0.02156308,-0.02076102,0.00217323,-0. 00299449,-0.00031337,-0.00053451,0.00023519,0.00285830,0.00406919,0.00 303739,-0.02133836,0.00952897,-0.00056249,-0.00104719,-0.00061669,0.00 043815,-0.00044733,-0.00065207,0.00058027,-0.00098109,-0.00045504,0.16 475542,0.30331001,0.14683474||0.00001232,0.00001956,0.00001945,-0.0000 1859,0.00003983,-0.00007058,0.00004021,0.00002134,0.00010864,-0.000027 60,-0.00006143,-0.00004745,-0.00000837,-0.00003959,0.00006844,-0.00000 916,0.00003612,0.00004385,-0.00001223,-0.00001652,-0.00002261,-0.00000 828,-0.00001749,0.00002443,-0.00000264,-0.00003237,0.00002960,-0.00000 033,-0.00000556,-0.00000054,0.00000775,0.00001610,0.00002384,-0.000006 18,-0.00000297,0.00001564,-0.00000277,0.00000027,-0.00000591,-0.000005 85,0.00000429,-0.00001523,0.00000189,-0.00000537,-0.00000398,0.0000108 6,0.00002432,-0.00010292,0.00007345,-0.00003126,-0.00001106,-0.0000169 8,0.00002129,0.00002666,-0.00001124,-0.00000953,0.00002135,0.00000843, -0.00000328,0.00002883,-0.00004296,0.00003496,-0.00005452,0.00001693,0 .00001702,-0.00005272,0.00000134,-0.00000973,-0.00002323|||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 14:21:04 2015.