Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2292. 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 20-Mar-2014 ****************************************** %chk=H:\3rd Year Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.ch k Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.34299 -0.67176 -0.66046 C -1.12298 -1.28938 -0.03333 C -1.12282 1.28946 -0.03279 C -2.34299 0.67227 -0.66 H -3.13366 -1.31575 -1.05423 H -3.13362 1.31652 -1.05342 C 0.61113 -0.55197 -1.16871 H 0.57983 -0.95866 -2.21285 C 0.61103 0.55227 -1.16869 H 0.57955 0.95921 -2.21272 H -1.15024 2.40718 -0.04695 H -1.15052 -2.40708 -0.04797 C -1.02749 0.76245 1.40584 H -0.09143 1.15304 1.88245 H -1.89535 1.15146 1.99577 C -1.02783 -0.76296 1.40554 H -0.09215 -1.15417 1.88234 H -1.89612 -1.1518 1.99499 C 1.49137 -1.20227 -0.09952 C 1.49153 1.2022 -0.09948 O 2.14637 -0.00012 0.13296 O 2.02974 -2.26801 0.15059 O 2.02995 2.26792 0.15052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.344 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1181 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5351 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5044 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1181 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5351 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0931 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.121 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1042 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.53 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.121 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.53 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1207 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1192 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5254 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1207 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1192 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3886 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2199 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3887 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2199 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.2301 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.662 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.1037 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.6475 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.6408 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 107.4708 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.3475 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 108.659 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.8908 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 106.6474 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.6402 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 107.4728 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.3493 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 108.6564 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.8901 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.2307 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.1032 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.6622 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.7 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5793 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 87.1554 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.2733 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 120.8486 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 115.1551 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5824 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.7007 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 87.1561 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.2848 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 115.135 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 120.8519 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.3165 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.0567 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 110.067 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 107.6007 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4141 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.3354 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 110.0669 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.3195 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.0526 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4148 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.3347 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 107.6018 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 91.1694 calculate D2E/DX2 analytically ! ! A44 A(7,19,22) 140.2185 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 120.9185 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 91.1783 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 140.2025 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 120.9271 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 119.9401 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.8007 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.9952 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.571 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.8981 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7036 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.7302 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0157 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.2553 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.2641 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0068 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -66.5775 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.8595 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 171.5837 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 56.0669 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.504 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -65.7718 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 177.8463 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -59.7166 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 56.0076 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -55.0478 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.4862 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.1209 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 59.9941 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.4443 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.8372 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.5586 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 60.0029 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.3899 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 58.7809 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.897 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.9773 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7006 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.5888 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.7333 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.8882 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 66.5657 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -171.5917 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.5331 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -56.0792 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 65.7635 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 59.6889 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -177.8572 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -56.0145 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.4623 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.1455 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 55.0267 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 61.4207 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.8129 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -60.0149 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -60.0267 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.3655 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.5377 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0172 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -121.4885 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 96.2596 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 121.5123 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0066 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -142.2453 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -96.2311 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 142.2633 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0114 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -125.2695 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,22) 88.8676 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) 123.4182 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,22) -22.4447 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) -14.9445 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,22) -160.8074 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,21) 125.2535 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) -88.8727 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) 14.9271 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) 160.8009 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,21) -123.4324 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) 22.4415 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0171 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 120.7997 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -120.3812 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -120.7613 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0214 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 118.8404 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 120.4211 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -118.7963 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0227 calculate D2E/DX2 analytically ! ! D83 D(7,19,21,20) 27.7891 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) -176.954 calculate D2E/DX2 analytically ! ! D85 D(9,20,21,19) -27.7869 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) 176.96 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 -2.342992 -0.671763 -0.660463 2 6 0 -1.122983 -1.289381 -0.033331 3 6 0 -1.122825 1.289464 -0.032786 4 6 0 -2.342992 0.672267 -0.660002 5 1 0 -3.133660 -1.315751 -1.054229 6 1 0 -3.133620 1.316520 -1.053423 7 6 0 0.611125 -0.551971 -1.168715 8 1 0 0.579832 -0.958663 -2.212845 9 6 0 0.611033 0.552273 -1.168695 10 1 0 0.579555 0.959206 -2.212719 11 1 0 -1.150241 2.407177 -0.046950 12 1 0 -1.150524 -2.407082 -0.047974 13 6 0 -1.027486 0.762449 1.405838 14 1 0 -0.091434 1.153037 1.882449 15 1 0 -1.895351 1.151459 1.995772 16 6 0 -1.027833 -0.762965 1.405542 17 1 0 -0.092153 -1.154173 1.882342 18 1 0 -1.896119 -1.151800 1.994988 19 6 0 1.491370 -1.202274 -0.099521 20 6 0 1.491526 1.202199 -0.099476 21 8 0 2.146367 -0.000117 0.132959 22 8 0 2.029744 -2.268010 0.150587 23 8 0 2.029947 2.267920 0.150515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504384 0.000000 3 C 2.393574 2.578845 0.000000 4 C 1.344030 2.393576 1.504373 0.000000 5 H 1.093128 2.255161 3.445859 2.175498 0.000000 6 H 2.175495 3.445863 2.255156 1.093130 2.632272 7 C 2.999913 2.200000 2.772688 3.237955 3.823595 8 H 3.321913 2.785540 3.564516 3.689737 3.906396 9 C 3.237720 2.772644 2.200000 2.999905 4.186328 10 H 3.689287 3.564339 2.785547 3.321828 4.506161 11 H 3.358410 3.696684 1.118139 2.192806 4.336906 12 H 2.192819 1.118136 3.696681 3.358415 2.477172 13 C 2.838506 2.508054 1.535082 2.450792 3.847962 14 H 3.855620 3.271042 2.179565 3.429972 4.896338 15 H 3.252707 3.266728 2.175061 2.735533 4.113763 16 C 2.450783 1.535098 2.508042 2.838310 3.284898 17 H 3.429993 2.179609 3.271294 3.855603 4.230877 18 H 2.735242 2.175028 3.266438 3.252059 3.294861 19 C 3.911320 2.616640 3.612094 4.304692 4.723901 20 C 4.304645 3.612202 2.616656 3.911335 5.352006 21 O 4.608142 3.518310 3.518253 4.608170 5.569469 22 O 4.725106 3.306241 4.756883 5.331332 5.386939 23 O 5.331230 4.757011 3.306198 4.725001 6.399761 6 7 8 9 10 6 H 0.000000 7 C 4.186605 0.000000 8 H 4.506711 1.120975 0.000000 9 C 3.823583 1.104245 1.836887 0.000000 10 H 3.906316 1.837008 1.917870 1.120969 0.000000 11 H 2.477157 3.621785 4.360405 2.793039 3.127198 12 H 4.336913 2.793010 3.127094 3.621724 4.360183 13 C 3.284929 3.322811 4.317473 3.058944 3.964247 14 H 4.230953 3.565143 4.656320 3.188080 4.154299 15 H 3.295170 4.381560 5.318985 4.081033 4.886053 16 C 3.847740 3.059003 3.964292 3.323015 4.317567 17 H 4.896280 3.188447 4.154557 3.565846 4.656940 18 H 4.113006 4.081064 4.886051 4.381617 5.318844 19 C 5.352082 1.530000 2.314387 2.235299 3.157374 20 C 4.723881 2.235060 3.157030 1.530000 2.314419 21 O 5.569497 2.087071 2.979201 2.087268 2.979498 22 O 6.399908 2.588016 3.066340 3.421585 4.254785 23 O 5.386748 3.421287 4.254309 2.587870 3.066145 11 12 13 14 15 11 H 0.000000 12 H 4.814259 0.000000 13 C 2.197907 3.489217 0.000000 14 H 2.533085 4.186007 1.120674 0.000000 15 H 2.510922 4.170717 1.119169 1.807473 0.000000 16 C 3.489200 2.197927 1.525413 2.185257 2.183111 17 H 4.186279 2.532992 2.185256 2.307211 2.929219 18 H 4.170391 2.511044 2.183109 2.929475 2.303259 19 C 4.473143 2.904104 3.531412 3.461353 4.626033 20 C 2.904077 4.473253 2.967284 2.536968 3.982910 21 O 4.085958 4.086038 3.503580 3.065654 4.596921 22 O 5.657623 3.189494 4.483971 4.382044 5.523029 23 O 3.189355 5.657777 3.631828 2.956825 4.478774 16 17 18 19 20 16 C 0.000000 17 H 1.120660 0.000000 18 H 1.119178 1.807481 0.000000 19 C 2.967253 2.537250 3.983038 0.000000 20 C 3.531872 3.462388 4.626470 2.404473 0.000000 21 O 3.503848 3.066457 4.597305 1.388614 1.388671 22 O 3.631646 2.956697 4.478855 1.219916 3.520592 23 O 4.484571 4.383292 5.523636 3.520629 1.219899 21 22 23 21 O 0.000000 22 O 2.270959 0.000000 23 O 2.271090 4.535930 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.426366 0.671730 -0.705394 2 6 0 1.224051 1.289373 -0.044996 3 6 0 1.223893 -1.289472 -0.044377 4 6 0 2.426370 -0.672301 -0.704897 5 1 0 3.205920 1.315702 -1.120753 6 1 0 3.205886 -1.316569 -1.119875 7 6 0 -0.540601 0.551944 -1.132285 8 1 0 -0.538006 0.958608 -2.176892 9 6 0 -0.540515 -0.552300 -1.132238 10 1 0 -0.537736 -0.959261 -2.176722 11 1 0 1.250903 -2.407185 -0.059258 12 1 0 1.251187 2.407074 -0.060420 13 6 0 1.168120 -0.762417 1.396310 14 1 0 0.245515 -1.152987 1.898470 15 1 0 2.051863 -1.151417 1.962187 16 6 0 1.168468 0.762996 1.395963 17 1 0 0.246244 1.154224 1.898280 18 1 0 2.052624 1.151841 1.961319 19 6 0 -1.391133 1.202282 -0.039327 20 6 0 -1.391302 -1.202191 -0.039213 21 8 0 -2.039503 0.000135 0.211094 22 8 0 -1.922426 2.268029 0.225449 23 8 0 -1.922658 -2.267901 0.225506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248698 0.8430452 0.6528304 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 468.2533126152 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) = 0.261681356819 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 1.0056 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=1.31D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.06D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.91D-04 Max=8.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.83D-05 Max=4.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.18D-06 Max=7.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.73D-06 Max=2.66D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=5.03D-07 Max=4.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=9.79D-08 Max=1.15D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 14 RMS=1.83D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=2.46D-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 -- -1.60788 -1.44515 -1.43506 -1.39855 -1.29920 Alpha occ. eigenvalues -- -1.17425 -1.12742 -0.98267 -0.86670 -0.84816 Alpha occ. eigenvalues -- -0.84172 -0.79638 -0.69311 -0.66707 -0.65326 Alpha occ. eigenvalues -- -0.64869 -0.64672 -0.59431 -0.56292 -0.55844 Alpha occ. eigenvalues -- -0.54953 -0.54405 -0.52761 -0.51891 -0.49719 Alpha occ. eigenvalues -- -0.48122 -0.46774 -0.45589 -0.44475 -0.43829 Alpha occ. eigenvalues -- -0.42471 -0.41052 -0.39104 -0.31914 Alpha virt. eigenvalues -- -0.04742 -0.01115 0.01891 0.03031 0.05811 Alpha virt. eigenvalues -- 0.06682 0.07991 0.11060 0.11847 0.12390 Alpha virt. eigenvalues -- 0.12527 0.13262 0.13281 0.13630 0.14652 Alpha virt. eigenvalues -- 0.14824 0.14998 0.15773 0.15891 0.16185 Alpha virt. eigenvalues -- 0.16279 0.16651 0.17610 0.18113 0.19562 Alpha virt. eigenvalues -- 0.21423 0.22301 0.23029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150178 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122334 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122334 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150168 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857578 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857586 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.155423 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843126 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155413 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843105 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878621 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878618 13 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 4.150325 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.906162 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897342 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.150328 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.906146 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897351 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.626622 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.626648 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.348905 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.237848 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.237839 Mulliken charges: 1 1 C -0.150178 2 C -0.122334 3 C -0.122334 4 C -0.150168 5 H 0.142422 6 H 0.142414 7 C -0.155423 8 H 0.156874 9 C -0.155413 10 H 0.156895 11 H 0.121379 12 H 0.121382 13 C -0.150325 14 H 0.093838 15 H 0.102658 16 C -0.150328 17 H 0.093854 18 H 0.102649 19 C 0.373378 20 C 0.373352 21 O -0.348905 22 O -0.237848 23 O -0.237839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007756 2 C -0.000952 3 C -0.000956 4 C -0.007754 7 C 0.001451 9 C 0.001481 13 C 0.046171 16 C 0.046175 19 C 0.373378 20 C 0.373352 21 O -0.348905 22 O -0.237848 23 O -0.237839 APT charges: 1 1 C -0.150178 2 C -0.122334 3 C -0.122334 4 C -0.150168 5 H 0.142422 6 H 0.142414 7 C -0.155423 8 H 0.156874 9 C -0.155413 10 H 0.156895 11 H 0.121379 12 H 0.121382 13 C -0.150325 14 H 0.093838 15 H 0.102658 16 C -0.150328 17 H 0.093854 18 H 0.102649 19 C 0.373378 20 C 0.373352 21 O -0.348905 22 O -0.237848 23 O -0.237839 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007756 2 C -0.000952 3 C -0.000956 4 C -0.007754 7 C 0.001451 9 C 0.001481 13 C 0.046171 16 C 0.046175 19 C 0.373378 20 C 0.373352 21 O -0.348905 22 O -0.237848 23 O -0.237839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0878 Y= -0.0003 Z= -1.5555 Tot= 5.3203 N-N= 4.682533126152D+02 E-N=-8.382765028016D+02 KE=-4.707028152251D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.037 0.002 127.416 -4.269 -0.009 51.405 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 0.058975394 -0.050299963 0.019249003 2 6 -0.083282178 0.001357027 0.010024017 3 6 -0.083282249 -0.001345837 0.010042236 4 6 0.058991213 0.050281536 0.019225749 5 1 0.002959768 -0.000503243 -0.006571789 6 1 0.002957529 0.000505899 -0.006566600 7 6 -0.057619258 -0.653789698 -0.013898109 8 1 -0.010461794 -0.037844469 0.008554465 9 6 -0.057617390 0.653731948 -0.013774793 10 1 -0.010461547 0.037826428 0.008569591 11 1 0.015018258 -0.010252074 -0.009601041 12 1 0.015020663 0.010254445 -0.009594379 13 6 0.021661324 -0.004067771 -0.027382223 14 1 0.000077365 0.000079960 0.000616500 15 1 -0.000758335 0.001579553 -0.002211310 16 6 0.021654989 0.004070978 -0.027383759 17 1 0.000082307 -0.000082642 0.000614913 18 1 -0.000753044 -0.001576983 -0.002210229 19 6 0.008691169 0.008960902 -0.055108539 20 6 0.008678487 -0.008951461 -0.055098096 21 8 0.119422559 0.000050561 0.132307454 22 8 -0.014995190 0.017954758 0.010085775 23 8 -0.014960041 -0.017939852 0.010111165 ------------------------------------------------------------------- Cartesian Forces: Max 0.653789698 RMS 0.116393664 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.528689181 RMS 0.050373153 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 --- -0.08186 0.00040 0.00109 0.00825 0.00902 Eigenvalues --- 0.01147 0.01287 0.01422 0.01503 0.01702 Eigenvalues --- 0.01726 0.02077 0.02223 0.02728 0.02750 Eigenvalues --- 0.03330 0.03402 0.03758 0.03886 0.03954 Eigenvalues --- 0.04207 0.04222 0.04840 0.05116 0.05901 Eigenvalues --- 0.06488 0.06805 0.07078 0.07469 0.07936 Eigenvalues --- 0.07971 0.08635 0.09901 0.10552 0.10869 Eigenvalues --- 0.11130 0.11741 0.12011 0.18591 0.26228 Eigenvalues --- 0.27314 0.27974 0.28826 0.31480 0.32100 Eigenvalues --- 0.32125 0.32240 0.32902 0.33084 0.33674 Eigenvalues --- 0.34902 0.35031 0.36385 0.36795 0.37259 Eigenvalues --- 0.38000 0.38254 0.42806 0.59503 0.68088 Eigenvalues --- 1.12844 1.13608 1.46724 Eigenvectors required to have negative eigenvalues: R8 R4 D55 D59 R1 1 0.58793 0.58791 -0.15133 0.15130 -0.13976 R7 D58 D60 A27 A21 1 -0.13975 -0.12176 0.12174 -0.11513 -0.11513 RFO step: Lambda0=1.070470770D-02 Lambda=-2.86755305D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.02799555 RMS(Int)= 0.00081936 Iteration 2 RMS(Cart)= 0.00075114 RMS(Int)= 0.00025742 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00025742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84287 -0.04049 0.00000 -0.08009 -0.07998 2.76289 R2 2.53985 0.08740 0.00000 0.05014 0.05040 2.59024 R3 2.06571 0.00052 0.00000 0.00175 0.00175 2.06746 R4 4.15740 -0.04142 0.00000 0.08060 0.08065 4.23805 R5 2.11297 -0.01049 0.00000 -0.00833 -0.00833 2.10464 R6 2.90091 -0.02021 0.00000 -0.02381 -0.02395 2.87696 R7 2.84285 -0.04050 0.00000 -0.08008 -0.07997 2.76288 R8 4.15740 -0.04143 0.00000 0.08060 0.08065 4.23805 R9 2.11298 -0.01049 0.00000 -0.00833 -0.00833 2.10465 R10 2.90088 -0.02020 0.00000 -0.02380 -0.02394 2.87694 R11 2.06572 0.00052 0.00000 0.00175 0.00175 2.06747 R12 2.11834 0.00605 0.00000 -0.01167 -0.01167 2.10666 R13 2.08672 0.52869 0.00000 0.17045 0.17038 2.25710 R14 2.89128 0.00374 0.00000 -0.01162 -0.01170 2.87958 R15 2.11833 0.00604 0.00000 -0.01168 -0.01168 2.10665 R16 2.89128 0.00381 0.00000 -0.01159 -0.01167 2.87961 R17 2.11777 0.00035 0.00000 0.00097 0.00097 2.11874 R18 2.11492 -0.00003 0.00000 0.00182 0.00182 2.11674 R19 2.88261 0.01406 0.00000 -0.00385 -0.00426 2.87835 R20 2.11774 0.00036 0.00000 0.00097 0.00097 2.11871 R21 2.11494 -0.00003 0.00000 0.00182 0.00182 2.11676 R22 2.62410 0.10102 0.00000 0.02738 0.02756 2.65166 R23 2.30531 -0.02024 0.00000 -0.00616 -0.00616 2.29915 R24 2.62421 0.10095 0.00000 0.02733 0.02751 2.65171 R25 2.30527 -0.02020 0.00000 -0.00614 -0.00614 2.29913 A1 1.99369 0.01893 0.00000 0.01132 0.01080 2.00450 A2 2.08850 -0.00954 0.00000 0.00560 0.00585 2.09435 A3 2.20092 -0.00965 0.00000 -0.01695 -0.01669 2.18423 A4 1.86135 -0.00492 0.00000 -0.02248 -0.02258 1.83877 A5 1.96595 0.02522 0.00000 0.02319 0.02269 1.98864 A6 1.87572 -0.01853 0.00000 0.02631 0.02590 1.90162 A7 1.92593 -0.03020 0.00000 -0.02942 -0.02933 1.89660 A8 1.89646 0.02137 0.00000 -0.00451 -0.00406 1.89239 A9 1.93541 0.00726 0.00000 0.00640 0.00559 1.94100 A10 1.86135 -0.00494 0.00000 -0.02248 -0.02259 1.83876 A11 1.96594 0.02522 0.00000 0.02318 0.02269 1.98863 A12 1.87575 -0.01853 0.00000 0.02631 0.02590 1.90165 A13 1.92596 -0.03021 0.00000 -0.02942 -0.02933 1.89663 A14 1.89641 0.02139 0.00000 -0.00451 -0.00406 1.89235 A15 1.93540 0.00725 0.00000 0.00640 0.00560 1.94099 A16 1.99370 0.01894 0.00000 0.01133 0.01081 2.00451 A17 2.20092 -0.00964 0.00000 -0.01695 -0.01669 2.18422 A18 2.08850 -0.00955 0.00000 0.00559 0.00585 2.09435 A19 1.91463 -0.01497 0.00000 -0.01412 -0.01386 1.90076 A20 1.91252 -0.04450 0.00000 -0.02315 -0.02312 1.88940 A21 1.52115 0.05979 0.00000 0.00030 -0.00040 1.52075 A22 1.94208 0.05068 0.00000 0.03792 0.03768 1.97977 A23 2.10921 0.01166 0.00000 0.01792 0.01806 2.12727 A24 2.00984 -0.07013 0.00000 -0.03509 -0.03521 1.97463 A25 1.91257 -0.04449 0.00000 -0.02315 -0.02312 1.88945 A26 1.91464 -0.01496 0.00000 -0.01411 -0.01386 1.90078 A27 1.52116 0.05976 0.00000 0.00027 -0.00043 1.52073 A28 1.94229 0.05066 0.00000 0.03789 0.03765 1.97994 A29 2.00949 -0.07007 0.00000 -0.03502 -0.03513 1.97435 A30 2.10926 0.01165 0.00000 0.01790 0.01805 2.12731 A31 1.90793 -0.00798 0.00000 0.00071 0.00079 1.90872 A32 1.90340 -0.01040 0.00000 -0.00938 -0.00920 1.89420 A33 1.92103 0.02791 0.00000 0.01161 0.01108 1.93211 A34 1.87799 0.00460 0.00000 0.00104 0.00096 1.87895 A35 1.92709 0.00397 0.00000 0.00406 0.00424 1.93133 A36 1.92572 -0.01889 0.00000 -0.00843 -0.00833 1.91739 A37 1.92103 0.02793 0.00000 0.01162 0.01109 1.93212 A38 1.90799 -0.00800 0.00000 0.00070 0.00078 1.90876 A39 1.90333 -0.01039 0.00000 -0.00938 -0.00920 1.89413 A40 1.92710 0.00397 0.00000 0.00405 0.00423 1.93133 A41 1.92570 -0.01890 0.00000 -0.00843 -0.00833 1.91737 A42 1.87801 0.00460 0.00000 0.00104 0.00096 1.87897 A43 1.59121 0.07898 0.00000 0.06654 0.06653 1.65774 A44 2.44727 -0.01933 0.00000 -0.01046 -0.01081 2.43647 A45 2.11043 -0.04269 0.00000 -0.03543 -0.03585 2.07458 A46 1.59136 0.07898 0.00000 0.06652 0.06651 1.65787 A47 2.44699 -0.01930 0.00000 -0.01042 -0.01076 2.43623 A48 2.11058 -0.04271 0.00000 -0.03545 -0.03587 2.07470 A49 2.09335 -0.00754 0.00000 -0.05353 -0.05308 2.04027 D1 -1.02626 -0.04780 0.00000 -0.03803 -0.03814 -1.06441 D2 -3.14151 -0.02225 0.00000 -0.00050 -0.00014 3.14154 D3 1.00480 -0.03460 0.00000 -0.04160 -0.04184 0.96296 D4 2.12752 -0.02575 0.00000 -0.03519 -0.03529 2.09223 D5 0.01228 -0.00021 0.00000 0.00234 0.00271 0.01499 D6 -2.12459 -0.01256 0.00000 -0.03876 -0.03900 -2.16359 D7 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00027 D8 -3.12859 0.02370 0.00000 0.00286 0.00283 -3.12576 D9 3.12875 -0.02369 0.00000 -0.00286 -0.00282 3.12593 D10 -0.00012 0.00001 0.00000 0.00002 0.00001 -0.00010 D11 -1.16200 -0.01762 0.00000 -0.00864 -0.00903 -1.17102 D12 0.97493 0.00682 0.00000 0.01435 0.01391 0.98884 D13 2.99470 -0.05105 0.00000 -0.02570 -0.02598 2.96872 D14 0.97855 -0.00785 0.00000 -0.01199 -0.01197 0.96658 D15 3.11548 0.01658 0.00000 0.01100 0.01096 3.12645 D16 -1.14794 -0.04129 0.00000 -0.02905 -0.02893 -1.17686 D17 3.10400 -0.00402 0.00000 -0.02543 -0.02551 3.07849 D18 -1.04225 0.02042 0.00000 -0.00244 -0.00258 -1.04483 D19 0.97752 -0.03745 0.00000 -0.04249 -0.04247 0.93505 D20 -0.96076 0.02903 0.00000 0.03901 0.03929 -0.92147 D21 -3.08027 0.01154 0.00000 0.02616 0.02638 -3.05389 D22 1.15403 0.01654 0.00000 0.02990 0.03003 1.18406 D23 1.04709 0.02444 0.00000 0.02410 0.02414 1.07124 D24 -1.07241 0.00695 0.00000 0.01125 0.01123 -1.06118 D25 -3.12130 0.01195 0.00000 0.01499 0.01488 -3.10642 D26 -3.11644 0.00548 0.00000 -0.01135 -0.01127 -3.12770 D27 1.04725 -0.01201 0.00000 -0.02419 -0.02418 1.02306 D28 -1.00164 -0.00702 0.00000 -0.02046 -0.02053 -1.02218 D29 1.02592 0.04782 0.00000 0.03805 0.03816 1.06408 D30 -2.12750 0.02576 0.00000 0.03520 0.03530 -2.09221 D31 3.14120 0.02226 0.00000 0.00052 0.00015 3.14135 D32 -0.01223 0.00021 0.00000 -0.00234 -0.00271 -0.01494 D33 -1.00511 0.03461 0.00000 0.04162 0.04186 -0.96325 D34 2.12465 0.01256 0.00000 0.03876 0.03900 2.16365 D35 -0.97543 -0.00679 0.00000 -0.01432 -0.01388 -0.98931 D36 1.16179 0.01761 0.00000 0.00863 0.00902 1.17081 D37 -2.99484 0.05103 0.00000 0.02566 0.02594 -2.96889 D38 -3.11599 -0.01655 0.00000 -0.01096 -0.01093 -3.12692 D39 -0.97877 0.00786 0.00000 0.01198 0.01197 -0.96680 D40 1.14779 0.04127 0.00000 0.02902 0.02889 1.17668 D41 1.04177 -0.02039 0.00000 0.00247 0.00261 1.04437 D42 -3.10419 0.00401 0.00000 0.02542 0.02550 -3.07869 D43 -0.97764 0.03743 0.00000 0.04245 0.04243 -0.93521 D44 3.07985 -0.01155 0.00000 -0.02617 -0.02638 3.05347 D45 -1.15446 -0.01654 0.00000 -0.02990 -0.03003 -1.18448 D46 0.96040 -0.02904 0.00000 -0.03901 -0.03930 0.92110 D47 1.07199 -0.00694 0.00000 -0.01125 -0.01122 1.06077 D48 3.12087 -0.01193 0.00000 -0.01498 -0.01487 3.10600 D49 -1.04746 -0.02443 0.00000 -0.02410 -0.02414 -1.07160 D50 -1.04766 0.01201 0.00000 0.02419 0.02418 -1.02348 D51 1.00122 0.00702 0.00000 0.02046 0.02054 1.02175 D52 3.11607 -0.00548 0.00000 0.01134 0.01126 3.12734 D53 0.00030 -0.00001 0.00000 -0.00002 -0.00002 0.00028 D54 -2.12037 0.01561 0.00000 0.00850 0.00891 -2.11147 D55 1.68005 0.01898 0.00000 -0.02586 -0.02531 1.65474 D56 2.12079 -0.01562 0.00000 -0.00852 -0.00893 2.11186 D57 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D58 -2.48265 0.00337 0.00000 -0.03436 -0.03422 -2.51687 D59 -1.67955 -0.01900 0.00000 0.02583 0.02527 -1.65428 D60 2.48296 -0.00338 0.00000 0.03435 0.03420 2.51716 D61 0.00020 -0.00001 0.00000 -0.00001 -0.00002 0.00018 D62 -2.18637 0.04199 0.00000 0.03422 0.03419 -2.15217 D63 1.55103 0.00754 0.00000 -0.00663 -0.00691 1.54412 D64 2.15405 0.02037 0.00000 0.04745 0.04763 2.20168 D65 -0.39173 -0.01408 0.00000 0.00660 0.00653 -0.38521 D66 -0.26083 0.01290 0.00000 0.00439 0.00483 -0.25600 D67 -2.80662 -0.02155 0.00000 -0.03646 -0.03627 -2.84289 D68 2.18609 -0.04198 0.00000 -0.03419 -0.03417 2.15191 D69 -1.55112 -0.00755 0.00000 0.00663 0.00690 -1.54422 D70 0.26053 -0.01287 0.00000 -0.00437 -0.00481 0.25572 D71 2.80651 0.02156 0.00000 0.03645 0.03626 2.84277 D72 -2.15430 -0.02036 0.00000 -0.04744 -0.04762 -2.20192 D73 0.39168 0.01407 0.00000 -0.00662 -0.00654 0.38513 D74 0.00030 0.00001 0.00000 0.00000 0.00000 0.00030 D75 2.10835 0.01077 0.00000 0.01106 0.01111 2.11946 D76 -2.10105 0.00707 0.00000 0.00959 0.00971 -2.09134 D77 -2.10768 -0.01076 0.00000 -0.01106 -0.01111 -2.11879 D78 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D79 2.07416 -0.00370 0.00000 -0.00147 -0.00140 2.07275 D80 2.10174 -0.00706 0.00000 -0.00960 -0.00971 2.09204 D81 -2.07339 0.00370 0.00000 0.00147 0.00140 -2.07199 D82 0.00040 0.00000 0.00000 0.00000 -0.00001 0.00039 D83 0.48501 -0.01154 0.00000 -0.02438 -0.02406 0.46095 D84 -3.08843 0.01296 0.00000 0.00738 0.00739 -3.08104 D85 -0.48497 0.01157 0.00000 0.02439 0.02407 -0.46090 D86 3.08854 -0.01297 0.00000 -0.00740 -0.00741 3.08113 Item Value Threshold Converged? Maximum Force 0.528689 0.000450 NO RMS Force 0.050373 0.000300 NO Maximum Displacement 0.154375 0.001800 NO RMS Displacement 0.027849 0.001200 NO Predicted change in Energy=-1.281719D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.317674 -0.685101 -0.654347 2 6 0 -1.154143 -1.299727 -0.017124 3 6 0 -1.153965 1.299796 -0.016571 4 6 0 -2.317664 0.685598 -0.653889 5 1 0 -3.108990 -1.314778 -1.071815 6 1 0 -3.108932 1.315561 -1.071021 7 6 0 0.613671 -0.597063 -1.204853 8 1 0 0.561758 -1.040355 -2.226406 9 6 0 0.613587 0.597346 -1.204818 10 1 0 0.561502 1.040861 -2.226257 11 1 0 -1.169347 2.413391 -0.024908 12 1 0 -1.169661 -2.413313 -0.025931 13 6 0 -1.025077 0.761317 1.401583 14 1 0 -0.083806 1.156527 1.865131 15 1 0 -1.887507 1.141904 2.006615 16 6 0 -1.025432 -0.761842 1.401286 17 1 0 -0.084530 -1.157677 1.865023 18 1 0 -1.888287 -1.142249 2.005838 19 6 0 1.489721 -1.195808 -0.111220 20 6 0 1.489867 1.195768 -0.111169 21 8 0 2.168161 -0.000084 0.169728 22 8 0 2.018419 -2.252864 0.177515 23 8 0 2.018617 2.252812 0.177475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462061 0.000000 3 C 2.387633 2.599522 0.000000 4 C 1.370699 2.387627 1.462056 0.000000 5 H 1.094054 2.221266 3.430985 2.191430 0.000000 6 H 2.191428 3.430981 2.221263 1.094056 2.630340 7 C 2.983889 2.242678 2.852126 3.246768 3.793549 8 H 3.299804 2.809363 3.647380 3.707127 3.857821 9 C 3.246533 2.852082 2.242679 2.983880 4.187061 10 H 3.706683 3.647199 2.809375 3.299719 4.511572 11 H 3.363851 3.713157 1.113733 2.167837 4.330990 12 H 2.167847 1.113730 3.713154 3.363850 2.462041 13 C 2.826620 2.505452 1.522411 2.429296 3.843249 14 H 3.837907 3.274399 2.169463 3.399611 4.887201 15 H 3.256333 3.254981 2.157845 2.733410 4.123595 16 C 2.429281 1.522423 2.505432 2.826427 3.280728 17 H 3.399630 2.169499 3.274639 3.837898 4.218655 18 H 2.733120 2.157809 3.254682 3.255693 3.315393 19 C 3.879700 2.647579 3.636767 4.281397 4.699472 20 C 4.281364 3.636912 2.647568 3.879704 5.326834 21 O 4.612056 3.572351 3.572242 4.612063 5.578366 22 O 4.685251 3.318359 4.766873 5.303527 5.360144 23 O 5.303460 4.767055 3.318309 4.685153 6.370305 6 7 8 9 10 6 H 0.000000 7 C 4.187340 0.000000 8 H 4.512119 1.114798 0.000000 9 C 3.793531 1.194408 1.930904 0.000000 10 H 3.857734 1.931005 2.081215 1.114789 0.000000 11 H 2.462026 3.692459 4.446536 2.805185 3.118592 12 H 4.330992 2.805155 3.118480 3.692399 4.446310 13 C 3.280764 3.365145 4.350446 3.083089 3.969459 14 H 4.218728 3.603658 4.688680 3.197441 4.143580 15 H 3.315702 4.426446 5.355336 4.106741 4.891325 16 C 3.843030 3.083143 3.969495 3.365346 4.350536 17 H 4.887154 3.197798 4.143820 3.604358 4.689296 18 H 4.122848 4.106770 4.891319 4.426497 5.355190 19 C 5.326894 1.523809 2.315015 2.275735 3.215223 20 C 4.699427 2.275545 3.214943 1.523825 2.315049 21 O 5.578359 2.159235 3.066619 2.159398 3.066865 22 O 6.370418 2.574089 3.061188 3.465270 4.330052 23 O 5.359939 3.465039 4.329669 2.573988 3.061036 11 12 13 14 15 11 H 0.000000 12 H 4.826704 0.000000 13 C 2.187473 3.483817 0.000000 14 H 2.516020 4.183176 1.121187 0.000000 15 H 2.501903 4.157658 1.120132 1.809301 0.000000 16 C 3.483797 2.187489 1.523159 2.186768 2.175740 17 H 4.183443 2.515917 2.186766 2.314205 2.925551 18 H 4.157329 2.502022 2.175734 2.925803 2.284154 19 C 4.483794 2.926074 3.527481 3.451874 4.621233 20 C 2.925998 4.483951 2.966835 2.526608 3.986799 21 O 4.123312 4.123471 3.506276 3.046883 4.596382 22 O 5.654800 3.198592 4.454941 4.346418 5.488745 23 O 3.198416 5.655017 3.603759 2.910362 4.453951 16 17 18 19 20 16 C 0.000000 17 H 1.121175 0.000000 18 H 1.120139 1.809311 0.000000 19 C 2.966816 2.526907 3.986947 0.000000 20 C 3.527958 3.452936 4.621684 2.391576 0.000000 21 O 3.506572 3.047731 4.596804 1.403199 1.403227 22 O 3.603581 2.910243 4.454052 1.216658 3.500824 23 O 4.455569 4.347699 5.489377 3.500865 1.216649 21 22 23 21 O 0.000000 22 O 2.257765 0.000000 23 O 2.257867 4.505676 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402745 0.685036 -0.695489 2 6 0 1.255325 1.299701 -0.029728 3 6 0 1.255098 -1.299822 -0.029131 4 6 0 2.402713 -0.685662 -0.695010 5 1 0 3.183522 1.314688 -1.132387 6 1 0 3.183420 -1.315652 -1.131551 7 6 0 -0.541306 0.597063 -1.173415 8 1 0 -0.514633 1.040338 -2.195946 9 6 0 -0.541250 -0.597345 -1.173364 10 1 0 -0.514424 -1.040877 -2.195771 11 1 0 1.270242 -2.413417 -0.037828 12 1 0 1.270648 2.413287 -0.038934 13 6 0 1.161294 -0.761318 1.391766 14 1 0 0.231751 -1.156498 1.878430 15 1 0 2.038397 -1.141918 1.975315 16 6 0 1.161679 0.761840 1.391436 17 1 0 0.232529 1.157706 1.878268 18 1 0 2.039213 1.142235 1.974484 19 6 0 -1.390059 1.195846 -0.058485 20 6 0 -1.390262 -1.195730 -0.058393 21 8 0 -2.061381 0.000143 0.239155 22 8 0 -1.911437 2.252920 0.243205 23 8 0 -1.911747 -2.252757 0.243241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2178634 0.8420463 0.6541050 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 467.3616076778 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000232 0.000008 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) = 0.131000477770 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042648855 -0.026112492 0.012667437 2 6 -0.069863367 -0.003288951 0.010425006 3 6 -0.069865772 0.003298213 0.010442543 4 6 0.042664840 0.026100013 0.012634014 5 1 0.002889210 0.000788283 -0.008278147 6 1 0.002886615 -0.000784802 -0.008273760 7 6 -0.036744999 -0.378097074 -0.003307465 8 1 -0.010249717 -0.027111638 0.011791120 9 6 -0.036709448 0.378052276 -0.003205735 10 1 -0.010246977 0.027096911 0.011799321 11 1 0.014676318 -0.006606468 -0.009371513 12 1 0.014678841 0.006608443 -0.009367032 13 6 0.023036555 -0.004152336 -0.019635316 14 1 0.000125071 -0.000389773 0.001125386 15 1 -0.000532275 0.002039333 -0.001343533 16 6 0.023030572 0.004151535 -0.019633028 17 1 0.000128907 0.000387416 0.001123688 18 1 -0.000528282 -0.002037861 -0.001341910 19 6 0.012470207 0.025210312 -0.054140427 20 6 0.012448692 -0.025190126 -0.054136372 21 8 0.067916868 0.000034764 0.100164604 22 8 -0.012442992 0.007612072 0.009921544 23 8 -0.012417722 -0.007608048 0.009939573 ------------------------------------------------------------------- Cartesian Forces: Max 0.378097074 RMS 0.069294815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.301873911 RMS 0.029691901 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 --- -0.06642 0.00040 0.00109 0.00832 0.00901 Eigenvalues --- 0.01147 0.01291 0.01422 0.01503 0.01705 Eigenvalues --- 0.01724 0.02076 0.02229 0.02727 0.02748 Eigenvalues --- 0.03401 0.03415 0.03757 0.03886 0.03953 Eigenvalues --- 0.04221 0.04303 0.04871 0.05114 0.05937 Eigenvalues --- 0.06488 0.06805 0.07077 0.07460 0.07925 Eigenvalues --- 0.07972 0.08814 0.09971 0.10551 0.10854 Eigenvalues --- 0.11143 0.11734 0.12006 0.18586 0.26127 Eigenvalues --- 0.27462 0.27971 0.28821 0.31247 0.32107 Eigenvalues --- 0.32125 0.32239 0.32953 0.33082 0.33673 Eigenvalues --- 0.34898 0.35016 0.36366 0.36794 0.37248 Eigenvalues --- 0.38007 0.38254 0.43063 0.59520 0.68109 Eigenvalues --- 1.12843 1.13469 1.35264 Eigenvectors required to have negative eigenvalues: R8 R4 D55 D59 R1 1 -0.60634 -0.60634 0.14780 -0.14779 0.12230 R7 A21 A27 D58 D60 1 0.12229 0.11676 0.11676 0.11307 -0.11306 RFO step: Lambda0=6.939882566D-03 Lambda=-1.50795243D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.03217409 RMS(Int)= 0.00124407 Iteration 2 RMS(Cart)= 0.00115154 RMS(Int)= 0.00047399 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00047399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76289 -0.02757 0.00000 -0.07934 -0.07915 2.68375 R2 2.59024 0.05051 0.00000 0.04660 0.04705 2.63730 R3 2.06746 0.00062 0.00000 0.00253 0.00253 2.06999 R4 4.23805 -0.02968 0.00000 0.08341 0.08336 4.32140 R5 2.10464 -0.00674 0.00000 -0.00756 -0.00756 2.09708 R6 2.87696 -0.01333 0.00000 -0.02257 -0.02267 2.85429 R7 2.76288 -0.02757 0.00000 -0.07933 -0.07914 2.68375 R8 4.23805 -0.02969 0.00000 0.08341 0.08336 4.32141 R9 2.10465 -0.00674 0.00000 -0.00756 -0.00756 2.09709 R10 2.87694 -0.01332 0.00000 -0.02257 -0.02267 2.85427 R11 2.06747 0.00061 0.00000 0.00252 0.00252 2.06999 R12 2.10666 0.00045 0.00000 -0.01569 -0.01569 2.09097 R13 2.25710 0.30187 0.00000 0.13530 0.13478 2.39189 R14 2.87958 -0.00203 0.00000 -0.02132 -0.02144 2.85814 R15 2.10665 0.00045 0.00000 -0.01569 -0.01569 2.09096 R16 2.87961 -0.00199 0.00000 -0.02131 -0.02143 2.85818 R17 2.11874 0.00043 0.00000 0.00115 0.00115 2.11989 R18 2.11674 0.00038 0.00000 0.00270 0.00270 2.11944 R19 2.87835 0.00670 0.00000 -0.00262 -0.00290 2.87546 R20 2.11871 0.00044 0.00000 0.00116 0.00116 2.11987 R21 2.11676 0.00037 0.00000 0.00269 0.00269 2.11945 R22 2.65166 0.05441 0.00000 0.01568 0.01596 2.66763 R23 2.29915 -0.00967 0.00000 -0.00127 -0.00127 2.29788 R24 2.65171 0.05436 0.00000 0.01563 0.01592 2.66763 R25 2.29913 -0.00965 0.00000 -0.00126 -0.00126 2.29787 A1 2.00450 0.01092 0.00000 0.01149 0.01063 2.01513 A2 2.09435 -0.00383 0.00000 0.01112 0.01154 2.10589 A3 2.18423 -0.00727 0.00000 -0.02254 -0.02212 2.16211 A4 1.83877 -0.00779 0.00000 -0.03599 -0.03568 1.80309 A5 1.98864 0.01680 0.00000 0.02821 0.02680 2.01545 A6 1.90162 -0.00495 0.00000 0.04473 0.04345 1.94507 A7 1.89660 -0.01934 0.00000 -0.03590 -0.03579 1.86081 A8 1.89239 0.00987 0.00000 -0.01705 -0.01619 1.87620 A9 1.94100 0.00463 0.00000 0.01053 0.00882 1.94983 A10 1.83876 -0.00780 0.00000 -0.03599 -0.03568 1.80308 A11 1.98863 0.01680 0.00000 0.02821 0.02680 2.01543 A12 1.90165 -0.00495 0.00000 0.04473 0.04345 1.94510 A13 1.89663 -0.01934 0.00000 -0.03590 -0.03579 1.86084 A14 1.89235 0.00988 0.00000 -0.01705 -0.01620 1.87615 A15 1.94099 0.00463 0.00000 0.01053 0.00883 1.94982 A16 2.00451 0.01093 0.00000 0.01149 0.01063 2.01514 A17 2.18422 -0.00727 0.00000 -0.02253 -0.02211 2.16211 A18 2.09435 -0.00383 0.00000 0.01111 0.01153 2.10588 A19 1.90076 -0.01270 0.00000 -0.02739 -0.02689 1.87387 A20 1.88940 -0.02499 0.00000 -0.01863 -0.01880 1.87060 A21 1.52075 0.03420 0.00000 -0.00410 -0.00442 1.51633 A22 1.97977 0.03306 0.00000 0.04590 0.04551 2.02528 A23 2.12727 0.00777 0.00000 0.01553 0.01534 2.14261 A24 1.97463 -0.04287 0.00000 -0.03320 -0.03341 1.94122 A25 1.88945 -0.02499 0.00000 -0.01864 -0.01881 1.87064 A26 1.90078 -0.01270 0.00000 -0.02738 -0.02688 1.87390 A27 1.52073 0.03418 0.00000 -0.00412 -0.00445 1.51628 A28 1.97994 0.03304 0.00000 0.04586 0.04547 2.02541 A29 1.97435 -0.04282 0.00000 -0.03311 -0.03332 1.94103 A30 2.12731 0.00776 0.00000 0.01551 0.01532 2.14263 A31 1.90872 -0.00388 0.00000 0.00390 0.00406 1.91278 A32 1.89420 -0.00659 0.00000 -0.01128 -0.01102 1.88318 A33 1.93211 0.01576 0.00000 0.01042 0.00959 1.94169 A34 1.87895 0.00239 0.00000 -0.00020 -0.00031 1.87864 A35 1.93133 0.00245 0.00000 0.00369 0.00402 1.93534 A36 1.91739 -0.01070 0.00000 -0.00710 -0.00702 1.91037 A37 1.93212 0.01577 0.00000 0.01043 0.00960 1.94171 A38 1.90876 -0.00389 0.00000 0.00389 0.00406 1.91282 A39 1.89413 -0.00659 0.00000 -0.01128 -0.01102 1.88311 A40 1.93133 0.00245 0.00000 0.00368 0.00402 1.93535 A41 1.91737 -0.01071 0.00000 -0.00710 -0.00702 1.91036 A42 1.87897 0.00239 0.00000 -0.00020 -0.00031 1.87866 A43 1.65774 0.05406 0.00000 0.07207 0.07203 1.72976 A44 2.43647 -0.01224 0.00000 -0.01476 -0.01570 2.42077 A45 2.07458 -0.02979 0.00000 -0.03014 -0.03068 2.04390 A46 1.65787 0.05405 0.00000 0.07204 0.07199 1.72986 A47 2.43623 -0.01221 0.00000 -0.01469 -0.01563 2.42060 A48 2.07470 -0.02981 0.00000 -0.03017 -0.03071 2.04399 A49 2.04027 -0.01392 0.00000 -0.06034 -0.06004 1.98023 D1 -1.06441 -0.03009 0.00000 -0.04110 -0.04115 -1.10555 D2 3.14154 -0.01059 0.00000 0.01098 0.01168 -3.12997 D3 0.96296 -0.02503 0.00000 -0.05825 -0.05889 0.90407 D4 2.09223 -0.01791 0.00000 -0.04560 -0.04568 2.04655 D5 0.01499 0.00158 0.00000 0.00647 0.00714 0.02214 D6 -2.16359 -0.01286 0.00000 -0.06275 -0.06343 -2.22701 D7 0.00027 0.00000 0.00000 -0.00001 -0.00002 0.00025 D8 -3.12576 0.01286 0.00000 -0.00510 -0.00502 -3.13078 D9 3.12593 -0.01285 0.00000 0.00511 0.00503 3.13095 D10 -0.00010 0.00001 0.00000 0.00002 0.00002 -0.00008 D11 -1.17102 -0.01169 0.00000 -0.01019 -0.01068 -1.18171 D12 0.98884 0.00517 0.00000 0.01727 0.01666 1.00550 D13 2.96872 -0.03078 0.00000 -0.02085 -0.02135 2.94737 D14 0.96658 -0.00670 0.00000 -0.01684 -0.01668 0.94990 D15 3.12645 0.01016 0.00000 0.01062 0.01066 3.13710 D16 -1.17686 -0.02579 0.00000 -0.02749 -0.02735 -1.20421 D17 3.07849 -0.00667 0.00000 -0.03548 -0.03540 3.04310 D18 -1.04483 0.01019 0.00000 -0.00802 -0.00806 -1.05289 D19 0.93505 -0.02576 0.00000 -0.04613 -0.04606 0.88899 D20 -0.92147 0.02175 0.00000 0.05518 0.05583 -0.86563 D21 -3.05389 0.01098 0.00000 0.04115 0.04163 -3.01226 D22 1.18406 0.01402 0.00000 0.04563 0.04599 1.23005 D23 1.07124 0.01519 0.00000 0.02705 0.02714 1.09838 D24 -1.06118 0.00442 0.00000 0.01303 0.01294 -1.04824 D25 -3.10642 0.00746 0.00000 0.01750 0.01730 -3.08912 D26 -3.12770 0.00045 0.00000 -0.02156 -0.02143 3.13405 D27 1.02306 -0.01032 0.00000 -0.03559 -0.03564 0.98743 D28 -1.02218 -0.00728 0.00000 -0.03111 -0.03127 -1.05345 D29 1.06408 0.03010 0.00000 0.04113 0.04117 1.10525 D30 -2.09221 0.01792 0.00000 0.04560 0.04568 -2.04653 D31 3.14135 0.01060 0.00000 -0.01095 -0.01165 3.12970 D32 -0.01494 -0.00158 0.00000 -0.00647 -0.00714 -0.02208 D33 -0.96325 0.02504 0.00000 0.05828 0.05893 -0.90432 D34 2.16365 0.01286 0.00000 0.06276 0.06343 2.22708 D35 -0.98931 -0.00515 0.00000 -0.01723 -0.01662 -1.00593 D36 1.17081 0.01168 0.00000 0.01017 0.01067 1.18147 D37 -2.96889 0.03076 0.00000 0.02080 0.02130 -2.94759 D38 -3.12692 -0.01014 0.00000 -0.01057 -0.01061 -3.13753 D39 -0.96680 0.00670 0.00000 0.01683 0.01667 -0.95013 D40 1.17668 0.02577 0.00000 0.02745 0.02731 1.20399 D41 1.04437 -0.01018 0.00000 0.00806 0.00810 1.05247 D42 -3.07869 0.00666 0.00000 0.03546 0.03538 -3.04331 D43 -0.93521 0.02574 0.00000 0.04608 0.04602 -0.88919 D44 3.05347 -0.01098 0.00000 -0.04116 -0.04163 3.01184 D45 -1.18448 -0.01402 0.00000 -0.04563 -0.04599 -1.23048 D46 0.92110 -0.02175 0.00000 -0.05518 -0.05584 0.86526 D47 1.06077 -0.00442 0.00000 -0.01303 -0.01293 1.04784 D48 3.10600 -0.00745 0.00000 -0.01750 -0.01730 3.08871 D49 -1.07160 -0.01518 0.00000 -0.02705 -0.02714 -1.09874 D50 -1.02348 0.01032 0.00000 0.03559 0.03564 -0.98784 D51 1.02175 0.00728 0.00000 0.03111 0.03127 1.05303 D52 3.12734 -0.00045 0.00000 0.02156 0.02143 -3.13442 D53 0.00028 -0.00001 0.00000 -0.00002 -0.00002 0.00026 D54 -2.11147 0.01235 0.00000 0.01819 0.01865 -2.09282 D55 1.65474 0.01211 0.00000 -0.02541 -0.02483 1.62991 D56 2.11186 -0.01235 0.00000 -0.01822 -0.01868 2.09318 D57 0.00011 0.00000 0.00000 -0.00001 0.00000 0.00011 D58 -2.51687 -0.00023 0.00000 -0.04360 -0.04348 -2.56035 D59 -1.65428 -0.01212 0.00000 0.02536 0.02478 -1.62949 D60 2.51716 0.00023 0.00000 0.04358 0.04346 2.56062 D61 0.00018 -0.00001 0.00000 -0.00002 -0.00002 0.00016 D62 -2.15217 0.02517 0.00000 0.03714 0.03759 -2.11458 D63 1.54412 -0.00107 0.00000 -0.02572 -0.02573 1.51840 D64 2.20168 0.01683 0.00000 0.06962 0.07002 2.27170 D65 -0.38521 -0.00942 0.00000 0.00676 0.00670 -0.37851 D66 -0.25600 0.00883 0.00000 0.01199 0.01284 -0.24316 D67 -2.84289 -0.01741 0.00000 -0.05087 -0.05048 -2.89336 D68 2.15191 -0.02516 0.00000 -0.03711 -0.03757 2.11435 D69 -1.54422 0.00107 0.00000 0.02571 0.02571 -1.51851 D70 0.25572 -0.00881 0.00000 -0.01196 -0.01281 0.24291 D71 2.84277 0.01742 0.00000 0.05086 0.05047 2.89324 D72 -2.20192 -0.01682 0.00000 -0.06961 -0.07000 -2.27192 D73 0.38513 0.00941 0.00000 -0.00679 -0.00673 0.37841 D74 0.00030 0.00001 0.00000 0.00000 0.00000 0.00030 D75 2.11946 0.00734 0.00000 0.01441 0.01448 2.13395 D76 -2.09134 0.00509 0.00000 0.01198 0.01217 -2.07918 D77 -2.11879 -0.00734 0.00000 -0.01441 -0.01449 -2.13328 D78 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D79 2.07275 -0.00225 0.00000 -0.00243 -0.00232 2.07043 D80 2.09204 -0.00509 0.00000 -0.01198 -0.01217 2.07986 D81 -2.07199 0.00225 0.00000 0.00242 0.00231 -2.06968 D82 0.00039 0.00000 0.00000 -0.00001 -0.00001 0.00038 D83 0.46095 -0.01328 0.00000 -0.04010 -0.03965 0.42130 D84 -3.08104 0.00551 0.00000 0.00253 0.00334 -3.07770 D85 -0.46090 0.01329 0.00000 0.04011 0.03966 -0.42125 D86 3.08113 -0.00552 0.00000 -0.00256 -0.00337 3.07776 Item Value Threshold Converged? Maximum Force 0.301874 0.000450 NO RMS Force 0.029692 0.000300 NO Maximum Displacement 0.147580 0.001800 NO RMS Displacement 0.031908 0.001200 NO Predicted change in Energy=-7.358434D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.288508 -0.697551 -0.656678 2 6 0 -1.189302 -1.308254 0.003395 3 6 0 -1.189104 1.308309 0.003953 4 6 0 -2.288487 0.698045 -0.656231 5 1 0 -3.073143 -1.308024 -1.116624 6 1 0 -3.073070 1.308833 -1.115853 7 6 0 0.610165 -0.632735 -1.235555 8 1 0 0.529906 -1.118451 -2.226499 9 6 0 0.610097 0.632997 -1.235501 10 1 0 0.529687 1.118913 -2.226326 11 1 0 -1.182656 2.417978 -0.005729 12 1 0 -1.182998 -2.417916 -0.006748 13 6 0 -1.010040 0.760544 1.400107 14 1 0 -0.059538 1.160184 1.841990 15 1 0 -1.860443 1.134203 2.028668 16 6 0 -1.010402 -0.761082 1.399813 17 1 0 -0.060262 -1.161348 1.841886 18 1 0 -1.861233 -1.134563 2.027909 19 6 0 1.476758 -1.180262 -0.123450 20 6 0 1.476890 1.180264 -0.123394 21 8 0 2.170462 -0.000048 0.220957 22 8 0 1.982655 -2.236141 0.204886 23 8 0 1.982852 2.236125 0.204889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.380882 2.616563 0.000000 4 C 1.395596 2.380872 1.420179 0.000000 5 H 1.095390 2.191643 3.413282 2.202717 0.000000 6 H 2.202716 3.413274 2.191641 1.095392 2.616857 7 C 2.956620 2.286789 2.922567 3.241724 3.746587 8 H 3.253453 2.822079 3.717402 3.702531 3.774881 9 C 3.241498 2.922526 2.286792 2.956616 4.165088 10 H 3.702103 3.717220 2.822101 3.253372 4.483509 11 H 3.369446 3.726249 1.109730 2.145736 4.323323 12 H 2.145744 1.109727 3.726246 3.369444 2.456895 13 C 2.826815 2.502571 1.510416 2.422159 3.856073 14 H 3.829207 3.278716 2.162462 3.379777 4.891549 15 H 3.278664 3.243108 2.140206 2.753568 4.162688 16 C 2.422136 1.510425 2.502547 2.826636 3.299469 17 H 3.379795 2.162490 3.278947 3.829219 4.225133 18 H 2.753280 2.140167 3.242805 3.278049 3.374448 19 C 3.833350 2.672143 3.649114 4.241340 4.658790 20 C 4.241321 3.649298 2.672103 3.833342 5.280235 21 O 4.597736 3.612029 3.611866 4.597719 5.567345 22 O 4.620864 3.311025 4.760626 5.252964 5.307437 23 O 5.252930 4.760860 3.310970 4.620774 6.314307 6 7 8 9 10 6 H 0.000000 7 C 4.165361 0.000000 8 H 4.484047 1.106495 0.000000 9 C 3.746570 1.265733 2.013971 0.000000 10 H 3.774795 2.014045 2.237364 1.106487 0.000000 11 H 2.456876 3.746135 4.513427 2.812910 3.090427 12 H 4.323326 2.812876 3.090299 3.746078 4.513201 13 C 3.299510 3.393081 4.365126 3.096376 3.956034 14 H 4.225199 3.624133 4.700236 3.193319 4.110971 15 H 3.374755 4.458825 5.375375 4.124267 4.880361 16 C 3.855868 3.096429 3.956058 3.393281 4.365219 17 H 4.891526 3.193673 4.111192 3.624827 4.700850 18 H 4.161967 4.124298 4.880348 4.458878 5.375237 19 C 5.280283 1.512464 2.307198 2.296882 3.256568 20 C 4.658716 2.296754 3.256366 1.512486 2.307224 21 O 5.567303 2.226264 3.151554 2.226378 3.151732 22 O 6.314392 2.555290 3.044888 3.491502 4.390706 23 O 5.307219 3.491348 4.390431 2.555230 3.044776 11 12 13 14 15 11 H 0.000000 12 H 4.835895 0.000000 13 C 2.180197 3.480196 0.000000 14 H 2.501500 4.181243 1.121796 0.000000 15 H 2.499249 4.149626 1.121559 1.810741 0.000000 16 C 3.480179 2.180207 1.521626 2.188818 2.170284 17 H 4.181510 2.501389 2.188817 2.321532 2.923199 18 H 4.149301 2.499366 2.170275 2.923445 2.268766 19 C 4.475899 2.935935 3.503158 3.420650 4.596223 20 C 2.935807 4.476104 2.946530 2.494744 3.971307 21 O 4.140246 4.140488 3.476275 2.991118 4.560980 22 O 5.632440 3.177923 4.400557 4.287853 5.427228 23 O 3.177714 5.632717 3.544473 2.830036 4.394464 16 17 18 19 20 16 C 0.000000 17 H 1.121788 0.000000 18 H 1.121565 1.810751 0.000000 19 C 2.946525 2.495063 3.971476 0.000000 20 C 3.503656 3.421741 4.596694 2.360525 0.000000 21 O 3.476604 2.992016 4.561444 1.411647 1.411650 22 O 3.544297 2.829923 4.394584 1.215984 3.469206 23 O 4.401212 4.289161 5.427885 3.469242 1.215982 21 22 23 21 O 0.000000 22 O 2.244024 0.000000 23 O 2.244087 4.472266 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372685 0.697451 -0.684243 2 6 0 1.285016 1.308206 -0.005374 3 6 0 1.284710 -1.308357 -0.004802 4 6 0 2.372608 -0.698145 -0.683790 5 1 0 3.149325 1.307887 -1.157612 6 1 0 3.149147 -1.308970 -1.156829 7 6 0 -0.535514 0.632764 -1.213204 8 1 0 -0.472281 1.118473 -2.205383 9 6 0 -0.535503 -0.632968 -1.213146 10 1 0 -0.472159 -1.118891 -2.205205 11 1 0 1.278046 -2.418026 -0.014366 12 1 0 1.278589 2.417869 -0.015412 13 6 0 1.129699 -0.760578 1.394222 14 1 0 0.186915 -1.160174 1.852381 15 1 0 1.990764 -1.134274 2.008072 16 6 0 1.130124 0.761048 1.393915 17 1 0 0.187741 1.161358 1.852255 18 1 0 1.991644 1.134492 2.007291 19 6 0 -1.382837 1.180334 -0.086368 20 6 0 -1.383073 -1.180192 -0.086299 21 8 0 -2.070571 0.000152 0.269919 22 8 0 -1.882967 2.236237 0.250612 23 8 0 -1.883365 -2.236030 0.250638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2125830 0.8490515 0.6615743 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 467.4989454838 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000005 0.002268 0.000009 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.537873395384E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024356631 -0.009382028 0.005539674 2 6 -0.056510017 -0.012084445 0.014870898 3 6 -0.056513800 0.012088935 0.014888716 4 6 0.024374062 0.009376330 0.005505051 5 1 0.003480691 0.001623844 -0.009445047 6 1 0.003477746 -0.001619883 -0.009441271 7 6 -0.018325117 -0.200356793 0.000210828 8 1 -0.010280433 -0.019886167 0.011505931 9 6 -0.018283646 0.200329354 0.000281475 10 1 -0.010276954 0.019875325 0.011509520 11 1 0.013705689 -0.003425794 -0.008572501 12 1 0.013708144 0.003427353 -0.008570335 13 6 0.022568773 -0.004717902 -0.013100551 14 1 0.000084127 -0.000808477 0.001402661 15 1 -0.000158965 0.002226669 -0.000664558 16 6 0.022564054 0.004714814 -0.013094394 17 1 0.000087053 0.000806668 0.001400469 18 1 -0.000156089 -0.002226170 -0.000662450 19 6 0.017941774 0.024582442 -0.045370241 20 6 0.017917773 -0.024561000 -0.045369148 21 8 0.027621914 0.000018107 0.069599135 22 8 -0.010699703 0.001088651 0.008782760 23 8 -0.010683708 -0.001089832 0.008793378 ------------------------------------------------------------------- Cartesian Forces: Max 0.200356793 RMS 0.038989771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.161248828 RMS 0.016650826 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 --- -0.05532 0.00040 0.00109 0.00833 0.00900 Eigenvalues --- 0.01146 0.01298 0.01408 0.01500 0.01711 Eigenvalues --- 0.01718 0.02074 0.02241 0.02720 0.02741 Eigenvalues --- 0.03399 0.03487 0.03751 0.03883 0.03944 Eigenvalues --- 0.04218 0.04408 0.04882 0.05105 0.05846 Eigenvalues --- 0.06486 0.06798 0.07074 0.07422 0.07885 Eigenvalues --- 0.07959 0.08950 0.10102 0.10548 0.10801 Eigenvalues --- 0.11042 0.11640 0.11985 0.18564 0.25916 Eigenvalues --- 0.27648 0.27954 0.28804 0.30426 0.32103 Eigenvalues --- 0.32125 0.32238 0.32896 0.33072 0.33671 Eigenvalues --- 0.34801 0.34882 0.36343 0.36793 0.37207 Eigenvalues --- 0.38039 0.38252 0.43310 0.59468 0.68108 Eigenvalues --- 1.12840 1.13127 1.26114 Eigenvectors required to have negative eigenvalues: R4 R8 D59 D55 A21 1 0.62019 0.62017 0.14542 -0.14541 -0.11786 A27 D58 D60 R7 R1 1 -0.11785 -0.10275 0.10274 -0.10179 -0.10179 RFO step: Lambda0=3.122801160D-03 Lambda=-8.64265465D-02. 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)= 0.03864203 RMS(Int)= 0.00175944 Iteration 2 RMS(Cart)= 0.00169701 RMS(Int)= 0.00086863 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00086863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68375 -0.01099 0.00000 -0.04913 -0.04880 2.63495 R2 2.63730 0.02810 0.00000 0.04038 0.04114 2.67843 R3 2.06999 0.00057 0.00000 0.00222 0.00222 2.07220 R4 4.32140 -0.01711 0.00000 0.08680 0.08659 4.40800 R5 2.09708 -0.00327 0.00000 -0.00637 -0.00637 2.09071 R6 2.85429 -0.00590 0.00000 -0.01793 -0.01794 2.83635 R7 2.68375 -0.01099 0.00000 -0.04913 -0.04880 2.63495 R8 4.32141 -0.01711 0.00000 0.08680 0.08660 4.40801 R9 2.09709 -0.00327 0.00000 -0.00637 -0.00637 2.09071 R10 2.85427 -0.00590 0.00000 -0.01792 -0.01793 2.83634 R11 2.06999 0.00057 0.00000 0.00222 0.00222 2.07221 R12 2.09097 -0.00083 0.00000 -0.01473 -0.01473 2.07624 R13 2.39189 0.16125 0.00000 0.11311 0.11202 2.50391 R14 2.85814 -0.00352 0.00000 -0.02477 -0.02490 2.83324 R15 2.09096 -0.00083 0.00000 -0.01473 -0.01473 2.07623 R16 2.85818 -0.00350 0.00000 -0.02478 -0.02491 2.83328 R17 2.11989 0.00034 0.00000 0.00086 0.00086 2.12074 R18 2.11944 0.00049 0.00000 0.00320 0.00320 2.12264 R19 2.87546 0.00459 0.00000 0.00198 0.00194 2.87739 R20 2.11987 0.00034 0.00000 0.00086 0.00086 2.12073 R21 2.11945 0.00049 0.00000 0.00320 0.00320 2.12265 R22 2.66763 0.02678 0.00000 0.00747 0.00777 2.67540 R23 2.29788 -0.00303 0.00000 0.00212 0.00212 2.30000 R24 2.66763 0.02676 0.00000 0.00744 0.00775 2.67538 R25 2.29787 -0.00302 0.00000 0.00213 0.00213 2.30000 A1 2.01513 0.00570 0.00000 0.01321 0.01193 2.02706 A2 2.10589 -0.00030 0.00000 0.01275 0.01332 2.11920 A3 2.16211 -0.00545 0.00000 -0.02579 -0.02521 2.13690 A4 1.80309 -0.00837 0.00000 -0.05305 -0.05210 1.75099 A5 2.01545 0.01053 0.00000 0.03326 0.03034 2.04578 A6 1.94507 0.00190 0.00000 0.05536 0.05241 1.99748 A7 1.86081 -0.01205 0.00000 -0.04203 -0.04175 1.81905 A8 1.87620 0.00244 0.00000 -0.02957 -0.02804 1.84816 A9 1.94983 0.00322 0.00000 0.01862 0.01573 1.96555 A10 1.80308 -0.00837 0.00000 -0.05305 -0.05210 1.75099 A11 2.01543 0.01053 0.00000 0.03325 0.03033 2.04576 A12 1.94510 0.00190 0.00000 0.05537 0.05241 1.99752 A13 1.86084 -0.01205 0.00000 -0.04203 -0.04175 1.81909 A14 1.87615 0.00245 0.00000 -0.02958 -0.02804 1.84811 A15 1.94982 0.00322 0.00000 0.01862 0.01573 1.96555 A16 2.01514 0.00570 0.00000 0.01321 0.01193 2.02707 A17 2.16211 -0.00545 0.00000 -0.02579 -0.02521 2.13690 A18 2.10588 -0.00031 0.00000 0.01274 0.01331 2.11919 A19 1.87387 -0.01060 0.00000 -0.05176 -0.05093 1.82294 A20 1.87060 -0.01270 0.00000 -0.01237 -0.01272 1.85788 A21 1.51633 0.01853 0.00000 0.00393 0.00421 1.52053 A22 2.02528 0.02097 0.00000 0.05731 0.05671 2.08200 A23 2.14261 0.00425 0.00000 0.00626 0.00558 2.14819 A24 1.94122 -0.02437 0.00000 -0.03032 -0.03052 1.91070 A25 1.87064 -0.01270 0.00000 -0.01239 -0.01273 1.85791 A26 1.87390 -0.01060 0.00000 -0.05174 -0.05092 1.82299 A27 1.51628 0.01852 0.00000 0.00391 0.00418 1.52047 A28 2.02541 0.02096 0.00000 0.05727 0.05667 2.08208 A29 1.94103 -0.02434 0.00000 -0.03024 -0.03044 1.91059 A30 2.14263 0.00425 0.00000 0.00624 0.00556 2.14819 A31 1.91278 -0.00142 0.00000 0.00665 0.00689 1.91967 A32 1.88318 -0.00421 0.00000 -0.01397 -0.01362 1.86955 A33 1.94169 0.00864 0.00000 0.01375 0.01268 1.95437 A34 1.87864 0.00105 0.00000 -0.00153 -0.00167 1.87698 A35 1.93534 0.00128 0.00000 0.00050 0.00093 1.93627 A36 1.91037 -0.00577 0.00000 -0.00636 -0.00629 1.90409 A37 1.94171 0.00864 0.00000 0.01375 0.01268 1.95439 A38 1.91282 -0.00142 0.00000 0.00664 0.00688 1.91970 A39 1.88311 -0.00420 0.00000 -0.01397 -0.01362 1.86949 A40 1.93535 0.00128 0.00000 0.00050 0.00093 1.93628 A41 1.91036 -0.00578 0.00000 -0.00636 -0.00629 1.90407 A42 1.87866 0.00105 0.00000 -0.00153 -0.00167 1.87699 A43 1.72976 0.03309 0.00000 0.07129 0.07084 1.80060 A44 2.42077 -0.00805 0.00000 -0.02345 -0.02521 2.39556 A45 2.04390 -0.01708 0.00000 -0.01433 -0.01502 2.02888 A46 1.72986 0.03308 0.00000 0.07126 0.07080 1.80067 A47 2.42060 -0.00803 0.00000 -0.02338 -0.02514 2.39547 A48 2.04399 -0.01709 0.00000 -0.01437 -0.01506 2.02893 A49 1.98023 -0.01082 0.00000 -0.05374 -0.05402 1.92620 D1 -1.10555 -0.01803 0.00000 -0.04295 -0.04287 -1.14842 D2 -3.12997 -0.00322 0.00000 0.02581 0.02686 -3.10311 D3 0.90407 -0.01890 0.00000 -0.08158 -0.08263 0.82144 D4 2.04655 -0.01250 0.00000 -0.05997 -0.06001 1.98654 D5 0.02214 0.00231 0.00000 0.00880 0.00971 0.03185 D6 -2.22701 -0.01337 0.00000 -0.09860 -0.09978 -2.32679 D7 0.00025 0.00000 0.00000 -0.00002 -0.00002 0.00023 D8 -3.13078 0.00570 0.00000 -0.01787 -0.01757 3.13483 D9 3.13095 -0.00570 0.00000 0.01788 0.01757 -3.13466 D10 -0.00008 0.00001 0.00000 0.00003 0.00003 -0.00005 D11 -1.18171 -0.00749 0.00000 -0.01259 -0.01326 -1.19497 D12 1.00550 0.00382 0.00000 0.01810 0.01737 1.02286 D13 2.94737 -0.01676 0.00000 -0.01324 -0.01401 2.93336 D14 0.94990 -0.00527 0.00000 -0.02076 -0.02049 0.92941 D15 3.13710 0.00603 0.00000 0.00992 0.01013 -3.13595 D16 -1.20421 -0.01455 0.00000 -0.02141 -0.02124 -1.22545 D17 3.04310 -0.00667 0.00000 -0.03699 -0.03689 3.00620 D18 -1.05289 0.00464 0.00000 -0.00630 -0.00627 -1.05915 D19 0.88899 -0.01594 0.00000 -0.03764 -0.03764 0.85134 D20 -0.86563 0.01671 0.00000 0.07651 0.07765 -0.78799 D21 -3.01226 0.01022 0.00000 0.06194 0.06278 -2.94948 D22 1.23005 0.01211 0.00000 0.06803 0.06874 1.29879 D23 1.09838 0.00909 0.00000 0.02502 0.02510 1.12348 D24 -1.04824 0.00260 0.00000 0.01046 0.01023 -1.03801 D25 -3.08912 0.00449 0.00000 0.01654 0.01619 -3.07293 D26 3.13405 -0.00223 0.00000 -0.03340 -0.03329 3.10076 D27 0.98743 -0.00872 0.00000 -0.04796 -0.04816 0.93927 D28 -1.05345 -0.00684 0.00000 -0.04188 -0.04220 -1.09565 D29 1.10525 0.01804 0.00000 0.04299 0.04291 1.14816 D30 -2.04653 0.01250 0.00000 0.05996 0.06001 -1.98652 D31 3.12970 0.00323 0.00000 -0.02577 -0.02681 3.10289 D32 -0.02208 -0.00231 0.00000 -0.00880 -0.00972 -0.03180 D33 -0.90432 0.01891 0.00000 0.08163 0.08268 -0.82165 D34 2.22708 0.01337 0.00000 0.09860 0.09978 2.32686 D35 -1.00593 -0.00381 0.00000 -0.01806 -0.01733 -1.02326 D36 1.18147 0.00748 0.00000 0.01257 0.01324 1.19471 D37 -2.94759 0.01675 0.00000 0.01319 0.01396 -2.93363 D38 -3.13753 -0.00602 0.00000 -0.00988 -0.01009 3.13556 D39 -0.95013 0.00527 0.00000 0.02075 0.02048 -0.92965 D40 1.20399 0.01454 0.00000 0.02137 0.02120 1.22519 D41 1.05247 -0.00463 0.00000 0.00634 0.00631 1.05878 D42 -3.04331 0.00666 0.00000 0.03697 0.03688 -3.00643 D43 -0.88919 0.01593 0.00000 0.03759 0.03760 -0.85159 D44 3.01184 -0.01022 0.00000 -0.06194 -0.06278 2.94906 D45 -1.23048 -0.01211 0.00000 -0.06803 -0.06873 -1.29921 D46 0.86526 -0.01671 0.00000 -0.07651 -0.07765 0.78761 D47 1.04784 -0.00260 0.00000 -0.01045 -0.01023 1.03761 D48 3.08871 -0.00449 0.00000 -0.01654 -0.01619 3.07252 D49 -1.09874 -0.00909 0.00000 -0.02502 -0.02510 -1.12384 D50 -0.98784 0.00872 0.00000 0.04796 0.04816 -0.93968 D51 1.05303 0.00684 0.00000 0.04188 0.04220 1.09523 D52 -3.13442 0.00223 0.00000 0.03340 0.03329 -3.10113 D53 0.00026 0.00000 0.00000 -0.00002 -0.00002 0.00023 D54 -2.09282 0.00965 0.00000 0.03901 0.03976 -2.05306 D55 1.62991 0.00752 0.00000 -0.01074 -0.01012 1.61979 D56 2.09318 -0.00965 0.00000 -0.03904 -0.03979 2.05339 D57 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D58 -2.56035 -0.00212 0.00000 -0.04975 -0.04989 -2.61024 D59 -1.62949 -0.00754 0.00000 0.01068 0.01007 -1.61942 D60 2.56062 0.00212 0.00000 0.04971 0.04985 2.61047 D61 0.00016 -0.00001 0.00000 -0.00003 -0.00003 0.00014 D62 -2.11458 0.01497 0.00000 0.04066 0.04200 -2.07258 D63 1.51840 -0.00546 0.00000 -0.05337 -0.05252 1.46587 D64 2.27170 0.01477 0.00000 0.09917 0.09953 2.37123 D65 -0.37851 -0.00566 0.00000 0.00513 0.00501 -0.37350 D66 -0.24316 0.00700 0.00000 0.02698 0.02822 -0.21494 D67 -2.89336 -0.01343 0.00000 -0.06705 -0.06630 -2.95966 D68 2.11435 -0.01497 0.00000 -0.04064 -0.04198 2.07237 D69 -1.51851 0.00546 0.00000 0.05335 0.05250 -1.46600 D70 0.24291 -0.00699 0.00000 -0.02694 -0.02819 0.21472 D71 2.89324 0.01343 0.00000 0.06705 0.06630 2.95953 D72 -2.27192 -0.01477 0.00000 -0.09915 -0.09952 -2.37144 D73 0.37841 0.00565 0.00000 -0.00516 -0.00503 0.37337 D74 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D75 2.13395 0.00510 0.00000 0.01843 0.01853 2.15247 D76 -2.07918 0.00356 0.00000 0.01286 0.01311 -2.06606 D77 -2.13328 -0.00510 0.00000 -0.01844 -0.01854 -2.15181 D78 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00036 D79 2.07043 -0.00154 0.00000 -0.00558 -0.00542 2.06501 D80 2.07986 -0.00356 0.00000 -0.01287 -0.01313 2.06674 D81 -2.06968 0.00154 0.00000 0.00556 0.00540 -2.06427 D82 0.00038 0.00000 0.00000 -0.00001 -0.00001 0.00038 D83 0.42130 -0.01210 0.00000 -0.06181 -0.06156 0.35975 D84 -3.07770 0.00200 0.00000 -0.00342 -0.00099 -3.07869 D85 -0.42125 0.01211 0.00000 0.06181 0.06156 -0.35968 D86 3.07776 -0.00200 0.00000 0.00339 0.00097 3.07873 Item Value Threshold Converged? Maximum Force 0.161249 0.000450 NO RMS Force 0.016651 0.000300 NO Maximum Displacement 0.153816 0.001800 NO RMS Displacement 0.038162 0.001200 NO Predicted change in Energy=-4.810683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.263771 -0.708433 -0.670550 2 6 0 -1.228426 -1.323019 0.032709 3 6 0 -1.228211 1.323061 0.033270 4 6 0 -2.263737 0.708933 -0.670121 5 1 0 -3.025802 -1.296395 -1.195962 6 1 0 -3.025715 1.297248 -1.195220 7 6 0 0.601172 -0.662383 -1.254616 8 1 0 0.476220 -1.199847 -2.204702 9 6 0 0.601127 0.662628 -1.254545 10 1 0 0.476048 1.200267 -2.204508 11 1 0 -1.189423 2.428568 0.013905 12 1 0 -1.189784 -2.428521 0.012886 13 6 0 -0.989800 0.761046 1.404429 14 1 0 -0.028060 1.161825 1.821415 15 1 0 -1.823092 1.128598 2.061871 16 6 0 -0.990163 -0.761604 1.404143 17 1 0 -0.028772 -1.163002 1.821322 18 1 0 -1.823885 -1.128987 2.061142 19 6 0 1.470081 -1.162266 -0.139726 20 6 0 1.470195 1.162308 -0.139664 21 8 0 2.164867 -0.000018 0.273587 22 8 0 1.939511 -2.226235 0.219376 23 8 0 1.939704 2.226247 0.219424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394356 0.000000 3 C 2.386360 2.646080 0.000000 4 C 1.417366 2.386351 1.394355 0.000000 5 H 1.096562 2.177361 3.406449 2.208754 0.000000 6 H 2.208754 3.406444 2.177355 1.096564 2.593644 7 C 2.924235 2.332612 2.991200 3.229527 3.682438 8 H 3.178468 2.815492 3.778712 3.675016 3.645687 9 C 3.229318 2.991167 2.332620 2.924233 4.122598 10 H 3.674611 3.778538 2.815533 3.178391 4.417402 11 H 3.385776 3.751838 1.106357 2.139903 4.325670 12 H 2.139915 1.106355 3.751834 3.385778 2.472647 13 C 2.843925 2.506370 1.500925 2.435034 3.891067 14 H 3.834861 3.288587 2.159588 3.378034 4.912624 15 H 3.321898 3.237523 2.122951 2.798941 4.235633 16 C 2.435007 1.500929 2.506349 2.843773 3.345202 17 H 3.378058 2.159609 3.288813 3.834905 4.254878 18 H 2.798661 2.122913 3.237225 3.321328 3.475824 19 C 3.798604 2.708786 3.672541 4.210000 4.620237 20 C 4.209989 3.672754 2.708715 3.798576 5.232110 21 O 4.583239 3.650040 3.649831 4.583200 5.548262 22 O 4.556673 3.299465 4.760944 5.203240 5.246152 23 O 5.203230 4.761219 3.299407 4.556583 6.250486 6 7 8 9 10 6 H 0.000000 7 C 4.122862 0.000000 8 H 4.417928 1.098701 0.000000 9 C 3.682424 1.325010 2.094567 0.000000 10 H 3.645602 2.094616 2.400114 1.098695 0.000000 11 H 2.472617 3.790693 4.567491 2.816661 3.033788 12 H 4.325682 2.816617 3.033629 3.790639 4.567268 13 C 3.345241 3.409966 4.361209 3.100141 3.919956 14 H 4.254922 3.631203 4.694828 3.179088 4.057543 15 H 3.476117 4.481491 5.377000 4.134317 4.846975 16 C 3.890891 3.100193 3.919962 3.410170 4.361316 17 H 4.912639 3.179441 4.057738 3.631894 4.695443 18 H 4.234962 4.134353 4.846950 4.481556 5.376884 19 C 5.232156 1.499289 2.292007 2.308276 3.291350 20 C 4.620131 2.308206 3.291222 1.499306 2.292018 21 O 5.548192 2.284572 3.230020 2.284637 3.230131 22 O 6.250558 2.531686 3.011784 3.508453 4.444980 23 O 5.245917 3.508368 4.444805 2.531655 3.011705 11 12 13 14 15 11 H 0.000000 12 H 4.857090 0.000000 13 C 2.180376 3.485646 0.000000 14 H 2.494092 4.184611 1.122250 0.000000 15 H 2.507115 4.153615 1.123254 1.811370 0.000000 16 C 3.485637 2.180381 1.522650 2.190739 2.167773 17 H 4.184883 2.493978 2.190739 2.324828 2.920425 18 H 4.153302 2.507235 2.167763 2.920664 2.257585 19 C 4.471091 2.949844 3.483470 3.389971 4.576033 20 C 2.949671 4.471333 2.932032 2.467914 3.961519 21 O 4.149304 4.149612 3.436560 2.924822 4.513928 22 O 5.612454 3.142618 4.348455 4.232826 5.367203 23 O 3.142389 5.612774 3.483252 2.751630 4.331060 16 17 18 19 20 16 C 0.000000 17 H 1.122244 0.000000 18 H 1.123258 1.811381 0.000000 19 C 2.932041 2.468252 3.961709 0.000000 20 C 3.483984 3.391082 4.576521 2.324574 0.000000 21 O 3.436915 2.925759 4.514429 1.415759 1.415750 22 O 3.483074 2.751514 4.331190 1.217107 3.439679 23 O 4.349131 4.234146 5.367879 3.439703 1.217107 21 22 23 21 O 0.000000 22 O 2.238251 0.000000 23 O 2.238278 4.452482 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.346060 0.708301 -0.680639 2 6 0 1.316476 1.322950 0.030972 3 6 0 1.316097 -1.323130 0.031525 4 6 0 2.345940 -0.709065 -0.680215 5 1 0 3.103855 1.296218 -1.212194 6 1 0 3.103610 -1.297425 -1.211461 7 6 0 -0.523515 0.662435 -1.241518 8 1 0 -0.406215 1.199895 -2.192581 9 6 0 -0.523553 -0.662575 -1.241452 10 1 0 -0.406194 -1.200219 -2.192398 11 1 0 1.277084 -2.428635 0.012469 12 1 0 1.277744 2.428455 0.011467 13 6 0 1.088818 -0.761106 1.404569 14 1 0 0.130456 -1.161826 1.829317 15 1 0 1.927376 -1.128714 2.055250 16 6 0 1.089275 0.761544 1.404286 17 1 0 0.131314 1.163001 1.829227 18 1 0 1.928306 1.128871 2.054523 19 6 0 -1.383348 1.162368 -0.119636 20 6 0 -1.383608 -1.162206 -0.119583 21 8 0 -2.074842 0.000162 0.299277 22 8 0 -1.849791 2.226365 0.243254 23 8 0 -1.850265 -2.226117 0.243286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2033967 0.8568742 0.6687278 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 467.6113503236 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000003 0.003579 0.000008 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.366882668192E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014377014 0.002143795 0.003256178 2 6 -0.046678967 -0.014062773 0.015419276 3 6 -0.046681053 0.014065852 0.015437424 4 6 0.014392793 -0.002148268 0.003222601 5 1 0.004476387 0.001828792 -0.008778681 6 1 0.004473138 -0.001825453 -0.008775802 7 6 -0.005794472 -0.080273117 -0.000436577 8 1 -0.010016882 -0.013491480 0.009746827 9 6 -0.005761110 0.080261056 -0.000399003 10 1 -0.010013703 0.013484176 0.009747600 11 1 0.011496028 -0.001667150 -0.007164947 12 1 0.011497852 0.001668525 -0.007164419 13 6 0.018761572 -0.005655069 -0.009629612 14 1 0.000014884 -0.001026023 0.001233968 15 1 0.000301292 0.001989385 -0.000028377 16 6 0.018758591 0.005652599 -0.009621578 17 1 0.000017251 0.001025093 0.001231346 18 1 0.000303340 -0.001989748 -0.000026050 19 6 0.020868247 0.015040319 -0.031814529 20 6 0.020847973 -0.015024325 -0.031813734 21 8 0.001200400 0.000005386 0.042034199 22 8 -0.008424585 -0.000935074 0.007159600 23 8 -0.008415989 0.000933501 0.007164292 ------------------------------------------------------------------- Cartesian Forces: Max 0.080273117 RMS 0.019516443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067514812 RMS 0.008137467 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 --- -0.05207 0.00040 0.00109 0.00825 0.00899 Eigenvalues --- 0.01146 0.01298 0.01458 0.01494 0.01704 Eigenvalues --- 0.01714 0.02067 0.02241 0.02707 0.02727 Eigenvalues --- 0.03392 0.03490 0.03734 0.03878 0.03930 Eigenvalues --- 0.04209 0.04373 0.04897 0.05082 0.05625 Eigenvalues --- 0.06481 0.06788 0.07068 0.07318 0.07813 Eigenvalues --- 0.07919 0.08742 0.10003 0.10533 0.10704 Eigenvalues --- 0.10816 0.11376 0.11938 0.18505 0.25800 Eigenvalues --- 0.27596 0.27908 0.28765 0.29965 0.32093 Eigenvalues --- 0.32125 0.32237 0.32809 0.33056 0.33665 Eigenvalues --- 0.34660 0.34850 0.36333 0.36789 0.37125 Eigenvalues --- 0.38026 0.38250 0.43285 0.59344 0.67935 Eigenvalues --- 1.12835 1.12938 1.23564 Eigenvectors required to have negative eigenvalues: R4 R8 D59 D55 A21 1 0.61959 0.61955 0.14876 -0.14874 -0.12359 A27 R1 R7 D58 D60 1 -0.12358 -0.10057 -0.10057 -0.09934 0.09934 RFO step: Lambda0=8.855462102D-04 Lambda=-4.93274708D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.869 Iteration 1 RMS(Cart)= 0.04637795 RMS(Int)= 0.00248227 Iteration 2 RMS(Cart)= 0.00254555 RMS(Int)= 0.00126696 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00126696 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63495 -0.00498 0.00000 -0.03683 -0.03629 2.59866 R2 2.67843 0.01016 0.00000 0.02912 0.03029 2.70873 R3 2.07220 0.00011 0.00000 0.00175 0.00175 2.07395 R4 4.40800 -0.00764 0.00000 0.07438 0.07402 4.48202 R5 2.09071 -0.00114 0.00000 -0.00523 -0.00523 2.08547 R6 2.83635 -0.00223 0.00000 -0.01413 -0.01408 2.82227 R7 2.63495 -0.00498 0.00000 -0.03682 -0.03629 2.59866 R8 4.40801 -0.00764 0.00000 0.07440 0.07404 4.48205 R9 2.09071 -0.00114 0.00000 -0.00523 -0.00523 2.08548 R10 2.83634 -0.00223 0.00000 -0.01412 -0.01407 2.82227 R11 2.07221 0.00011 0.00000 0.00175 0.00175 2.07395 R12 2.07624 -0.00069 0.00000 -0.01037 -0.01037 2.06588 R13 2.50391 0.06751 0.00000 0.07954 0.07813 2.58204 R14 2.83324 -0.00115 0.00000 -0.01411 -0.01414 2.81911 R15 2.07623 -0.00069 0.00000 -0.01036 -0.01036 2.06587 R16 2.83328 -0.00114 0.00000 -0.01412 -0.01415 2.81912 R17 2.12074 0.00010 0.00000 0.00047 0.00047 2.12122 R18 2.12264 0.00041 0.00000 0.00335 0.00335 2.12600 R19 2.87739 0.00181 0.00000 0.00300 0.00314 2.88053 R20 2.12073 0.00011 0.00000 0.00048 0.00048 2.12121 R21 2.12265 0.00041 0.00000 0.00335 0.00335 2.12600 R22 2.67540 0.00963 0.00000 -0.00120 -0.00112 2.67428 R23 2.30000 -0.00032 0.00000 0.00243 0.00243 2.30243 R24 2.67538 0.00963 0.00000 -0.00119 -0.00111 2.67427 R25 2.30000 -0.00032 0.00000 0.00243 0.00243 2.30243 A1 2.02706 0.00302 0.00000 0.01797 0.01657 2.04363 A2 2.11920 0.00074 0.00000 0.00877 0.00917 2.12838 A3 2.13690 -0.00375 0.00000 -0.02695 -0.02651 2.11039 A4 1.75099 -0.00741 0.00000 -0.07000 -0.06852 1.68247 A5 2.04578 0.00580 0.00000 0.03656 0.03191 2.07769 A6 1.99748 0.00379 0.00000 0.05364 0.04852 2.04600 A7 1.81905 -0.00692 0.00000 -0.04755 -0.04700 1.77206 A8 1.84816 -0.00095 0.00000 -0.03755 -0.03543 1.81273 A9 1.96555 0.00198 0.00000 0.02644 0.02249 1.98804 A10 1.75099 -0.00741 0.00000 -0.07001 -0.06853 1.68246 A11 2.04576 0.00580 0.00000 0.03656 0.03191 2.07767 A12 1.99752 0.00379 0.00000 0.05364 0.04852 2.04604 A13 1.81909 -0.00692 0.00000 -0.04754 -0.04699 1.77210 A14 1.84811 -0.00095 0.00000 -0.03755 -0.03543 1.81268 A15 1.96555 0.00198 0.00000 0.02644 0.02248 1.98803 A16 2.02707 0.00302 0.00000 0.01796 0.01656 2.04364 A17 2.13690 -0.00375 0.00000 -0.02695 -0.02651 2.11039 A18 2.11919 0.00073 0.00000 0.00876 0.00917 2.12836 A19 1.82294 -0.00834 0.00000 -0.08625 -0.08496 1.73798 A20 1.85788 -0.00510 0.00000 -0.00472 -0.00519 1.85270 A21 1.52053 0.00899 0.00000 0.02719 0.02791 1.54845 A22 2.08200 0.01178 0.00000 0.06534 0.06419 2.14619 A23 2.14819 0.00138 0.00000 -0.00698 -0.00782 2.14037 A24 1.91070 -0.01127 0.00000 -0.02316 -0.02327 1.88743 A25 1.85791 -0.00510 0.00000 -0.00475 -0.00522 1.85269 A26 1.82299 -0.00833 0.00000 -0.08623 -0.08493 1.73805 A27 1.52047 0.00898 0.00000 0.02716 0.02789 1.54836 A28 2.08208 0.01177 0.00000 0.06531 0.06416 2.14624 A29 1.91059 -0.01125 0.00000 -0.02309 -0.02320 1.88739 A30 2.14819 0.00138 0.00000 -0.00699 -0.00782 2.14036 A31 1.91967 0.00000 0.00000 0.00755 0.00781 1.92748 A32 1.86955 -0.00220 0.00000 -0.01284 -0.01247 1.85708 A33 1.95437 0.00378 0.00000 0.01696 0.01585 1.97022 A34 1.87698 0.00017 0.00000 -0.00409 -0.00424 1.87273 A35 1.93627 0.00065 0.00000 -0.00328 -0.00287 1.93341 A36 1.90409 -0.00269 0.00000 -0.00564 -0.00555 1.89854 A37 1.95439 0.00379 0.00000 0.01696 0.01584 1.97023 A38 1.91970 0.00000 0.00000 0.00754 0.00781 1.92751 A39 1.86949 -0.00220 0.00000 -0.01283 -0.01246 1.85703 A40 1.93628 0.00065 0.00000 -0.00328 -0.00286 1.93342 A41 1.90407 -0.00269 0.00000 -0.00563 -0.00555 1.89852 A42 1.87699 0.00017 0.00000 -0.00409 -0.00424 1.87275 A43 1.80060 0.01652 0.00000 0.05796 0.05646 1.85706 A44 2.39556 -0.00411 0.00000 -0.02297 -0.02529 2.37027 A45 2.02888 -0.00776 0.00000 0.00032 -0.00103 2.02785 A46 1.80067 0.01651 0.00000 0.05793 0.05643 1.85710 A47 2.39547 -0.00410 0.00000 -0.02292 -0.02524 2.37022 A48 2.02893 -0.00776 0.00000 0.00029 -0.00106 2.02787 A49 1.92620 -0.00604 0.00000 -0.03368 -0.03459 1.89161 D1 -1.14842 -0.00940 0.00000 -0.04146 -0.04155 -1.18997 D2 -3.10311 0.00118 0.00000 0.04455 0.04565 -3.05746 D3 0.82144 -0.01326 0.00000 -0.10425 -0.10555 0.71588 D4 1.98654 -0.00836 0.00000 -0.07705 -0.07726 1.90928 D5 0.03185 0.00222 0.00000 0.00897 0.00994 0.04179 D6 -2.32679 -0.01222 0.00000 -0.13984 -0.14127 -2.46806 D7 0.00023 0.00000 0.00000 -0.00004 -0.00004 0.00019 D8 3.13483 0.00107 0.00000 -0.03579 -0.03514 3.09970 D9 -3.13466 -0.00107 0.00000 0.03580 0.03514 -3.09952 D10 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D11 -1.19497 -0.00434 0.00000 -0.01178 -0.01300 -1.20797 D12 1.02286 0.00203 0.00000 0.01385 0.01306 1.03592 D13 2.93336 -0.00733 0.00000 -0.00254 -0.00327 2.93010 D14 0.92941 -0.00359 0.00000 -0.01808 -0.01803 0.91137 D15 -3.13595 0.00278 0.00000 0.00755 0.00803 -3.12792 D16 -1.22545 -0.00658 0.00000 -0.00883 -0.00829 -1.23374 D17 3.00620 -0.00499 0.00000 -0.02711 -0.02754 2.97866 D18 -1.05915 0.00138 0.00000 -0.00148 -0.00148 -1.06063 D19 0.85134 -0.00799 0.00000 -0.01786 -0.01780 0.83354 D20 -0.78799 0.01235 0.00000 0.09945 0.10076 -0.68723 D21 -2.94948 0.00882 0.00000 0.08616 0.08713 -2.86235 D22 1.29879 0.00985 0.00000 0.09424 0.09510 1.39388 D23 1.12348 0.00471 0.00000 0.01894 0.01902 1.14251 D24 -1.03801 0.00119 0.00000 0.00565 0.00540 -1.03261 D25 -3.07293 0.00222 0.00000 0.01373 0.01336 -3.05957 D26 3.10076 -0.00309 0.00000 -0.04627 -0.04627 3.05449 D27 0.93927 -0.00661 0.00000 -0.05956 -0.05990 0.87937 D28 -1.09565 -0.00558 0.00000 -0.05148 -0.05193 -1.14758 D29 1.14816 0.00940 0.00000 0.04152 0.04161 1.18977 D30 -1.98652 0.00836 0.00000 0.07704 0.07725 -1.90927 D31 3.10289 -0.00118 0.00000 -0.04449 -0.04559 3.05730 D32 -0.03180 -0.00222 0.00000 -0.00897 -0.00995 -0.04174 D33 -0.82165 0.01326 0.00000 0.10431 0.10562 -0.71603 D34 2.32686 0.01222 0.00000 0.13984 0.14126 2.46812 D35 -1.02326 -0.00203 0.00000 -0.01382 -0.01303 -1.03629 D36 1.19471 0.00433 0.00000 0.01176 0.01298 1.20769 D37 -2.93363 0.00733 0.00000 0.00251 0.00324 -2.93040 D38 3.13556 -0.00278 0.00000 -0.00752 -0.00800 3.12756 D39 -0.92965 0.00358 0.00000 0.01806 0.01801 -0.91164 D40 1.22519 0.00658 0.00000 0.00881 0.00827 1.23346 D41 1.05878 -0.00137 0.00000 0.00151 0.00151 1.06029 D42 -3.00643 0.00499 0.00000 0.02708 0.02752 -2.97891 D43 -0.85159 0.00798 0.00000 0.01784 0.01777 -0.83382 D44 2.94906 -0.00882 0.00000 -0.08616 -0.08713 2.86193 D45 -1.29921 -0.00985 0.00000 -0.09424 -0.09509 -1.39430 D46 0.78761 -0.01235 0.00000 -0.09945 -0.10076 0.68685 D47 1.03761 -0.00119 0.00000 -0.00564 -0.00538 1.03222 D48 3.07252 -0.00222 0.00000 -0.01372 -0.01335 3.05917 D49 -1.12384 -0.00471 0.00000 -0.01894 -0.01902 -1.14286 D50 -0.93968 0.00661 0.00000 0.05957 0.05990 -0.87978 D51 1.09523 0.00559 0.00000 0.05149 0.05194 1.14717 D52 -3.10113 0.00309 0.00000 0.04627 0.04627 -3.05486 D53 0.00023 0.00000 0.00000 -0.00002 -0.00002 0.00021 D54 -2.05306 0.00753 0.00000 0.07545 0.07701 -1.97605 D55 1.61979 0.00453 0.00000 0.02104 0.02157 1.64137 D56 2.05339 -0.00753 0.00000 -0.07548 -0.07703 1.97636 D57 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00010 D58 -2.61024 -0.00300 0.00000 -0.05442 -0.05544 -2.66567 D59 -1.61942 -0.00454 0.00000 -0.02110 -0.02163 -1.64105 D60 2.61047 0.00299 0.00000 0.05437 0.05540 2.66587 D61 0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00010 D62 -2.07258 0.00852 0.00000 0.04288 0.04489 -2.02770 D63 1.46587 -0.00660 0.00000 -0.07966 -0.07796 1.38791 D64 2.37123 0.01240 0.00000 0.12929 0.12908 2.50031 D65 -0.37350 -0.00272 0.00000 0.00676 0.00623 -0.36727 D66 -0.21494 0.00570 0.00000 0.04628 0.04755 -0.16739 D67 -2.95966 -0.00943 0.00000 -0.07625 -0.07530 -3.03497 D68 2.07237 -0.00851 0.00000 -0.04287 -0.04488 2.02749 D69 -1.46600 0.00660 0.00000 0.07963 0.07793 -1.38807 D70 0.21472 -0.00569 0.00000 -0.04623 -0.04750 0.16723 D71 2.95953 0.00943 0.00000 0.07626 0.07531 3.03485 D72 -2.37144 -0.01239 0.00000 -0.12927 -0.12905 -2.50049 D73 0.37337 0.00272 0.00000 -0.00677 -0.00624 0.36713 D74 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00029 D75 2.15247 0.00322 0.00000 0.01964 0.01971 2.17219 D76 -2.06606 0.00215 0.00000 0.00916 0.00942 -2.05664 D77 -2.15181 -0.00322 0.00000 -0.01966 -0.01974 -2.17155 D78 0.00036 0.00000 0.00000 -0.00002 -0.00002 0.00034 D79 2.06501 -0.00106 0.00000 -0.01049 -0.01031 2.05470 D80 2.06674 -0.00215 0.00000 -0.00919 -0.00945 2.05729 D81 -2.06427 0.00106 0.00000 0.01046 0.01027 -2.05400 D82 0.00038 0.00000 0.00000 -0.00001 -0.00001 0.00036 D83 0.35975 -0.00995 0.00000 -0.08577 -0.08584 0.27391 D84 -3.07869 0.00090 0.00000 -0.00398 -0.00078 -3.07947 D85 -0.35968 0.00995 0.00000 0.08576 0.08583 -0.27386 D86 3.07873 -0.00090 0.00000 0.00397 0.00077 3.07950 Item Value Threshold Converged? Maximum Force 0.067515 0.000450 NO RMS Force 0.008137 0.000300 NO Maximum Displacement 0.202546 0.001800 NO RMS Displacement 0.045977 0.001200 NO Predicted change in Energy=-3.201454D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234942 -0.716445 -0.689309 2 6 0 -1.273824 -1.342943 0.068840 3 6 0 -1.273592 1.342972 0.069407 4 6 0 -2.234894 0.716951 -0.688907 5 1 0 -2.949077 -1.280128 -1.303108 6 1 0 -2.948984 1.281026 -1.302403 7 6 0 0.579513 -0.683057 -1.255939 8 1 0 0.383610 -1.277894 -2.151991 9 6 0 0.579497 0.683299 -1.255858 10 1 0 0.383502 1.278284 -2.151788 11 1 0 -1.192541 2.442879 0.030150 12 1 0 -1.192915 -2.442842 0.029124 13 6 0 -0.977470 0.761867 1.412951 14 1 0 -0.004313 1.159738 1.806233 15 1 0 -1.789842 1.124082 2.101820 16 6 0 -0.977827 -0.762445 1.412674 17 1 0 -0.004998 -1.160920 1.806144 18 1 0 -1.790624 -1.124515 2.101126 19 6 0 1.483081 -1.147614 -0.163582 20 6 0 1.483180 1.147691 -0.163516 21 8 0 2.165044 0.000000 0.306107 22 8 0 1.914255 -2.222152 0.215806 23 8 0 1.914448 2.222187 0.215885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375150 0.000000 3 C 2.396047 2.685915 0.000000 4 C 1.433397 2.396039 1.375152 0.000000 5 H 1.097487 2.166255 3.401720 2.208082 0.000000 6 H 2.208083 3.401717 2.166249 1.097488 2.561154 7 C 2.871122 2.371781 3.048825 3.194126 3.579059 8 H 3.051473 2.771897 3.814429 3.602304 3.439101 9 C 3.193952 3.048816 2.371800 2.871126 4.038331 10 H 3.601950 3.814283 2.771976 3.051412 4.286236 11 H 3.403755 3.786892 1.103588 2.140647 4.327098 12 H 2.140657 1.103585 3.786887 3.403760 2.492158 13 C 2.861143 2.514893 1.493480 2.449681 3.928607 14 H 3.837121 3.300546 2.158983 3.375985 4.928751 15 H 3.372841 3.238132 2.108348 2.855168 4.326383 16 C 2.449651 1.493481 2.514880 2.861027 3.395482 17 H 3.376017 2.158999 3.300767 3.837201 4.283604 18 H 2.854902 2.108312 3.237853 3.372337 3.599311 19 C 3.779681 2.773571 3.722439 4.192363 4.578220 20 C 4.192361 3.722676 2.773478 3.779635 5.180529 21 O 4.567715 3.699406 3.699165 4.567661 5.512035 22 O 4.505799 3.310355 4.784758 5.164520 5.181362 23 O 5.164531 4.785066 3.310299 4.505710 6.182834 6 7 8 9 10 6 H 0.000000 7 C 4.038573 0.000000 8 H 4.286730 1.093215 0.000000 9 C 3.579053 1.366357 2.165111 0.000000 10 H 3.439030 2.165139 2.556179 1.093211 0.000000 11 H 2.492126 3.816501 4.592401 2.808924 2.932754 12 H 4.327115 2.808866 2.932541 3.816461 4.592194 13 C 3.395517 3.411008 4.326890 3.090770 3.850493 14 H 4.283621 3.621277 4.664770 3.153448 3.978741 15 H 3.599580 4.489337 5.346803 4.133046 4.779162 16 C 3.928470 3.090810 3.850460 3.411231 4.327029 17 H 4.928814 3.153785 3.978886 3.621966 4.665391 18 H 4.325786 4.133076 4.779103 4.489433 5.346732 19 C 5.180579 1.491808 2.275869 2.315550 3.323705 20 C 4.578091 2.315522 3.323635 1.491816 2.275867 21 O 5.511951 2.328189 3.293746 2.328216 3.293804 22 O 6.182904 2.513241 2.973375 3.519804 4.494636 23 O 5.181115 3.519768 4.494538 2.513225 2.973319 11 12 13 14 15 11 H 0.000000 12 H 4.885720 0.000000 13 C 2.187280 3.497363 0.000000 14 H 2.492550 4.189209 1.122500 0.000000 15 H 2.527412 4.168374 1.125029 1.810182 0.000000 16 C 3.497366 2.187284 1.524311 2.190297 2.166397 17 H 4.189484 2.492443 2.190299 2.320658 2.914503 18 H 4.168086 2.527535 2.166389 2.914734 2.248597 19 C 4.481977 2.979211 3.490828 3.378814 4.583086 20 C 2.979009 4.482244 2.947695 2.468338 3.980575 21 O 4.161392 4.161740 3.417739 2.881229 4.486566 22 O 5.607955 3.120586 4.324303 4.200897 5.336166 23 O 3.120349 5.608304 3.453794 2.709179 4.299343 16 17 18 19 20 16 C 0.000000 17 H 1.122496 0.000000 18 H 1.125033 1.810193 0.000000 19 C 2.947712 2.468679 3.980776 0.000000 20 C 3.491353 3.379929 4.583591 2.295305 0.000000 21 O 3.418106 2.882174 4.487085 1.415168 1.415161 22 O 3.453603 2.709044 4.299461 1.218391 3.418413 23 O 4.324995 4.202215 5.336863 3.418426 1.218392 21 22 23 21 O 0.000000 22 O 2.238081 0.000000 23 O 2.238092 4.444339 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.315870 0.716279 -0.688066 2 6 0 1.356669 1.342851 0.072447 3 6 0 1.356222 -1.343065 0.072998 4 6 0 2.315707 -0.717117 -0.687673 5 1 0 3.028539 1.279908 -1.303616 6 1 0 3.028240 -1.281245 -1.302926 7 6 0 -0.499972 0.683123 -1.247776 8 1 0 -0.306225 1.277949 -2.144304 9 6 0 -0.500067 -0.683234 -1.247703 10 1 0 -0.306323 -1.278229 -2.144116 11 1 0 1.274985 -2.442965 0.033934 12 1 0 1.275752 2.442756 0.032936 13 6 0 1.063450 -0.761944 1.417269 14 1 0 0.091231 -1.159738 1.812941 15 1 0 1.877484 -1.124229 2.104138 16 6 0 1.063930 0.762368 1.417001 17 1 0 0.092104 1.160919 1.812864 18 1 0 1.878446 1.124368 2.103454 19 6 0 -1.400814 1.147746 -0.153198 20 6 0 -1.401099 -1.147559 -0.153146 21 8 0 -2.081713 0.000184 0.318159 22 8 0 -1.830967 2.222316 0.227255 23 8 0 -1.831520 -2.222023 0.227309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1938314 0.8607656 0.6718284 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 467.4884724308 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.003155 0.000008 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.297572523365E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006887803 0.008903300 0.000674469 2 6 -0.035195827 -0.012333572 0.014285020 3 6 -0.035198991 0.012333064 0.014298541 4 6 0.006902717 -0.008904325 0.000649033 5 1 0.004570399 0.001633246 -0.006694245 6 1 0.004567481 -0.001631001 -0.006692402 7 6 0.003500741 -0.009805659 -0.002620394 8 1 -0.009218981 -0.007677401 0.007643284 9 6 0.003519465 0.009802601 -0.002607508 10 1 -0.009216552 0.007673030 0.007642576 11 1 0.008403855 -0.000766382 -0.004946691 12 1 0.008404901 0.000767280 -0.004946732 13 6 0.013435336 -0.005592557 -0.006492547 14 1 0.000117392 -0.000940368 0.000594693 15 1 0.000711865 0.001498976 0.000486890 16 6 0.013433315 0.005591496 -0.006485428 17 1 0.000119258 0.000940303 0.000592200 18 1 0.000713447 -0.001499850 0.000489181 19 6 0.016591367 0.005134498 -0.018736361 20 6 0.016579074 -0.005126204 -0.018734732 21 8 -0.009357684 0.000000823 0.021355529 22 8 -0.005137120 -0.000606942 0.005122001 23 8 -0.005133263 0.000605644 0.005123625 ------------------------------------------------------------------- Cartesian Forces: Max 0.035198991 RMS 0.009984609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011972089 RMS 0.003587513 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 --- -0.05210 0.00040 0.00109 0.00816 0.00897 Eigenvalues --- 0.01145 0.01262 0.01480 0.01541 0.01678 Eigenvalues --- 0.01704 0.02052 0.02234 0.02689 0.02703 Eigenvalues --- 0.03348 0.03376 0.03690 0.03868 0.03911 Eigenvalues --- 0.04191 0.04322 0.04536 0.05035 0.05370 Eigenvalues --- 0.06470 0.06775 0.07045 0.07101 0.07726 Eigenvalues --- 0.07843 0.08358 0.09861 0.10471 0.10569 Eigenvalues --- 0.10605 0.10966 0.11846 0.18387 0.25540 Eigenvalues --- 0.27525 0.27811 0.28702 0.29757 0.32089 Eigenvalues --- 0.32125 0.32234 0.32787 0.33031 0.33654 Eigenvalues --- 0.34606 0.34799 0.36320 0.36783 0.36997 Eigenvalues --- 0.37966 0.38246 0.43198 0.59126 0.67598 Eigenvalues --- 1.12828 1.12914 1.23331 Eigenvectors required to have negative eigenvalues: R4 R8 D59 D55 A21 1 0.61832 0.61827 0.14995 -0.14993 -0.12625 A27 D58 D60 R1 R7 1 -0.12625 -0.10209 0.10208 -0.09939 -0.09939 RFO step: Lambda0=4.414047443D-07 Lambda=-2.81661953D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.05898744 RMS(Int)= 0.00321025 Iteration 2 RMS(Cart)= 0.00347576 RMS(Int)= 0.00144121 Iteration 3 RMS(Cart)= 0.00000671 RMS(Int)= 0.00144119 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00144119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59866 -0.00079 0.00000 -0.01002 -0.00947 2.58919 R2 2.70873 -0.00199 0.00000 0.00436 0.00551 2.71424 R3 2.07395 -0.00007 0.00000 0.00164 0.00164 2.07559 R4 4.48202 -0.00080 0.00000 0.01528 0.01489 4.49691 R5 2.08547 0.00003 0.00000 -0.00452 -0.00452 2.08096 R6 2.82227 -0.00022 0.00000 -0.00995 -0.00986 2.81241 R7 2.59866 -0.00080 0.00000 -0.01003 -0.00948 2.58918 R8 4.48205 -0.00080 0.00000 0.01530 0.01491 4.49696 R9 2.08548 0.00003 0.00000 -0.00452 -0.00452 2.08096 R10 2.82227 -0.00022 0.00000 -0.00994 -0.00986 2.81241 R11 2.07395 -0.00007 0.00000 0.00164 0.00164 2.07560 R12 2.06588 -0.00044 0.00000 -0.00555 -0.00555 2.06033 R13 2.58204 0.01197 0.00000 0.03814 0.03729 2.61932 R14 2.81911 0.00075 0.00000 -0.00292 -0.00277 2.81634 R15 2.06587 -0.00043 0.00000 -0.00555 -0.00555 2.06032 R16 2.81912 0.00075 0.00000 -0.00293 -0.00278 2.81634 R17 2.12122 -0.00002 0.00000 0.00085 0.00085 2.12207 R18 2.12600 0.00027 0.00000 0.00280 0.00280 2.12879 R19 2.88053 -0.00037 0.00000 0.00229 0.00250 2.88303 R20 2.12121 -0.00002 0.00000 0.00085 0.00085 2.12206 R21 2.12600 0.00027 0.00000 0.00279 0.00279 2.12880 R22 2.67428 0.00075 0.00000 -0.00652 -0.00692 2.66736 R23 2.30243 0.00031 0.00000 0.00137 0.00137 2.30380 R24 2.67427 0.00075 0.00000 -0.00651 -0.00691 2.66736 R25 2.30243 0.00031 0.00000 0.00137 0.00137 2.30380 A1 2.04363 0.00148 0.00000 0.02126 0.02011 2.06374 A2 2.12838 0.00083 0.00000 -0.00113 -0.00114 2.12724 A3 2.11039 -0.00235 0.00000 -0.02203 -0.02196 2.08843 A4 1.68247 -0.00537 0.00000 -0.07597 -0.07447 1.60800 A5 2.07769 0.00224 0.00000 0.03143 0.02618 2.10387 A6 2.04600 0.00361 0.00000 0.04090 0.03437 2.08037 A7 1.77206 -0.00327 0.00000 -0.04438 -0.04374 1.72832 A8 1.81273 -0.00239 0.00000 -0.04717 -0.04521 1.76751 A9 1.98804 0.00089 0.00000 0.02944 0.02514 2.01318 A10 1.68246 -0.00537 0.00000 -0.07597 -0.07447 1.60798 A11 2.07767 0.00224 0.00000 0.03144 0.02618 2.10385 A12 2.04604 0.00361 0.00000 0.04090 0.03437 2.08041 A13 1.77210 -0.00327 0.00000 -0.04438 -0.04374 1.72836 A14 1.81268 -0.00239 0.00000 -0.04716 -0.04521 1.76747 A15 1.98803 0.00089 0.00000 0.02943 0.02513 2.01316 A16 2.04364 0.00148 0.00000 0.02126 0.02011 2.06374 A17 2.11039 -0.00235 0.00000 -0.02204 -0.02196 2.08843 A18 2.12836 0.00083 0.00000 -0.00113 -0.00114 2.12722 A19 1.73798 -0.00601 0.00000 -0.12976 -0.12794 1.61005 A20 1.85270 -0.00086 0.00000 0.00548 0.00506 1.85776 A21 1.54845 0.00315 0.00000 0.06472 0.06510 1.61355 A22 2.14619 0.00523 0.00000 0.06328 0.06078 2.20696 A23 2.14037 -0.00034 0.00000 -0.01652 -0.01629 2.12409 A24 1.88743 -0.00299 0.00000 -0.01231 -0.01267 1.87476 A25 1.85269 -0.00086 0.00000 0.00543 0.00502 1.85771 A26 1.73805 -0.00601 0.00000 -0.12973 -0.12790 1.61015 A27 1.54836 0.00315 0.00000 0.06470 0.06508 1.61344 A28 2.14624 0.00522 0.00000 0.06325 0.06074 2.20698 A29 1.88739 -0.00299 0.00000 -0.01227 -0.01263 1.87476 A30 2.14036 -0.00034 0.00000 -0.01651 -0.01628 2.12408 A31 1.92748 0.00038 0.00000 0.00209 0.00231 1.92979 A32 1.85708 -0.00062 0.00000 -0.00502 -0.00479 1.85230 A33 1.97022 0.00090 0.00000 0.01905 0.01827 1.98849 A34 1.87273 -0.00025 0.00000 -0.00647 -0.00662 1.86611 A35 1.93341 0.00046 0.00000 -0.00639 -0.00608 1.92733 A36 1.89854 -0.00100 0.00000 -0.00461 -0.00458 1.89395 A37 1.97023 0.00090 0.00000 0.01904 0.01826 1.98849 A38 1.92751 0.00038 0.00000 0.00208 0.00231 1.92982 A39 1.85703 -0.00062 0.00000 -0.00501 -0.00478 1.85226 A40 1.93342 0.00046 0.00000 -0.00639 -0.00608 1.92733 A41 1.89852 -0.00100 0.00000 -0.00460 -0.00457 1.89395 A42 1.87275 -0.00025 0.00000 -0.00647 -0.00662 1.86613 A43 1.85706 0.00568 0.00000 0.03569 0.03331 1.89037 A44 2.37027 -0.00083 0.00000 -0.00987 -0.01216 2.35811 A45 2.02785 -0.00279 0.00000 0.00167 -0.00041 2.02744 A46 1.85710 0.00568 0.00000 0.03567 0.03328 1.89038 A47 2.37022 -0.00083 0.00000 -0.00983 -0.01213 2.35809 A48 2.02787 -0.00279 0.00000 0.00165 -0.00042 2.02745 A49 1.89161 -0.00307 0.00000 -0.01213 -0.01344 1.87816 D1 -1.18997 -0.00372 0.00000 -0.03193 -0.03240 -1.22237 D2 -3.05746 0.00279 0.00000 0.05809 0.05861 -2.99885 D3 0.71588 -0.00856 0.00000 -0.11898 -0.12008 0.59580 D4 1.90928 -0.00493 0.00000 -0.08342 -0.08377 1.82551 D5 0.04179 0.00158 0.00000 0.00660 0.00724 0.04903 D6 -2.46806 -0.00977 0.00000 -0.17046 -0.17146 -2.63951 D7 0.00019 0.00000 0.00000 -0.00005 -0.00005 0.00014 D8 3.09970 -0.00111 0.00000 -0.05036 -0.04965 3.05005 D9 -3.09952 0.00111 0.00000 0.05035 0.04964 -3.04988 D10 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D11 -1.20797 -0.00168 0.00000 -0.00268 -0.00476 -1.21273 D12 1.03592 0.00083 0.00000 0.00593 0.00564 1.04157 D13 2.93010 -0.00142 0.00000 0.01277 0.01325 2.94335 D14 0.91137 -0.00181 0.00000 -0.00434 -0.00550 0.90587 D15 -3.12792 0.00069 0.00000 0.00427 0.00491 -3.12301 D16 -1.23374 -0.00156 0.00000 0.01111 0.01251 -1.22123 D17 2.97866 -0.00299 0.00000 -0.00677 -0.00857 2.97009 D18 -1.06063 -0.00049 0.00000 0.00184 0.00183 -1.05880 D19 0.83354 -0.00274 0.00000 0.00867 0.00944 0.84298 D20 -0.68723 0.00838 0.00000 0.11456 0.11555 -0.57168 D21 -2.86235 0.00682 0.00000 0.10719 0.10798 -2.75437 D22 1.39388 0.00727 0.00000 0.11659 0.11730 1.51118 D23 1.14251 0.00198 0.00000 0.01193 0.01205 1.15456 D24 -1.03261 0.00041 0.00000 0.00455 0.00448 -1.02813 D25 -3.05957 0.00086 0.00000 0.01395 0.01380 -3.04577 D26 3.05449 -0.00281 0.00000 -0.05404 -0.05429 3.00021 D27 0.87937 -0.00437 0.00000 -0.06141 -0.06186 0.81751 D28 -1.14758 -0.00392 0.00000 -0.05201 -0.05254 -1.20012 D29 1.18977 0.00373 0.00000 0.03201 0.03247 1.22224 D30 -1.90927 0.00493 0.00000 0.08341 0.08376 -1.82552 D31 3.05730 -0.00278 0.00000 -0.05802 -0.05854 2.99876 D32 -0.04174 -0.00158 0.00000 -0.00662 -0.00726 -0.04900 D33 -0.71603 0.00857 0.00000 0.11905 0.12016 -0.59587 D34 2.46812 0.00977 0.00000 0.17045 0.17144 2.63956 D35 -1.03629 -0.00082 0.00000 -0.00591 -0.00563 -1.04192 D36 1.20769 0.00167 0.00000 0.00266 0.00474 1.21243 D37 -2.93040 0.00142 0.00000 -0.01278 -0.01326 -2.94365 D38 3.12756 -0.00069 0.00000 -0.00425 -0.00489 3.12267 D39 -0.91164 0.00181 0.00000 0.00431 0.00548 -0.90616 D40 1.23346 0.00155 0.00000 -0.01112 -0.01252 1.22094 D41 1.06029 0.00049 0.00000 -0.00181 -0.00181 1.05847 D42 -2.97891 0.00299 0.00000 0.00676 0.00855 -2.97036 D43 -0.83382 0.00274 0.00000 -0.00868 -0.00944 -0.84326 D44 2.86193 -0.00682 0.00000 -0.10717 -0.10797 2.75396 D45 -1.39430 -0.00727 0.00000 -0.11658 -0.11729 -1.51159 D46 0.68685 -0.00838 0.00000 -0.11456 -0.11555 0.57130 D47 1.03222 -0.00041 0.00000 -0.00453 -0.00446 1.02776 D48 3.05917 -0.00086 0.00000 -0.01393 -0.01378 3.04539 D49 -1.14286 -0.00198 0.00000 -0.01191 -0.01204 -1.15490 D50 -0.87978 0.00438 0.00000 0.06144 0.06188 -0.81790 D51 1.14717 0.00393 0.00000 0.05203 0.05256 1.19973 D52 -3.05486 0.00281 0.00000 0.05405 0.05430 -3.00056 D53 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D54 -1.97605 0.00561 0.00000 0.13067 0.13316 -1.84289 D55 1.64137 0.00222 0.00000 0.06907 0.06922 1.71058 D56 1.97636 -0.00561 0.00000 -0.13069 -0.13318 1.84317 D57 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D58 -2.66567 -0.00340 0.00000 -0.06160 -0.06395 -2.72963 D59 -1.64105 -0.00222 0.00000 -0.06913 -0.06927 -1.71032 D60 2.66587 0.00339 0.00000 0.06156 0.06391 2.72978 D61 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D62 -2.02770 0.00413 0.00000 0.03692 0.03833 -1.98937 D63 1.38791 -0.00562 0.00000 -0.09757 -0.09622 1.29169 D64 2.50031 0.00929 0.00000 0.15122 0.15006 2.65038 D65 -0.36727 -0.00047 0.00000 0.01674 0.01551 -0.35176 D66 -0.16739 0.00406 0.00000 0.06347 0.06436 -0.10303 D67 -3.03497 -0.00569 0.00000 -0.07102 -0.07019 -3.10516 D68 2.02749 -0.00413 0.00000 -0.03691 -0.03832 1.98917 D69 -1.38807 0.00562 0.00000 0.09754 0.09619 -1.29188 D70 0.16723 -0.00406 0.00000 -0.06342 -0.06430 0.10292 D71 3.03485 0.00569 0.00000 0.07104 0.07021 3.10506 D72 -2.50049 -0.00929 0.00000 -0.15119 -0.15002 -2.65051 D73 0.36713 0.00047 0.00000 -0.01673 -0.01551 0.35162 D74 0.00029 0.00000 0.00000 -0.00001 -0.00001 0.00028 D75 2.17219 0.00153 0.00000 0.01208 0.01211 2.18429 D76 -2.05664 0.00088 0.00000 -0.00233 -0.00215 -2.05878 D77 -2.17155 -0.00153 0.00000 -0.01212 -0.01215 -2.18370 D78 0.00034 0.00000 0.00000 -0.00003 -0.00003 0.00032 D79 2.05470 -0.00065 0.00000 -0.01443 -0.01428 2.04042 D80 2.05729 -0.00088 0.00000 0.00229 0.00211 2.05940 D81 -2.05400 0.00065 0.00000 0.01438 0.01423 -2.03977 D82 0.00036 0.00000 0.00000 -0.00002 -0.00002 0.00034 D83 0.27391 -0.00707 0.00000 -0.10678 -0.10702 0.16689 D84 -3.07947 0.00050 0.00000 -0.00626 -0.00477 -3.08423 D85 -0.27386 0.00707 0.00000 0.10677 0.10701 -0.16685 D86 3.07950 -0.00050 0.00000 0.00626 0.00476 3.08427 Item Value Threshold Converged? Maximum Force 0.011972 0.000450 NO RMS Force 0.003588 0.000300 NO Maximum Displacement 0.273724 0.001800 NO RMS Displacement 0.058958 0.001200 NO Predicted change in Energy=-2.058903D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206723 -0.717898 -0.719002 2 6 0 -1.321683 -1.366525 0.101524 3 6 0 -1.321442 1.366541 0.102094 4 6 0 -2.206655 0.718413 -0.718633 5 1 0 -2.844355 -1.261182 -1.429394 6 1 0 -2.844257 1.262119 -1.428731 7 6 0 0.536998 -0.692920 -1.222997 8 1 0 0.238762 -1.340620 -2.047768 9 6 0 0.537012 0.693167 -1.222914 10 1 0 0.238719 1.340990 -2.047566 11 1 0 -1.193874 2.458356 0.036488 12 1 0 -1.194253 -2.458325 0.035453 13 6 0 -0.974925 0.762520 1.417393 14 1 0 0.011693 1.154173 1.783741 15 1 0 -1.759339 1.120306 2.142448 16 6 0 -0.975266 -0.763112 1.417128 17 1 0 0.011055 -1.155340 1.783651 18 1 0 -1.760089 -1.120792 2.141797 19 6 0 1.515501 -1.139058 -0.191197 20 6 0 1.515592 1.139156 -0.191120 21 8 0 2.181192 0.000007 0.310534 22 8 0 1.928215 -2.218002 0.198411 23 8 0 1.928410 2.218048 0.198524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370138 0.000000 3 C 2.408902 2.733066 0.000000 4 C 1.436311 2.408901 1.370133 0.000000 5 H 1.098357 2.161791 3.401419 2.197872 0.000000 6 H 2.197870 3.401424 2.161781 1.098358 2.523301 7 C 2.789739 2.379663 3.074255 3.126320 3.434977 8 H 2.851982 2.656147 3.792738 3.462121 3.145522 9 C 3.126198 3.074283 2.379691 2.789739 3.910979 10 H 3.461833 3.792635 2.656275 2.851933 4.081517 11 H 3.418365 3.827568 1.101198 2.150194 4.325258 12 H 2.150206 1.101196 3.827561 3.418373 2.510332 13 C 2.876308 2.526773 1.488264 2.466113 3.961608 14 H 3.832720 3.310840 2.156452 3.372363 4.931043 15 H 3.430312 3.246727 2.101292 2.923592 4.427956 16 C 2.466087 1.488262 2.526772 2.876233 3.441549 17 H 3.372413 2.156465 3.311052 3.832834 4.299794 18 H 2.923351 2.101261 3.246479 3.429892 3.734802 19 C 3.782976 2.861300 3.796353 4.193189 4.533915 20 C 4.193201 3.796604 2.861195 3.782911 5.128750 21 O 4.563894 3.765797 3.765542 4.563825 5.465718 22 O 4.493292 3.360988 4.839267 5.153704 5.132512 23 O 5.153732 4.839594 3.360937 4.493199 6.126536 6 7 8 9 10 6 H 0.000000 7 C 3.911187 0.000000 8 H 4.081968 1.090278 0.000000 9 C 3.434974 1.386087 2.214865 0.000000 10 H 3.145460 2.214875 2.681609 1.090277 0.000000 11 H 2.510301 3.809561 4.563856 2.774518 2.764799 12 H 4.325281 2.774452 2.764527 3.809550 4.563680 13 C 3.441573 3.372814 4.231261 3.043351 3.716652 14 H 4.299777 3.567656 4.577773 3.086820 3.842572 15 H 3.735034 4.459503 5.254186 4.096503 4.647274 16 C 3.961516 3.043375 3.716568 3.373063 4.231443 17 H 4.931157 3.087132 3.842649 3.568339 4.578397 18 H 4.427455 4.096526 4.647169 4.459641 5.254176 19 C 5.128804 1.490341 2.262198 2.319252 3.350659 20 C 4.533771 2.319249 3.350630 1.490343 2.262196 21 O 5.465630 2.352708 3.336450 2.352714 3.336476 22 O 6.126608 2.506344 2.944379 3.525694 4.534890 23 O 5.132261 3.525689 4.534848 2.506339 2.944352 11 12 13 14 15 11 H 0.000000 12 H 4.916681 0.000000 13 C 2.197885 3.511653 0.000000 14 H 2.491421 4.190580 1.122950 0.000000 15 H 2.558358 4.191104 1.126508 1.807311 0.000000 16 C 3.511668 2.197892 1.525632 2.187344 2.165207 17 H 4.190850 2.491332 2.187346 2.309513 2.905442 18 H 4.190850 2.558486 2.165204 2.905664 2.241098 19 C 4.509317 3.022351 3.522184 3.379457 4.612505 20 C 3.022134 4.509597 2.988619 2.482340 4.021327 21 O 4.184453 4.184817 3.430399 2.865164 4.487623 22 O 5.625121 3.135940 4.335626 4.190214 5.340565 23 O 3.135707 5.625485 3.468941 2.705281 4.310843 16 17 18 19 20 16 C 0.000000 17 H 1.122947 0.000000 18 H 1.126511 1.807322 0.000000 19 C 2.988639 2.482670 4.021528 0.000000 20 C 3.522706 3.380542 4.613020 2.278214 0.000000 21 O 3.430762 2.866077 4.488141 1.411505 1.411504 22 O 3.468743 2.705133 4.310941 1.219118 3.404777 23 O 4.336317 4.191494 5.341272 3.404781 1.219118 21 22 23 21 O 0.000000 22 O 2.235203 0.000000 23 O 2.235207 4.436050 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292503 0.717714 -0.702192 2 6 0 1.404315 1.366416 0.114867 3 6 0 1.403825 -1.366650 0.115418 4 6 0 2.292303 -0.718597 -0.701832 5 1 0 2.932960 1.260945 -1.410078 6 1 0 2.932631 -1.262356 -1.409432 7 6 0 -0.449227 0.692987 -1.216926 8 1 0 -0.147705 1.340665 -2.040519 9 6 0 -0.449366 -0.693100 -1.216852 10 1 0 -0.147905 -1.340944 -2.040334 11 1 0 1.276416 -2.458452 0.049307 12 1 0 1.277244 2.458229 0.048304 13 6 0 1.052214 -0.762604 1.429354 14 1 0 0.064134 -1.154171 1.791834 15 1 0 1.833752 -1.120466 2.157473 16 6 0 1.052695 0.763027 1.429100 17 1 0 0.064982 1.155342 1.791761 18 1 0 1.834707 1.120632 2.156839 19 6 0 -1.431722 1.139208 -0.188963 20 6 0 -1.432019 -1.139006 -0.188901 21 8 0 -2.099475 0.000201 0.310151 22 8 0 -1.845861 2.218187 0.199033 23 8 0 -1.846457 -2.217863 0.199118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1917652 0.8581747 0.6687367 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 467.2883150537 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000001 0.004387 0.000004 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.510774699279E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006483339 0.005312139 0.002565341 2 6 -0.027209952 -0.003563868 0.007441731 3 6 -0.027208916 0.003567591 0.007452475 4 6 0.006489705 -0.005317487 0.002547939 5 1 0.003350955 0.001019264 -0.003637335 6 1 0.003349098 -0.001018178 -0.003636764 7 6 0.009724585 0.018795596 -0.004876029 8 1 -0.007196687 -0.002923618 0.005173262 9 6 0.009728958 -0.018794567 -0.004875039 10 1 -0.007195254 0.002921831 0.005172658 11 1 0.004582646 -0.000275598 -0.002424578 12 1 0.004582636 0.000276183 -0.002424517 13 6 0.007390238 -0.004074365 -0.003433319 14 1 0.000279721 -0.000669393 -0.000093713 15 1 0.000865700 0.000946075 0.000643963 16 6 0.007388589 0.004074702 -0.003429594 17 1 0.000281110 0.000669755 -0.000095657 18 1 0.000866997 -0.000947004 0.000645892 19 6 0.007831329 -0.000474175 -0.008166958 20 6 0.007826334 0.000475167 -0.008166288 21 8 -0.007955538 0.000000318 0.008889672 22 8 -0.002128346 -0.000629817 0.002363139 23 8 -0.002127247 0.000629446 0.002363719 ------------------------------------------------------------------- Cartesian Forces: Max 0.027209952 RMS 0.007207093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012505660 RMS 0.002321199 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 --- -0.05396 0.00040 0.00109 0.00758 0.00894 Eigenvalues --- 0.01143 0.01258 0.01457 0.01631 0.01639 Eigenvalues --- 0.01696 0.02031 0.02213 0.02661 0.02672 Eigenvalues --- 0.03243 0.03350 0.03604 0.03858 0.03884 Eigenvalues --- 0.04155 0.04161 0.04332 0.04950 0.05274 Eigenvalues --- 0.06448 0.06710 0.06763 0.07048 0.07632 Eigenvalues --- 0.07751 0.08104 0.09775 0.10290 0.10309 Eigenvalues --- 0.10427 0.10584 0.11687 0.18198 0.25208 Eigenvalues --- 0.27417 0.27653 0.28629 0.29660 0.32080 Eigenvalues --- 0.32124 0.32230 0.32743 0.32993 0.33636 Eigenvalues --- 0.34573 0.34722 0.36309 0.36775 0.36810 Eigenvalues --- 0.37933 0.38241 0.43105 0.58802 0.67245 Eigenvalues --- 1.12816 1.12858 1.22835 Eigenvectors required to have negative eigenvalues: R4 R8 D59 D55 D58 1 0.61767 0.61762 0.12908 -0.12907 -0.11600 D60 A21 A27 R1 R7 1 0.11598 -0.10712 -0.10711 -0.10230 -0.10230 RFO step: Lambda0=1.916879033D-03 Lambda=-1.26225948D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.845 Iteration 1 RMS(Cart)= 0.05649600 RMS(Int)= 0.00195866 Iteration 2 RMS(Cart)= 0.00231623 RMS(Int)= 0.00088852 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00088852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58919 -0.00539 0.00000 -0.00889 -0.00908 2.58011 R2 2.71424 -0.00565 0.00000 -0.01458 -0.01496 2.69928 R3 2.07559 -0.00010 0.00000 0.00194 0.00194 2.07753 R4 4.49691 0.00426 0.00000 -0.11085 -0.11072 4.38619 R5 2.08096 0.00040 0.00000 -0.00082 -0.00082 2.08014 R6 2.81241 0.00000 0.00000 0.00005 0.00003 2.81244 R7 2.58918 -0.00538 0.00000 -0.00887 -0.00905 2.58012 R8 4.49696 0.00426 0.00000 -0.11086 -0.11072 4.38624 R9 2.08096 0.00040 0.00000 -0.00082 -0.00082 2.08014 R10 2.81241 0.00000 0.00000 0.00005 0.00002 2.81244 R11 2.07560 -0.00010 0.00000 0.00194 0.00194 2.07753 R12 2.06033 -0.00021 0.00000 0.00013 0.00013 2.06045 R13 2.61932 -0.01251 0.00000 -0.00275 -0.00122 2.61811 R14 2.81634 0.00083 0.00000 0.00091 0.00123 2.81757 R15 2.06032 -0.00021 0.00000 0.00013 0.00013 2.06045 R16 2.81634 0.00083 0.00000 0.00090 0.00122 2.81756 R17 2.12207 -0.00002 0.00000 0.00091 0.00091 2.12298 R18 2.12879 0.00011 0.00000 0.00044 0.00044 2.12924 R19 2.88303 -0.00241 0.00000 0.00233 0.00226 2.88529 R20 2.12206 -0.00002 0.00000 0.00091 0.00091 2.12297 R21 2.12880 0.00011 0.00000 0.00044 0.00044 2.12924 R22 2.66736 -0.00114 0.00000 -0.00304 -0.00392 2.66344 R23 2.30380 0.00059 0.00000 0.00026 0.00026 2.30406 R24 2.66736 -0.00114 0.00000 -0.00303 -0.00391 2.66345 R25 2.30380 0.00059 0.00000 0.00026 0.00026 2.30406 A1 2.06374 0.00087 0.00000 0.01341 0.01311 2.07684 A2 2.12724 0.00025 0.00000 -0.00504 -0.00511 2.12212 A3 2.08843 -0.00123 0.00000 -0.01098 -0.01103 2.07740 A4 1.60800 -0.00277 0.00000 -0.02403 -0.02329 1.58471 A5 2.10387 0.00014 0.00000 0.01268 0.01126 2.11513 A6 2.08037 0.00264 0.00000 0.01889 0.01676 2.09712 A7 1.72832 -0.00125 0.00000 -0.01689 -0.01684 1.71148 A8 1.76751 -0.00203 0.00000 -0.05581 -0.05554 1.71197 A9 2.01318 -0.00011 0.00000 0.01061 0.00875 2.02193 A10 1.60798 -0.00277 0.00000 -0.02404 -0.02330 1.58469 A11 2.10385 0.00014 0.00000 0.01268 0.01127 2.11512 A12 2.08041 0.00264 0.00000 0.01888 0.01674 2.09715 A13 1.72836 -0.00125 0.00000 -0.01690 -0.01684 1.71152 A14 1.76747 -0.00203 0.00000 -0.05579 -0.05553 1.71194 A15 2.01316 -0.00011 0.00000 0.01061 0.00876 2.02192 A16 2.06374 0.00087 0.00000 0.01341 0.01310 2.07685 A17 2.08843 -0.00123 0.00000 -0.01098 -0.01103 2.07740 A18 2.12722 0.00025 0.00000 -0.00503 -0.00511 2.12212 A19 1.61005 -0.00338 0.00000 -0.11975 -0.11892 1.49113 A20 1.85776 0.00039 0.00000 0.01203 0.01189 1.86965 A21 1.61355 -0.00006 0.00000 0.10482 0.10365 1.71719 A22 2.20696 0.00095 0.00000 0.02495 0.02274 2.22970 A23 2.12409 -0.00082 0.00000 -0.01478 -0.01197 2.11212 A24 1.87476 0.00123 0.00000 -0.00091 -0.00181 1.87295 A25 1.85771 0.00039 0.00000 0.01201 0.01186 1.86957 A26 1.61015 -0.00338 0.00000 -0.11973 -0.11890 1.49125 A27 1.61344 -0.00007 0.00000 0.10483 0.10365 1.71709 A28 2.20698 0.00095 0.00000 0.02492 0.02271 2.22970 A29 1.87476 0.00123 0.00000 -0.00089 -0.00178 1.87297 A30 2.12408 -0.00082 0.00000 -0.01477 -0.01196 2.11212 A31 1.92979 0.00034 0.00000 -0.00406 -0.00391 1.92589 A32 1.85230 0.00042 0.00000 0.00596 0.00606 1.85835 A33 1.98849 -0.00085 0.00000 0.00697 0.00654 1.99503 A34 1.86611 -0.00038 0.00000 -0.00498 -0.00504 1.86107 A35 1.92733 0.00071 0.00000 -0.00400 -0.00389 1.92344 A36 1.89395 -0.00027 0.00000 -0.00016 -0.00007 1.89388 A37 1.98849 -0.00084 0.00000 0.00696 0.00653 1.99502 A38 1.92982 0.00034 0.00000 -0.00406 -0.00391 1.92591 A39 1.85226 0.00042 0.00000 0.00596 0.00606 1.85832 A40 1.92733 0.00071 0.00000 -0.00400 -0.00389 1.92345 A41 1.89395 -0.00027 0.00000 -0.00015 -0.00007 1.89388 A42 1.86613 -0.00038 0.00000 -0.00498 -0.00504 1.86108 A43 1.89037 0.00024 0.00000 0.00939 0.00898 1.89935 A44 2.35811 0.00014 0.00000 -0.00502 -0.00599 2.35211 A45 2.02744 0.00012 0.00000 0.00393 0.00294 2.03038 A46 1.89038 0.00024 0.00000 0.00938 0.00896 1.89934 A47 2.35809 0.00014 0.00000 -0.00500 -0.00597 2.35212 A48 2.02745 0.00012 0.00000 0.00392 0.00293 2.03038 A49 1.87816 -0.00225 0.00000 -0.00137 -0.00243 1.87574 D1 -1.22237 -0.00097 0.00000 0.00305 0.00304 -1.21933 D2 -2.99885 0.00217 0.00000 0.03548 0.03550 -2.96334 D3 0.59580 -0.00447 0.00000 -0.07235 -0.07265 0.52314 D4 1.82551 -0.00237 0.00000 -0.02975 -0.02970 1.79580 D5 0.04903 0.00077 0.00000 0.00268 0.00276 0.05179 D6 -2.63951 -0.00587 0.00000 -0.10515 -0.10540 -2.74491 D7 0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00010 D8 3.05005 -0.00129 0.00000 -0.03173 -0.03159 3.01846 D9 -3.04988 0.00129 0.00000 0.03171 0.03157 -3.01831 D10 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D11 -1.21273 0.00025 0.00000 0.01079 0.00929 -1.20344 D12 1.04157 -0.00001 0.00000 -0.00811 -0.00790 1.03367 D13 2.94335 0.00133 0.00000 0.02694 0.02957 2.97292 D14 0.90587 -0.00036 0.00000 0.01636 0.01424 0.92012 D15 -3.12301 -0.00062 0.00000 -0.00254 -0.00295 -3.12596 D16 -1.22123 0.00072 0.00000 0.03251 0.03452 -1.18671 D17 2.97009 -0.00145 0.00000 0.00628 0.00433 2.97442 D18 -1.05880 -0.00170 0.00000 -0.01262 -0.01286 -1.07166 D19 0.84298 -0.00037 0.00000 0.02243 0.02461 0.86760 D20 -0.57168 0.00478 0.00000 0.07130 0.07142 -0.50026 D21 -2.75437 0.00420 0.00000 0.07456 0.07476 -2.67961 D22 1.51118 0.00424 0.00000 0.07916 0.07931 1.59050 D23 1.15456 0.00106 0.00000 0.01506 0.01497 1.16953 D24 -1.02813 0.00048 0.00000 0.01832 0.01830 -1.00983 D25 -3.04577 0.00052 0.00000 0.02292 0.02286 -3.02291 D26 3.00021 -0.00154 0.00000 -0.03149 -0.03168 2.96853 D27 0.81751 -0.00212 0.00000 -0.02822 -0.02834 0.78917 D28 -1.20012 -0.00208 0.00000 -0.02363 -0.02379 -1.22391 D29 1.22224 0.00097 0.00000 -0.00299 -0.00297 1.21927 D30 -1.82552 0.00237 0.00000 0.02975 0.02970 -1.79581 D31 2.99876 -0.00217 0.00000 -0.03543 -0.03545 2.96331 D32 -0.04900 -0.00077 0.00000 -0.00270 -0.00277 -0.05177 D33 -0.59587 0.00447 0.00000 0.07240 0.07271 -0.52316 D34 2.63956 0.00587 0.00000 0.10514 0.10539 2.74495 D35 -1.04192 0.00001 0.00000 0.00815 0.00793 -1.03399 D36 1.21243 -0.00025 0.00000 -0.01079 -0.00929 1.20314 D37 -2.94365 -0.00133 0.00000 -0.02692 -0.02955 -2.97320 D38 3.12267 0.00062 0.00000 0.00258 0.00298 3.12565 D39 -0.90616 0.00036 0.00000 -0.01635 -0.01424 -0.92040 D40 1.22094 -0.00072 0.00000 -0.03248 -0.03450 1.18644 D41 1.05847 0.00171 0.00000 0.01265 0.01289 1.07136 D42 -2.97036 0.00145 0.00000 -0.00628 -0.00433 -2.97469 D43 -0.84326 0.00037 0.00000 -0.02242 -0.02459 -0.86785 D44 2.75396 -0.00420 0.00000 -0.07453 -0.07473 2.67924 D45 -1.51159 -0.00425 0.00000 -0.07914 -0.07929 -1.59088 D46 0.57130 -0.00478 0.00000 -0.07127 -0.07140 0.49991 D47 1.02776 -0.00048 0.00000 -0.01829 -0.01827 1.00949 D48 3.04539 -0.00052 0.00000 -0.02289 -0.02283 3.02256 D49 -1.15490 -0.00106 0.00000 -0.01503 -0.01494 -1.16984 D50 -0.81790 0.00212 0.00000 0.02826 0.02837 -0.78953 D51 1.19973 0.00208 0.00000 0.02365 0.02381 1.22354 D52 -3.00056 0.00154 0.00000 0.03151 0.03171 -2.96886 D53 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00019 D54 -1.84289 0.00373 0.00000 0.13802 0.13855 -1.70434 D55 1.71058 0.00049 0.00000 0.11955 0.11905 1.82963 D56 1.84317 -0.00373 0.00000 -0.13803 -0.13856 1.70462 D57 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D58 -2.72963 -0.00324 0.00000 -0.01847 -0.01949 -2.74912 D59 -1.71032 -0.00049 0.00000 -0.11958 -0.11908 -1.82940 D60 2.72978 0.00324 0.00000 0.01846 0.01948 2.74926 D61 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00005 D62 -1.98937 0.00151 0.00000 0.00009 -0.00100 -1.99037 D63 1.29169 -0.00327 0.00000 -0.07994 -0.08076 1.21093 D64 2.65038 0.00561 0.00000 0.07728 0.07685 2.72723 D65 -0.35176 0.00082 0.00000 -0.00274 -0.00291 -0.35466 D66 -0.10303 0.00208 0.00000 0.04874 0.04925 -0.05378 D67 -3.10516 -0.00270 0.00000 -0.03128 -0.03051 -3.13567 D68 1.98917 -0.00151 0.00000 -0.00009 0.00100 1.99017 D69 -1.29188 0.00327 0.00000 0.07992 0.08075 -1.21113 D70 0.10292 -0.00208 0.00000 -0.04872 -0.04922 0.05370 D71 3.10506 0.00270 0.00000 0.03130 0.03052 3.13558 D72 -2.65051 -0.00560 0.00000 -0.07727 -0.07683 -2.72735 D73 0.35162 -0.00082 0.00000 0.00275 0.00291 0.35453 D74 0.00028 0.00000 0.00000 -0.00003 -0.00003 0.00025 D75 2.18429 0.00038 0.00000 -0.00333 -0.00339 2.18091 D76 -2.05878 0.00017 0.00000 -0.01169 -0.01168 -2.07046 D77 -2.18370 -0.00039 0.00000 0.00326 0.00332 -2.18038 D78 0.00032 0.00000 0.00000 -0.00004 -0.00004 0.00028 D79 2.04042 -0.00022 0.00000 -0.00840 -0.00833 2.03210 D80 2.05940 -0.00017 0.00000 0.01163 0.01161 2.07101 D81 -2.03977 0.00021 0.00000 0.00833 0.00826 -2.03151 D82 0.00034 0.00000 0.00000 -0.00003 -0.00003 0.00030 D83 0.16689 -0.00372 0.00000 -0.07954 -0.08006 0.08683 D84 -3.08423 0.00004 0.00000 -0.01761 -0.01782 -3.10205 D85 -0.16685 0.00372 0.00000 0.07953 0.08005 -0.08680 D86 3.08427 -0.00004 0.00000 0.01761 0.01782 3.10209 Item Value Threshold Converged? Maximum Force 0.012506 0.000450 NO RMS Force 0.002321 0.000300 NO Maximum Displacement 0.260419 0.001800 NO RMS Displacement 0.056292 0.001200 NO Predicted change in Energy=-6.851768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.195767 -0.713942 -0.750775 2 6 0 -1.356737 -1.376000 0.098840 3 6 0 -1.356493 1.376025 0.099407 4 6 0 -2.195686 0.714454 -0.750440 5 1 0 -2.782051 -1.247161 -1.512740 6 1 0 -2.781948 1.248096 -1.512126 7 6 0 0.485773 -0.692596 -1.136272 8 1 0 0.105404 -1.360101 -1.909971 9 6 0 0.485812 0.692846 -1.136180 10 1 0 0.105407 1.360470 -1.909758 11 1 0 -1.202931 2.462935 0.017428 12 1 0 -1.203304 -2.462892 0.016402 13 6 0 -0.974750 0.763123 1.400787 14 1 0 0.024628 1.150871 1.736930 15 1 0 -1.730203 1.120885 2.156333 16 6 0 -0.975064 -0.763707 1.400527 17 1 0 0.024054 -1.151987 1.736817 18 1 0 -1.730897 -1.121410 2.155724 19 6 0 1.554562 -1.136380 -0.196161 20 6 0 1.554662 1.136472 -0.196069 21 8 0 2.225619 -0.000004 0.298648 22 8 0 1.979989 -2.218349 0.171182 23 8 0 1.980210 2.218373 0.171333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365334 0.000000 3 C 2.407312 2.752025 0.000000 4 C 1.428396 2.407303 1.365342 0.000000 5 H 1.099383 2.155298 3.392983 2.184687 0.000000 6 H 2.184686 3.392980 2.155301 1.099383 2.495257 7 C 2.709192 2.321074 3.033157 3.052684 3.335857 8 H 2.656435 2.484639 3.696096 3.308067 2.916838 9 C 3.052615 3.033214 2.321099 2.709187 3.818947 10 H 3.307843 3.696025 2.484781 2.656386 3.910854 11 H 3.415905 3.842877 1.100761 2.152294 4.312754 12 H 2.152294 1.100760 3.842869 3.415903 2.511716 13 C 2.881288 2.533146 1.488277 2.474031 3.974446 14 H 3.820518 3.313093 2.153990 3.362627 4.918166 15 H 3.469094 3.256867 2.106110 2.971731 4.491783 16 C 2.474003 1.488277 2.533151 2.881239 3.462088 17 H 3.362678 2.154004 3.313287 3.820640 4.294520 18 H 2.971510 2.106083 3.256655 3.468748 3.818162 19 C 3.814580 2.936002 3.856654 4.218670 4.533417 20 C 4.218702 3.856906 2.935901 3.814516 5.120782 21 O 4.599962 3.842729 3.842484 4.599889 5.469304 22 O 4.533231 3.442169 4.904772 5.185266 5.143523 23 O 5.185319 4.905098 3.442138 4.533160 6.125778 6 7 8 9 10 6 H 0.000000 7 C 3.819103 0.000000 8 H 3.911237 1.090345 0.000000 9 C 3.335850 1.385442 2.226669 0.000000 10 H 2.916771 2.226666 2.720571 1.090345 0.000000 11 H 2.511705 3.760335 4.476853 2.704788 2.577057 12 H 4.312765 2.704734 2.576776 3.760352 4.476708 13 C 3.462113 3.269391 4.078717 2.928205 3.533167 14 H 4.294495 3.444752 4.428475 2.945716 3.653600 15 H 3.818369 4.363543 5.104857 3.991815 4.467657 16 C 3.974384 2.928217 3.533058 3.269647 4.078914 17 H 4.918300 2.945991 3.653627 3.445395 4.429060 18 H 4.491368 3.991835 4.467533 4.363710 5.104889 19 C 5.120821 1.490994 2.255494 2.317743 3.357190 20 C 4.533282 2.317756 3.357184 1.490990 2.255492 21 O 5.469222 2.359184 3.350101 2.359174 3.350112 22 O 6.125831 2.504005 2.929481 3.523750 4.544482 23 O 5.143308 3.523764 4.544469 2.504006 2.929475 11 12 13 14 15 11 H 0.000000 12 H 4.925827 0.000000 13 C 2.203431 3.517945 0.000000 14 H 2.486986 4.186564 1.123431 0.000000 15 H 2.579540 4.207182 1.126744 1.804503 0.000000 16 C 3.517968 2.203436 1.526830 2.185900 2.166370 17 H 4.186819 2.486907 2.185903 2.302858 2.901613 18 H 4.206969 2.579657 2.166369 2.901813 2.242295 19 C 4.539213 3.067678 3.543413 3.362894 4.628083 20 C 3.067475 4.539487 3.014509 2.465298 4.040343 21 O 4.230852 4.231193 3.469789 2.870110 4.511753 22 O 5.662953 3.196422 4.373967 4.198410 5.371855 23 O 3.196229 5.663304 3.515835 2.723042 4.348778 16 17 18 19 20 16 C 0.000000 17 H 1.123427 0.000000 18 H 1.126746 1.804514 0.000000 19 C 3.014517 2.465584 4.040524 0.000000 20 C 3.543912 3.363904 4.628591 2.272851 0.000000 21 O 3.470123 2.870938 4.512239 1.409434 1.409435 22 O 3.515624 2.722870 4.348834 1.219256 3.401558 23 O 4.374627 4.199597 5.372548 3.401557 1.219256 21 22 23 21 O 0.000000 22 O 2.235539 0.000000 23 O 2.235539 4.436722 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.298019 0.713774 -0.702988 2 6 0 1.444976 1.375893 0.132508 3 6 0 1.444491 -1.376131 0.133035 4 6 0 2.297812 -0.714622 -0.702672 5 1 0 2.896989 1.246952 -1.455050 6 1 0 2.896665 -1.248304 -1.454470 7 6 0 -0.376712 0.692660 -1.133205 8 1 0 0.016579 1.360141 -1.900436 9 6 0 -0.376870 -0.692782 -1.133132 10 1 0 0.016343 -1.360430 -1.900259 11 1 0 1.292226 -2.463027 0.048490 12 1 0 1.293033 2.462800 0.047533 13 6 0 1.041123 -0.763212 1.427868 14 1 0 0.036239 -1.150879 1.747273 15 1 0 1.783825 -1.121046 2.195918 16 6 0 1.041571 0.763618 1.427633 17 1 0 0.037010 1.151979 1.747199 18 1 0 1.784719 1.121248 2.195349 19 6 0 -1.461012 1.136523 -0.211065 20 6 0 -1.461305 -1.136328 -0.211004 21 8 0 -2.140333 0.000199 0.272457 22 8 0 -1.892421 2.218524 0.149138 23 8 0 -1.893020 -2.218197 0.149228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2081532 0.8512762 0.6587467 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 467.5713681504 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000002 0.006851 -0.000002 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.563634180770E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013571 0.001476934 -0.000809183 2 6 -0.016966489 -0.002573676 0.010716686 3 6 -0.016973628 0.002565989 0.010712703 4 6 -0.000003111 -0.001471218 -0.000807698 5 1 0.001877019 0.000421490 -0.001971459 6 1 0.001876620 -0.000420583 -0.001971208 7 6 0.013277681 0.014668930 -0.009020700 8 1 -0.003841169 -0.001147132 0.002622199 9 6 0.013269256 -0.014665061 -0.009025572 10 1 -0.003840578 0.001146996 0.002622928 11 1 0.001920059 0.000161157 -0.000723063 12 1 0.001919349 -0.000161452 -0.000722675 13 6 0.003372147 -0.003060411 -0.001604628 14 1 0.000131855 -0.000533824 -0.000160892 15 1 0.000648552 0.000566087 0.000344356 16 6 0.003370184 0.003061569 -0.001603729 17 1 0.000133047 0.000534225 -0.000162806 18 1 0.000650057 -0.000566744 0.000346046 19 6 0.001885973 -0.002141494 -0.002280092 20 6 0.001886306 0.002138514 -0.002278743 21 8 -0.003913227 -0.000000081 0.003967188 22 8 -0.000332715 -0.000442614 0.000905342 23 8 -0.000333615 0.000442397 0.000905001 ------------------------------------------------------------------- Cartesian Forces: Max 0.016973628 RMS 0.005313886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010997859 RMS 0.001718495 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 --- -0.04137 0.00040 0.00108 0.00869 0.00892 Eigenvalues --- 0.01142 0.01322 0.01438 0.01608 0.01618 Eigenvalues --- 0.01965 0.02015 0.02201 0.02645 0.02650 Eigenvalues --- 0.03227 0.03330 0.03529 0.03853 0.03856 Eigenvalues --- 0.04065 0.04140 0.04298 0.04884 0.05310 Eigenvalues --- 0.06416 0.06437 0.06757 0.07040 0.07569 Eigenvalues --- 0.07733 0.08012 0.09765 0.09894 0.10184 Eigenvalues --- 0.10326 0.10499 0.11548 0.18065 0.24947 Eigenvalues --- 0.27456 0.27545 0.28593 0.29510 0.32076 Eigenvalues --- 0.32124 0.32228 0.32706 0.32952 0.33622 Eigenvalues --- 0.34534 0.34650 0.36304 0.36646 0.36769 Eigenvalues --- 0.37963 0.38238 0.43034 0.58543 0.66998 Eigenvalues --- 1.12803 1.12855 1.22630 Eigenvectors required to have negative eigenvalues: R4 R8 D6 D34 D58 1 0.57060 0.57055 -0.14209 0.14208 -0.13498 D60 D64 D72 D33 D3 1 0.13494 0.12383 -0.12379 0.12119 -0.12117 RFO step: Lambda0=6.791494973D-03 Lambda=-6.92292329D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.03044662 RMS(Int)= 0.00050523 Iteration 2 RMS(Cart)= 0.00073336 RMS(Int)= 0.00018284 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00018284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58011 0.00051 0.00000 0.05007 0.04987 2.62998 R2 2.69928 -0.00206 0.00000 -0.03395 -0.03436 2.66491 R3 2.07753 0.00016 0.00000 -0.00148 -0.00148 2.07605 R4 4.38619 0.01100 0.00000 -0.19415 -0.19407 4.19213 R5 2.08014 0.00048 0.00000 -0.00180 -0.00180 2.07834 R6 2.81244 -0.00003 0.00000 -0.00227 -0.00222 2.81022 R7 2.58012 0.00050 0.00000 0.05003 0.04983 2.62996 R8 4.38624 0.01100 0.00000 -0.19431 -0.19422 4.19202 R9 2.08014 0.00048 0.00000 -0.00180 -0.00180 2.07834 R10 2.81244 -0.00003 0.00000 -0.00227 -0.00222 2.81022 R11 2.07753 0.00016 0.00000 -0.00148 -0.00148 2.07605 R12 2.06045 0.00018 0.00000 -0.00107 -0.00107 2.05939 R13 2.61811 -0.00850 0.00000 0.00010 0.00060 2.61871 R14 2.81757 0.00083 0.00000 0.00635 0.00641 2.82398 R15 2.06045 0.00018 0.00000 -0.00106 -0.00106 2.05939 R16 2.81756 0.00083 0.00000 0.00635 0.00642 2.82398 R17 2.12298 -0.00012 0.00000 -0.00037 -0.00037 2.12261 R18 2.12924 -0.00002 0.00000 -0.00020 -0.00020 2.12904 R19 2.88529 -0.00267 0.00000 -0.00287 -0.00274 2.88255 R20 2.12297 -0.00012 0.00000 -0.00037 -0.00037 2.12260 R21 2.12924 -0.00002 0.00000 -0.00020 -0.00020 2.12905 R22 2.66344 -0.00015 0.00000 -0.00608 -0.00625 2.65719 R23 2.30406 0.00055 0.00000 0.00077 0.00077 2.30483 R24 2.66345 -0.00015 0.00000 -0.00609 -0.00626 2.65719 R25 2.30406 0.00055 0.00000 0.00077 0.00077 2.30483 A1 2.07684 -0.00045 0.00000 -0.00863 -0.00889 2.06795 A2 2.12212 0.00047 0.00000 -0.00850 -0.00838 2.11374 A3 2.07740 -0.00010 0.00000 0.01788 0.01800 2.09540 A4 1.58471 -0.00040 0.00000 -0.01049 -0.01029 1.57442 A5 2.11513 -0.00056 0.00000 -0.00951 -0.00982 2.10532 A6 2.09712 0.00166 0.00000 -0.00636 -0.00638 2.09074 A7 1.71148 -0.00079 0.00000 -0.01796 -0.01817 1.69331 A8 1.71197 -0.00133 0.00000 0.03756 0.03722 1.74919 A9 2.02193 -0.00025 0.00000 0.01280 0.01308 2.03501 A10 1.58469 -0.00040 0.00000 -0.01049 -0.01029 1.57440 A11 2.11512 -0.00056 0.00000 -0.00950 -0.00981 2.10531 A12 2.09715 0.00166 0.00000 -0.00633 -0.00635 2.09080 A13 1.71152 -0.00079 0.00000 -0.01799 -0.01820 1.69332 A14 1.71194 -0.00133 0.00000 0.03755 0.03721 1.74915 A15 2.02192 -0.00025 0.00000 0.01277 0.01306 2.03498 A16 2.07685 -0.00045 0.00000 -0.00865 -0.00890 2.06794 A17 2.07740 -0.00010 0.00000 0.01788 0.01799 2.09539 A18 2.12212 0.00047 0.00000 -0.00848 -0.00836 2.11375 A19 1.49113 -0.00086 0.00000 0.02759 0.02756 1.51869 A20 1.86965 -0.00019 0.00000 0.01065 0.01076 1.88041 A21 1.71719 -0.00136 0.00000 0.00060 0.00057 1.71776 A22 2.22970 0.00015 0.00000 0.00111 0.00059 2.23029 A23 2.11212 -0.00052 0.00000 -0.01602 -0.01638 2.09573 A24 1.87295 0.00125 0.00000 -0.00199 -0.00217 1.87078 A25 1.86957 -0.00019 0.00000 0.01078 0.01090 1.88047 A26 1.49125 -0.00086 0.00000 0.02747 0.02744 1.51869 A27 1.71709 -0.00136 0.00000 0.00064 0.00061 1.71770 A28 2.22970 0.00015 0.00000 0.00113 0.00061 2.23030 A29 1.87297 0.00124 0.00000 -0.00200 -0.00218 1.87079 A30 2.11212 -0.00051 0.00000 -0.01604 -0.01640 2.09571 A31 1.92589 0.00010 0.00000 0.00194 0.00211 1.92799 A32 1.85835 0.00019 0.00000 0.00266 0.00282 1.86117 A33 1.99503 -0.00018 0.00000 -0.00385 -0.00439 1.99063 A34 1.86107 -0.00017 0.00000 -0.00018 -0.00026 1.86081 A35 1.92344 0.00021 0.00000 -0.00204 -0.00187 1.92157 A36 1.89388 -0.00017 0.00000 0.00188 0.00203 1.89592 A37 1.99502 -0.00018 0.00000 -0.00384 -0.00438 1.99064 A38 1.92591 0.00010 0.00000 0.00194 0.00211 1.92802 A39 1.85832 0.00019 0.00000 0.00266 0.00281 1.86113 A40 1.92345 0.00021 0.00000 -0.00204 -0.00187 1.92158 A41 1.89388 -0.00017 0.00000 0.00187 0.00203 1.89591 A42 1.86108 -0.00017 0.00000 -0.00018 -0.00026 1.86082 A43 1.89935 -0.00084 0.00000 0.00204 0.00216 1.90151 A44 2.35211 0.00058 0.00000 -0.00597 -0.00609 2.34602 A45 2.03038 0.00035 0.00000 0.00476 0.00464 2.03502 A46 1.89934 -0.00084 0.00000 0.00205 0.00217 1.90151 A47 2.35212 0.00058 0.00000 -0.00595 -0.00608 2.34605 A48 2.03038 0.00035 0.00000 0.00474 0.00462 2.03500 A49 1.87574 -0.00068 0.00000 0.00187 0.00176 1.87750 D1 -1.21933 -0.00055 0.00000 0.00435 0.00464 -1.21469 D2 -2.96334 0.00069 0.00000 0.03307 0.03319 -2.93015 D3 0.52314 -0.00214 0.00000 0.04106 0.04102 0.56416 D4 1.79580 -0.00128 0.00000 0.01256 0.01273 1.80853 D5 0.05179 -0.00004 0.00000 0.04128 0.04128 0.09307 D6 -2.74491 -0.00287 0.00000 0.04927 0.04911 -2.69580 D7 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00006 D8 3.01846 -0.00067 0.00000 0.00610 0.00608 3.02454 D9 -3.01831 0.00067 0.00000 -0.00615 -0.00612 -3.02444 D10 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D11 -1.20344 0.00081 0.00000 -0.00080 -0.00082 -1.20426 D12 1.03367 0.00066 0.00000 0.01094 0.01121 1.04487 D13 2.97292 0.00143 0.00000 0.01197 0.01208 2.98501 D14 0.92012 0.00009 0.00000 -0.01416 -0.01406 0.90606 D15 -3.12596 -0.00006 0.00000 -0.00241 -0.00204 -3.12799 D16 -1.18671 0.00071 0.00000 -0.00139 -0.00116 -1.18786 D17 2.97442 -0.00067 0.00000 0.00370 0.00375 2.97817 D18 -1.07166 -0.00082 0.00000 0.01545 0.01577 -1.05589 D19 0.86760 -0.00005 0.00000 0.01647 0.01665 0.88425 D20 -0.50026 0.00194 0.00000 -0.04054 -0.04053 -0.54079 D21 -2.67961 0.00171 0.00000 -0.03644 -0.03637 -2.71599 D22 1.59050 0.00175 0.00000 -0.03867 -0.03869 1.55181 D23 1.16953 0.00101 0.00000 -0.03168 -0.03183 1.13769 D24 -1.00983 0.00078 0.00000 -0.02757 -0.02768 -1.03751 D25 -3.02291 0.00082 0.00000 -0.02980 -0.02999 -3.05290 D26 2.96853 -0.00067 0.00000 -0.02894 -0.02882 2.93970 D27 0.78917 -0.00090 0.00000 -0.02484 -0.02467 0.76450 D28 -1.22391 -0.00085 0.00000 -0.02706 -0.02698 -1.25089 D29 1.21927 0.00055 0.00000 -0.00433 -0.00462 1.21465 D30 -1.79581 0.00128 0.00000 -0.01256 -0.01273 -1.80854 D31 2.96331 -0.00069 0.00000 -0.03308 -0.03320 2.93011 D32 -0.05177 0.00004 0.00000 -0.04131 -0.04131 -0.09308 D33 -0.52316 0.00214 0.00000 -0.04103 -0.04099 -0.56414 D34 2.74495 0.00287 0.00000 -0.04926 -0.04910 2.69585 D35 -1.03399 -0.00066 0.00000 -0.01088 -0.01115 -1.04513 D36 1.20314 -0.00081 0.00000 0.00086 0.00088 1.20402 D37 -2.97320 -0.00143 0.00000 -0.01195 -0.01207 -2.98527 D38 3.12565 0.00006 0.00000 0.00247 0.00209 3.12775 D39 -0.92040 -0.00009 0.00000 0.01421 0.01411 -0.90628 D40 1.18644 -0.00071 0.00000 0.00140 0.00117 1.18761 D41 1.07136 0.00082 0.00000 -0.01536 -0.01568 1.05568 D42 -2.97469 0.00067 0.00000 -0.00362 -0.00366 -2.97836 D43 -0.86785 0.00005 0.00000 -0.01643 -0.01660 -0.88446 D44 2.67924 -0.00170 0.00000 0.03645 0.03639 2.71563 D45 -1.59088 -0.00175 0.00000 0.03869 0.03871 -1.55218 D46 0.49991 -0.00194 0.00000 0.04056 0.04055 0.54045 D47 1.00949 -0.00078 0.00000 0.02759 0.02769 1.03719 D48 3.02256 -0.00082 0.00000 0.02982 0.03001 3.05257 D49 -1.16984 -0.00101 0.00000 0.03169 0.03185 -1.13798 D50 -0.78953 0.00090 0.00000 0.02489 0.02473 -0.76480 D51 1.22354 0.00085 0.00000 0.02713 0.02704 1.25058 D52 -2.96886 0.00067 0.00000 0.02900 0.02889 -2.93997 D53 0.00019 0.00000 0.00000 -0.00004 -0.00004 0.00015 D54 -1.70434 0.00123 0.00000 -0.04594 -0.04616 -1.75049 D55 1.82963 -0.00110 0.00000 0.00424 0.00417 1.83381 D56 1.70462 -0.00124 0.00000 0.04590 0.04612 1.75074 D57 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D58 -2.74912 -0.00233 0.00000 0.05018 0.05033 -2.69879 D59 -1.82940 0.00110 0.00000 -0.00421 -0.00415 -1.83355 D60 2.74926 0.00233 0.00000 -0.05011 -0.05027 2.69899 D61 0.00005 0.00000 0.00000 0.00006 0.00006 0.00011 D62 -1.99037 0.00119 0.00000 0.00070 0.00061 -1.98976 D63 1.21093 -0.00091 0.00000 -0.01820 -0.01831 1.19262 D64 2.72723 0.00309 0.00000 -0.02978 -0.02950 2.69773 D65 -0.35466 0.00099 0.00000 -0.04869 -0.04841 -0.40307 D66 -0.05378 0.00080 0.00000 0.01192 0.01189 -0.04190 D67 -3.13567 -0.00130 0.00000 -0.00698 -0.00703 3.14048 D68 1.99017 -0.00119 0.00000 -0.00064 -0.00055 1.98963 D69 -1.21113 0.00091 0.00000 0.01826 0.01837 -1.19276 D70 0.05370 -0.00080 0.00000 -0.01202 -0.01199 0.04171 D71 3.13558 0.00130 0.00000 0.00688 0.00693 -3.14067 D72 -2.72735 -0.00309 0.00000 0.02972 0.02943 -2.69792 D73 0.35453 -0.00099 0.00000 0.04863 0.04835 0.40288 D74 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D75 2.18091 0.00017 0.00000 -0.00200 -0.00204 2.17887 D76 -2.07046 -0.00001 0.00000 -0.00227 -0.00223 -2.07269 D77 -2.18038 -0.00017 0.00000 0.00198 0.00202 -2.17836 D78 0.00028 0.00000 0.00000 -0.00001 -0.00001 0.00027 D79 2.03210 -0.00018 0.00000 -0.00028 -0.00019 2.03190 D80 2.07101 0.00001 0.00000 0.00224 0.00220 2.07321 D81 -2.03151 0.00018 0.00000 0.00025 0.00017 -2.03134 D82 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00029 D83 0.08683 -0.00138 0.00000 -0.01918 -0.01916 0.06767 D84 -3.10205 0.00031 0.00000 -0.00461 -0.00445 -3.10650 D85 -0.08680 0.00138 0.00000 0.01922 0.01920 -0.06760 D86 3.10209 -0.00031 0.00000 0.00464 0.00448 3.10658 Item Value Threshold Converged? Maximum Force 0.010998 0.000450 NO RMS Force 0.001718 0.000300 NO Maximum Displacement 0.141029 0.001800 NO RMS Displacement 0.030257 0.001200 NO Predicted change in Energy= 3.440724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.172010 -0.704849 -0.768977 2 6 0 -1.304968 -1.368844 0.093721 3 6 0 -1.304742 1.368859 0.094252 4 6 0 -2.171921 0.705363 -0.768673 5 1 0 -2.763085 -1.254904 -1.513955 6 1 0 -2.762956 1.255806 -1.513397 7 6 0 0.428138 -0.692764 -1.114774 8 1 0 0.069784 -1.360403 -1.898012 9 6 0 0.428124 0.692998 -1.114606 10 1 0 0.069679 1.360831 -1.897643 11 1 0 -1.128301 2.449381 -0.010277 12 1 0 -1.128689 -2.449349 -0.011234 13 6 0 -0.962385 0.762417 1.408212 14 1 0 0.027543 1.148135 1.772795 15 1 0 -1.738266 1.122321 2.141556 16 6 0 -0.962683 -0.762962 1.407960 17 1 0 0.026990 -1.149192 1.772685 18 1 0 -1.738923 -1.122797 2.140963 19 6 0 1.521031 -1.134466 -0.196256 20 6 0 1.521103 1.134512 -0.196102 21 8 0 2.191372 -0.000030 0.294544 22 8 0 1.947621 -2.219009 0.163413 23 8 0 1.947831 2.218968 0.163669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391725 0.000000 3 C 2.407817 2.737703 0.000000 4 C 1.410212 2.407834 1.391713 0.000000 5 H 1.098600 2.173410 3.405470 2.178891 0.000000 6 H 2.178886 3.405487 2.173408 1.098601 2.510710 7 C 2.623070 2.218378 2.952103 2.972348 3.264852 8 H 2.594246 2.420127 3.647919 3.250852 2.860730 9 C 2.972227 2.952093 2.218322 2.622986 3.760002 10 H 3.250553 3.647781 2.420071 2.594028 3.874769 11 H 3.407949 3.823724 1.099811 2.169310 4.319177 12 H 2.169326 1.099810 3.823721 3.407969 2.521135 13 C 2.890711 2.527354 1.487102 2.490996 3.981352 14 H 3.838253 3.306064 2.154347 3.390096 4.936084 15 H 3.463796 3.253810 2.107173 2.971758 4.479310 16 C 2.490964 1.487103 2.527349 2.890669 3.467137 17 H 3.390145 2.154363 3.306241 3.838370 4.312505 18 H 2.971531 2.107144 3.253597 3.463472 3.797998 19 C 3.761799 2.850489 3.786295 4.165396 4.483803 20 C 4.165396 3.786484 2.850373 3.761706 5.079401 21 O 4.546092 3.760102 3.759892 4.546024 5.421441 22 O 4.487025 3.362584 4.843082 5.137252 5.092525 23 O 5.137278 4.843344 3.362549 4.486938 6.088919 6 7 8 9 10 6 H 0.000000 7 C 3.760174 0.000000 8 H 3.875163 1.089781 0.000000 9 C 3.264778 1.385762 2.226789 0.000000 10 H 2.860506 2.226797 2.721234 1.089785 0.000000 11 H 2.521128 3.676342 4.417398 2.593623 2.486413 12 H 4.319201 2.593666 2.486377 3.676335 4.417250 13 C 3.467173 3.227470 4.062370 2.881482 3.514531 14 H 4.312486 3.447817 4.446277 2.950373 3.676837 15 H 3.798222 4.311790 5.074552 3.934483 4.431781 16 C 3.981298 2.881579 3.514594 3.227615 4.062422 17 H 4.936208 2.950706 3.677017 3.448336 4.446723 18 H 4.478922 3.934579 4.431839 4.311836 5.074425 19 C 5.079449 1.494386 2.247919 2.318930 3.350768 20 C 4.483652 2.318937 3.350736 1.494385 2.247909 21 O 5.421359 2.361154 3.340517 2.361151 3.340540 22 O 6.088970 2.504399 2.917696 3.524484 4.537606 23 O 5.092322 3.524494 4.537564 2.504412 2.917680 11 12 13 14 15 11 H 0.000000 12 H 4.898730 0.000000 13 C 2.210314 3.515384 0.000000 14 H 2.491699 4.178699 1.123235 0.000000 15 H 2.600679 4.214608 1.126640 1.804088 0.000000 16 C 3.515390 2.210333 1.525378 2.183104 2.166561 17 H 4.178921 2.491661 2.183106 2.297327 2.900339 18 H 4.214398 2.600785 2.166557 2.900531 2.245118 19 C 4.460662 2.963809 3.512810 3.364214 4.602333 20 C 2.963571 4.460901 2.979931 2.471328 4.011020 21 O 4.136757 4.137085 3.430417 2.861060 4.484772 22 O 5.593329 3.089861 4.348166 4.196959 5.353811 23 O 3.089650 5.593635 3.484219 2.724605 4.324579 16 17 18 19 20 16 C 0.000000 17 H 1.123232 0.000000 18 H 1.126643 1.804099 0.000000 19 C 2.979993 2.471660 4.011238 0.000000 20 C 3.513206 3.365085 4.602726 2.268978 0.000000 21 O 3.430717 2.861821 4.485207 1.406125 1.406122 22 O 3.484083 2.724534 4.324695 1.219661 3.399599 23 O 4.348707 4.197983 5.354366 3.399591 1.219662 21 22 23 21 O 0.000000 22 O 2.236174 0.000000 23 O 2.236156 4.437976 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.272565 0.704759 -0.702481 2 6 0 1.384449 1.368769 0.138496 3 6 0 1.384056 -1.368935 0.138907 4 6 0 2.272388 -0.705453 -0.702238 5 1 0 2.881949 1.254809 -1.432561 6 1 0 2.881664 -1.255900 -1.432111 7 6 0 -0.318218 0.692837 -1.112601 8 1 0 0.059472 1.360488 -1.886691 9 6 0 -0.318286 -0.692924 -1.112490 10 1 0 0.059413 -1.360746 -1.886433 11 1 0 1.210198 -2.449442 0.029992 12 1 0 1.210887 2.449289 0.029250 13 6 0 1.009279 -0.762525 1.444005 14 1 0 0.010600 -1.148201 1.783931 15 1 0 1.766731 -1.122504 2.196335 16 6 0 1.009670 0.762853 1.443824 17 1 0 0.011285 1.149126 1.783931 18 1 0 1.767529 1.122614 2.195852 19 6 0 -1.433509 1.134565 -0.221427 20 6 0 -1.433714 -1.134413 -0.221369 21 8 0 -2.115870 0.000149 0.252565 22 8 0 -1.868819 2.219118 0.127607 23 8 0 -1.869287 -2.218858 0.127672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2113950 0.8759939 0.6740970 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 469.7934252876 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000011 0.004637 -0.000012 Ang= -0.53 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) = -0.504172947472E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 0.003594752 -0.002483313 0.009799329 2 6 -0.015942992 0.005968848 -0.003699482 3 6 -0.015938198 -0.005952990 -0.003690775 4 6 0.003588874 0.002466171 0.009794579 5 1 0.001976526 0.000132925 -0.001757504 6 1 0.001976577 -0.000131475 -0.001757382 7 6 0.010517860 -0.006652148 -0.001953224 8 1 -0.001349507 -0.000793683 -0.000974486 9 6 0.010528348 0.006659342 -0.001963843 10 1 -0.001345001 0.000791000 -0.000977249 11 1 0.000286152 0.000917927 0.000619340 12 1 0.000286840 -0.000916240 0.000618912 13 6 0.001076458 -0.001893859 -0.000880185 14 1 0.000341087 -0.000064109 -0.000339881 15 1 0.000512032 0.000451837 0.000537623 16 6 0.001076722 0.001891550 -0.000880236 17 1 0.000342231 0.000064510 -0.000342504 18 1 0.000513505 -0.000452713 0.000539222 19 6 -0.001025482 -0.003199508 -0.005222035 20 6 -0.001024898 0.003199071 -0.005216218 21 8 -0.000729344 -0.000004827 0.005298822 22 8 0.000370382 -0.000522606 0.001224693 23 8 0.000367075 0.000524291 0.001222482 ------------------------------------------------------------------- Cartesian Forces: Max 0.015942992 RMS 0.004341003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009697744 RMS 0.001859781 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 --- -0.02235 0.00040 0.00109 0.00892 0.01061 Eigenvalues --- 0.01142 0.01238 0.01441 0.01608 0.01610 Eigenvalues --- 0.02012 0.02013 0.02376 0.02668 0.02747 Eigenvalues --- 0.03335 0.03415 0.03536 0.03829 0.03854 Eigenvalues --- 0.04024 0.04157 0.04333 0.04906 0.05654 Eigenvalues --- 0.06352 0.06436 0.06781 0.07043 0.07578 Eigenvalues --- 0.07756 0.08030 0.09801 0.09964 0.10187 Eigenvalues --- 0.10353 0.10580 0.11623 0.18094 0.24880 Eigenvalues --- 0.27590 0.27931 0.28612 0.29794 0.32114 Eigenvalues --- 0.32124 0.32235 0.32806 0.32942 0.33628 Eigenvalues --- 0.34540 0.34630 0.36326 0.36599 0.36773 Eigenvalues --- 0.38085 0.38241 0.43280 0.58518 0.67433 Eigenvalues --- 1.12799 1.12862 1.23129 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D72 1 0.49304 0.49255 0.19178 -0.19170 -0.16691 D64 D73 D65 D56 D54 1 0.16684 -0.15048 0.15045 -0.14673 0.14670 RFO step: Lambda0=3.799483425D-03 Lambda=-4.26078007D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06794608 RMS(Int)= 0.00252844 Iteration 2 RMS(Cart)= 0.00265697 RMS(Int)= 0.00095497 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00095495 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62998 -0.00970 0.00000 -0.02380 -0.02383 2.60615 R2 2.66491 -0.00025 0.00000 -0.01718 -0.01725 2.64767 R3 2.07605 0.00006 0.00000 0.00114 0.00114 2.07719 R4 4.19213 0.00830 0.00000 -0.08783 -0.08767 4.10446 R5 2.07834 0.00089 0.00000 0.00529 0.00529 2.08363 R6 2.81022 -0.00062 0.00000 0.01030 0.01012 2.82033 R7 2.62996 -0.00969 0.00000 -0.02373 -0.02376 2.60619 R8 4.19202 0.00830 0.00000 -0.08721 -0.08705 4.10497 R9 2.07834 0.00089 0.00000 0.00528 0.00528 2.08362 R10 2.81022 -0.00062 0.00000 0.01032 0.01013 2.82035 R11 2.07605 0.00006 0.00000 0.00114 0.00114 2.07719 R12 2.05939 0.00163 0.00000 0.00953 0.00953 2.06892 R13 2.61871 0.00594 0.00000 0.00883 0.00971 2.62842 R14 2.82398 -0.00163 0.00000 -0.00821 -0.00810 2.81588 R15 2.05939 0.00163 0.00000 0.00952 0.00952 2.06892 R16 2.82398 -0.00163 0.00000 -0.00831 -0.00820 2.81578 R17 2.12261 0.00017 0.00000 -0.00113 -0.00113 2.12148 R18 2.12904 0.00014 0.00000 0.00015 0.00015 2.12919 R19 2.88255 -0.00263 0.00000 0.00887 0.00841 2.89095 R20 2.12260 0.00017 0.00000 -0.00113 -0.00113 2.12148 R21 2.12905 0.00014 0.00000 0.00014 0.00014 2.12919 R22 2.65719 0.00390 0.00000 0.00627 0.00598 2.66317 R23 2.30483 0.00096 0.00000 0.00015 0.00015 2.30498 R24 2.65719 0.00391 0.00000 0.00630 0.00601 2.66320 R25 2.30483 0.00096 0.00000 0.00015 0.00015 2.30497 A1 2.06795 0.00104 0.00000 -0.00565 -0.00735 2.06060 A2 2.11374 -0.00064 0.00000 -0.00889 -0.00818 2.10556 A3 2.09540 -0.00047 0.00000 0.01174 0.01237 2.10777 A4 1.57442 0.00207 0.00000 0.11899 0.11840 1.69282 A5 2.10532 0.00089 0.00000 0.00419 0.00284 2.10816 A6 2.09074 -0.00041 0.00000 0.00142 0.00375 2.09449 A7 1.69331 -0.00147 0.00000 -0.00882 -0.00966 1.68365 A8 1.74919 -0.00074 0.00000 -0.07778 -0.07898 1.67022 A9 2.03501 -0.00043 0.00000 -0.01714 -0.01867 2.01634 A10 1.57440 0.00207 0.00000 0.11898 0.11838 1.69278 A11 2.10531 0.00089 0.00000 0.00420 0.00285 2.10816 A12 2.09080 -0.00042 0.00000 0.00134 0.00367 2.09447 A13 1.69332 -0.00147 0.00000 -0.00884 -0.00968 1.68364 A14 1.74915 -0.00074 0.00000 -0.07773 -0.07893 1.67023 A15 2.03498 -0.00042 0.00000 -0.01707 -0.01860 2.01638 A16 2.06794 0.00104 0.00000 -0.00564 -0.00735 2.06060 A17 2.09539 -0.00047 0.00000 0.01176 0.01240 2.10778 A18 2.11375 -0.00064 0.00000 -0.00892 -0.00821 2.10554 A19 1.51869 0.00097 0.00000 0.07710 0.07872 1.59741 A20 1.88041 -0.00196 0.00000 -0.00245 -0.00362 1.87679 A21 1.71776 0.00029 0.00000 0.03119 0.03190 1.74966 A22 2.23029 -0.00082 0.00000 -0.02307 -0.02584 2.20445 A23 2.09573 0.00040 0.00000 -0.02917 -0.03314 2.06259 A24 1.87078 0.00072 0.00000 0.00248 0.00219 1.87297 A25 1.88047 -0.00197 0.00000 -0.00292 -0.00409 1.87638 A26 1.51869 0.00098 0.00000 0.07741 0.07903 1.59771 A27 1.71770 0.00029 0.00000 0.03116 0.03187 1.74957 A28 2.23030 -0.00082 0.00000 -0.02313 -0.02589 2.20441 A29 1.87079 0.00072 0.00000 0.00262 0.00233 1.87312 A30 2.09571 0.00040 0.00000 -0.02916 -0.03314 2.06257 A31 1.92799 -0.00027 0.00000 0.00620 0.00668 1.93467 A32 1.86117 0.00043 0.00000 0.00626 0.00650 1.86767 A33 1.99063 -0.00030 0.00000 -0.01618 -0.01744 1.97319 A34 1.86081 -0.00016 0.00000 -0.00281 -0.00301 1.85780 A35 1.92157 0.00099 0.00000 0.01270 0.01269 1.93426 A36 1.89592 -0.00071 0.00000 -0.00597 -0.00515 1.89076 A37 1.99064 -0.00030 0.00000 -0.01625 -0.01750 1.97313 A38 1.92802 -0.00027 0.00000 0.00621 0.00668 1.93470 A39 1.86113 0.00043 0.00000 0.00628 0.00652 1.86765 A40 1.92158 0.00099 0.00000 0.01272 0.01271 1.93428 A41 1.89591 -0.00071 0.00000 -0.00595 -0.00514 1.89077 A42 1.86082 -0.00016 0.00000 -0.00281 -0.00301 1.85781 A43 1.90151 -0.00148 0.00000 -0.00458 -0.00426 1.89725 A44 2.34602 0.00158 0.00000 0.00909 0.00890 2.35492 A45 2.03502 -0.00004 0.00000 -0.00413 -0.00431 2.03071 A46 1.90151 -0.00148 0.00000 -0.00464 -0.00432 1.89719 A47 2.34605 0.00158 0.00000 0.00911 0.00892 2.35496 A48 2.03500 -0.00004 0.00000 -0.00410 -0.00427 2.03072 A49 1.87750 0.00162 0.00000 0.00482 0.00469 1.88219 D1 -1.21469 -0.00085 0.00000 0.06481 0.06534 -1.14934 D2 -2.93015 -0.00046 0.00000 0.00346 0.00340 -2.92675 D3 0.56416 -0.00055 0.00000 0.04455 0.04468 0.60884 D4 1.80853 -0.00155 0.00000 0.03858 0.03902 1.84756 D5 0.09307 -0.00116 0.00000 -0.02277 -0.02292 0.07015 D6 -2.69580 -0.00125 0.00000 0.01832 0.01836 -2.67744 D7 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D8 3.02454 -0.00070 0.00000 -0.02741 -0.02783 2.99671 D9 -3.02444 0.00070 0.00000 0.02734 0.02776 -2.99668 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 -1.20426 -0.00062 0.00000 -0.04107 -0.04224 -1.24650 D12 1.04487 -0.00151 0.00000 -0.03772 -0.03958 1.00529 D13 2.98501 -0.00117 0.00000 -0.02322 -0.02531 2.95970 D14 0.90606 0.00047 0.00000 -0.02019 -0.01973 0.88632 D15 -3.12799 -0.00042 0.00000 -0.01684 -0.01707 3.13812 D16 -1.18786 -0.00008 0.00000 -0.00234 -0.00280 -1.19066 D17 2.97817 -0.00055 0.00000 -0.05910 -0.05745 2.92071 D18 -1.05589 -0.00145 0.00000 -0.05574 -0.05479 -1.11068 D19 0.88425 -0.00110 0.00000 -0.04124 -0.04051 0.84373 D20 -0.54079 0.00094 0.00000 -0.03967 -0.03982 -0.58061 D21 -2.71599 0.00007 0.00000 -0.04923 -0.04868 -2.76467 D22 1.55181 0.00017 0.00000 -0.05256 -0.05222 1.49958 D23 1.13769 0.00284 0.00000 0.05450 0.05269 1.19038 D24 -1.03751 0.00197 0.00000 0.04494 0.04383 -0.99368 D25 -3.05290 0.00206 0.00000 0.04162 0.04029 -3.01261 D26 2.93970 0.00059 0.00000 -0.00422 -0.00460 2.93511 D27 0.76450 -0.00028 0.00000 -0.01378 -0.01346 0.75105 D28 -1.25089 -0.00018 0.00000 -0.01711 -0.01700 -1.26789 D29 1.21465 0.00085 0.00000 -0.06475 -0.06529 1.14936 D30 -1.80854 0.00155 0.00000 -0.03852 -0.03897 -1.84751 D31 2.93011 0.00046 0.00000 -0.00344 -0.00338 2.92672 D32 -0.09308 0.00116 0.00000 0.02279 0.02294 -0.07015 D33 -0.56414 0.00055 0.00000 -0.04454 -0.04467 -0.60881 D34 2.69585 0.00125 0.00000 -0.01831 -0.01835 2.67750 D35 -1.04513 0.00151 0.00000 0.03774 0.03960 -1.00553 D36 1.20402 0.00062 0.00000 0.04105 0.04221 1.24623 D37 -2.98527 0.00117 0.00000 0.02324 0.02534 -2.95993 D38 3.12775 0.00042 0.00000 0.01686 0.01709 -3.13834 D39 -0.90628 -0.00047 0.00000 0.02017 0.01970 -0.88658 D40 1.18761 0.00008 0.00000 0.00236 0.00282 1.19044 D41 1.05568 0.00144 0.00000 0.05568 0.05473 1.11041 D42 -2.97836 0.00055 0.00000 0.05899 0.05734 -2.92101 D43 -0.88446 0.00110 0.00000 0.04118 0.04046 -0.84399 D44 2.71563 -0.00007 0.00000 0.04942 0.04887 2.76450 D45 -1.55218 -0.00017 0.00000 0.05273 0.05240 -1.49978 D46 0.54045 -0.00094 0.00000 0.03984 0.03999 0.58045 D47 1.03719 -0.00197 0.00000 -0.04475 -0.04364 0.99355 D48 3.05257 -0.00206 0.00000 -0.04144 -0.04011 3.01246 D49 -1.13798 -0.00284 0.00000 -0.05433 -0.05251 -1.19050 D50 -0.76480 0.00028 0.00000 0.01395 0.01363 -0.75117 D51 1.25058 0.00018 0.00000 0.01726 0.01715 1.26774 D52 -2.93997 -0.00060 0.00000 0.00437 0.00475 -2.93522 D53 0.00015 0.00000 0.00000 0.00000 -0.00001 0.00014 D54 -1.75049 0.00073 0.00000 -0.09114 -0.09021 -1.84071 D55 1.83381 -0.00017 0.00000 0.03498 0.03524 1.86905 D56 1.75074 -0.00073 0.00000 0.09114 0.09021 1.84095 D57 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 D58 -2.69879 -0.00090 0.00000 0.12612 0.12546 -2.57333 D59 -1.83355 0.00017 0.00000 -0.03516 -0.03542 -1.86897 D60 2.69899 0.00090 0.00000 -0.12629 -0.12563 2.57336 D61 0.00011 0.00000 0.00000 -0.00018 -0.00018 -0.00007 D62 -1.98976 0.00255 0.00000 -0.00453 -0.00405 -1.99382 D63 1.19262 0.00077 0.00000 -0.01656 -0.01632 1.17630 D64 2.69773 0.00118 0.00000 -0.10795 -0.10704 2.59069 D65 -0.40307 -0.00060 0.00000 -0.11998 -0.11931 -0.52238 D66 -0.04190 0.00074 0.00000 0.00573 0.00545 -0.03645 D67 3.14048 -0.00104 0.00000 -0.00631 -0.00682 3.13366 D68 1.98963 -0.00255 0.00000 0.00434 0.00387 1.99349 D69 -1.19276 -0.00077 0.00000 0.01630 0.01607 -1.17670 D70 0.04171 -0.00074 0.00000 -0.00542 -0.00515 0.03657 D71 -3.14067 0.00105 0.00000 0.00654 0.00705 -3.13362 D72 -2.69792 -0.00118 0.00000 0.10810 0.10720 -2.59072 D73 0.40288 0.00060 0.00000 0.12007 0.11940 0.52228 D74 0.00024 0.00000 0.00000 -0.00014 -0.00014 0.00010 D75 2.17887 0.00020 0.00000 0.00599 0.00551 2.18438 D76 -2.07269 0.00014 0.00000 0.00628 0.00599 -2.06670 D77 -2.17836 -0.00020 0.00000 -0.00629 -0.00582 -2.18417 D78 0.00027 0.00000 0.00000 -0.00016 -0.00017 0.00011 D79 2.03190 -0.00006 0.00000 0.00013 0.00031 2.03221 D80 2.07321 -0.00014 0.00000 -0.00657 -0.00627 2.06694 D81 -2.03134 0.00006 0.00000 -0.00044 -0.00062 -2.03196 D82 0.00029 0.00000 0.00000 -0.00015 -0.00015 0.00014 D83 0.06767 -0.00113 0.00000 -0.00891 -0.00848 0.05919 D84 -3.10650 0.00034 0.00000 0.00105 0.00156 -3.10494 D85 -0.06760 0.00113 0.00000 0.00880 0.00837 -0.05923 D86 3.10658 -0.00034 0.00000 -0.00111 -0.00162 3.10496 Item Value Threshold Converged? Maximum Force 0.009698 0.000450 NO RMS Force 0.001860 0.000300 NO Maximum Displacement 0.243533 0.001800 NO RMS Displacement 0.067812 0.001200 NO Predicted change in Energy=-1.846477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261477 -0.700286 -0.744269 2 6 0 -1.326868 -1.349314 0.034981 3 6 0 -1.326690 1.349397 0.035557 4 6 0 -2.261406 0.700799 -0.743961 5 1 0 -2.891957 -1.262382 -1.447680 6 1 0 -2.891823 1.263282 -1.447119 7 6 0 0.430851 -0.695305 -1.060564 8 1 0 0.180666 -1.343485 -1.906678 9 6 0 0.431095 0.695594 -1.060538 10 1 0 0.181038 1.343858 -1.906626 11 1 0 -1.149167 2.431553 -0.079188 12 1 0 -1.149466 -2.431442 -0.080219 13 6 0 -0.911184 0.764621 1.344313 14 1 0 0.089402 1.163561 1.660525 15 1 0 -1.653619 1.118950 2.114207 16 6 0 -0.911352 -0.765206 1.344024 17 1 0 0.089101 -1.164512 1.660190 18 1 0 -1.653973 -1.119673 2.113675 19 6 0 1.504879 -1.138958 -0.127810 20 6 0 1.505124 1.139038 -0.127771 21 8 0 2.162488 -0.000048 0.378680 22 8 0 1.927070 -2.219819 0.248039 23 8 0 1.927555 2.219798 0.248097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379117 0.000000 3 C 2.383937 2.698712 0.000000 4 C 1.401084 2.383920 1.379138 0.000000 5 H 1.099202 2.157626 3.386952 2.178737 0.000000 6 H 2.178746 3.386941 2.157634 1.099202 2.525664 7 C 2.710848 2.171986 2.910540 3.049196 3.393007 8 H 2.780101 2.458197 3.646370 3.390386 3.107776 9 C 3.049336 2.910712 2.172255 2.711053 3.876368 10 H 3.390498 3.646477 2.458730 2.780440 4.055418 11 H 3.389392 3.786762 1.102607 2.162062 4.307580 12 H 2.162044 1.102607 3.786761 3.389380 2.504581 13 C 2.886419 2.521084 1.492465 2.487581 3.978370 14 H 3.844943 3.311005 2.163417 3.394407 4.943141 15 H 3.442382 3.243805 2.116783 2.951843 4.459962 16 C 2.487573 1.492457 2.521138 2.886433 3.458843 17 H 3.394428 2.163428 3.311138 3.845024 4.307568 18 H 2.951744 2.116766 3.243762 3.442263 3.773092 19 C 3.841600 2.844211 3.773114 4.236656 4.592326 20 C 4.236799 3.773402 2.844310 3.841679 5.181053 21 O 4.617663 3.756893 3.756741 4.617613 5.520552 22 O 4.564820 3.375098 4.834399 5.201673 5.197613 23 O 5.201891 4.834795 3.375335 4.564968 6.182956 6 7 8 9 10 6 H 0.000000 7 C 3.876294 0.000000 8 H 4.055443 1.094823 0.000000 9 C 3.393154 1.390900 2.221826 0.000000 10 H 3.108072 2.221804 2.687343 1.094823 0.000000 11 H 2.504585 3.638241 4.399896 2.544371 2.508397 12 H 4.307576 2.544141 2.507759 3.638345 4.399874 13 C 3.458856 3.117030 4.025567 2.754957 3.478084 14 H 4.307563 3.313050 4.361025 2.782073 3.572880 15 H 3.773198 4.209003 5.059219 3.821553 4.425341 16 C 3.978380 2.754713 3.477639 3.117374 4.025940 17 H 4.943224 2.781986 3.572528 3.313505 4.361484 18 H 4.459821 3.821305 4.424842 4.209315 5.059552 19 C 5.180958 1.490098 2.227048 2.321331 3.328831 20 C 4.592304 2.321418 3.328907 1.490046 2.226989 21 O 5.520471 2.356559 3.309879 2.356478 3.309811 22 O 6.182822 2.505046 2.908727 3.528449 4.515640 23 O 5.197604 3.528532 4.515712 2.505018 2.908681 11 12 13 14 15 11 H 0.000000 12 H 4.862995 0.000000 13 C 2.204915 3.507262 0.000000 14 H 2.483637 4.181989 1.122638 0.000000 15 H 2.605452 4.204159 1.126719 1.801649 0.000000 16 C 3.507329 2.204883 1.529827 2.195866 2.166607 17 H 4.182155 2.483582 2.195883 2.328073 2.908162 18 H 4.204127 2.605462 2.166614 2.908240 2.238623 19 C 4.449143 2.952681 3.410003 3.240882 4.483403 20 C 2.952662 4.449432 2.854079 2.280981 3.873568 21 O 4.133930 4.134163 3.311288 2.700889 4.338996 22 O 5.586195 3.101228 4.261970 4.101147 5.239399 23 O 3.101318 5.586581 3.373081 2.547430 4.185576 16 17 18 19 20 16 C 0.000000 17 H 1.122637 0.000000 18 H 1.126719 1.801657 0.000000 19 C 2.853797 2.280794 3.873367 0.000000 20 C 3.410526 3.241646 4.483944 2.277997 0.000000 21 O 3.311472 2.701328 4.339256 1.409290 1.409304 22 O 3.372496 2.546758 4.185068 1.219741 3.406053 23 O 4.262711 4.102130 5.240209 3.406054 1.219740 21 22 23 21 O 0.000000 22 O 2.236039 0.000000 23 O 2.236059 4.439617 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378902 0.700007 -0.587257 2 6 0 1.391184 1.349168 0.123353 3 6 0 1.390648 -1.349544 0.123975 4 6 0 2.378644 -0.701077 -0.586923 5 1 0 3.058001 1.262009 -1.243933 6 1 0 3.057529 -1.263656 -1.243327 7 6 0 -0.284020 0.695330 -1.094724 8 1 0 0.025938 1.343454 -1.920858 9 6 0 -0.284428 -0.695570 -1.094685 10 1 0 0.025246 -1.343888 -1.920774 11 1 0 1.221630 -2.431682 -0.003112 12 1 0 1.222576 2.431313 -0.004228 13 6 0 0.882947 -0.764679 1.399758 14 1 0 -0.137687 -1.163493 1.643827 15 1 0 1.568552 -1.119071 2.220640 16 6 0 0.883316 0.765148 1.399448 17 1 0 -0.137088 1.164580 1.643462 18 1 0 1.569208 1.119552 2.220085 19 6 0 -1.421771 1.139136 -0.240938 20 6 0 -1.422288 -1.138861 -0.240866 21 8 0 -2.113956 0.000318 0.217397 22 8 0 -1.869560 2.220057 0.103826 23 8 0 -1.870573 -2.219559 0.103948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2424787 0.8808434 0.6695229 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 471.2571524487 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.000026 0.016482 0.000037 Ang= 1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.469975025788E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 -0.007094342 0.005377999 -0.007774284 2 6 0.011154297 -0.008723839 0.011167180 3 6 0.011137344 0.008696060 0.011150450 4 6 -0.007067269 -0.005352141 -0.007763823 5 1 0.000083255 0.000857042 -0.001643078 6 1 0.000082749 -0.000857345 -0.001642948 7 6 0.001466147 -0.017176739 -0.006457406 8 1 -0.004138004 0.000366995 0.001292660 9 6 0.001399242 0.017182486 -0.006467835 10 1 -0.004151658 -0.000362624 0.001302348 11 1 -0.000723005 0.000480632 0.000409640 12 1 -0.000726406 -0.000485547 0.000409555 13 6 -0.004031355 -0.004926080 0.000807985 14 1 -0.001238802 -0.000768352 0.001471388 15 1 0.000687241 0.000575761 0.000218133 16 6 -0.004042063 0.004938802 0.000811154 17 1 -0.001242360 0.000768734 0.001475317 18 1 0.000688629 -0.000575039 0.000220506 19 6 0.003134348 0.000349120 -0.001739383 20 6 0.003147066 -0.000362832 -0.001732678 21 8 -0.000239016 0.000001980 0.004106424 22 8 0.000859135 -0.000841776 0.000187427 23 8 0.000854826 0.000836703 0.000191268 ------------------------------------------------------------------- Cartesian Forces: Max 0.017182486 RMS 0.005094999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016545321 RMS 0.002697501 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 --- -0.02902 0.00040 0.00109 0.00892 0.01082 Eigenvalues --- 0.01142 0.01214 0.01447 0.01624 0.01669 Eigenvalues --- 0.02013 0.02039 0.02477 0.02684 0.03181 Eigenvalues --- 0.03350 0.03558 0.03687 0.03857 0.03860 Eigenvalues --- 0.04078 0.04177 0.04971 0.05196 0.06302 Eigenvalues --- 0.06322 0.06447 0.06857 0.07049 0.07588 Eigenvalues --- 0.07916 0.08258 0.09799 0.10174 0.10223 Eigenvalues --- 0.10291 0.10705 0.11671 0.18194 0.24861 Eigenvalues --- 0.27661 0.28079 0.28648 0.30640 0.32124 Eigenvalues --- 0.32171 0.32246 0.32846 0.32940 0.33641 Eigenvalues --- 0.34550 0.34624 0.36358 0.36583 0.36774 Eigenvalues --- 0.38244 0.38534 0.43710 0.58563 0.67734 Eigenvalues --- 1.12798 1.12930 1.24179 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D73 1 0.46930 0.46909 0.21324 -0.21319 -0.17990 D65 D72 D64 D56 D54 1 0.17982 -0.17554 0.17548 -0.15018 0.15015 RFO step: Lambda0=6.836142512D-05 Lambda=-6.03959393D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06762776 RMS(Int)= 0.00143884 Iteration 2 RMS(Cart)= 0.00193219 RMS(Int)= 0.00060460 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00060459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60615 0.01218 0.00000 0.02410 0.02381 2.62996 R2 2.64767 -0.00175 0.00000 0.00012 -0.00051 2.64716 R3 2.07719 0.00057 0.00000 -0.00005 -0.00005 2.07714 R4 4.10446 0.00329 0.00000 0.01154 0.01173 4.11619 R5 2.08363 0.00032 0.00000 -0.00081 -0.00081 2.08281 R6 2.82033 0.00279 0.00000 -0.00424 -0.00424 2.81609 R7 2.60619 0.01215 0.00000 0.02408 0.02379 2.62998 R8 4.10497 0.00327 0.00000 0.01101 0.01120 4.11617 R9 2.08362 0.00031 0.00000 -0.00082 -0.00082 2.08281 R10 2.82035 0.00278 0.00000 -0.00427 -0.00428 2.81607 R11 2.07719 0.00056 0.00000 -0.00006 -0.00006 2.07713 R12 2.06892 -0.00027 0.00000 0.00000 0.00000 2.06891 R13 2.62842 0.01655 0.00000 0.00979 0.01038 2.63880 R14 2.81588 0.00304 0.00000 0.00067 0.00066 2.81653 R15 2.06892 -0.00027 0.00000 -0.00001 -0.00001 2.06890 R16 2.81578 0.00305 0.00000 0.00082 0.00081 2.81659 R17 2.12148 -0.00096 0.00000 -0.00120 -0.00120 2.12028 R18 2.12919 -0.00012 0.00000 0.00043 0.00043 2.12962 R19 2.89095 -0.00036 0.00000 -0.01363 -0.01365 2.87731 R20 2.12148 -0.00097 0.00000 -0.00120 -0.00120 2.12028 R21 2.12919 -0.00012 0.00000 0.00042 0.00042 2.12961 R22 2.66317 0.00125 0.00000 -0.00009 -0.00005 2.66312 R23 2.30498 0.00110 0.00000 0.00057 0.00057 2.30555 R24 2.66320 0.00125 0.00000 -0.00014 -0.00009 2.66311 R25 2.30497 0.00110 0.00000 0.00057 0.00057 2.30555 A1 2.06060 0.00003 0.00000 -0.00217 -0.00323 2.05737 A2 2.10556 0.00116 0.00000 -0.00107 -0.00066 2.10490 A3 2.10777 -0.00110 0.00000 0.00033 0.00068 2.10845 A4 1.69282 -0.00538 0.00000 -0.07644 -0.07647 1.61635 A5 2.10816 0.00016 0.00000 -0.00124 -0.00311 2.10505 A6 2.09449 -0.00207 0.00000 -0.01129 -0.00909 2.08540 A7 1.68365 -0.00082 0.00000 -0.01764 -0.01815 1.66550 A8 1.67022 0.00751 0.00000 0.09452 0.09328 1.76349 A9 2.01634 0.00155 0.00000 0.01413 0.01390 2.03024 A10 1.69278 -0.00538 0.00000 -0.07649 -0.07651 1.61627 A11 2.10816 0.00015 0.00000 -0.00121 -0.00308 2.10507 A12 2.09447 -0.00206 0.00000 -0.01129 -0.00909 2.08538 A13 1.68364 -0.00082 0.00000 -0.01767 -0.01818 1.66546 A14 1.67023 0.00750 0.00000 0.09456 0.09331 1.76353 A15 2.01638 0.00154 0.00000 0.01412 0.01389 2.03027 A16 2.06060 0.00003 0.00000 -0.00221 -0.00326 2.05734 A17 2.10778 -0.00110 0.00000 0.00033 0.00068 2.10846 A18 2.10554 0.00116 0.00000 -0.00102 -0.00061 2.10493 A19 1.59741 -0.00189 0.00000 0.01630 0.01667 1.61408 A20 1.87679 -0.00112 0.00000 -0.00076 -0.00159 1.87520 A21 1.74966 0.00325 0.00000 0.00356 0.00395 1.75362 A22 2.20445 0.00225 0.00000 -0.00533 -0.00519 2.19926 A23 2.06259 0.00052 0.00000 -0.00418 -0.00441 2.05817 A24 1.87297 -0.00258 0.00000 -0.00181 -0.00187 1.87110 A25 1.87638 -0.00109 0.00000 -0.00024 -0.00107 1.87530 A26 1.59771 -0.00191 0.00000 0.01591 0.01628 1.61400 A27 1.74957 0.00325 0.00000 0.00362 0.00402 1.75359 A28 2.20441 0.00226 0.00000 -0.00526 -0.00513 2.19928 A29 1.87312 -0.00260 0.00000 -0.00203 -0.00209 1.87103 A30 2.06257 0.00053 0.00000 -0.00411 -0.00434 2.05823 A31 1.93467 0.00075 0.00000 0.00116 0.00155 1.93622 A32 1.86767 -0.00077 0.00000 -0.00299 -0.00271 1.86495 A33 1.97319 0.00155 0.00000 0.00572 0.00460 1.97779 A34 1.85780 -0.00038 0.00000 -0.00541 -0.00557 1.85222 A35 1.93426 -0.00186 0.00000 -0.00583 -0.00578 1.92848 A36 1.89076 0.00064 0.00000 0.00695 0.00758 1.89834 A37 1.97313 0.00155 0.00000 0.00571 0.00459 1.97773 A38 1.93470 0.00075 0.00000 0.00116 0.00155 1.93624 A39 1.86765 -0.00077 0.00000 -0.00295 -0.00268 1.86497 A40 1.93428 -0.00186 0.00000 -0.00584 -0.00579 1.92849 A41 1.89077 0.00064 0.00000 0.00696 0.00759 1.89837 A42 1.85781 -0.00038 0.00000 -0.00543 -0.00559 1.85222 A43 1.89725 0.00185 0.00000 0.00221 0.00219 1.89944 A44 2.35492 -0.00058 0.00000 -0.00062 -0.00069 2.35423 A45 2.03071 -0.00126 0.00000 -0.00115 -0.00121 2.02950 A46 1.89719 0.00186 0.00000 0.00229 0.00227 1.89946 A47 2.35496 -0.00058 0.00000 -0.00073 -0.00080 2.35416 A48 2.03072 -0.00126 0.00000 -0.00112 -0.00118 2.02954 A49 1.88219 0.00152 0.00000 0.00008 0.00017 1.88236 D1 -1.14934 -0.00475 0.00000 -0.05025 -0.04930 -1.19864 D2 -2.92675 -0.00040 0.00000 0.01956 0.01991 -2.90683 D3 0.60884 0.00032 0.00000 0.01177 0.01186 0.62071 D4 1.84756 -0.00416 0.00000 -0.07286 -0.07227 1.77529 D5 0.07015 0.00019 0.00000 -0.00305 -0.00305 0.06710 D6 -2.67744 0.00092 0.00000 -0.01084 -0.01110 -2.68855 D7 0.00003 0.00000 0.00000 -0.00013 -0.00013 -0.00010 D8 2.99671 0.00079 0.00000 -0.02280 -0.02317 2.97353 D9 -2.99668 -0.00079 0.00000 0.02263 0.02300 -2.97367 D10 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D11 -1.24650 0.00146 0.00000 0.03623 0.03503 -1.21147 D12 1.00529 0.00277 0.00000 0.03719 0.03613 1.04142 D13 2.95970 0.00092 0.00000 0.03644 0.03519 2.99489 D14 0.88632 0.00031 0.00000 0.01500 0.01558 0.90191 D15 3.13812 0.00162 0.00000 0.01596 0.01668 -3.12838 D16 -1.19066 -0.00023 0.00000 0.01521 0.01575 -1.17491 D17 2.92071 0.00308 0.00000 0.04314 0.04398 2.96470 D18 -1.11068 0.00439 0.00000 0.04410 0.04508 -1.06560 D19 0.84373 0.00254 0.00000 0.04335 0.04415 0.88788 D20 -0.58061 -0.00072 0.00000 -0.01325 -0.01346 -0.59407 D21 -2.76467 -0.00003 0.00000 -0.01078 -0.01049 -2.77516 D22 1.49958 0.00047 0.00000 -0.00324 -0.00312 1.49646 D23 1.19038 -0.00293 0.00000 -0.04796 -0.04929 1.14109 D24 -0.99368 -0.00223 0.00000 -0.04549 -0.04632 -1.04000 D25 -3.01261 -0.00173 0.00000 -0.03795 -0.03895 -3.05156 D26 2.93511 0.00021 0.00000 -0.01767 -0.01774 2.91736 D27 0.75105 0.00091 0.00000 -0.01520 -0.01478 0.73627 D28 -1.26789 0.00141 0.00000 -0.00765 -0.00740 -1.27529 D29 1.14936 0.00475 0.00000 0.05033 0.04938 1.19874 D30 -1.84751 0.00415 0.00000 0.07286 0.07227 -1.77524 D31 2.92672 0.00040 0.00000 -0.01954 -0.01989 2.90683 D32 -0.07015 -0.00020 0.00000 0.00299 0.00300 -0.06715 D33 -0.60881 -0.00032 0.00000 -0.01170 -0.01179 -0.62061 D34 2.67750 -0.00092 0.00000 0.01082 0.01109 2.68859 D35 -1.00553 -0.00278 0.00000 -0.03707 -0.03600 -1.04153 D36 1.24623 -0.00146 0.00000 -0.03605 -0.03485 1.21138 D37 -2.95993 -0.00092 0.00000 -0.03626 -0.03502 -2.99495 D38 -3.13834 -0.00163 0.00000 -0.01585 -0.01657 3.12827 D39 -0.88658 -0.00031 0.00000 -0.01484 -0.01543 -0.90201 D40 1.19044 0.00024 0.00000 -0.01505 -0.01559 1.17484 D41 1.11041 -0.00439 0.00000 -0.04398 -0.04496 1.06545 D42 -2.92101 -0.00307 0.00000 -0.04297 -0.04381 -2.96482 D43 -0.84399 -0.00253 0.00000 -0.04318 -0.04398 -0.88797 D44 2.76450 0.00003 0.00000 0.01111 0.01082 2.77532 D45 -1.49978 -0.00047 0.00000 0.00357 0.00346 -1.49632 D46 0.58045 0.00072 0.00000 0.01356 0.01376 0.59421 D47 0.99355 0.00223 0.00000 0.04585 0.04669 1.04024 D48 3.01246 0.00173 0.00000 0.03832 0.03932 3.05178 D49 -1.19050 0.00292 0.00000 0.04830 0.04962 -1.14087 D50 -0.75117 -0.00091 0.00000 0.01558 0.01516 -0.73602 D51 1.26774 -0.00141 0.00000 0.00804 0.00779 1.27553 D52 -2.93522 -0.00021 0.00000 0.01803 0.01810 -2.91713 D53 0.00014 0.00000 0.00000 -0.00009 -0.00009 0.00005 D54 -1.84071 0.00231 0.00000 -0.01857 -0.01841 -1.85911 D55 1.86905 0.00210 0.00000 0.00304 0.00311 1.87215 D56 1.84095 -0.00231 0.00000 0.01844 0.01827 1.85922 D57 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00006 D58 -2.57333 -0.00021 0.00000 0.02157 0.02147 -2.55186 D59 -1.86897 -0.00210 0.00000 -0.00303 -0.00309 -1.87207 D60 2.57336 0.00021 0.00000 -0.02151 -0.02141 2.55196 D61 -0.00007 0.00000 0.00000 0.00011 0.00011 0.00004 D62 -1.99382 0.00119 0.00000 0.00650 0.00715 -1.98667 D63 1.17630 0.00039 0.00000 -0.01420 -0.01367 1.16262 D64 2.59069 0.00143 0.00000 -0.01339 -0.01331 2.57738 D65 -0.52238 0.00062 0.00000 -0.03410 -0.03413 -0.55651 D66 -0.03645 0.00047 0.00000 0.00655 0.00642 -0.03003 D67 3.13366 -0.00034 0.00000 -0.01415 -0.01440 3.11926 D68 1.99349 -0.00118 0.00000 -0.00615 -0.00680 1.98669 D69 -1.17670 -0.00037 0.00000 0.01467 0.01414 -1.16256 D70 0.03657 -0.00047 0.00000 -0.00673 -0.00660 0.02997 D71 -3.13362 0.00034 0.00000 0.01409 0.01434 -3.11928 D72 -2.59072 -0.00143 0.00000 0.01335 0.01326 -2.57746 D73 0.52228 -0.00062 0.00000 0.03417 0.03420 0.55648 D74 0.00010 0.00000 0.00000 -0.00021 -0.00021 -0.00012 D75 2.18438 0.00072 0.00000 0.00110 0.00077 2.18515 D76 -2.06670 -0.00040 0.00000 -0.00462 -0.00478 -2.07148 D77 -2.18417 -0.00072 0.00000 -0.00155 -0.00122 -2.18539 D78 0.00011 0.00000 0.00000 -0.00024 -0.00024 -0.00013 D79 2.03221 -0.00112 0.00000 -0.00595 -0.00578 2.02643 D80 2.06694 0.00041 0.00000 0.00415 0.00430 2.07124 D81 -2.03196 0.00112 0.00000 0.00546 0.00529 -2.02668 D82 0.00014 0.00000 0.00000 -0.00026 -0.00026 -0.00012 D83 0.05919 -0.00065 0.00000 -0.01070 -0.01049 0.04870 D84 -3.10494 -0.00001 0.00000 0.00565 0.00596 -3.09898 D85 -0.05923 0.00065 0.00000 0.01077 0.01055 -0.04867 D86 3.10496 0.00001 0.00000 -0.00568 -0.00599 3.09897 Item Value Threshold Converged? Maximum Force 0.016545 0.000450 NO RMS Force 0.002698 0.000300 NO Maximum Displacement 0.263454 0.001800 NO RMS Displacement 0.067452 0.001200 NO Predicted change in Energy=-3.251937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.205216 -0.700136 -0.746238 2 6 0 -1.301145 -1.351093 0.087899 3 6 0 -1.300967 1.351223 0.088357 4 6 0 -2.205095 0.700679 -0.746059 5 1 0 -2.782295 -1.262897 -1.493543 6 1 0 -2.782038 1.263744 -1.493235 7 6 0 0.409811 -0.698089 -1.091398 8 1 0 0.135289 -1.341605 -1.933514 9 6 0 0.409841 0.698301 -1.091181 10 1 0 0.135298 1.342105 -1.933062 11 1 0 -1.103644 2.429140 -0.029734 12 1 0 -1.104063 -2.429021 -0.030535 13 6 0 -0.973564 0.761105 1.416989 14 1 0 0.005205 1.153856 1.799939 15 1 0 -1.759980 1.123550 2.138231 16 6 0 -0.973570 -0.761501 1.416737 17 1 0 0.005239 -1.154396 1.799430 18 1 0 -1.759897 -1.124203 2.137944 19 6 0 1.529334 -1.139140 -0.211869 20 6 0 1.529461 1.138940 -0.211521 21 8 0 2.205880 -0.000205 0.268901 22 8 0 1.963102 -2.219407 0.153334 23 8 0 1.963302 2.219072 0.153993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391717 0.000000 3 C 2.392131 2.702317 0.000000 4 C 1.400814 2.392150 1.391727 0.000000 5 H 1.099174 2.168534 3.395639 2.178881 0.000000 6 H 2.178888 3.395645 2.168560 1.099171 2.526642 7 C 2.637709 2.178194 2.918607 2.985556 3.266538 8 H 2.701679 2.479827 3.660890 3.325412 2.951620 9 C 2.985488 2.918514 2.178183 2.637614 3.768013 10 H 3.325253 3.660734 2.479733 2.701452 3.935932 11 H 3.393996 3.787217 1.102173 2.171151 4.311814 12 H 2.171132 1.102178 3.787236 3.394005 2.513304 13 C 2.886476 2.516976 1.490200 2.489798 3.979860 14 H 3.847891 3.303392 2.162072 3.401897 4.945490 15 H 3.441544 3.246267 2.112939 2.948911 4.464307 16 C 2.489816 1.490213 2.517020 2.886574 3.463035 17 H 3.401895 2.162097 3.303343 3.847908 4.315760 18 H 2.949008 2.112963 3.246407 3.441782 3.775212 19 C 3.798044 2.854189 3.781885 4.197172 4.499793 20 C 4.197134 3.781832 2.854175 3.797988 5.099376 21 O 4.580194 3.762563 3.762570 4.580184 5.438978 22 O 4.526842 3.378396 4.838158 5.168141 5.113307 23 O 5.168050 4.838085 3.378302 4.526715 6.112215 6 7 8 9 10 6 H 0.000000 7 C 3.768045 0.000000 8 H 3.936049 1.094822 0.000000 9 C 3.266415 1.396391 2.223988 0.000000 10 H 2.951345 2.223994 2.683710 1.094816 0.000000 11 H 2.513362 3.632801 4.402028 2.532412 2.517793 12 H 4.311799 2.532464 2.517895 3.632771 4.401933 13 C 3.463037 3.214806 4.108140 2.865078 3.576308 14 H 4.315761 3.457345 4.492539 2.954629 3.740008 15 H 3.775156 4.296145 5.123293 3.913829 4.496140 16 C 3.979964 2.865049 3.576349 3.214732 4.108029 17 H 4.945499 2.954451 3.739897 3.457140 4.492319 18 H 4.464585 3.913803 4.496194 4.296106 5.123234 19 C 5.099380 1.490445 2.224503 2.324359 3.326021 20 C 4.499710 2.324323 3.325970 1.490474 2.224561 21 O 5.438935 2.358668 3.307163 2.358705 3.307226 22 O 6.112274 2.505290 2.909704 3.531920 4.514232 23 O 5.113146 3.531878 4.514170 2.505283 2.909720 11 12 13 14 15 11 H 0.000000 12 H 4.858161 0.000000 13 C 2.211848 3.505604 0.000000 14 H 2.490702 4.173502 1.122005 0.000000 15 H 2.614463 4.213613 1.126945 1.797565 0.000000 16 C 3.505623 2.211843 1.522606 2.184820 2.166197 17 H 4.173391 2.490781 2.184825 2.308252 2.901693 18 H 4.213756 2.614378 2.166213 2.901617 2.247752 19 C 4.438284 2.937934 3.539578 3.410010 4.632745 20 C 2.937840 4.438305 3.009973 2.523796 4.042523 21 O 4.116291 4.116374 3.465049 2.918716 4.526065 22 O 5.572023 3.079814 4.370845 4.233624 5.382984 23 O 3.079617 5.572033 3.513690 2.770914 4.358922 16 17 18 19 20 16 C 0.000000 17 H 1.122002 0.000000 18 H 1.126943 1.797556 0.000000 19 C 3.009900 2.523573 4.042385 0.000000 20 C 3.539501 3.409775 4.632674 2.278081 0.000000 21 O 3.464968 2.918475 4.525933 1.409265 1.409255 22 O 3.513648 2.770759 4.358769 1.220043 3.405828 23 O 4.370762 4.233410 5.382913 3.405844 1.220042 21 22 23 21 O 0.000000 22 O 2.235431 0.000000 23 O 2.235451 4.438479 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296386 0.700461 -0.701484 2 6 0 1.379800 1.351201 0.119055 3 6 0 1.379908 -1.351116 0.119119 4 6 0 2.296414 -0.700354 -0.701509 5 1 0 2.884579 1.263393 -1.439942 6 1 0 2.884591 -1.263249 -1.440004 7 6 0 -0.313154 0.698188 -1.085938 8 1 0 -0.026065 1.341855 -1.923736 9 6 0 -0.313036 -0.698203 -1.085923 10 1 0 -0.025791 -1.341854 -1.923673 11 1 0 1.184500 -2.429036 -0.002082 12 1 0 1.184406 2.429125 -0.002174 13 6 0 1.032494 -0.761226 1.442762 14 1 0 0.048117 -1.154137 1.810890 15 1 0 1.808012 -1.123694 2.175699 16 6 0 1.032339 0.761380 1.442731 17 1 0 0.047842 1.154115 1.810714 18 1 0 1.807689 1.124059 2.175735 19 6 0 -1.445826 1.138992 -0.223284 20 6 0 -1.445712 -1.139089 -0.223267 21 8 0 -2.129404 -0.000085 0.247091 22 8 0 -1.885156 2.219159 0.135510 23 8 0 -1.884886 -2.219320 0.135524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2183457 0.8669584 0.6686322 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 469.3464222451 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 -0.000064 -0.018721 -0.000109 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) = -0.488005543073E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001386607 0.004126978 -0.001426808 2 6 0.003893077 -0.002018393 -0.000059907 3 6 0.003889192 0.002005347 -0.000078626 4 6 -0.001383878 -0.004125751 -0.001410190 5 1 -0.000015188 0.000778942 -0.000600887 6 1 -0.000015336 -0.000778070 -0.000600099 7 6 0.002672496 -0.015133203 -0.001942768 8 1 -0.004487009 0.000331620 0.001792034 9 6 0.002705076 0.015126242 -0.001920849 10 1 -0.004480549 -0.000330839 0.001788989 11 1 -0.001082826 0.000330894 0.001197799 12 1 -0.001080525 -0.000328370 0.001195944 13 6 -0.000673518 0.000002311 -0.000740582 14 1 0.001359872 -0.000109485 -0.001532472 15 1 0.000229312 0.000298070 0.000178985 16 6 -0.000678079 0.000003276 -0.000759255 17 1 0.001360231 0.000108803 -0.001532585 18 1 0.000228422 -0.000296938 0.000177937 19 6 -0.000560850 0.000763544 0.001668519 20 6 -0.000580542 -0.000757974 0.001660084 21 8 -0.000644110 0.000002960 0.003081237 22 8 0.000362790 -0.000172967 -0.000069646 23 8 0.000368547 0.000173002 -0.000066853 ------------------------------------------------------------------- Cartesian Forces: Max 0.015133203 RMS 0.003051820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010502308 RMS 0.001387457 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03831 0.00040 0.00109 0.00892 0.01142 Eigenvalues --- 0.01163 0.01448 0.01532 0.01620 0.01716 Eigenvalues --- 0.02009 0.02058 0.02685 0.02708 0.03161 Eigenvalues --- 0.03349 0.03560 0.03757 0.03857 0.04016 Eigenvalues --- 0.04182 0.04208 0.04975 0.05886 0.06219 Eigenvalues --- 0.06289 0.06445 0.06849 0.07047 0.07579 Eigenvalues --- 0.08051 0.08784 0.09749 0.10129 0.10250 Eigenvalues --- 0.10351 0.11709 0.12759 0.18165 0.24827 Eigenvalues --- 0.27653 0.28277 0.28632 0.30623 0.32124 Eigenvalues --- 0.32170 0.32243 0.32870 0.32931 0.33638 Eigenvalues --- 0.34557 0.34611 0.36361 0.36550 0.36777 Eigenvalues --- 0.38244 0.38509 0.43703 0.58517 0.67593 Eigenvalues --- 1.12796 1.12978 1.24879 Eigenvectors required to have negative eigenvalues: R4 R8 D73 D65 D60 1 0.51312 0.51308 -0.18739 0.18721 0.17862 D58 D72 D64 D54 D56 1 -0.17851 -0.14585 0.14574 0.14046 -0.14024 RFO step: Lambda0=4.033397225D-05 Lambda=-1.78821841D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02319990 RMS(Int)= 0.00020773 Iteration 2 RMS(Cart)= 0.00019931 RMS(Int)= 0.00011043 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62996 0.00394 0.00000 0.00989 0.00986 2.63983 R2 2.64716 -0.00102 0.00000 -0.00582 -0.00588 2.64128 R3 2.07714 0.00002 0.00000 -0.00007 -0.00007 2.07707 R4 4.11619 -0.00408 0.00000 -0.03152 -0.03151 4.08468 R5 2.08281 0.00000 0.00000 0.00053 0.00053 2.08334 R6 2.81609 -0.00146 0.00000 -0.00089 -0.00087 2.81522 R7 2.62998 0.00393 0.00000 0.01012 0.01009 2.64008 R8 4.11617 -0.00407 0.00000 -0.03272 -0.03271 4.08346 R9 2.08281 0.00000 0.00000 0.00051 0.00051 2.08332 R10 2.81607 -0.00145 0.00000 -0.00090 -0.00089 2.81518 R11 2.07713 0.00002 0.00000 -0.00009 -0.00009 2.07704 R12 2.06891 -0.00045 0.00000 -0.00246 -0.00246 2.06646 R13 2.63880 0.01050 0.00000 0.00818 0.00832 2.64712 R14 2.81653 0.00081 0.00000 -0.00018 -0.00014 2.81639 R15 2.06890 -0.00045 0.00000 -0.00240 -0.00240 2.06650 R16 2.81659 0.00080 0.00000 -0.00005 -0.00002 2.81657 R17 2.12028 0.00062 0.00000 0.00265 0.00265 2.12293 R18 2.12962 0.00005 0.00000 -0.00036 -0.00036 2.12925 R19 2.87731 0.00074 0.00000 -0.00204 -0.00201 2.87529 R20 2.12028 0.00063 0.00000 0.00265 0.00265 2.12293 R21 2.12961 0.00005 0.00000 -0.00038 -0.00038 2.12923 R22 2.66312 0.00167 0.00000 -0.00168 -0.00177 2.66135 R23 2.30555 0.00026 0.00000 0.00041 0.00041 2.30596 R24 2.66311 0.00167 0.00000 -0.00172 -0.00182 2.66129 R25 2.30555 0.00026 0.00000 0.00041 0.00041 2.30596 A1 2.05737 0.00035 0.00000 0.00144 0.00143 2.05880 A2 2.10490 0.00069 0.00000 -0.00327 -0.00334 2.10156 A3 2.10845 -0.00097 0.00000 -0.00075 -0.00082 2.10763 A4 1.61635 0.00116 0.00000 -0.00019 -0.00017 1.61619 A5 2.10505 0.00084 0.00000 0.00538 0.00532 2.11037 A6 2.08540 -0.00060 0.00000 0.00136 0.00134 2.08675 A7 1.66550 0.00034 0.00000 0.01370 0.01365 1.67915 A8 1.76349 -0.00193 0.00000 -0.01126 -0.01128 1.75222 A9 2.03024 -0.00008 0.00000 -0.00741 -0.00734 2.02290 A10 1.61627 0.00116 0.00000 -0.00013 -0.00011 1.61617 A11 2.10507 0.00084 0.00000 0.00545 0.00539 2.11046 A12 2.08538 -0.00060 0.00000 0.00096 0.00095 2.08634 A13 1.66546 0.00034 0.00000 0.01379 0.01374 1.67920 A14 1.76353 -0.00193 0.00000 -0.01105 -0.01107 1.75246 A15 2.03027 -0.00009 0.00000 -0.00722 -0.00715 2.02312 A16 2.05734 0.00036 0.00000 0.00138 0.00137 2.05871 A17 2.10846 -0.00098 0.00000 -0.00075 -0.00082 2.10765 A18 2.10493 0.00069 0.00000 -0.00317 -0.00323 2.10170 A19 1.61408 -0.00083 0.00000 -0.02156 -0.02135 1.59273 A20 1.87520 -0.00048 0.00000 0.00215 0.00214 1.87734 A21 1.75362 -0.00036 0.00000 -0.01957 -0.01952 1.73410 A22 2.19926 0.00006 0.00000 -0.00137 -0.00175 2.19752 A23 2.05817 0.00213 0.00000 0.02645 0.02604 2.08421 A24 1.87110 -0.00108 0.00000 -0.00132 -0.00141 1.86969 A25 1.87530 -0.00048 0.00000 0.00324 0.00323 1.87854 A26 1.61400 -0.00082 0.00000 -0.02241 -0.02221 1.59178 A27 1.75359 -0.00036 0.00000 -0.01892 -0.01887 1.73473 A28 2.19928 0.00006 0.00000 -0.00140 -0.00176 2.19752 A29 1.87103 -0.00107 0.00000 -0.00153 -0.00160 1.86943 A30 2.05823 0.00212 0.00000 0.02623 0.02582 2.08405 A31 1.93622 -0.00134 0.00000 -0.00900 -0.00899 1.92723 A32 1.86495 0.00017 0.00000 0.00367 0.00367 1.86862 A33 1.97779 0.00091 0.00000 0.00257 0.00255 1.98034 A34 1.85222 0.00052 0.00000 0.00253 0.00254 1.85476 A35 1.92848 0.00052 0.00000 0.00023 0.00025 1.92872 A36 1.89834 -0.00081 0.00000 0.00034 0.00031 1.89865 A37 1.97773 0.00092 0.00000 0.00239 0.00237 1.98010 A38 1.93624 -0.00134 0.00000 -0.00898 -0.00897 1.92727 A39 1.86497 0.00017 0.00000 0.00371 0.00371 1.86868 A40 1.92849 0.00052 0.00000 0.00025 0.00026 1.92875 A41 1.89837 -0.00081 0.00000 0.00044 0.00041 1.89878 A42 1.85222 0.00052 0.00000 0.00255 0.00255 1.85477 A43 1.89944 0.00030 0.00000 0.00085 0.00088 1.90032 A44 2.35423 0.00001 0.00000 0.00110 0.00102 2.35524 A45 2.02950 -0.00030 0.00000 -0.00184 -0.00193 2.02757 A46 1.89946 0.00030 0.00000 0.00094 0.00096 1.90042 A47 2.35416 0.00002 0.00000 0.00105 0.00097 2.35513 A48 2.02954 -0.00031 0.00000 -0.00188 -0.00196 2.02759 A49 1.88236 0.00158 0.00000 0.00204 0.00197 1.88433 D1 -1.19864 0.00021 0.00000 0.00352 0.00353 -1.19511 D2 -2.90683 -0.00099 0.00000 -0.01306 -0.01307 -2.91990 D3 0.62071 -0.00146 0.00000 -0.00945 -0.00945 0.61126 D4 1.77529 0.00054 0.00000 -0.01382 -0.01380 1.76149 D5 0.06710 -0.00066 0.00000 -0.03040 -0.03040 0.03670 D6 -2.68855 -0.00113 0.00000 -0.02678 -0.02678 -2.71532 D7 -0.00010 0.00000 0.00000 -0.00043 -0.00043 -0.00053 D8 2.97353 0.00050 0.00000 -0.01773 -0.01774 2.95579 D9 -2.97367 -0.00050 0.00000 0.01720 0.01721 -2.95646 D10 -0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00014 D11 -1.21147 -0.00027 0.00000 0.00888 0.00903 -1.20244 D12 1.04142 -0.00071 0.00000 -0.00143 -0.00144 1.03998 D13 2.99489 -0.00221 0.00000 -0.01026 -0.01029 2.98460 D14 0.90191 0.00078 0.00000 0.01580 0.01596 0.91787 D15 -3.12838 0.00034 0.00000 0.00549 0.00549 -3.12290 D16 -1.17491 -0.00116 0.00000 -0.00334 -0.00336 -1.17827 D17 2.96470 0.00038 0.00000 0.00943 0.00955 2.97425 D18 -1.06560 -0.00007 0.00000 -0.00088 -0.00092 -1.06651 D19 0.88788 -0.00156 0.00000 -0.00971 -0.00977 0.87811 D20 -0.59407 0.00124 0.00000 0.00966 0.00967 -0.58440 D21 -2.77516 0.00091 0.00000 0.01461 0.01459 -2.76057 D22 1.49646 0.00089 0.00000 0.01411 0.01411 1.51057 D23 1.14109 0.00127 0.00000 0.00301 0.00304 1.14413 D24 -1.04000 0.00094 0.00000 0.00795 0.00796 -1.03204 D25 -3.05156 0.00092 0.00000 0.00746 0.00748 -3.04408 D26 2.91736 0.00058 0.00000 0.01045 0.01048 2.92784 D27 0.73627 0.00026 0.00000 0.01540 0.01541 0.75168 D28 -1.27529 0.00023 0.00000 0.01491 0.01492 -1.26037 D29 1.19874 -0.00021 0.00000 -0.00326 -0.00327 1.19548 D30 -1.77524 -0.00054 0.00000 0.01376 0.01374 -1.76150 D31 2.90683 0.00099 0.00000 0.01348 0.01348 2.92032 D32 -0.06715 0.00066 0.00000 0.03049 0.03049 -0.03666 D33 -0.62061 0.00145 0.00000 0.00951 0.00951 -0.61110 D34 2.68859 0.00113 0.00000 0.02652 0.02651 2.71511 D35 -1.04153 0.00072 0.00000 0.00275 0.00275 -1.03878 D36 1.21138 0.00027 0.00000 -0.00764 -0.00780 1.20358 D37 -2.99495 0.00220 0.00000 0.01118 0.01121 -2.98374 D38 3.12827 -0.00033 0.00000 -0.00426 -0.00427 3.12400 D39 -0.90201 -0.00078 0.00000 -0.01465 -0.01481 -0.91682 D40 1.17484 0.00115 0.00000 0.00418 0.00420 1.17904 D41 1.06545 0.00007 0.00000 0.00184 0.00187 1.06733 D42 -2.96482 -0.00038 0.00000 -0.00855 -0.00867 -2.97349 D43 -0.88797 0.00156 0.00000 0.01028 0.01034 -0.87763 D44 2.77532 -0.00091 0.00000 -0.01267 -0.01265 2.76267 D45 -1.49632 -0.00088 0.00000 -0.01222 -0.01222 -1.50854 D46 0.59421 -0.00124 0.00000 -0.00781 -0.00782 0.58639 D47 1.04024 -0.00094 0.00000 -0.00610 -0.00611 1.03413 D48 3.05178 -0.00092 0.00000 -0.00565 -0.00567 3.04611 D49 -1.14087 -0.00127 0.00000 -0.00125 -0.00128 -1.14215 D50 -0.73602 -0.00026 0.00000 -0.01382 -0.01383 -0.74984 D51 1.27553 -0.00023 0.00000 -0.01337 -0.01339 1.26214 D52 -2.91713 -0.00059 0.00000 -0.00897 -0.00899 -2.92612 D53 0.00005 0.00000 0.00000 -0.00075 -0.00075 -0.00071 D54 -1.85911 0.00149 0.00000 0.02752 0.02734 -1.83177 D55 1.87215 -0.00107 0.00000 -0.02142 -0.02137 1.85078 D56 1.85922 -0.00149 0.00000 -0.02878 -0.02860 1.83062 D57 0.00006 0.00000 0.00000 -0.00051 -0.00051 -0.00044 D58 -2.55186 -0.00256 0.00000 -0.04944 -0.04922 -2.60108 D59 -1.87207 0.00107 0.00000 0.02102 0.02097 -1.85110 D60 2.55196 0.00256 0.00000 0.04929 0.04907 2.60103 D61 0.00004 0.00000 0.00000 0.00035 0.00035 0.00039 D62 -1.98667 0.00127 0.00000 0.01646 0.01629 -1.97038 D63 1.16262 0.00039 0.00000 -0.00225 -0.00246 1.16016 D64 2.57738 0.00187 0.00000 0.04552 0.04594 2.62331 D65 -0.55651 0.00099 0.00000 0.02680 0.02718 -0.52933 D66 -0.03003 0.00025 0.00000 0.01038 0.01032 -0.01972 D67 3.11926 -0.00063 0.00000 -0.00834 -0.00844 3.11082 D68 1.98669 -0.00127 0.00000 -0.01566 -0.01550 1.97119 D69 -1.16256 -0.00039 0.00000 0.00319 0.00339 -1.15917 D70 0.02997 -0.00024 0.00000 -0.01097 -0.01091 0.01906 D71 -3.11928 0.00063 0.00000 0.00788 0.00798 -3.11130 D72 -2.57746 -0.00187 0.00000 -0.04541 -0.04581 -2.62327 D73 0.55648 -0.00099 0.00000 -0.02656 -0.02692 0.52955 D74 -0.00012 0.00000 0.00000 -0.00134 -0.00134 -0.00146 D75 2.18515 -0.00068 0.00000 -0.01124 -0.01124 2.17391 D76 -2.07148 -0.00023 0.00000 -0.00777 -0.00776 -2.07924 D77 -2.18539 0.00068 0.00000 0.00848 0.00847 -2.17693 D78 -0.00013 0.00000 0.00000 -0.00143 -0.00143 -0.00156 D79 2.02643 0.00044 0.00000 0.00204 0.00204 2.02848 D80 2.07124 0.00023 0.00000 0.00509 0.00508 2.07633 D81 -2.02668 -0.00044 0.00000 -0.00481 -0.00481 -2.03149 D82 -0.00012 0.00000 0.00000 -0.00134 -0.00134 -0.00146 D83 0.04870 -0.00033 0.00000 -0.01714 -0.01706 0.03164 D84 -3.09898 0.00037 0.00000 -0.00233 -0.00226 -3.10124 D85 -0.04867 0.00033 0.00000 0.01735 0.01728 -0.03139 D86 3.09897 -0.00036 0.00000 0.00244 0.00237 3.10134 Item Value Threshold Converged? Maximum Force 0.010502 0.000450 NO RMS Force 0.001387 0.000300 NO Maximum Displacement 0.083530 0.001800 NO RMS Displacement 0.023278 0.001200 NO Predicted change in Energy=-8.987698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202783 -0.698648 -0.753480 2 6 0 -1.292418 -1.353560 0.079441 3 6 0 -1.292330 1.354047 0.079396 4 6 0 -2.202577 0.699057 -0.753815 5 1 0 -2.770168 -1.260860 -1.508527 6 1 0 -2.769678 1.261086 -1.509192 7 6 0 0.401414 -0.700298 -1.093740 8 1 0 0.101596 -1.341065 -1.927596 9 6 0 0.401292 0.700496 -1.092733 10 1 0 0.101726 1.342432 -1.925814 11 1 0 -1.101967 2.434593 -0.028146 12 1 0 -1.102276 -2.434161 -0.028086 13 6 0 -0.949134 0.760944 1.402175 14 1 0 0.038603 1.155156 1.764128 15 1 0 -1.722200 1.123159 2.137525 16 6 0 -0.948079 -0.760596 1.402007 17 1 0 0.040755 -1.153548 1.762332 18 1 0 -1.719528 -1.124174 2.138363 19 6 0 1.504202 -1.139714 -0.192641 20 6 0 1.504513 1.138462 -0.191305 21 8 0 2.161678 -0.000992 0.311760 22 8 0 1.928497 -2.218779 0.187657 23 8 0 1.929148 2.216982 0.190155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396937 0.000000 3 C 2.395029 2.707607 0.000000 4 C 1.397705 2.394983 1.397069 0.000000 5 H 1.099137 2.171171 3.397535 2.175551 0.000000 6 H 2.175552 3.397415 2.171362 1.099124 2.521945 7 C 2.626332 2.161520 2.909527 2.975653 3.247339 8 H 2.664848 2.443692 3.637949 3.293794 2.903288 9 C 2.975552 2.908916 2.160872 2.625834 3.752061 10 H 3.294106 3.637727 2.442210 2.664081 3.898593 11 H 3.399281 3.794464 1.102444 2.179455 4.316341 12 H 2.179293 1.102458 3.794495 3.399176 2.519962 13 C 2.889445 2.517657 1.489731 2.494642 3.984475 14 H 3.846915 3.302036 2.156215 3.401610 4.943339 15 H 3.450776 3.248779 2.115182 2.961498 4.480567 16 C 2.494844 1.489750 2.517841 2.889969 3.470083 17 H 3.401428 2.156264 3.301125 3.846515 4.314084 18 H 2.962662 2.115231 3.250142 3.452854 3.797675 19 C 3.775026 2.817950 3.756786 4.175669 4.473977 20 C 4.175531 3.755835 2.818170 3.775184 5.075896 21 O 4.546425 3.716744 3.717565 4.546673 5.405905 22 O 4.501557 3.336855 4.811500 5.144503 5.086462 23 O 5.144337 4.810355 3.336891 4.501814 6.088060 6 7 8 9 10 6 H 0.000000 7 C 3.751726 0.000000 8 H 3.897495 1.093522 0.000000 9 C 3.246960 1.400795 2.225935 0.000000 10 H 2.902611 2.225961 2.683497 1.093547 0.000000 11 H 2.520294 3.636370 4.394550 2.529867 2.498567 12 H 4.316104 2.530411 2.500461 3.635968 4.394729 13 C 3.469954 3.191989 4.075518 2.837581 3.538070 14 H 4.314196 3.426624 4.456896 2.915462 3.695231 15 H 3.796681 4.275021 5.091547 3.888757 4.459318 16 C 3.985034 2.837872 3.539070 3.190505 4.074212 17 H 4.942860 2.914216 3.695191 3.423283 4.453768 18 H 4.482961 3.889030 4.460444 4.274024 5.091036 19 C 5.075746 1.490372 2.240070 2.326575 3.336446 20 C 4.474435 2.326426 3.336306 1.490464 2.240075 21 O 5.406198 2.358599 3.324823 2.358738 3.324894 22 O 6.087824 2.505942 2.929547 3.534674 4.526154 23 O 5.087286 3.534527 4.525983 2.505968 2.929443 11 12 13 14 15 11 H 0.000000 12 H 4.868754 0.000000 13 C 2.206870 3.503968 0.000000 14 H 2.479940 4.170951 1.123404 0.000000 15 H 2.606661 4.210547 1.126753 1.800243 0.000000 16 C 3.504033 2.206753 1.521540 2.185126 2.165360 17 H 4.169698 2.480340 2.185148 2.308706 2.903821 18 H 4.211884 2.605872 2.165444 2.902830 2.247335 19 C 4.426607 2.914858 3.489240 3.353111 4.578203 20 C 2.915530 4.425565 2.949929 2.443950 3.979367 21 O 4.086439 4.085241 3.383297 2.820195 4.436400 22 O 5.557351 3.046066 4.316776 4.176170 5.319598 23 O 3.046746 5.556103 3.445801 2.679371 4.280308 16 17 18 19 20 16 C 0.000000 17 H 1.123405 0.000000 18 H 1.126740 1.800239 0.000000 19 C 2.949630 2.442087 3.978223 0.000000 20 C 3.487158 3.348521 4.576168 2.278176 0.000000 21 O 3.381748 2.816178 4.434160 1.408326 1.408295 22 O 3.446104 2.679157 4.279194 1.220260 3.405061 23 O 4.314277 4.171120 5.317111 3.405072 1.220259 21 22 23 21 O 0.000000 22 O 2.233463 0.000000 23 O 2.233442 4.435762 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.300620 0.700519 -0.665762 2 6 0 1.359796 1.354244 0.133569 3 6 0 1.361635 -1.353362 0.131762 4 6 0 2.301420 -0.697185 -0.667012 5 1 0 2.894966 1.263630 -1.399084 6 1 0 2.896294 -1.258314 -1.401405 7 6 0 -0.289316 0.700610 -1.101487 8 1 0 0.040485 1.342146 -1.923347 9 6 0 -0.288235 -0.700184 -1.101386 10 1 0 0.042198 -1.341351 -1.923313 11 1 0 1.176121 -2.433966 0.016596 12 1 0 1.172966 2.434786 0.019829 13 6 0 0.969642 -0.761388 1.441421 14 1 0 -0.030447 -1.156523 1.766578 15 1 0 1.715423 -1.123569 2.204447 16 6 0 0.967513 0.760150 1.442202 17 1 0 -0.034174 1.152180 1.766202 18 1 0 1.711123 1.123761 2.206646 19 6 0 -1.424784 1.138660 -0.241236 20 6 0 -1.423524 -1.139515 -0.241391 21 8 0 -2.099540 -0.000853 0.237925 22 8 0 -1.863534 2.217177 0.123915 23 8 0 -1.861122 -2.218584 0.123507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199785 0.8844598 0.6784461 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 470.8281929949 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000199 0.007733 -0.000239 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499556624526E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000886749 0.002278048 0.000066137 2 6 0.002731982 0.000926767 -0.002078659 3 6 0.002647453 -0.001051600 -0.002149928 4 6 0.000904395 -0.002225538 0.000167348 5 1 -0.000749519 0.000504621 0.000089753 6 1 -0.000744221 -0.000497556 0.000092519 7 6 0.000547856 -0.013429385 0.000527054 8 1 -0.001483966 -0.000003686 0.000497423 9 6 0.000700912 0.013448968 0.000491309 10 1 -0.001450213 -0.000012687 0.000471059 11 1 -0.001493732 0.000078796 0.000396285 12 1 -0.001486434 -0.000079025 0.000388005 13 6 -0.001167933 0.000668878 0.000249047 14 1 0.000427663 -0.000473047 -0.000477374 15 1 0.000301366 0.000334491 0.000200735 16 6 -0.001193763 -0.000637002 0.000174278 17 1 0.000415408 0.000468029 -0.000463639 18 1 0.000300977 -0.000325354 0.000202000 19 6 -0.000903630 0.000119230 -0.000193536 20 6 -0.000958903 -0.000094179 -0.000154299 21 8 0.000594993 -0.000003352 0.002557387 22 8 0.000583131 -0.000492555 -0.000525464 23 8 0.000589427 0.000497137 -0.000527438 ------------------------------------------------------------------- Cartesian Forces: Max 0.013448968 RMS 0.002486968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009640833 RMS 0.000977351 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04113 0.00041 0.00110 0.00891 0.01104 Eigenvalues --- 0.01142 0.01254 0.01449 0.01621 0.01972 Eigenvalues --- 0.02006 0.02609 0.02684 0.02759 0.03347 Eigenvalues --- 0.03387 0.03560 0.03677 0.03790 0.03857 Eigenvalues --- 0.04109 0.04177 0.04964 0.05785 0.06149 Eigenvalues --- 0.06298 0.06444 0.06830 0.07047 0.07572 Eigenvalues --- 0.08031 0.08725 0.09682 0.10083 0.10214 Eigenvalues --- 0.10294 0.11694 0.12489 0.18160 0.24761 Eigenvalues --- 0.27646 0.28284 0.28627 0.30431 0.32124 Eigenvalues --- 0.32169 0.32242 0.32862 0.32922 0.33637 Eigenvalues --- 0.34559 0.34594 0.36365 0.36504 0.36777 Eigenvalues --- 0.38244 0.38507 0.43674 0.58445 0.67512 Eigenvalues --- 1.12792 1.12920 1.23730 Eigenvectors required to have negative eigenvalues: R8 R4 D73 D65 D60 1 0.54517 0.54492 -0.16122 0.16022 0.13756 D58 D33 D3 D46 D20 1 -0.13620 0.13332 -0.13304 -0.12970 0.12565 RFO step: Lambda0=1.383459790D-04 Lambda=-8.41804367D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01436583 RMS(Int)= 0.00018227 Iteration 2 RMS(Cart)= 0.00019350 RMS(Int)= 0.00006897 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63983 0.00041 0.00000 -0.00563 -0.00564 2.63419 R2 2.64128 -0.00151 0.00000 -0.00075 -0.00077 2.64051 R3 2.07707 0.00007 0.00000 0.00086 0.00086 2.07793 R4 4.08468 -0.00220 0.00000 0.00192 0.00192 4.08660 R5 2.08334 -0.00022 0.00000 0.00069 0.00069 2.08404 R6 2.81522 -0.00020 0.00000 0.00215 0.00214 2.81736 R7 2.64008 0.00032 0.00000 -0.00555 -0.00556 2.63452 R8 4.08346 -0.00215 0.00000 0.00436 0.00437 4.08783 R9 2.08332 -0.00022 0.00000 0.00062 0.00062 2.08394 R10 2.81518 -0.00018 0.00000 0.00223 0.00223 2.81742 R11 2.07704 0.00007 0.00000 0.00079 0.00079 2.07784 R12 2.06646 0.00003 0.00000 -0.00104 -0.00104 2.06542 R13 2.64712 0.00964 0.00000 0.00334 0.00341 2.65053 R14 2.81639 -0.00019 0.00000 -0.00649 -0.00648 2.80991 R15 2.06650 0.00003 0.00000 -0.00096 -0.00096 2.06554 R16 2.81657 -0.00020 0.00000 -0.00695 -0.00693 2.80964 R17 2.12293 0.00006 0.00000 0.00075 0.00075 2.12368 R18 2.12925 0.00003 0.00000 -0.00100 -0.00100 2.12826 R19 2.87529 0.00043 0.00000 0.00197 0.00196 2.87726 R20 2.12293 0.00005 0.00000 0.00083 0.00083 2.12376 R21 2.12923 0.00003 0.00000 -0.00114 -0.00114 2.12809 R22 2.66135 0.00230 0.00000 0.00287 0.00283 2.66418 R23 2.30596 0.00047 0.00000 0.00068 0.00068 2.30664 R24 2.66129 0.00230 0.00000 0.00306 0.00302 2.66431 R25 2.30596 0.00048 0.00000 0.00066 0.00066 2.30662 A1 2.05880 0.00056 0.00000 0.00199 0.00197 2.06077 A2 2.10156 0.00047 0.00000 0.00637 0.00638 2.10794 A3 2.10763 -0.00091 0.00000 -0.00782 -0.00782 2.09980 A4 1.61619 0.00056 0.00000 0.00508 0.00510 1.62128 A5 2.11037 0.00040 0.00000 -0.00961 -0.00979 2.10058 A6 2.08675 -0.00077 0.00000 0.00431 0.00430 2.09105 A7 1.67915 -0.00015 0.00000 0.02510 0.02518 1.70433 A8 1.75222 0.00014 0.00000 -0.01397 -0.01398 1.73824 A9 2.02290 0.00016 0.00000 -0.00099 -0.00095 2.02196 A10 1.61617 0.00058 0.00000 0.00511 0.00513 1.62129 A11 2.11046 0.00039 0.00000 -0.00932 -0.00950 2.10096 A12 2.08634 -0.00075 0.00000 0.00290 0.00289 2.08923 A13 1.67920 -0.00016 0.00000 0.02423 0.02430 1.70350 A14 1.75246 0.00015 0.00000 -0.01223 -0.01224 1.74023 A15 2.02312 0.00015 0.00000 -0.00021 -0.00020 2.02292 A16 2.05871 0.00058 0.00000 0.00146 0.00144 2.06015 A17 2.10765 -0.00092 0.00000 -0.00763 -0.00763 2.10001 A18 2.10170 0.00045 0.00000 0.00692 0.00692 2.10862 A19 1.59273 -0.00023 0.00000 -0.03432 -0.03431 1.55841 A20 1.87734 -0.00085 0.00000 0.00058 0.00056 1.87790 A21 1.73410 0.00100 0.00000 0.00738 0.00745 1.74155 A22 2.19752 0.00007 0.00000 -0.00031 -0.00069 2.19683 A23 2.08421 0.00084 0.00000 0.01695 0.01687 2.10107 A24 1.86969 -0.00075 0.00000 0.00024 0.00015 1.86984 A25 1.87854 -0.00090 0.00000 -0.00140 -0.00143 1.87711 A26 1.59178 -0.00019 0.00000 -0.03267 -0.03269 1.55909 A27 1.73473 0.00099 0.00000 0.00815 0.00822 1.74295 A28 2.19752 0.00006 0.00000 -0.00064 -0.00104 2.19649 A29 1.86943 -0.00072 0.00000 0.00095 0.00087 1.87030 A30 2.08405 0.00082 0.00000 0.01630 0.01623 2.10029 A31 1.92723 -0.00021 0.00000 -0.00099 -0.00102 1.92621 A32 1.86862 0.00008 0.00000 0.00320 0.00318 1.87180 A33 1.98034 0.00022 0.00000 0.00020 0.00018 1.98052 A34 1.85476 0.00011 0.00000 -0.00068 -0.00065 1.85411 A35 1.92872 0.00010 0.00000 -0.00908 -0.00909 1.91964 A36 1.89865 -0.00032 0.00000 0.00794 0.00793 1.90658 A37 1.98010 0.00025 0.00000 -0.00084 -0.00088 1.97921 A38 1.92727 -0.00022 0.00000 -0.00094 -0.00097 1.92630 A39 1.86868 0.00008 0.00000 0.00392 0.00390 1.87258 A40 1.92875 0.00010 0.00000 -0.00910 -0.00910 1.91965 A41 1.89878 -0.00033 0.00000 0.00856 0.00856 1.90734 A42 1.85477 0.00011 0.00000 -0.00092 -0.00090 1.85387 A43 1.90032 0.00016 0.00000 0.00081 0.00073 1.90105 A44 2.35524 -0.00021 0.00000 0.00032 0.00035 2.35560 A45 2.02757 0.00004 0.00000 -0.00107 -0.00104 2.02653 A46 1.90042 0.00015 0.00000 0.00051 0.00043 1.90085 A47 2.35513 -0.00020 0.00000 0.00069 0.00072 2.35585 A48 2.02759 0.00005 0.00000 -0.00113 -0.00110 2.02648 A49 1.88433 0.00118 0.00000 -0.00141 -0.00160 1.88273 D1 -1.19511 -0.00054 0.00000 0.00406 0.00405 -1.19106 D2 -2.91990 -0.00076 0.00000 -0.02719 -0.02709 -2.94699 D3 0.61126 -0.00018 0.00000 -0.00840 -0.00841 0.60285 D4 1.76149 0.00007 0.00000 0.00646 0.00644 1.76792 D5 0.03670 -0.00016 0.00000 -0.02479 -0.02471 0.01200 D6 -2.71532 0.00043 0.00000 -0.00600 -0.00603 -2.72135 D7 -0.00053 0.00001 0.00000 -0.00194 -0.00195 -0.00248 D8 2.95579 0.00076 0.00000 0.00336 0.00330 2.95909 D9 -2.95646 -0.00075 0.00000 -0.00593 -0.00589 -2.96235 D10 -0.00014 0.00000 0.00000 -0.00063 -0.00064 -0.00078 D11 -1.20244 -0.00038 0.00000 0.01207 0.01197 -1.19048 D12 1.03998 -0.00063 0.00000 -0.00258 -0.00257 1.03741 D13 2.98460 -0.00131 0.00000 0.00085 0.00080 2.98540 D14 0.91787 0.00010 0.00000 0.00613 0.00617 0.92404 D15 -3.12290 -0.00016 0.00000 -0.00852 -0.00837 -3.13126 D16 -1.17827 -0.00083 0.00000 -0.00509 -0.00500 -1.18327 D17 2.97425 0.00026 0.00000 0.00867 0.00860 2.98285 D18 -1.06651 0.00000 0.00000 -0.00597 -0.00594 -1.07245 D19 0.87811 -0.00067 0.00000 -0.00254 -0.00257 0.87554 D20 -0.58440 0.00029 0.00000 0.01284 0.01284 -0.57156 D21 -2.76057 0.00015 0.00000 0.02627 0.02627 -2.73429 D22 1.51057 0.00009 0.00000 0.02567 0.02567 1.53624 D23 1.14413 0.00083 0.00000 0.01160 0.01156 1.15569 D24 -1.03204 0.00069 0.00000 0.02503 0.02500 -1.00704 D25 -3.04408 0.00063 0.00000 0.02443 0.02439 -3.01969 D26 2.92784 0.00078 0.00000 0.03267 0.03270 2.96055 D27 0.75168 0.00064 0.00000 0.04610 0.04614 0.79781 D28 -1.26037 0.00058 0.00000 0.04550 0.04553 -1.21484 D29 1.19548 0.00053 0.00000 -0.00188 -0.00187 1.19360 D30 -1.76150 -0.00006 0.00000 -0.00555 -0.00554 -1.76704 D31 2.92032 0.00076 0.00000 0.02840 0.02831 2.94863 D32 -0.03666 0.00016 0.00000 0.02473 0.02464 -0.01202 D33 -0.61110 0.00016 0.00000 0.00879 0.00880 -0.60230 D34 2.71511 -0.00044 0.00000 0.00512 0.00513 2.72024 D35 -1.03878 0.00063 0.00000 0.00496 0.00494 -1.03384 D36 1.20358 0.00036 0.00000 -0.00994 -0.00982 1.19376 D37 -2.98374 0.00128 0.00000 0.00103 0.00108 -2.98266 D38 3.12400 0.00016 0.00000 0.01071 0.01056 3.13456 D39 -0.91682 -0.00011 0.00000 -0.00419 -0.00421 -0.92103 D40 1.17904 0.00081 0.00000 0.00678 0.00669 1.18574 D41 1.06733 0.00001 0.00000 0.00719 0.00715 1.07448 D42 -2.97349 -0.00025 0.00000 -0.00770 -0.00761 -2.98111 D43 -0.87763 0.00067 0.00000 0.00327 0.00329 -0.87434 D44 2.76267 -0.00015 0.00000 -0.01749 -0.01749 2.74518 D45 -1.50854 -0.00008 0.00000 -0.01702 -0.01702 -1.52555 D46 0.58639 -0.00029 0.00000 -0.00483 -0.00482 0.58157 D47 1.03413 -0.00071 0.00000 -0.01696 -0.01694 1.01719 D48 3.04611 -0.00064 0.00000 -0.01649 -0.01647 3.02964 D49 -1.14215 -0.00085 0.00000 -0.00429 -0.00427 -1.14642 D50 -0.74984 -0.00065 0.00000 -0.03819 -0.03822 -0.78807 D51 1.26214 -0.00059 0.00000 -0.03772 -0.03776 1.22438 D52 -2.92612 -0.00079 0.00000 -0.02552 -0.02556 -2.95168 D53 -0.00071 0.00000 0.00000 -0.00167 -0.00166 -0.00237 D54 -1.83177 0.00098 0.00000 0.04363 0.04358 -1.78819 D55 1.85078 0.00044 0.00000 0.00735 0.00738 1.85816 D56 1.83062 -0.00098 0.00000 -0.04732 -0.04726 1.78336 D57 -0.00044 0.00000 0.00000 -0.00202 -0.00202 -0.00246 D58 -2.60108 -0.00053 0.00000 -0.03831 -0.03822 -2.63930 D59 -1.85110 -0.00047 0.00000 -0.01033 -0.01035 -1.86145 D60 2.60103 0.00051 0.00000 0.03497 0.03489 2.63592 D61 0.00039 -0.00002 0.00000 -0.00131 -0.00131 -0.00092 D62 -1.97038 0.00095 0.00000 0.01608 0.01609 -1.95429 D63 1.16016 0.00081 0.00000 0.02434 0.02432 1.18448 D64 2.62331 0.00043 0.00000 0.04799 0.04815 2.67146 D65 -0.52933 0.00030 0.00000 0.05625 0.05638 -0.47296 D66 -0.01972 0.00019 0.00000 0.01973 0.01972 0.00000 D67 3.11082 0.00006 0.00000 0.02799 0.02795 3.13877 D68 1.97119 -0.00096 0.00000 -0.01550 -0.01551 1.95569 D69 -1.15917 -0.00084 0.00000 -0.02412 -0.02410 -1.18326 D70 0.01906 -0.00016 0.00000 -0.01751 -0.01751 0.00155 D71 -3.11130 -0.00004 0.00000 -0.02613 -0.02610 -3.13740 D72 -2.62327 -0.00041 0.00000 -0.04519 -0.04533 -2.66860 D73 0.52955 -0.00029 0.00000 -0.05380 -0.05392 0.47564 D74 -0.00146 0.00001 0.00000 -0.00566 -0.00566 -0.00711 D75 2.17391 -0.00002 0.00000 -0.01469 -0.01467 2.15924 D76 -2.07924 -0.00003 0.00000 -0.01593 -0.01594 -2.09518 D77 -2.17693 0.00003 0.00000 0.00265 0.00263 -2.17430 D78 -0.00156 0.00001 0.00000 -0.00639 -0.00639 -0.00794 D79 2.02848 0.00000 0.00000 -0.00763 -0.00765 2.02082 D80 2.07633 0.00003 0.00000 0.00395 0.00396 2.08028 D81 -2.03149 0.00000 0.00000 -0.00509 -0.00506 -2.03655 D82 -0.00146 0.00000 0.00000 -0.00633 -0.00633 -0.00779 D83 0.03164 -0.00026 0.00000 -0.03071 -0.03066 0.00097 D84 -3.10124 -0.00015 0.00000 -0.03723 -0.03715 -3.13839 D85 -0.03139 0.00025 0.00000 0.02990 0.02985 -0.00154 D86 3.10134 0.00015 0.00000 0.03671 0.03663 3.13797 Item Value Threshold Converged? Maximum Force 0.009641 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.061153 0.001800 NO RMS Displacement 0.014401 0.001200 NO Predicted change in Energy=-3.707934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202077 -0.698214 -0.760210 2 6 0 -1.297158 -1.353582 0.073289 3 6 0 -1.297366 1.355042 0.072276 4 6 0 -2.201332 0.699084 -0.762086 5 1 0 -2.773429 -1.253866 -1.517781 6 1 0 -2.771406 1.253483 -1.521465 7 6 0 0.409291 -0.701021 -1.083760 8 1 0 0.078821 -1.340285 -1.906391 9 6 0 0.411085 0.701579 -1.082522 10 1 0 0.084179 1.342870 -1.905085 11 1 0 -1.133812 2.441092 -0.026990 12 1 0 -1.134637 -2.439904 -0.025272 13 6 0 -0.948484 0.762015 1.394932 14 1 0 0.045764 1.149644 1.747279 15 1 0 -1.711012 1.130153 2.137502 16 6 0 -0.942975 -0.760553 1.394503 17 1 0 0.056852 -1.141186 1.738726 18 1 0 -1.696751 -1.135376 2.142513 19 6 0 1.508048 -1.141290 -0.183818 20 6 0 1.509872 1.138056 -0.181011 21 8 0 2.151476 -0.002823 0.342955 22 8 0 1.946006 -2.221593 0.178199 23 8 0 1.949332 2.216698 0.184081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393954 0.000000 3 C 2.393198 2.708625 0.000000 4 C 1.397300 2.393496 1.394128 0.000000 5 H 1.099593 2.172746 3.393147 2.170803 0.000000 6 H 2.170890 3.393145 2.173273 1.099545 2.507352 7 C 2.631337 2.162537 2.911441 2.979785 3.259404 8 H 2.632201 2.410939 3.615771 3.266122 2.879898 9 C 2.981933 2.911646 2.163187 2.631997 3.762226 10 H 3.271656 3.618413 2.412213 2.635235 3.880588 11 H 3.396181 3.799511 1.102773 2.171303 4.308540 12 H 2.170955 1.102825 3.799686 3.396171 2.513943 13 C 2.889360 2.518743 1.490912 2.495258 3.984733 14 H 3.841207 3.297244 2.156808 3.398434 4.938149 15 H 3.461331 3.255947 2.118216 2.972179 4.491478 16 C 2.496401 1.490884 2.519846 2.892211 3.474956 17 H 3.397597 2.156880 3.292737 3.839277 4.316019 18 H 2.978635 2.118720 3.263062 3.472253 3.817202 19 C 3.780684 2.824952 3.763988 4.181013 4.485886 20 C 4.181618 3.761961 2.826982 3.781981 5.084773 21 O 4.544663 3.713535 3.716393 4.545406 5.411296 22 O 4.517509 3.358953 4.829389 5.158963 5.107437 23 O 5.159709 4.826891 3.360952 4.519557 6.102919 6 7 8 9 10 6 H 0.000000 7 C 3.758790 0.000000 8 H 3.872931 1.092974 0.000000 9 C 3.259681 1.402602 2.226740 0.000000 10 H 2.882624 2.226604 2.683161 1.093038 0.000000 11 H 2.515072 3.656610 4.393340 2.554752 2.493358 12 H 4.307982 2.554960 2.494042 3.657315 4.396429 13 C 3.474184 3.182442 4.046450 2.826634 3.506266 14 H 4.316470 3.401748 4.421554 2.888251 3.657673 15 H 3.811520 4.269123 5.065535 3.880146 4.428371 16 C 3.987778 2.823819 3.503721 3.179145 4.045580 17 H 4.935821 2.878260 3.650616 3.388319 4.410062 18 H 4.504027 3.877230 4.425863 4.268282 5.069168 19 C 5.083106 1.486943 2.247120 2.325331 3.340841 20 C 4.487704 2.325605 3.341709 1.486798 2.246549 21 O 5.411943 2.357584 3.338302 2.357355 3.337408 22 O 6.100736 2.503232 2.934041 3.534166 4.529003 23 O 5.110973 3.534435 4.530013 2.503212 2.933767 11 12 13 14 15 11 H 0.000000 12 H 4.880996 0.000000 13 C 2.208055 3.507694 0.000000 14 H 2.491438 4.173743 1.123803 0.000000 15 H 2.595524 4.213681 1.126226 1.799699 0.000000 16 C 3.508218 2.207423 1.522578 2.179657 2.171796 17 H 4.167511 2.493592 2.179695 2.290873 2.905744 18 H 4.220754 2.591729 2.172297 2.900669 2.265580 19 C 4.453928 2.948782 3.485624 3.334035 4.572781 20 C 2.951388 4.451907 2.944235 2.421167 3.968584 21 O 4.111288 4.107735 3.361753 2.781066 4.407136 22 O 5.591780 3.095064 4.331331 4.175903 5.333559 23 O 3.098496 5.589153 3.461156 2.684355 4.288887 16 17 18 19 20 16 C 0.000000 17 H 1.123843 0.000000 18 H 1.126139 1.799500 0.000000 19 C 2.939995 2.408764 3.960125 0.000000 20 C 3.478997 3.315359 4.566146 2.279349 0.000000 21 O 3.354926 2.762517 4.396582 1.409822 1.409893 22 O 3.458358 2.677952 4.278794 1.220621 3.406829 23 O 4.323724 4.156175 5.325953 3.406783 1.220609 21 22 23 21 O 0.000000 22 O 2.234346 0.000000 23 O 2.234363 4.438296 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307046 0.702209 -0.658737 2 6 0 1.366174 1.355063 0.136026 3 6 0 1.370724 -1.353554 0.131539 4 6 0 2.308599 -0.695085 -0.662441 5 1 0 2.909480 1.259759 -1.390391 6 1 0 2.911596 -1.247583 -1.397383 7 6 0 -0.288044 0.701457 -1.093985 8 1 0 0.076387 1.342339 -1.900863 9 6 0 -0.287665 -0.701144 -1.094630 10 1 0 0.075236 -1.340821 -1.903239 11 1 0 1.213301 -2.439717 0.023953 12 1 0 1.206306 2.441267 0.031982 13 6 0 0.964497 -0.762852 1.438776 14 1 0 -0.043331 -1.152478 1.747657 15 1 0 1.695059 -1.130827 2.212893 16 6 0 0.956595 0.759705 1.440070 17 1 0 -0.057677 1.138342 1.741583 18 1 0 1.677002 1.134669 2.220202 19 6 0 -1.425084 1.138827 -0.241431 20 6 0 -1.423410 -1.140521 -0.241637 21 8 0 -2.088704 -0.001336 0.255796 22 8 0 -1.879879 2.217967 0.102858 23 8 0 -1.876411 -2.220328 0.102884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219639 0.8825671 0.6761612 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 470.7866626529 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000219 0.001779 -0.000260 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502928994238E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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 -0.000123664 0.001411352 -0.000929064 2 6 0.000596938 -0.000811272 0.001583445 3 6 0.000491666 0.000577463 0.001385431 4 6 -0.000077509 -0.001355774 -0.000684717 5 1 -0.000343769 -0.000077939 0.000376959 6 1 -0.000327353 0.000091087 0.000379904 7 6 -0.001148826 -0.008797049 -0.001515705 8 1 0.000398369 -0.000300893 -0.000307213 9 6 -0.001361879 0.008843865 -0.001593966 10 1 0.000287071 0.000298101 -0.000229617 11 1 0.000018029 -0.000272159 0.000252555 12 1 0.000012434 0.000250668 0.000216895 13 6 -0.000649653 0.000013917 -0.000338070 14 1 0.000080813 0.000114408 -0.000241664 15 1 0.000001003 -0.000186691 0.000001519 16 6 -0.000787587 0.000186079 -0.000564836 17 1 -0.000006846 -0.000145711 -0.000123510 18 1 -0.000032409 0.000243322 0.000000844 19 6 0.001362639 -0.000752119 0.001061031 20 6 0.001351353 0.000668978 0.001210367 21 8 0.000066709 0.000013685 0.000775853 22 8 0.000108278 0.000228879 -0.000360595 23 8 0.000084193 -0.000242196 -0.000355847 ------------------------------------------------------------------- Cartesian Forces: Max 0.008843865 RMS 0.001642535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007454817 RMS 0.000738137 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04381 0.00034 0.00118 0.00860 0.00916 Eigenvalues --- 0.01142 0.01444 0.01471 0.01631 0.01993 Eigenvalues --- 0.02011 0.02679 0.02687 0.02757 0.03205 Eigenvalues --- 0.03346 0.03502 0.03574 0.03780 0.03858 Eigenvalues --- 0.04098 0.04173 0.04954 0.05814 0.06178 Eigenvalues --- 0.06241 0.06444 0.06838 0.07050 0.07570 Eigenvalues --- 0.08022 0.08735 0.09662 0.10087 0.10213 Eigenvalues --- 0.10235 0.11680 0.12490 0.18171 0.24605 Eigenvalues --- 0.27642 0.28242 0.28629 0.30433 0.32124 Eigenvalues --- 0.32174 0.32245 0.32857 0.32902 0.33636 Eigenvalues --- 0.34544 0.34566 0.36355 0.36450 0.36777 Eigenvalues --- 0.38244 0.38477 0.43671 0.58294 0.67421 Eigenvalues --- 1.12785 1.12894 1.23554 Eigenvectors required to have negative eigenvalues: R8 R4 D73 D65 D60 1 0.54346 0.53943 -0.15758 0.15686 0.14431 D58 D33 D3 D46 D20 1 -0.14336 0.13580 -0.13446 -0.13104 0.12751 RFO step: Lambda0=3.917082801D-06 Lambda=-2.30681083D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03066742 RMS(Int)= 0.00044213 Iteration 2 RMS(Cart)= 0.00057391 RMS(Int)= 0.00022294 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00022294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63419 0.00125 0.00000 -0.00112 -0.00101 2.63318 R2 2.64051 0.00005 0.00000 -0.00097 -0.00083 2.63969 R3 2.07793 -0.00004 0.00000 -0.00022 -0.00022 2.07771 R4 4.08660 0.00059 0.00000 0.05759 0.05770 4.14430 R5 2.08404 -0.00026 0.00000 -0.00120 -0.00120 2.08284 R6 2.81736 -0.00065 0.00000 -0.00098 -0.00116 2.81620 R7 2.63452 0.00110 0.00000 0.00860 0.00862 2.64314 R8 4.08783 0.00042 0.00000 -0.03396 -0.03396 4.05388 R9 2.08394 -0.00029 0.00000 -0.00105 -0.00105 2.08289 R10 2.81742 -0.00074 0.00000 -0.00491 -0.00500 2.81242 R11 2.07784 -0.00005 0.00000 -0.00030 -0.00030 2.07754 R12 2.06542 0.00029 0.00000 -0.00219 -0.00219 2.06323 R13 2.65053 0.00745 0.00000 0.00942 0.00980 2.66033 R14 2.80991 0.00158 0.00000 -0.00189 -0.00167 2.80825 R15 2.06554 0.00026 0.00000 0.00077 0.00077 2.06631 R16 2.80964 0.00163 0.00000 0.01102 0.01091 2.82055 R17 2.12368 0.00004 0.00000 0.00105 0.00105 2.12473 R18 2.12826 -0.00006 0.00000 -0.00050 -0.00050 2.12776 R19 2.87726 -0.00009 0.00000 -0.00165 -0.00199 2.87527 R20 2.12376 0.00001 0.00000 0.00098 0.00098 2.12473 R21 2.12809 -0.00006 0.00000 -0.00046 -0.00046 2.12763 R22 2.66418 0.00109 0.00000 0.00027 0.00022 2.66440 R23 2.30664 -0.00027 0.00000 -0.00009 -0.00009 2.30655 R24 2.66431 0.00108 0.00000 -0.00446 -0.00471 2.65960 R25 2.30662 -0.00029 0.00000 -0.00004 -0.00004 2.30658 A1 2.06077 0.00013 0.00000 -0.00327 -0.00340 2.05737 A2 2.10794 -0.00010 0.00000 0.00033 0.00040 2.10835 A3 2.09980 0.00007 0.00000 0.00299 0.00304 2.10284 A4 1.62128 0.00011 0.00000 -0.01189 -0.01218 1.60911 A5 2.10058 0.00051 0.00000 0.00303 0.00306 2.10364 A6 2.09105 -0.00071 0.00000 0.00204 0.00219 2.09324 A7 1.70433 -0.00039 0.00000 -0.00235 -0.00210 1.70223 A8 1.73824 0.00054 0.00000 0.01209 0.01212 1.75036 A9 2.02196 0.00011 0.00000 -0.00400 -0.00416 2.01780 A10 1.62129 0.00009 0.00000 0.00558 0.00527 1.62656 A11 2.10096 0.00049 0.00000 0.00014 0.00016 2.10112 A12 2.08923 -0.00061 0.00000 -0.00382 -0.00369 2.08554 A13 1.70350 -0.00039 0.00000 0.00947 0.00976 1.71326 A14 1.74023 0.00056 0.00000 -0.00001 -0.00005 1.74018 A15 2.02292 0.00002 0.00000 -0.00226 -0.00252 2.02041 A16 2.06015 0.00021 0.00000 0.00233 0.00211 2.06226 A17 2.10001 0.00004 0.00000 0.00066 0.00076 2.10077 A18 2.10862 -0.00016 0.00000 -0.00285 -0.00274 2.10588 A19 1.55841 0.00037 0.00000 0.03759 0.03788 1.59629 A20 1.87790 -0.00084 0.00000 -0.03710 -0.03757 1.84032 A21 1.74155 0.00078 0.00000 -0.03776 -0.03783 1.70372 A22 2.19683 0.00045 0.00000 0.00151 0.00147 2.19830 A23 2.10107 0.00022 0.00000 0.00771 0.00787 2.10894 A24 1.86984 -0.00079 0.00000 0.00676 0.00606 1.87591 A25 1.87711 -0.00065 0.00000 0.03285 0.03255 1.90966 A26 1.55909 0.00026 0.00000 -0.01854 -0.01832 1.54077 A27 1.74295 0.00072 0.00000 0.01033 0.01030 1.75324 A28 2.19649 0.00047 0.00000 0.00204 0.00177 2.19826 A29 1.87030 -0.00087 0.00000 -0.01119 -0.01104 1.85926 A30 2.10029 0.00029 0.00000 -0.00200 -0.00210 2.09819 A31 1.92621 -0.00034 0.00000 -0.00216 -0.00214 1.92407 A32 1.87180 0.00000 0.00000 0.00419 0.00419 1.87599 A33 1.98052 0.00044 0.00000 -0.00236 -0.00239 1.97813 A34 1.85411 0.00014 0.00000 0.00031 0.00031 1.85442 A35 1.91964 0.00013 0.00000 -0.00053 -0.00068 1.91896 A36 1.90658 -0.00039 0.00000 0.00087 0.00104 1.90762 A37 1.97921 0.00056 0.00000 0.00398 0.00386 1.98308 A38 1.92630 -0.00038 0.00000 -0.00535 -0.00531 1.92099 A39 1.87258 0.00001 0.00000 0.00202 0.00205 1.87463 A40 1.91965 0.00009 0.00000 -0.00219 -0.00227 1.91738 A41 1.90734 -0.00045 0.00000 0.00012 0.00026 1.90760 A42 1.85387 0.00013 0.00000 0.00145 0.00144 1.85531 A43 1.90105 0.00012 0.00000 -0.00220 -0.00190 1.89915 A44 2.35560 -0.00008 0.00000 0.00278 0.00263 2.35822 A45 2.02653 -0.00004 0.00000 -0.00057 -0.00073 2.02581 A46 1.90085 0.00015 0.00000 0.00443 0.00423 1.90509 A47 2.35585 -0.00011 0.00000 -0.00521 -0.00511 2.35074 A48 2.02648 -0.00004 0.00000 0.00077 0.00087 2.02736 A49 1.88273 0.00139 0.00000 0.00226 0.00204 1.88477 D1 -1.19106 -0.00078 0.00000 -0.01130 -0.01109 -1.20215 D2 -2.94699 -0.00047 0.00000 -0.00184 -0.00173 -2.94872 D3 0.60285 -0.00022 0.00000 -0.00394 -0.00386 0.59899 D4 1.76792 -0.00018 0.00000 -0.01063 -0.01052 1.75740 D5 0.01200 0.00013 0.00000 -0.00117 -0.00116 0.01084 D6 -2.72135 0.00039 0.00000 -0.00327 -0.00329 -2.72464 D7 -0.00248 0.00002 0.00000 -0.00068 -0.00067 -0.00315 D8 2.95909 0.00056 0.00000 -0.00012 -0.00021 2.95888 D9 -2.96235 -0.00056 0.00000 -0.00107 -0.00096 -2.96331 D10 -0.00078 -0.00002 0.00000 -0.00050 -0.00050 -0.00128 D11 -1.19048 -0.00050 0.00000 0.04128 0.04118 -1.14930 D12 1.03741 -0.00007 0.00000 0.04910 0.04821 1.08561 D13 2.98540 -0.00087 0.00000 0.02949 0.03004 3.01544 D14 0.92404 -0.00002 0.00000 0.04181 0.04179 0.96583 D15 -3.13126 0.00041 0.00000 0.04963 0.04882 -3.08245 D16 -1.18327 -0.00039 0.00000 0.03002 0.03065 -1.15262 D17 2.98285 0.00012 0.00000 0.03995 0.03984 3.02268 D18 -1.07245 0.00055 0.00000 0.04777 0.04686 -1.02559 D19 0.87554 -0.00025 0.00000 0.02816 0.02869 0.90423 D20 -0.57156 0.00008 0.00000 0.01180 0.01170 -0.55986 D21 -2.73429 -0.00017 0.00000 0.01586 0.01594 -2.71836 D22 1.53624 -0.00013 0.00000 0.01579 0.01585 1.55209 D23 1.15569 0.00035 0.00000 0.00561 0.00524 1.16094 D24 -1.00704 0.00010 0.00000 0.00968 0.00948 -0.99756 D25 -3.01969 0.00014 0.00000 0.00961 0.00940 -3.01029 D26 2.96055 0.00022 0.00000 0.00827 0.00812 2.96867 D27 0.79781 -0.00002 0.00000 0.01234 0.01236 0.81017 D28 -1.21484 0.00001 0.00000 0.01227 0.01227 -1.20256 D29 1.19360 0.00075 0.00000 -0.00250 -0.00277 1.19084 D30 -1.76704 0.00018 0.00000 -0.00345 -0.00361 -1.77065 D31 2.94863 0.00042 0.00000 0.01198 0.01189 2.96051 D32 -0.01202 -0.00014 0.00000 0.01103 0.01105 -0.00097 D33 -0.60230 0.00015 0.00000 -0.00512 -0.00517 -0.60747 D34 2.72024 -0.00041 0.00000 -0.00606 -0.00600 2.71424 D35 -1.03384 0.00001 0.00000 0.04462 0.04519 -0.98865 D36 1.19376 0.00047 0.00000 0.04710 0.04721 1.24098 D37 -2.98266 0.00088 0.00000 0.04237 0.04232 -2.94033 D38 3.13456 -0.00045 0.00000 0.04212 0.04258 -3.10605 D39 -0.92103 0.00000 0.00000 0.04460 0.04460 -0.87643 D40 1.18574 0.00042 0.00000 0.03986 0.03971 1.22545 D41 1.07448 -0.00051 0.00000 0.04197 0.04261 1.11709 D42 -2.98111 -0.00005 0.00000 0.04445 0.04463 -2.93648 D43 -0.87434 0.00036 0.00000 0.03972 0.03974 -0.83460 D44 2.74518 0.00013 0.00000 0.00959 0.00949 2.75467 D45 -1.52555 0.00011 0.00000 0.01118 0.01108 -1.51447 D46 0.58157 -0.00011 0.00000 0.01371 0.01379 0.59536 D47 1.01719 -0.00016 0.00000 0.00402 0.00428 1.02147 D48 3.02964 -0.00017 0.00000 0.00561 0.00587 3.03551 D49 -1.14642 -0.00039 0.00000 0.00813 0.00858 -1.13785 D50 -0.78807 -0.00001 0.00000 -0.00619 -0.00617 -0.79423 D51 1.22438 -0.00003 0.00000 -0.00460 -0.00458 1.21980 D52 -2.95168 -0.00025 0.00000 -0.00208 -0.00187 -2.95355 D53 -0.00237 0.00003 0.00000 -0.04979 -0.04956 -0.05193 D54 -1.78819 -0.00001 0.00000 -0.05278 -0.05255 -1.84074 D55 1.85816 0.00019 0.00000 -0.02917 -0.02909 1.82908 D56 1.78336 0.00006 0.00000 -0.02928 -0.02928 1.75407 D57 -0.00246 0.00002 0.00000 -0.03227 -0.03228 -0.03474 D58 -2.63930 0.00022 0.00000 -0.00867 -0.00881 -2.64811 D59 -1.86145 -0.00017 0.00000 0.00538 0.00546 -1.85599 D60 2.63592 -0.00022 0.00000 0.00239 0.00247 2.63839 D61 -0.00092 -0.00001 0.00000 0.02600 0.02594 0.02501 D62 -1.95429 0.00086 0.00000 0.04535 0.04540 -1.90888 D63 1.18448 0.00080 0.00000 0.05257 0.05267 1.23714 D64 2.67146 -0.00010 0.00000 0.02202 0.02205 2.69352 D65 -0.47296 -0.00016 0.00000 0.02925 0.02931 -0.44364 D66 0.00000 0.00002 0.00000 -0.00823 -0.00838 -0.00838 D67 3.13877 -0.00005 0.00000 -0.00101 -0.00112 3.13765 D68 1.95569 -0.00070 0.00000 0.00091 0.00068 1.95637 D69 -1.18326 -0.00068 0.00000 0.00107 0.00089 -1.18237 D70 0.00155 0.00000 0.00000 -0.03563 -0.03552 -0.03396 D71 -3.13740 0.00002 0.00000 -0.03547 -0.03531 3.11048 D72 -2.66860 0.00010 0.00000 -0.01520 -0.01523 -2.68383 D73 0.47564 0.00012 0.00000 -0.01504 -0.01502 0.46062 D74 -0.00711 0.00004 0.00000 -0.01803 -0.01802 -0.02513 D75 2.15924 0.00003 0.00000 -0.02382 -0.02392 2.13532 D76 -2.09518 -0.00002 0.00000 -0.02324 -0.02332 -2.11850 D77 -2.17430 0.00006 0.00000 -0.01305 -0.01295 -2.18724 D78 -0.00794 0.00005 0.00000 -0.01884 -0.01884 -0.02679 D79 2.02082 0.00000 0.00000 -0.01827 -0.01825 2.00258 D80 2.08028 0.00005 0.00000 -0.01363 -0.01353 2.06675 D81 -2.03655 0.00004 0.00000 -0.01942 -0.01943 -2.05598 D82 -0.00779 -0.00002 0.00000 -0.01885 -0.01883 -0.02662 D83 0.00097 -0.00002 0.00000 -0.01415 -0.01408 -0.01311 D84 -3.13839 0.00003 0.00000 -0.01985 -0.01979 3.12500 D85 -0.00154 0.00001 0.00000 0.03030 0.03035 0.02880 D86 3.13797 0.00000 0.00000 0.03016 0.03017 -3.11505 Item Value Threshold Converged? Maximum Force 0.007455 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.123589 0.001800 NO RMS Displacement 0.030770 0.001200 NO Predicted change in Energy=-1.212974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.197195 -0.713441 -0.751283 2 6 0 -1.286954 -1.349490 0.090452 3 6 0 -1.302414 1.358780 0.059185 4 6 0 -2.204361 0.683285 -0.769388 5 1 0 -2.764842 -1.283883 -1.500435 6 1 0 -2.777399 1.226231 -1.534558 7 6 0 0.419426 -0.697641 -1.123187 8 1 0 0.089672 -1.309046 -1.965509 9 6 0 0.404023 0.708931 -1.066752 10 1 0 0.088345 1.380217 -1.870085 11 1 0 -1.154909 2.445950 -0.046575 12 1 0 -1.114659 -2.435196 0.010583 13 6 0 -0.958627 0.785721 1.388981 14 1 0 0.029020 1.189834 1.743145 15 1 0 -1.729925 1.149948 2.123985 16 6 0 -0.931459 -0.735515 1.401010 17 1 0 0.079643 -1.096825 1.734647 18 1 0 -1.669520 -1.114823 2.161948 19 6 0 1.497885 -1.169028 -0.215942 20 6 0 1.506184 1.108915 -0.143163 21 8 0 2.124875 -0.048182 0.365875 22 8 0 1.936302 -2.259677 0.112799 23 8 0 1.957175 2.174957 0.244133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393418 0.000000 3 C 2.398248 2.708495 0.000000 4 C 1.396862 2.390217 1.398691 0.000000 5 H 1.099479 2.172413 3.399232 2.172169 0.000000 6 H 2.170825 3.390637 2.175584 1.099385 2.510376 7 C 2.642966 2.193071 2.931144 2.986032 3.259687 8 H 2.656850 2.474614 3.626925 3.265376 2.892262 9 C 2.981442 2.904414 2.145218 2.625405 3.768434 10 H 3.295271 3.631315 2.378393 2.636996 3.921064 11 H 3.400696 3.800208 1.102217 2.175040 4.314771 12 H 2.171812 1.102190 3.798930 3.394221 2.516308 13 C 2.891759 2.520536 1.488269 2.494174 3.986778 14 H 3.847163 3.303233 2.153365 3.399619 4.944264 15 H 3.457995 3.252487 2.118909 2.968917 4.486758 16 C 2.496987 1.490270 2.514791 2.888581 3.475684 17 H 3.392760 2.152860 3.278300 3.828271 4.311825 18 H 2.987719 2.119557 3.267276 3.480227 3.826403 19 C 3.761351 2.807450 3.782484 4.176601 4.453533 20 C 4.172027 3.728265 2.826942 3.787013 5.080289 21 O 4.513414 3.661946 3.717514 4.534993 5.377677 22 O 4.497030 3.349376 4.856478 5.156003 5.065121 23 O 5.156791 4.792674 3.365304 4.535493 6.107744 6 7 8 9 10 6 H 0.000000 7 C 3.753691 0.000000 8 H 3.851421 1.091815 0.000000 9 C 3.256975 1.407788 2.231325 0.000000 10 H 2.889426 2.232702 2.690955 1.093444 0.000000 11 H 2.516801 3.676926 4.396736 2.547207 2.450848 12 H 4.307925 2.580301 2.573629 3.654118 4.420578 13 C 3.471176 3.226512 4.091403 2.809507 3.474347 14 H 4.315165 3.454104 4.472381 2.875311 3.618728 15 H 3.806305 4.310153 5.107009 3.863810 4.394510 16 C 3.984156 2.863197 3.564421 3.155912 4.026957 17 H 4.924122 2.905515 3.706250 3.348703 4.373774 18 H 4.513544 3.915336 4.490922 4.248548 5.056936 19 C 5.074846 1.486060 2.250256 2.333911 3.349871 20 C 4.505422 2.324895 3.342751 1.492569 2.250807 21 O 5.409997 2.355348 3.341733 2.363678 3.344742 22 O 6.089689 2.503703 2.938214 3.542859 4.538237 23 O 5.145874 3.533561 4.528615 2.505979 2.931562 11 12 13 14 15 11 H 0.000000 12 H 4.881647 0.000000 13 C 2.203567 3.506941 0.000000 14 H 2.486486 4.177393 1.124360 0.000000 15 H 2.592603 4.206932 1.125963 1.800144 0.000000 16 C 3.502449 2.203580 1.521526 2.178657 2.171454 17 H 4.153086 2.487969 2.177491 2.287235 2.911032 18 H 4.221552 2.584498 2.171386 2.893420 2.265895 19 C 4.487100 2.912023 3.525801 3.399973 4.612121 20 C 2.979665 4.410576 2.920139 2.397231 3.951461 21 O 4.140989 4.039635 3.354120 2.796813 4.402948 22 O 5.632398 3.057714 4.391321 4.265545 5.395519 23 O 3.137358 5.544747 3.426741 2.633493 4.263707 16 17 18 19 20 16 C 0.000000 17 H 1.124360 0.000000 18 H 1.125894 1.800689 0.000000 19 C 2.950284 2.412763 3.961030 0.000000 20 C 3.424689 3.229006 4.510393 2.279121 0.000000 21 O 3.299259 2.675101 4.331402 1.409938 1.407400 22 O 3.493795 2.725766 4.302517 1.220571 3.405574 23 O 4.260683 4.056023 5.258668 3.406589 1.220588 21 22 23 21 O 0.000000 22 O 2.233902 0.000000 23 O 2.232776 4.436627 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.278328 0.796990 -0.620810 2 6 0 1.313062 1.373193 0.202516 3 6 0 1.413550 -1.330241 0.071027 4 6 0 2.329433 -0.597190 -0.690635 5 1 0 2.860175 1.412275 -1.322046 6 1 0 2.951765 -1.093209 -1.449130 7 6 0 -0.317867 0.719098 -1.109654 8 1 0 0.029218 1.371944 -1.913011 9 6 0 -0.261480 -0.687553 -1.105063 10 1 0 0.109487 -1.317809 -1.917948 11 1 0 1.304457 -2.416364 -0.081679 12 1 0 1.110942 2.455674 0.155556 13 6 0 0.994612 -0.819244 1.404562 14 1 0 0.005433 -1.265420 1.698905 15 1 0 1.744044 -1.188881 2.159223 16 6 0 0.919951 0.698949 1.472069 17 1 0 -0.115406 1.017405 1.773407 18 1 0 1.612088 1.070002 2.278854 19 6 0 -1.448877 1.123387 -0.234588 20 6 0 -1.389945 -1.154937 -0.247227 21 8 0 -2.065685 -0.036931 0.276426 22 8 0 -1.934692 2.187251 0.114655 23 8 0 -1.824224 -2.247861 0.079506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196340 0.8850017 0.6784138 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 470.9071583820 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.013920 0.000162 -0.011937 Ang= -2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500090820552E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001456469 0.001230064 -0.000364016 2 6 -0.000175699 -0.001498170 0.000061237 3 6 -0.003648629 -0.001975855 -0.001664662 4 6 0.001752618 0.001511479 0.001174148 5 1 -0.000369783 0.000072455 0.000314991 6 1 -0.000322420 0.000104651 0.000344143 7 6 -0.004336615 -0.002511546 0.002636105 8 1 -0.000828831 -0.000613171 0.000824227 9 6 0.004841835 0.003520662 -0.001301009 10 1 0.001193844 -0.000336013 -0.000804943 11 1 0.000074194 0.000045096 -0.000311542 12 1 0.000292659 -0.000031387 -0.000440834 13 6 0.000184599 -0.000449452 0.001120907 14 1 -0.000274855 0.000078493 0.000290714 15 1 -0.000138388 -0.000104583 0.000010740 16 6 0.000670405 -0.000500328 -0.000679547 17 1 -0.000088428 -0.000150086 0.000213440 18 1 -0.000140754 0.000048094 -0.000131054 19 6 0.000742264 0.000324636 -0.001301742 20 6 -0.002021868 0.001289769 -0.000373089 21 8 0.001238287 -0.000300242 0.000652389 22 8 -0.000291310 0.000144106 -0.000036760 23 8 0.000190405 0.000101331 -0.000233843 ------------------------------------------------------------------- Cartesian Forces: Max 0.004841835 RMS 0.001322140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002734708 RMS 0.000615438 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04456 -0.00713 0.00120 0.00666 0.01141 Eigenvalues --- 0.01296 0.01439 0.01486 0.01954 0.01998 Eigenvalues --- 0.02662 0.02684 0.02726 0.02822 0.03346 Eigenvalues --- 0.03404 0.03475 0.03625 0.03783 0.03871 Eigenvalues --- 0.04088 0.04246 0.04969 0.05807 0.06193 Eigenvalues --- 0.06305 0.06447 0.06843 0.07051 0.07709 Eigenvalues --- 0.08023 0.08750 0.09693 0.10098 0.10224 Eigenvalues --- 0.10236 0.11682 0.12500 0.18171 0.24535 Eigenvalues --- 0.27720 0.28291 0.28643 0.30472 0.32124 Eigenvalues --- 0.32176 0.32245 0.32859 0.32885 0.33638 Eigenvalues --- 0.34537 0.34552 0.36355 0.36409 0.36781 Eigenvalues --- 0.38245 0.38504 0.43668 0.58197 0.67423 Eigenvalues --- 1.12780 1.12884 1.23475 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D73 D65 1 0.56128 0.51680 0.15845 -0.15670 0.14381 D33 D46 D3 D58 D54 1 0.13637 -0.13573 -0.13144 -0.12938 0.12255 RFO step: Lambda0=5.839339515D-07 Lambda=-7.46310301D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.968 Iteration 1 RMS(Cart)= 0.07541167 RMS(Int)= 0.00341343 Iteration 2 RMS(Cart)= 0.00398232 RMS(Int)= 0.00173865 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00173865 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00173865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63318 0.00002 0.00000 -0.00345 -0.00559 2.62758 R2 2.63969 -0.00003 0.00000 0.00645 0.00174 2.64143 R3 2.07771 -0.00006 0.00000 -0.00006 -0.00006 2.07766 R4 4.14430 -0.00167 0.00000 -0.06380 -0.06285 4.08146 R5 2.08284 0.00011 0.00000 -0.00013 -0.00013 2.08271 R6 2.81620 -0.00061 0.00000 -0.00566 -0.00477 2.81143 R7 2.64314 -0.00273 0.00000 -0.01935 -0.02164 2.62150 R8 4.05388 0.00205 0.00000 0.15265 0.15296 4.20684 R9 2.08289 0.00008 0.00000 0.00134 0.00134 2.08423 R10 2.81242 0.00158 0.00000 0.00777 0.00889 2.82131 R11 2.07754 -0.00002 0.00000 0.00071 0.00071 2.07825 R12 2.06323 -0.00004 0.00000 -0.00346 -0.00346 2.05977 R13 2.66033 0.00238 0.00000 0.01054 0.01290 2.67324 R14 2.80825 -0.00011 0.00000 0.01820 0.01768 2.82592 R15 2.06631 0.00004 0.00000 0.00224 0.00224 2.06855 R16 2.82055 -0.00110 0.00000 -0.03115 -0.03053 2.79002 R17 2.12473 -0.00012 0.00000 -0.00060 -0.00060 2.12413 R18 2.12776 0.00007 0.00000 -0.00012 -0.00012 2.12765 R19 2.87527 0.00030 0.00000 -0.00055 0.00199 2.87726 R20 2.12473 0.00003 0.00000 0.00313 0.00313 2.12786 R21 2.12763 -0.00001 0.00000 -0.00242 -0.00242 2.12521 R22 2.66440 0.00108 0.00000 -0.00525 -0.00575 2.65864 R23 2.30655 -0.00024 0.00000 0.00067 0.00067 2.30721 R24 2.65960 0.00118 0.00000 0.01343 0.01364 2.67324 R25 2.30658 0.00008 0.00000 -0.00043 -0.00043 2.30615 A1 2.05737 0.00042 0.00000 0.00112 0.00151 2.05889 A2 2.10835 -0.00004 0.00000 0.00004 -0.00020 2.10815 A3 2.10284 -0.00031 0.00000 -0.00379 -0.00434 2.09850 A4 1.60911 -0.00068 0.00000 -0.04575 -0.04412 1.56499 A5 2.10364 0.00043 0.00000 0.00448 0.00260 2.10624 A6 2.09324 -0.00031 0.00000 0.01451 0.01512 2.10836 A7 1.70223 -0.00005 0.00000 0.03111 0.03287 1.73510 A8 1.75036 0.00051 0.00000 0.00693 0.00330 1.75366 A9 2.01780 -0.00003 0.00000 -0.01512 -0.01372 2.00408 A10 1.62656 0.00028 0.00000 0.02470 0.02570 1.65226 A11 2.10112 -0.00019 0.00000 -0.01397 -0.01669 2.08443 A12 2.08554 -0.00023 0.00000 -0.00569 -0.00493 2.08061 A13 1.71326 -0.00044 0.00000 0.01580 0.01772 1.73097 A14 1.74018 0.00040 0.00000 -0.00009 -0.00341 1.73678 A15 2.02041 0.00032 0.00000 0.00265 0.00388 2.02429 A16 2.06226 0.00029 0.00000 0.00211 0.00248 2.06474 A17 2.10077 -0.00002 0.00000 -0.00160 -0.00212 2.09864 A18 2.10588 -0.00023 0.00000 -0.00209 -0.00223 2.10365 A19 1.59629 -0.00130 0.00000 -0.08344 -0.08320 1.51310 A20 1.84032 0.00171 0.00000 0.10936 0.10691 1.94723 A21 1.70372 0.00055 0.00000 -0.04586 -0.04251 1.66121 A22 2.19830 0.00024 0.00000 0.01640 0.02135 2.21966 A23 2.10894 0.00032 0.00000 0.03568 0.03264 2.14158 A24 1.87591 -0.00091 0.00000 -0.03902 -0.04081 1.83510 A25 1.90966 -0.00232 0.00000 -0.12546 -0.12578 1.78387 A26 1.54077 0.00114 0.00000 0.07550 0.07467 1.61544 A27 1.75324 0.00070 0.00000 0.03871 0.04044 1.79368 A28 2.19826 -0.00009 0.00000 -0.01760 -0.01295 2.18531 A29 1.85926 0.00082 0.00000 0.03774 0.03578 1.89504 A30 2.09819 -0.00054 0.00000 -0.01757 -0.02007 2.07812 A31 1.92407 0.00014 0.00000 -0.00335 -0.00262 1.92145 A32 1.87599 0.00000 0.00000 -0.00067 -0.00020 1.87579 A33 1.97813 -0.00005 0.00000 0.00528 0.00330 1.98144 A34 1.85442 -0.00007 0.00000 0.00135 0.00105 1.85547 A35 1.91896 0.00009 0.00000 -0.00302 -0.00260 1.91636 A36 1.90762 -0.00011 0.00000 0.00027 0.00103 1.90865 A37 1.98308 -0.00009 0.00000 -0.00491 -0.00713 1.97595 A38 1.92099 0.00016 0.00000 -0.00669 -0.00621 1.91477 A39 1.87463 -0.00014 0.00000 0.00997 0.01070 1.88533 A40 1.91738 0.00016 0.00000 -0.00787 -0.00744 1.90994 A41 1.90760 -0.00006 0.00000 0.01243 0.01318 1.92078 A42 1.85531 -0.00003 0.00000 -0.00210 -0.00236 1.85295 A43 1.89915 0.00041 0.00000 0.01822 0.01631 1.91546 A44 2.35822 -0.00038 0.00000 -0.02693 -0.02601 2.33221 A45 2.02581 -0.00003 0.00000 0.00875 0.00968 2.03549 A46 1.90509 -0.00023 0.00000 -0.01239 -0.01266 1.89243 A47 2.35074 0.00006 0.00000 0.01734 0.01715 2.36789 A48 2.02736 0.00018 0.00000 -0.00486 -0.00502 2.02234 A49 1.88477 -0.00005 0.00000 -0.00399 -0.00574 1.87903 D1 -1.20215 -0.00025 0.00000 -0.00354 0.00061 -1.20154 D2 -2.94872 0.00016 0.00000 -0.01286 -0.01146 -2.96018 D3 0.59899 -0.00011 0.00000 -0.02040 -0.01995 0.57904 D4 1.75740 0.00010 0.00000 -0.02023 -0.01763 1.73978 D5 0.01084 0.00050 0.00000 -0.02955 -0.02970 -0.01886 D6 -2.72464 0.00023 0.00000 -0.03708 -0.03819 -2.76283 D7 -0.00315 0.00022 0.00000 -0.00661 -0.00669 -0.00984 D8 2.95888 0.00047 0.00000 -0.01663 -0.01820 2.94068 D9 -2.96331 -0.00016 0.00000 0.00960 0.01099 -2.95231 D10 -0.00128 0.00010 0.00000 -0.00041 -0.00052 -0.00179 D11 -1.14930 -0.00059 0.00000 0.09120 0.09539 -1.05391 D12 1.08561 -0.00039 0.00000 0.10494 0.11029 1.19590 D13 3.01544 -0.00075 0.00000 0.07446 0.07477 3.09021 D14 0.96583 -0.00028 0.00000 0.09150 0.09350 1.05933 D15 -3.08245 -0.00008 0.00000 0.10525 0.10840 -2.97404 D16 -1.15262 -0.00044 0.00000 0.07476 0.07289 -1.07974 D17 3.02268 -0.00020 0.00000 0.08595 0.08934 3.11202 D18 -1.02559 0.00000 0.00000 0.09970 0.10424 -0.92135 D19 0.90423 -0.00036 0.00000 0.06921 0.06872 0.97295 D20 -0.55986 0.00049 0.00000 0.05905 0.05891 -0.50095 D21 -2.71836 0.00022 0.00000 0.07812 0.07837 -2.63998 D22 1.55209 0.00026 0.00000 0.07858 0.07854 1.63064 D23 1.16094 -0.00009 0.00000 0.01298 0.01246 1.17339 D24 -0.99756 -0.00035 0.00000 0.03205 0.03192 -0.96564 D25 -3.01029 -0.00032 0.00000 0.03251 0.03209 -2.97820 D26 2.96867 0.00012 0.00000 0.04788 0.04769 3.01636 D27 0.81017 -0.00014 0.00000 0.06695 0.06715 0.87733 D28 -1.20256 -0.00011 0.00000 0.06741 0.06732 -1.13524 D29 1.19084 0.00051 0.00000 0.01812 0.01432 1.20516 D30 -1.77065 0.00022 0.00000 0.02811 0.02585 -1.74479 D31 2.96051 0.00013 0.00000 0.04924 0.04731 3.00782 D32 -0.00097 -0.00015 0.00000 0.05924 0.05884 0.05787 D33 -0.60747 -0.00008 0.00000 0.00463 0.00402 -0.60344 D34 2.71424 -0.00037 0.00000 0.01462 0.01555 2.72979 D35 -0.98865 -0.00003 0.00000 0.09638 0.09133 -0.89732 D36 1.24098 -0.00019 0.00000 0.07970 0.07620 1.31718 D37 -2.94033 -0.00047 0.00000 0.07945 0.07889 -2.86144 D38 -3.10605 0.00018 0.00000 0.10326 0.09976 -3.00628 D39 -0.87643 0.00002 0.00000 0.08658 0.08464 -0.79179 D40 1.22545 -0.00026 0.00000 0.08633 0.08733 1.31278 D41 1.11709 -0.00014 0.00000 0.09625 0.09174 1.20883 D42 -2.93648 -0.00030 0.00000 0.07956 0.07661 -2.85986 D43 -0.83460 -0.00058 0.00000 0.07932 0.07931 -0.75530 D44 2.75467 0.00037 0.00000 0.03197 0.03176 2.78644 D45 -1.51447 0.00035 0.00000 0.03145 0.03153 -1.48294 D46 0.59536 0.00018 0.00000 0.03463 0.03477 0.63012 D47 1.02147 -0.00014 0.00000 0.00441 0.00485 1.02632 D48 3.03551 -0.00015 0.00000 0.00388 0.00461 3.04013 D49 -1.13785 -0.00033 0.00000 0.00707 0.00785 -1.13000 D50 -0.79423 0.00005 0.00000 -0.01448 -0.01487 -0.80910 D51 1.21980 0.00004 0.00000 -0.01501 -0.01510 1.20471 D52 -2.95355 -0.00014 0.00000 -0.01183 -0.01186 -2.96542 D53 -0.05193 -0.00029 0.00000 -0.11743 -0.11674 -0.16867 D54 -1.84074 0.00014 0.00000 -0.10649 -0.10883 -1.94957 D55 1.82908 -0.00009 0.00000 -0.10893 -0.11038 1.71870 D56 1.75407 -0.00050 0.00000 -0.13105 -0.12812 1.62595 D57 -0.03474 -0.00007 0.00000 -0.12011 -0.12021 -0.15495 D58 -2.64811 -0.00030 0.00000 -0.12255 -0.12176 -2.76987 D59 -1.85599 -0.00124 0.00000 -0.09519 -0.09256 -1.94855 D60 2.63839 -0.00081 0.00000 -0.08425 -0.08465 2.55374 D61 0.02501 -0.00104 0.00000 -0.08669 -0.08619 -0.06118 D62 -1.90888 -0.00098 0.00000 0.03060 0.03084 -1.87804 D63 1.23714 -0.00110 0.00000 0.01794 0.01798 1.25512 D64 2.69352 0.00015 0.00000 0.15027 0.15143 2.84494 D65 -0.44364 0.00002 0.00000 0.13761 0.13857 -0.30508 D66 -0.00838 0.00084 0.00000 0.12136 0.12022 0.11184 D67 3.13765 0.00072 0.00000 0.10870 0.10736 -3.03818 D68 1.95637 -0.00104 0.00000 -0.08378 -0.08329 1.87307 D69 -1.18237 -0.00141 0.00000 -0.12404 -0.12408 -1.30645 D70 -0.03396 0.00094 0.00000 0.02527 0.02638 -0.00759 D71 3.11048 0.00058 0.00000 -0.01499 -0.01440 3.09608 D72 -2.68383 0.00059 0.00000 0.02438 0.02381 -2.66002 D73 0.46062 0.00023 0.00000 -0.01588 -0.01697 0.44364 D74 -0.02513 -0.00010 0.00000 -0.06143 -0.06122 -0.08635 D75 2.13532 0.00016 0.00000 -0.07982 -0.07996 2.05536 D76 -2.11850 0.00018 0.00000 -0.07968 -0.07952 -2.19803 D77 -2.18724 -0.00032 0.00000 -0.05858 -0.05820 -2.24544 D78 -0.02679 -0.00005 0.00000 -0.07697 -0.07695 -0.10373 D79 2.00258 -0.00004 0.00000 -0.07683 -0.07651 1.92607 D80 2.06675 -0.00022 0.00000 -0.05865 -0.05859 2.00816 D81 -2.05598 0.00005 0.00000 -0.07704 -0.07733 -2.13331 D82 -0.02662 0.00006 0.00000 -0.07690 -0.07689 -0.10351 D83 -0.01311 -0.00023 0.00000 -0.10405 -0.10496 -0.11806 D84 3.12500 -0.00013 0.00000 -0.09422 -0.09465 3.03036 D85 0.02880 -0.00043 0.00000 0.04988 0.04939 0.07819 D86 -3.11505 -0.00014 0.00000 0.08181 0.08110 -3.03395 Item Value Threshold Converged? Maximum Force 0.002735 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.349641 0.001800 NO RMS Displacement 0.075508 0.001200 NO Predicted change in Energy=-3.455590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.174187 -0.748512 -0.739575 2 6 0 -1.260814 -1.350856 0.118506 3 6 0 -1.348407 1.354248 0.043596 4 6 0 -2.212630 0.648147 -0.780403 5 1 0 -2.709378 -1.339450 -1.496642 6 1 0 -2.777002 1.163872 -1.570963 7 6 0 0.355897 -0.647906 -1.129254 8 1 0 -0.093483 -1.232447 -1.932022 9 6 0 0.487107 0.759221 -1.066646 10 1 0 0.273367 1.450192 -1.888286 11 1 0 -1.271374 2.449283 -0.063210 12 1 0 -1.070615 -2.435177 0.066101 13 6 0 -1.012022 0.803088 1.389717 14 1 0 -0.058039 1.262077 1.767501 15 1 0 -1.822489 1.128297 2.100376 16 6 0 -0.898857 -0.715088 1.413949 17 1 0 0.149865 -1.008031 1.700794 18 1 0 -1.571127 -1.139226 2.209509 19 6 0 1.444243 -1.181105 -0.253203 20 6 0 1.565942 1.089121 -0.114236 21 8 0 2.084197 -0.118187 0.410132 22 8 0 1.856269 -2.304581 -0.010939 23 8 0 2.103822 2.113042 0.275062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390457 0.000000 3 C 2.390998 2.707558 0.000000 4 C 1.397785 2.389561 1.387239 0.000000 5 H 1.099448 2.169602 3.388301 2.170322 0.000000 6 H 2.170670 3.387771 2.164238 1.099761 2.505338 7 C 2.561893 2.159814 2.879036 2.898065 3.163719 8 H 2.446518 2.362488 3.488394 3.058373 2.654037 9 C 3.076154 2.985337 2.226164 2.717140 3.847965 10 H 3.484875 3.771842 2.524187 2.837403 4.102713 11 H 3.390935 3.804496 1.102925 2.155092 4.298498 12 H 2.170673 1.102123 3.799661 3.395240 2.515617 13 C 2.879579 2.513433 1.492975 2.484932 3.975243 14 H 3.847854 3.315609 2.155317 3.392784 4.944913 15 H 3.422197 3.223273 2.122771 2.946463 4.451392 16 C 2.503048 1.487745 2.522324 2.898204 3.484158 17 H 3.379936 2.147365 3.251382 3.805344 4.302174 18 H 3.035364 2.124470 3.310317 3.542005 3.882172 19 C 3.676511 2.735748 3.783517 4.122720 4.338639 20 C 4.213847 3.741417 2.930637 3.862103 5.107579 21 O 4.455667 3.576816 3.753023 4.524086 5.301474 22 O 4.381419 3.262293 4.864150 5.085923 4.897339 23 O 5.245888 4.831549 3.542206 4.678854 6.182680 6 7 8 9 10 6 H 0.000000 7 C 3.645916 0.000000 8 H 3.615797 1.089985 0.000000 9 C 3.327535 1.414617 2.247821 0.000000 10 H 3.080166 2.232701 2.707959 1.094631 0.000000 11 H 2.488477 3.657463 4.293603 2.637319 2.591391 12 H 4.306378 2.580339 2.528605 3.730120 4.552143 13 C 3.465681 3.212756 4.002633 2.878026 3.579982 14 H 4.306709 3.494361 4.462104 2.929580 3.675594 15 H 3.793559 4.281445 4.982250 3.937066 4.517262 16 C 3.995951 2.836689 3.480203 3.201225 4.119138 17 H 4.897766 2.860298 3.647867 3.300854 4.351965 18 H 4.588068 3.886149 4.398227 4.309713 5.186440 19 C 5.005430 1.495414 2.277207 2.311421 3.311823 20 C 4.581354 2.347707 3.383447 1.476416 2.224494 21 O 5.403672 2.374306 3.386672 2.345509 3.319886 22 O 5.994251 2.499263 2.939654 3.517955 4.486460 23 O 5.303883 3.556709 4.570740 2.499356 2.910328 11 12 13 14 15 11 H 0.000000 12 H 4.890295 0.000000 13 C 2.210932 3.498822 0.000000 14 H 2.496626 4.194015 1.124044 0.000000 15 H 2.594194 4.171564 1.125902 1.800552 0.000000 16 C 3.511982 2.192009 1.522581 2.177420 2.173097 17 H 4.133359 2.489687 2.174144 2.280584 2.934918 18 H 4.258228 2.554252 2.181110 2.872466 2.284022 19 C 4.537664 2.828280 3.559417 3.508452 4.641575 20 C 3.146904 4.405069 2.998264 2.491618 4.048149 21 O 4.251566 3.929331 3.375634 2.887344 4.435408 22 O 5.690704 2.930809 4.454945 4.421365 5.456699 23 O 3.408729 5.550407 3.559061 2.761369 4.440429 16 17 18 19 20 16 C 0.000000 17 H 1.126017 0.000000 18 H 1.124613 1.799393 0.000000 19 C 2.913192 2.350207 3.893477 0.000000 20 C 3.415517 3.114106 4.495167 2.277729 0.000000 21 O 3.203521 2.489833 4.200198 1.406893 1.414618 22 O 3.485328 2.742788 4.246820 1.220924 3.407664 23 O 4.279190 3.948640 5.274901 3.400811 1.220362 21 22 23 21 O 0.000000 22 O 2.238207 0.000000 23 O 2.235400 4.433788 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.274297 0.768506 -0.604001 2 6 0 1.328518 1.317169 0.254978 3 6 0 1.423122 -1.378151 0.015868 4 6 0 2.316444 -0.622963 -0.729854 5 1 0 2.836496 1.404847 -1.302420 6 1 0 2.910804 -1.089101 -1.529182 7 6 0 -0.239280 0.694136 -1.093590 8 1 0 0.238887 1.326990 -1.841199 9 6 0 -0.370519 -0.714067 -1.123278 10 1 0 -0.125107 -1.352926 -1.977590 11 1 0 1.351866 -2.464400 -0.161416 12 1 0 1.138702 2.402795 0.262802 13 6 0 1.035755 -0.911261 1.380029 14 1 0 0.069035 -1.392079 1.692664 15 1 0 1.819587 -1.280508 2.098999 16 6 0 0.919367 0.602576 1.494065 17 1 0 -0.139812 0.877952 1.759063 18 1 0 1.560740 0.976073 2.338989 19 6 0 -1.360472 1.172804 -0.227523 20 6 0 -1.483699 -1.101580 -0.234195 21 8 0 -2.023109 0.071280 0.344234 22 8 0 -1.783043 2.279404 0.068322 23 8 0 -2.034146 -2.147267 0.070482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2173541 0.8791558 0.6765219 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 470.5182892627 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 -0.007006 -0.003224 0.021651 Ang= -2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.462896780119E-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 -0.000227404 -0.002993848 0.000959963 2 6 -0.007665998 -0.002636412 0.004637414 3 6 -0.005662830 0.004444555 0.006545766 4 6 0.001285435 0.004329738 -0.004163040 5 1 -0.001010576 -0.000371857 0.000461571 6 1 -0.000911342 -0.000277139 0.000207217 7 6 0.019860333 0.012533102 0.004250991 8 1 0.005270704 -0.000009836 -0.003611705 9 6 -0.013604907 -0.008570394 -0.010646032 10 1 -0.005512335 0.000396117 0.003484307 11 1 0.003642390 -0.000905233 -0.000524979 12 1 0.000641666 -0.000770952 -0.001588343 13 6 0.002680634 0.000814851 -0.001856129 14 1 0.000207072 -0.000092277 -0.000397045 15 1 -0.000252220 0.000019311 -0.000597099 16 6 0.002093507 0.002833901 -0.000497020 17 1 -0.001114448 -0.000418402 0.001525311 18 1 -0.000857436 0.000837689 -0.000220302 19 6 -0.004587106 -0.005471673 -0.000868063 20 6 0.004058011 -0.003312810 0.004312283 21 8 0.002342181 0.000103755 -0.003024761 22 8 0.001096477 0.000249545 0.000952268 23 8 -0.001771808 -0.000731732 0.000657429 ------------------------------------------------------------------- Cartesian Forces: Max 0.019860333 RMS 0.004541686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010532523 RMS 0.002063159 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 --- -0.04450 -0.00025 0.00165 0.00937 0.01140 Eigenvalues --- 0.01294 0.01457 0.01494 0.01965 0.02025 Eigenvalues --- 0.02676 0.02693 0.02744 0.03199 0.03348 Eigenvalues --- 0.03461 0.03545 0.03768 0.03831 0.03896 Eigenvalues --- 0.04084 0.04697 0.04968 0.05809 0.06240 Eigenvalues --- 0.06304 0.06446 0.06842 0.07057 0.07991 Eigenvalues --- 0.08641 0.08750 0.09698 0.10061 0.10199 Eigenvalues --- 0.10597 0.11745 0.12484 0.18160 0.24208 Eigenvalues --- 0.27719 0.28286 0.28624 0.30423 0.32125 Eigenvalues --- 0.32175 0.32242 0.32799 0.32844 0.33642 Eigenvalues --- 0.34441 0.34533 0.36246 0.36356 0.36784 Eigenvalues --- 0.38243 0.38502 0.43640 0.57846 0.67388 Eigenvalues --- 1.12760 1.12852 1.23130 Eigenvectors required to have negative eigenvalues: R4 R8 D65 D58 D73 1 -0.54170 -0.53797 -0.17835 0.15624 0.15599 D60 D3 D33 D20 D46 1 -0.13831 0.13498 -0.13448 -0.13220 0.12439 RFO step: Lambda0=8.915809692D-04 Lambda=-7.18449043D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08948825 RMS(Int)= 0.00368832 Iteration 2 RMS(Cart)= 0.00446346 RMS(Int)= 0.00129784 Iteration 3 RMS(Cart)= 0.00000795 RMS(Int)= 0.00129783 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00129783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62758 0.00102 0.00000 0.01277 0.01191 2.63949 R2 2.64143 0.00396 0.00000 0.00095 -0.00122 2.64021 R3 2.07766 0.00037 0.00000 -0.00067 -0.00067 2.07699 R4 4.08146 0.01053 0.00000 0.00703 0.00711 4.08857 R5 2.08271 0.00094 0.00000 -0.00007 -0.00007 2.08264 R6 2.81143 0.00217 0.00000 0.00406 0.00446 2.81589 R7 2.62150 0.00126 0.00000 0.01231 0.01113 2.63263 R8 4.20684 -0.00126 0.00000 -0.09079 -0.09058 4.11627 R9 2.08423 -0.00059 0.00000 0.00010 0.00010 2.08433 R10 2.82131 -0.00287 0.00000 -0.00722 -0.00629 2.81503 R11 2.07825 0.00019 0.00000 0.00015 0.00015 2.07840 R12 2.05977 0.00049 0.00000 0.00442 0.00442 2.06419 R13 2.67324 -0.00728 0.00000 -0.01229 -0.01171 2.66153 R14 2.82592 -0.00118 0.00000 -0.00959 -0.00963 2.81629 R15 2.06855 -0.00129 0.00000 -0.00348 -0.00348 2.06507 R16 2.79002 0.00497 0.00000 0.01899 0.01908 2.80910 R17 2.12413 0.00000 0.00000 0.00068 0.00068 2.12481 R18 2.12765 -0.00019 0.00000 -0.00069 -0.00069 2.12695 R19 2.87726 -0.00063 0.00000 -0.00389 -0.00222 2.87504 R20 2.12786 -0.00054 0.00000 -0.00233 -0.00233 2.12553 R21 2.12521 0.00004 0.00000 0.00229 0.00229 2.12750 R22 2.65864 -0.00148 0.00000 0.00214 0.00204 2.66068 R23 2.30721 0.00033 0.00000 -0.00045 -0.00045 2.30676 R24 2.67324 -0.00066 0.00000 -0.00892 -0.00894 2.66430 R25 2.30615 -0.00119 0.00000 0.00044 0.00044 2.30659 A1 2.05889 0.00025 0.00000 -0.00464 -0.00476 2.05412 A2 2.10815 -0.00026 0.00000 0.00324 0.00320 2.11135 A3 2.09850 0.00002 0.00000 0.00519 0.00502 2.10352 A4 1.56499 0.00172 0.00000 0.03481 0.03590 1.60089 A5 2.10624 -0.00026 0.00000 0.00027 -0.00083 2.10540 A6 2.10836 -0.00123 0.00000 -0.02393 -0.02434 2.08402 A7 1.73510 -0.00043 0.00000 -0.02249 -0.02092 1.71418 A8 1.75366 -0.00139 0.00000 0.00908 0.00623 1.75989 A9 2.00408 0.00145 0.00000 0.01455 0.01598 2.02006 A10 1.65226 -0.00093 0.00000 -0.02297 -0.02226 1.63001 A11 2.08443 0.00021 0.00000 0.01163 0.01030 2.09473 A12 2.08061 0.00153 0.00000 0.01617 0.01582 2.09643 A13 1.73097 0.00022 0.00000 -0.01275 -0.01115 1.71982 A14 1.73678 -0.00125 0.00000 -0.00018 -0.00269 1.73408 A15 2.02429 -0.00082 0.00000 -0.01102 -0.00997 2.01431 A16 2.06474 -0.00146 0.00000 0.00134 0.00089 2.06564 A17 2.09864 0.00005 0.00000 0.00186 0.00187 2.10052 A18 2.10365 0.00146 0.00000 -0.00455 -0.00428 2.09937 A19 1.51310 0.00395 0.00000 0.03979 0.04108 1.55418 A20 1.94723 -0.00574 0.00000 -0.04646 -0.05061 1.89662 A21 1.66121 -0.00014 0.00000 0.04844 0.05130 1.71251 A22 2.21966 -0.00224 0.00000 -0.01977 -0.01742 2.20224 A23 2.14158 -0.00330 0.00000 -0.02923 -0.03121 2.11037 A24 1.83510 0.00587 0.00000 0.02803 0.02690 1.86200 A25 1.78387 0.00740 0.00000 0.07214 0.06888 1.85275 A26 1.61544 -0.00465 0.00000 -0.03642 -0.03512 1.58031 A27 1.79368 -0.00163 0.00000 -0.05745 -0.05562 1.73806 A28 2.18531 0.00160 0.00000 0.00702 0.00920 2.19451 A29 1.89504 -0.00474 0.00000 -0.02157 -0.02166 1.87338 A30 2.07812 0.00280 0.00000 0.02603 0.02404 2.10216 A31 1.92145 0.00051 0.00000 0.00272 0.00380 1.92525 A32 1.87579 -0.00131 0.00000 0.00047 0.00128 1.87707 A33 1.98144 0.00061 0.00000 -0.00702 -0.01011 1.97133 A34 1.85547 0.00035 0.00000 -0.00025 -0.00072 1.85475 A35 1.91636 -0.00082 0.00000 0.00150 0.00195 1.91831 A36 1.90865 0.00065 0.00000 0.00299 0.00438 1.91303 A37 1.97595 0.00066 0.00000 0.01677 0.01291 1.98886 A38 1.91477 -0.00007 0.00000 0.00146 0.00246 1.91723 A39 1.88533 0.00028 0.00000 -0.01032 -0.00903 1.87629 A40 1.90994 -0.00006 0.00000 0.00306 0.00376 1.91370 A41 1.92078 -0.00076 0.00000 -0.01406 -0.01254 1.90824 A42 1.85295 -0.00009 0.00000 0.00200 0.00143 1.85438 A43 1.91546 -0.00186 0.00000 -0.01056 -0.01122 1.90424 A44 2.33221 0.00259 0.00000 0.01703 0.01735 2.34956 A45 2.03549 -0.00073 0.00000 -0.00642 -0.00610 2.02938 A46 1.89243 0.00176 0.00000 0.00768 0.00718 1.89961 A47 2.36789 -0.00120 0.00000 -0.00870 -0.00857 2.35932 A48 2.02234 -0.00057 0.00000 0.00172 0.00186 2.02420 A49 1.87903 -0.00078 0.00000 0.00638 0.00553 1.88455 D1 -1.20154 0.00054 0.00000 -0.01594 -0.01278 -1.21432 D2 -2.96018 0.00004 0.00000 -0.01069 -0.00995 -2.97012 D3 0.57904 -0.00018 0.00000 0.01296 0.01242 0.59146 D4 1.73978 0.00060 0.00000 0.00591 0.00815 1.74793 D5 -0.01886 0.00010 0.00000 0.01115 0.01098 -0.00788 D6 -2.76283 -0.00012 0.00000 0.03481 0.03335 -2.72948 D7 -0.00984 -0.00091 0.00000 0.03681 0.03663 0.02678 D8 2.94068 -0.00048 0.00000 0.02843 0.02746 2.96814 D9 -2.95231 -0.00094 0.00000 0.01532 0.01601 -2.93631 D10 -0.00179 -0.00050 0.00000 0.00693 0.00684 0.00505 D11 -1.05391 -0.00062 0.00000 -0.11521 -0.11319 -1.16709 D12 1.19590 -0.00267 0.00000 -0.13003 -0.12656 1.06934 D13 3.09021 0.00241 0.00000 -0.08815 -0.08788 3.00233 D14 1.05933 -0.00060 0.00000 -0.11041 -0.10952 0.94981 D15 -2.97404 -0.00265 0.00000 -0.12523 -0.12290 -3.09694 D16 -1.07974 0.00243 0.00000 -0.08335 -0.08421 -1.16395 D17 3.11202 0.00042 0.00000 -0.09911 -0.09714 3.01488 D18 -0.92135 -0.00163 0.00000 -0.11393 -0.11051 -1.03186 D19 0.97295 0.00345 0.00000 -0.07205 -0.07183 0.90112 D20 -0.50095 -0.00046 0.00000 -0.10746 -0.10759 -0.60854 D21 -2.63998 -0.00079 0.00000 -0.12421 -0.12354 -2.76352 D22 1.63064 -0.00080 0.00000 -0.12168 -0.12156 1.50907 D23 1.17339 0.00042 0.00000 -0.06635 -0.06763 1.10577 D24 -0.96564 0.00010 0.00000 -0.08310 -0.08358 -1.04921 D25 -2.97820 0.00009 0.00000 -0.08056 -0.08160 -3.05980 D26 3.01636 -0.00034 0.00000 -0.08266 -0.08320 2.93315 D27 0.87733 -0.00067 0.00000 -0.09941 -0.09916 0.77817 D28 -1.13524 -0.00067 0.00000 -0.09687 -0.09718 -1.23242 D29 1.20516 -0.00097 0.00000 -0.01929 -0.02199 1.18317 D30 -1.74479 -0.00125 0.00000 -0.01161 -0.01353 -1.75832 D31 3.00782 -0.00123 0.00000 -0.04542 -0.04633 2.96149 D32 0.05787 -0.00151 0.00000 -0.03774 -0.03787 0.02000 D33 -0.60344 0.00070 0.00000 -0.00895 -0.00871 -0.61215 D34 2.72979 0.00043 0.00000 -0.00127 -0.00025 2.72954 D35 -0.89732 -0.00208 0.00000 -0.10920 -0.11207 -1.00938 D36 1.31718 -0.00020 0.00000 -0.09719 -0.09863 1.21855 D37 -2.86144 0.00108 0.00000 -0.09129 -0.09079 -2.95224 D38 -3.00628 -0.00212 0.00000 -0.11331 -0.11571 -3.12199 D39 -0.79179 -0.00023 0.00000 -0.10130 -0.10227 -0.89405 D40 1.31278 0.00104 0.00000 -0.09540 -0.09443 1.21834 D41 1.20883 -0.00097 0.00000 -0.09813 -0.10151 1.10731 D42 -2.85986 0.00091 0.00000 -0.08612 -0.08807 -2.94794 D43 -0.75530 0.00218 0.00000 -0.08022 -0.08024 -0.83554 D44 2.78644 -0.00077 0.00000 -0.08760 -0.08795 2.69849 D45 -1.48294 -0.00082 0.00000 -0.08622 -0.08610 -1.56903 D46 0.63012 -0.00053 0.00000 -0.08655 -0.08605 0.54408 D47 1.02632 0.00065 0.00000 -0.06490 -0.06428 0.96204 D48 3.04013 0.00061 0.00000 -0.06351 -0.06243 2.97770 D49 -1.13000 0.00090 0.00000 -0.06384 -0.06238 -1.19238 D50 -0.80910 0.00134 0.00000 -0.04672 -0.04704 -0.85614 D51 1.20471 0.00130 0.00000 -0.04533 -0.04519 1.15951 D52 -2.96542 0.00158 0.00000 -0.04566 -0.04515 -3.01056 D53 -0.16867 0.00237 0.00000 0.13825 0.13891 -0.02976 D54 -1.94957 0.00203 0.00000 0.12685 0.12655 -1.82302 D55 1.71870 0.00210 0.00000 0.09796 0.09781 1.81651 D56 1.62595 0.00156 0.00000 0.14149 0.14240 1.76835 D57 -0.15495 0.00122 0.00000 0.13008 0.13003 -0.02491 D58 -2.76987 0.00129 0.00000 0.10119 0.10130 -2.66857 D59 -1.94855 0.00189 0.00000 0.08713 0.08817 -1.86037 D60 2.55374 0.00155 0.00000 0.07573 0.07581 2.62955 D61 -0.06118 0.00163 0.00000 0.04683 0.04708 -0.01410 D62 -1.87804 0.00292 0.00000 -0.04849 -0.04698 -1.92502 D63 1.25512 0.00345 0.00000 -0.04230 -0.04122 1.21390 D64 2.84494 -0.00142 0.00000 -0.12450 -0.12350 2.72145 D65 -0.30508 -0.00089 0.00000 -0.11831 -0.11774 -0.42282 D66 0.11184 -0.00192 0.00000 -0.07522 -0.07594 0.03590 D67 -3.03818 -0.00138 0.00000 -0.06904 -0.07019 -3.10837 D68 1.87307 0.00508 0.00000 0.04306 0.04149 1.91456 D69 -1.30645 0.00465 0.00000 0.06821 0.06681 -1.23963 D70 -0.00759 -0.00081 0.00000 -0.00513 -0.00441 -0.01200 D71 3.09608 -0.00123 0.00000 0.02003 0.02091 3.11699 D72 -2.66002 -0.00051 0.00000 -0.02652 -0.02715 -2.68717 D73 0.44364 -0.00094 0.00000 -0.00136 -0.00182 0.44182 D74 -0.08635 0.00103 0.00000 0.13515 0.13529 0.04893 D75 2.05536 0.00135 0.00000 0.15094 0.15047 2.20583 D76 -2.19803 0.00076 0.00000 0.14706 0.14718 -2.05084 D77 -2.24544 0.00055 0.00000 0.13552 0.13613 -2.10932 D78 -0.10373 0.00087 0.00000 0.15131 0.15131 0.04758 D79 1.92607 0.00028 0.00000 0.14743 0.14802 2.07409 D80 2.00816 0.00022 0.00000 0.13324 0.13335 2.14151 D81 -2.13331 0.00053 0.00000 0.14903 0.14853 -1.98478 D82 -0.10351 -0.00005 0.00000 0.14516 0.14524 0.04173 D83 -0.11806 0.00190 0.00000 0.07440 0.07459 -0.04347 D84 3.03036 0.00145 0.00000 0.06926 0.06989 3.10024 D85 0.07819 -0.00055 0.00000 -0.04273 -0.04364 0.03455 D86 -3.03395 -0.00019 0.00000 -0.06197 -0.06321 -3.09716 Item Value Threshold Converged? Maximum Force 0.010533 0.000450 NO RMS Force 0.002063 0.000300 NO Maximum Displacement 0.303976 0.001800 NO RMS Displacement 0.089348 0.001200 NO Predicted change in Energy=-4.061200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.187829 -0.717848 -0.767266 2 6 0 -1.282274 -1.361022 0.079632 3 6 0 -1.307716 1.346904 0.071575 4 6 0 -2.208448 0.679087 -0.755172 5 1 0 -2.738738 -1.277613 -1.536141 6 1 0 -2.781022 1.233027 -1.513434 7 6 0 0.400846 -0.687863 -1.101481 8 1 0 0.055460 -1.321444 -1.921514 9 6 0 0.423975 0.720334 -1.091765 10 1 0 0.118178 1.369398 -1.916018 11 1 0 -1.179969 2.438657 -0.019642 12 1 0 -1.109092 -2.446227 -0.003611 13 6 0 -0.934575 0.767784 1.392347 14 1 0 0.079564 1.136921 1.707849 15 1 0 -1.664233 1.161162 2.153717 16 6 0 -0.958042 -0.753418 1.401035 17 1 0 0.030096 -1.144790 1.769207 18 1 0 -1.731984 -1.110061 2.136768 19 6 0 1.490929 -1.139994 -0.191349 20 6 0 1.508848 1.139154 -0.165828 21 8 0 2.111726 -0.012667 0.379724 22 8 0 1.931276 -2.227708 0.144880 23 8 0 1.973309 2.208247 0.196352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396760 0.000000 3 C 2.396133 2.708057 0.000000 4 C 1.397140 2.390971 1.393128 0.000000 5 H 1.099093 2.176917 3.394210 2.172510 0.000000 6 H 2.171303 3.393110 2.166992 1.099842 2.511099 7 C 2.610333 2.163577 2.904397 2.965956 3.223930 8 H 2.594025 2.407423 3.598713 3.238481 2.820989 9 C 2.999198 2.935217 2.178234 2.654175 3.767230 10 H 3.315704 3.660475 2.446264 2.690219 3.913176 11 H 3.396800 3.802352 1.102980 2.166762 4.305833 12 H 2.175806 1.102085 3.799072 3.397207 2.523896 13 C 2.905456 2.525060 1.489648 2.498490 4.001836 14 H 3.835027 3.278019 2.155465 3.392798 4.929125 15 H 3.512403 3.287724 2.120594 2.998366 4.551619 16 C 2.493025 1.490106 2.510197 2.874859 3.474574 17 H 3.396346 2.150286 3.298520 3.835374 4.313862 18 H 2.965643 2.120620 3.237546 3.433859 3.812071 19 C 3.747418 2.795163 3.753159 4.160810 4.440437 20 C 4.180383 3.755195 2.834175 3.791737 5.075481 21 O 4.505446 3.664335 3.692692 4.520001 5.366342 22 O 4.480927 3.329009 4.824343 5.137788 5.053468 23 O 5.177418 4.832403 3.394496 4.553111 6.111967 6 7 8 9 10 6 H 0.000000 7 C 3.739493 0.000000 8 H 3.838943 1.092323 0.000000 9 C 3.273021 1.408421 2.234535 0.000000 10 H 2.930193 2.230626 2.691578 1.092790 0.000000 11 H 2.499667 3.666671 4.391101 2.583547 2.534708 12 H 4.314142 2.564582 2.509914 3.682592 4.441001 13 C 3.474101 3.181421 4.040634 2.831735 3.523565 14 H 4.309160 3.365323 4.383653 2.851316 3.631522 15 H 3.834107 4.275483 5.072296 3.884339 4.447819 16 C 3.970309 2.848415 3.519826 3.208733 4.082578 17 H 4.932761 2.930374 3.695033 3.437876 4.462038 18 H 4.462569 3.900446 4.439515 4.292078 5.098617 19 C 5.062480 1.490316 2.255430 2.325932 3.340056 20 C 4.497537 2.332618 3.354000 1.486512 2.247252 21 O 5.392104 2.361561 3.352137 2.356072 3.339876 22 O 6.077207 2.503349 2.934277 3.534430 4.524798 23 O 5.145687 3.541816 4.541170 2.504708 2.933818 11 12 13 14 15 11 H 0.000000 12 H 4.885425 0.000000 13 C 2.201306 3.508422 0.000000 14 H 2.503031 4.144991 1.124403 0.000000 15 H 2.567098 4.239753 1.125535 1.800059 0.000000 16 C 3.500988 2.204870 1.521408 2.178105 2.175052 17 H 4.183937 2.476767 2.174984 2.283072 2.887215 18 H 4.189061 2.598953 2.171711 2.917980 2.272297 19 C 4.468771 2.915751 3.468542 3.283785 4.555183 20 C 2.989952 4.442396 2.921667 2.356591 3.930548 21 O 4.123559 4.054976 3.303704 2.686103 4.333912 22 O 5.610871 3.051826 4.329232 4.146376 5.333624 23 O 3.169054 5.586171 3.458486 2.649270 4.261381 16 17 18 19 20 16 C 0.000000 17 H 1.124784 0.000000 18 H 1.125826 1.800343 0.000000 19 C 2.946623 2.444961 3.975952 0.000000 20 C 3.481728 3.338782 4.567703 2.279361 0.000000 21 O 3.318925 2.746916 4.366416 1.407970 1.409887 22 O 3.478450 2.725001 4.316969 1.220687 3.407454 23 O 4.337688 4.182440 5.339062 3.404955 1.220597 21 22 23 21 O 0.000000 22 O 2.234752 0.000000 23 O 2.232765 4.436452 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301154 0.694868 -0.657189 2 6 0 1.367374 1.339548 0.157294 3 6 0 1.359559 -1.368191 0.116530 4 6 0 2.303896 -0.702263 -0.661656 5 1 0 2.892154 1.256597 -1.394200 6 1 0 2.902261 -1.254473 -1.401031 7 6 0 -0.270545 0.702366 -1.104564 8 1 0 0.118304 1.341170 -1.900741 9 6 0 -0.311541 -0.705430 -1.113459 10 1 0 0.022038 -1.348510 -1.931604 11 1 0 1.222405 -2.457034 0.006188 12 1 0 1.211483 2.427819 0.080124 13 6 0 0.936064 -0.800099 1.426865 14 1 0 -0.095437 -1.159825 1.693109 15 1 0 1.626693 -1.211944 2.214421 16 6 0 0.977991 0.720460 1.455572 17 1 0 -0.020413 1.120160 1.785068 18 1 0 1.723285 1.058253 2.228822 19 6 0 -1.393803 1.157666 -0.237364 20 6 0 -1.441089 -1.121202 -0.241122 21 8 0 -2.052982 0.031729 0.291907 22 8 0 -1.834949 2.246895 0.092861 23 8 0 -1.934211 -2.188443 0.087032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2184501 0.8854941 0.6790813 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 470.9374987955 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.017105 0.002596 -0.002224 Ang= 2.00 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) = -0.499725976097E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-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 0.001794065 -0.000364627 0.002509573 2 6 -0.004198008 0.001770074 -0.000563023 3 6 -0.001649326 0.002929465 0.001803858 4 6 0.001647621 0.000265371 -0.003052017 5 1 -0.000535268 -0.000138452 0.000513752 6 1 -0.000889990 -0.000272749 0.000383299 7 6 0.003877181 -0.001478324 0.001296460 8 1 0.001304712 0.000029254 -0.000656703 9 6 -0.003452947 0.001488445 -0.000974618 10 1 -0.000845882 0.000355948 0.000854054 11 1 0.001092993 -0.000326971 -0.000773150 12 1 0.000430573 0.000093015 -0.000510545 13 6 -0.000261464 -0.001126012 -0.001782638 14 1 -0.000652352 0.000297187 0.000727477 15 1 -0.000228393 -0.000451743 0.000018583 16 6 0.002067283 -0.001234681 0.001298071 17 1 0.000005449 -0.000112196 0.000042839 18 1 -0.000319030 0.000028204 -0.000284381 19 6 -0.001755633 -0.001478265 -0.000265794 20 6 0.001300071 -0.000157793 -0.000889376 21 8 0.001717969 -0.000275752 0.000198978 22 8 0.000153753 0.000262658 0.000132055 23 8 -0.000603375 -0.000102056 -0.000026753 ------------------------------------------------------------------- Cartesian Forces: Max 0.004198008 RMS 0.001340020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001899334 RMS 0.000530833 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 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04504 0.00136 0.00186 0.00809 0.01141 Eigenvalues --- 0.01286 0.01460 0.01484 0.01970 0.02078 Eigenvalues --- 0.02688 0.02720 0.02769 0.03196 0.03356 Eigenvalues --- 0.03458 0.03541 0.03775 0.03842 0.03949 Eigenvalues --- 0.04079 0.04782 0.04976 0.05843 0.06217 Eigenvalues --- 0.06342 0.06447 0.06853 0.07059 0.08017 Eigenvalues --- 0.08761 0.08769 0.09754 0.10081 0.10222 Eigenvalues --- 0.10721 0.11820 0.12539 0.18264 0.24488 Eigenvalues --- 0.27765 0.28340 0.28673 0.30509 0.32125 Eigenvalues --- 0.32178 0.32245 0.32861 0.32871 0.33653 Eigenvalues --- 0.34525 0.34550 0.36358 0.36394 0.36793 Eigenvalues --- 0.38255 0.38527 0.43665 0.58152 0.67463 Eigenvalues --- 1.12779 1.12888 1.23485 Eigenvectors required to have negative eigenvalues: R8 R4 D65 D58 D73 1 -0.54565 -0.54164 -0.17173 0.15679 0.15473 D3 D60 D33 D20 D46 1 0.13788 -0.13421 -0.12986 -0.12850 0.12662 RFO step: Lambda0=1.762116986D-05 Lambda=-8.68450826D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03117941 RMS(Int)= 0.00048083 Iteration 2 RMS(Cart)= 0.00056583 RMS(Int)= 0.00021709 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00021709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63949 -0.00190 0.00000 -0.00068 -0.00087 2.63862 R2 2.64021 0.00020 0.00000 0.00036 -0.00001 2.64020 R3 2.07699 -0.00002 0.00000 0.00050 0.00050 2.07748 R4 4.08857 0.00170 0.00000 0.00613 0.00615 4.09472 R5 2.08264 0.00001 0.00000 0.00020 0.00020 2.08284 R6 2.81589 -0.00008 0.00000 -0.00220 -0.00213 2.81376 R7 2.63263 0.00034 0.00000 0.00370 0.00355 2.63618 R8 4.11627 -0.00011 0.00000 -0.00998 -0.00990 4.10636 R9 2.08433 -0.00013 0.00000 -0.00126 -0.00126 2.08307 R10 2.81503 0.00040 0.00000 0.00039 0.00049 2.81551 R11 2.07840 0.00006 0.00000 -0.00081 -0.00081 2.07759 R12 2.06419 0.00006 0.00000 0.00049 0.00049 2.06468 R13 2.66153 0.00161 0.00000 -0.00434 -0.00416 2.65737 R14 2.81629 -0.00052 0.00000 0.00117 0.00115 2.81744 R15 2.06507 -0.00020 0.00000 -0.00004 -0.00004 2.06504 R16 2.80910 0.00051 0.00000 0.00226 0.00229 2.81139 R17 2.12481 -0.00029 0.00000 -0.00033 -0.00033 2.12448 R18 2.12695 0.00000 0.00000 0.00102 0.00102 2.12797 R19 2.87504 0.00024 0.00000 0.00059 0.00080 2.87584 R20 2.12553 0.00006 0.00000 -0.00072 -0.00072 2.12482 R21 2.12750 0.00002 0.00000 0.00017 0.00017 2.12767 R22 2.66068 0.00071 0.00000 0.00030 0.00026 2.66094 R23 2.30676 -0.00014 0.00000 -0.00027 -0.00027 2.30650 R24 2.66430 0.00115 0.00000 -0.00140 -0.00139 2.66291 R25 2.30659 -0.00033 0.00000 -0.00009 -0.00009 2.30651 A1 2.05412 0.00127 0.00000 0.00619 0.00602 2.06014 A2 2.11135 -0.00068 0.00000 -0.00406 -0.00398 2.10737 A3 2.10352 -0.00057 0.00000 -0.00188 -0.00181 2.10171 A4 1.60089 0.00004 0.00000 0.01990 0.02004 1.62092 A5 2.10540 0.00000 0.00000 -0.00420 -0.00434 2.10107 A6 2.08402 0.00010 0.00000 0.00733 0.00741 2.09143 A7 1.71418 -0.00047 0.00000 -0.00843 -0.00814 1.70604 A8 1.75989 0.00052 0.00000 -0.01970 -0.02028 1.73961 A9 2.02006 -0.00013 0.00000 -0.00006 -0.00001 2.02005 A10 1.63001 -0.00039 0.00000 -0.01634 -0.01615 1.61386 A11 2.09473 0.00026 0.00000 0.01019 0.00978 2.10451 A12 2.09643 -0.00056 0.00000 -0.00864 -0.00859 2.08785 A13 1.71982 -0.00019 0.00000 -0.01738 -0.01704 1.70278 A14 1.73408 0.00007 0.00000 0.01746 0.01687 1.75095 A15 2.01431 0.00051 0.00000 0.00534 0.00561 2.01992 A16 2.06564 -0.00079 0.00000 -0.00559 -0.00579 2.05985 A17 2.10052 -0.00001 0.00000 0.00214 0.00212 2.10264 A18 2.09937 0.00093 0.00000 0.00712 0.00714 2.10651 A19 1.55418 0.00064 0.00000 0.01118 0.01139 1.56557 A20 1.89662 -0.00130 0.00000 -0.01701 -0.01753 1.87909 A21 1.71251 0.00045 0.00000 0.02184 0.02214 1.73465 A22 2.20224 -0.00034 0.00000 -0.00262 -0.00233 2.19991 A23 2.11037 -0.00062 0.00000 -0.00777 -0.00803 2.10234 A24 1.86200 0.00101 0.00000 0.00246 0.00234 1.86434 A25 1.85275 0.00090 0.00000 0.01985 0.01936 1.87211 A26 1.58031 -0.00109 0.00000 -0.01059 -0.01046 1.56986 A27 1.73806 0.00092 0.00000 -0.01949 -0.01922 1.71884 A28 2.19451 0.00070 0.00000 0.00341 0.00373 2.19824 A29 1.87338 -0.00119 0.00000 -0.00107 -0.00117 1.87221 A30 2.10216 0.00023 0.00000 0.00259 0.00234 2.10450 A31 1.92525 -0.00005 0.00000 -0.00258 -0.00241 1.92284 A32 1.87707 -0.00017 0.00000 -0.00432 -0.00407 1.87300 A33 1.97133 0.00090 0.00000 0.01085 0.01015 1.98148 A34 1.85475 -0.00003 0.00000 0.00146 0.00134 1.85610 A35 1.91831 -0.00035 0.00000 0.00125 0.00134 1.91965 A36 1.91303 -0.00036 0.00000 -0.00743 -0.00711 1.90593 A37 1.98886 -0.00081 0.00000 -0.00838 -0.00910 1.97977 A38 1.91723 0.00041 0.00000 0.00537 0.00565 1.92287 A39 1.87629 -0.00011 0.00000 -0.00017 -0.00002 1.87627 A40 1.91370 0.00049 0.00000 0.00479 0.00486 1.91857 A41 1.90824 0.00009 0.00000 -0.00086 -0.00052 1.90772 A42 1.85438 -0.00003 0.00000 -0.00039 -0.00050 1.85388 A43 1.90424 -0.00015 0.00000 -0.00116 -0.00131 1.90293 A44 2.34956 0.00042 0.00000 0.00205 0.00212 2.35168 A45 2.02938 -0.00027 0.00000 -0.00088 -0.00081 2.02857 A46 1.89961 0.00061 0.00000 0.00068 0.00061 1.90022 A47 2.35932 -0.00072 0.00000 -0.00239 -0.00239 2.35693 A48 2.02420 0.00011 0.00000 0.00183 0.00184 2.02603 A49 1.88455 -0.00025 0.00000 0.00066 0.00048 1.88504 D1 -1.21432 -0.00013 0.00000 0.01941 0.01980 -1.19452 D2 -2.97012 0.00040 0.00000 0.01777 0.01782 -2.95231 D3 0.59146 0.00052 0.00000 0.00946 0.00939 0.60084 D4 1.74793 -0.00003 0.00000 0.02080 0.02108 1.76901 D5 -0.00788 0.00050 0.00000 0.01916 0.01910 0.01122 D6 -2.72948 0.00061 0.00000 0.01084 0.01067 -2.71881 D7 0.02678 -0.00052 0.00000 -0.02788 -0.02788 -0.00110 D8 2.96814 0.00033 0.00000 -0.00647 -0.00660 2.96154 D9 -2.93631 -0.00061 0.00000 -0.02901 -0.02892 -2.96523 D10 0.00505 0.00025 0.00000 -0.00760 -0.00764 -0.00259 D11 -1.16709 -0.00008 0.00000 -0.04353 -0.04336 -1.21046 D12 1.06934 -0.00050 0.00000 -0.04587 -0.04549 1.02385 D13 3.00233 0.00042 0.00000 -0.03888 -0.03895 2.96338 D14 0.94981 -0.00013 0.00000 -0.04512 -0.04508 0.90473 D15 -3.09694 -0.00056 0.00000 -0.04746 -0.04721 3.13904 D16 -1.16395 0.00037 0.00000 -0.04047 -0.04066 -1.20462 D17 3.01488 -0.00027 0.00000 -0.05294 -0.05255 2.96233 D18 -1.03186 -0.00070 0.00000 -0.05528 -0.05468 -1.08654 D19 0.90112 0.00023 0.00000 -0.04828 -0.04813 0.85299 D20 -0.60854 0.00024 0.00000 0.04085 0.04072 -0.56782 D21 -2.76352 -0.00013 0.00000 0.03651 0.03663 -2.72690 D22 1.50907 -0.00025 0.00000 0.03427 0.03429 1.54336 D23 1.10577 0.00062 0.00000 0.05459 0.05418 1.15994 D24 -1.04921 0.00025 0.00000 0.05025 0.05008 -0.99914 D25 -3.05980 0.00014 0.00000 0.04802 0.04774 -3.01207 D26 2.93315 0.00032 0.00000 0.03402 0.03379 2.96695 D27 0.77817 -0.00005 0.00000 0.02968 0.02970 0.80787 D28 -1.23242 -0.00016 0.00000 0.02744 0.02735 -1.20507 D29 1.18317 0.00047 0.00000 0.01644 0.01608 1.19925 D30 -1.75832 -0.00028 0.00000 -0.00437 -0.00466 -1.76297 D31 2.96149 0.00005 0.00000 -0.01188 -0.01201 2.94947 D32 0.02000 -0.00069 0.00000 -0.03269 -0.03275 -0.01275 D33 -0.61215 0.00072 0.00000 0.00758 0.00769 -0.60446 D34 2.72954 -0.00002 0.00000 -0.01322 -0.01304 2.71650 D35 -1.00938 -0.00019 0.00000 -0.04261 -0.04293 -1.05231 D36 1.21855 0.00036 0.00000 -0.03824 -0.03833 1.18022 D37 -2.95224 0.00048 0.00000 -0.03994 -0.03984 -2.99208 D38 -3.12199 -0.00035 0.00000 -0.04682 -0.04726 3.11394 D39 -0.89405 0.00020 0.00000 -0.04246 -0.04267 -0.93672 D40 1.21834 0.00032 0.00000 -0.04416 -0.04418 1.17416 D41 1.10731 -0.00085 0.00000 -0.05227 -0.05276 1.05456 D42 -2.94794 -0.00030 0.00000 -0.04790 -0.04816 -2.99610 D43 -0.83554 -0.00018 0.00000 -0.04960 -0.04967 -0.88521 D44 2.69849 0.00006 0.00000 0.04958 0.04948 2.74797 D45 -1.56903 -0.00009 0.00000 0.04754 0.04754 -1.52149 D46 0.54408 -0.00010 0.00000 0.04204 0.04216 0.58623 D47 0.96204 0.00062 0.00000 0.06049 0.06062 1.02266 D48 2.97770 0.00047 0.00000 0.05844 0.05868 3.03638 D49 -1.19238 0.00046 0.00000 0.05295 0.05330 -1.13908 D50 -0.85614 0.00066 0.00000 0.06955 0.06947 -0.78667 D51 1.15951 0.00050 0.00000 0.06751 0.06754 1.22705 D52 -3.01056 0.00049 0.00000 0.06201 0.06215 -2.94841 D53 -0.02976 0.00020 0.00000 0.04524 0.04523 0.01547 D54 -1.82302 0.00058 0.00000 0.04165 0.04161 -1.78141 D55 1.81651 0.00114 0.00000 0.03111 0.03109 1.84760 D56 1.76835 -0.00019 0.00000 0.04480 0.04483 1.81318 D57 -0.02491 0.00019 0.00000 0.04121 0.04121 0.01630 D58 -2.66857 0.00074 0.00000 0.03067 0.03069 -2.63788 D59 -1.86037 -0.00022 0.00000 0.02633 0.02635 -1.83402 D60 2.62955 0.00016 0.00000 0.02274 0.02273 2.65228 D61 -0.01410 0.00072 0.00000 0.01220 0.01221 -0.00190 D62 -1.92502 0.00018 0.00000 -0.01958 -0.01924 -1.94426 D63 1.21390 0.00066 0.00000 -0.02082 -0.02057 1.19332 D64 2.72145 -0.00074 0.00000 -0.04467 -0.04452 2.67693 D65 -0.42282 -0.00025 0.00000 -0.04591 -0.04585 -0.46867 D66 0.03590 -0.00077 0.00000 -0.02891 -0.02899 0.00692 D67 -3.10837 -0.00029 0.00000 -0.03015 -0.03032 -3.13868 D68 1.91456 0.00055 0.00000 0.02179 0.02143 1.93599 D69 -1.23963 0.00071 0.00000 0.03546 0.03516 -1.20447 D70 -0.01200 -0.00044 0.00000 0.00821 0.00830 -0.00370 D71 3.11699 -0.00028 0.00000 0.02189 0.02203 3.13902 D72 -2.68717 -0.00012 0.00000 -0.00202 -0.00210 -2.68927 D73 0.44182 0.00004 0.00000 0.01165 0.01163 0.45345 D74 0.04893 -0.00033 0.00000 -0.06083 -0.06087 -0.01193 D75 2.20583 0.00000 0.00000 -0.05616 -0.05633 2.14950 D76 -2.05084 0.00029 0.00000 -0.05441 -0.05447 -2.10531 D77 -2.10932 -0.00066 0.00000 -0.06620 -0.06609 -2.17540 D78 0.04758 -0.00033 0.00000 -0.06153 -0.06155 -0.01397 D79 2.07409 -0.00004 0.00000 -0.05978 -0.05969 2.01440 D80 2.14151 -0.00021 0.00000 -0.06437 -0.06436 2.07715 D81 -1.98478 0.00011 0.00000 -0.05969 -0.05982 -2.04461 D82 0.04173 0.00040 0.00000 -0.05794 -0.05796 -0.01623 D83 -0.04347 0.00052 0.00000 0.03413 0.03423 -0.00924 D84 3.10024 0.00014 0.00000 0.03511 0.03528 3.13553 D85 0.03455 -0.00006 0.00000 -0.02636 -0.02651 0.00804 D86 -3.09716 -0.00017 0.00000 -0.03705 -0.03728 -3.13444 Item Value Threshold Converged? Maximum Force 0.001899 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.119294 0.001800 NO RMS Displacement 0.031169 0.001200 NO Predicted change in Energy=-4.893971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.203299 -0.691203 -0.763285 2 6 0 -1.300346 -1.354357 0.070111 3 6 0 -1.288734 1.354425 0.078289 4 6 0 -2.196476 0.705909 -0.759251 5 1 0 -2.778686 -1.242842 -1.520389 6 1 0 -2.764179 1.268409 -1.514243 7 6 0 0.412270 -0.708501 -1.089618 8 1 0 0.095501 -1.358485 -1.908712 9 6 0 0.413367 0.697661 -1.102144 10 1 0 0.083740 1.332123 -1.928551 11 1 0 -1.118295 2.439673 -0.012710 12 1 0 -1.145371 -2.441125 -0.028597 13 6 0 -0.945837 0.754182 1.398118 14 1 0 0.049724 1.138422 1.751821 15 1 0 -1.708875 1.120019 2.141072 16 6 0 -0.943483 -0.767632 1.391270 17 1 0 0.058638 -1.150800 1.727752 18 1 0 -1.692666 -1.144384 2.142578 19 6 0 1.504352 -1.132545 -0.167449 20 6 0 1.499423 1.146617 -0.189869 21 8 0 2.130541 0.013051 0.360061 22 8 0 1.942637 -2.208030 0.208008 23 8 0 1.936339 2.229434 0.165601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396298 0.000000 3 C 2.393589 2.708820 0.000000 4 C 1.397134 2.394908 1.395007 0.000000 5 H 1.099356 2.174308 3.394338 2.171619 0.000000 6 H 2.172235 3.395863 2.172670 1.099412 2.511301 7 C 2.635905 2.166831 2.917719 2.985842 3.263937 8 H 2.653630 2.421600 3.636504 3.291829 2.902606 9 C 2.981729 2.919207 2.172995 2.632284 3.758947 10 H 3.268370 3.623192 2.431376 2.637952 3.871760 11 H 3.397496 3.799298 1.102312 2.173876 4.311718 12 H 2.172833 1.102190 3.799760 3.397425 2.515759 13 C 2.888254 2.516986 1.489906 2.494127 3.983105 14 H 3.840494 3.296177 2.153796 3.396758 4.937376 15 H 3.458362 3.252431 2.118145 2.970036 4.487082 16 C 2.497015 1.488979 2.519175 2.892413 3.474414 17 H 3.396005 2.153148 3.288205 3.836416 4.313849 18 H 2.984988 2.119698 3.266266 3.478220 3.821840 19 C 3.781069 2.823467 3.747897 4.174478 4.492998 20 C 4.173313 3.763133 2.808721 3.765381 5.077599 21 O 4.532113 3.704708 3.683764 4.522829 5.404986 22 O 4.520283 3.356294 4.811410 5.153531 5.119554 23 O 5.150685 4.829990 3.342807 4.500738 6.093499 6 7 8 9 10 6 H 0.000000 7 C 3.765409 0.000000 8 H 3.903069 1.092583 0.000000 9 C 3.254593 1.406218 2.231440 0.000000 10 H 2.878602 2.230670 2.690707 1.092770 0.000000 11 H 2.517020 3.662425 4.415215 2.562705 2.518333 12 H 4.311418 2.560078 2.499341 3.665261 4.399766 13 C 3.471692 3.189471 4.059910 2.846390 3.529982 14 H 4.313017 3.408275 4.431268 2.910605 3.685623 15 H 3.807494 4.275523 5.079321 3.898813 4.451998 16 C 3.987781 2.827785 3.509768 3.194563 4.060218 17 H 4.932686 2.873718 3.642576 3.398669 4.419739 18 H 4.510216 3.881731 4.433545 4.284474 5.085548 19 C 5.079251 1.490923 2.251201 2.326705 3.345775 20 C 4.466218 2.330861 3.346782 1.487725 2.249797 21 O 5.389547 2.361072 3.342129 2.356994 3.341719 22 O 6.099663 2.504884 2.934986 3.535280 4.533550 23 O 5.083337 3.539749 4.534823 2.504586 2.936454 11 12 13 14 15 11 H 0.000000 12 H 4.880898 0.000000 13 C 2.204780 3.505041 0.000000 14 H 2.484168 4.172684 1.124227 0.000000 15 H 2.594041 4.207938 1.126075 1.801257 0.000000 16 C 3.505498 2.203941 1.521831 2.179334 2.170542 17 H 4.160033 2.489846 2.178666 2.289366 2.907156 18 H 4.221448 2.587483 2.171756 2.898243 2.264461 19 C 4.434293 2.958495 3.466145 3.310110 4.552817 20 C 2.925035 4.460138 2.941939 2.423191 3.965750 21 O 4.072147 4.111646 3.330306 2.744677 4.374757 22 O 5.569485 3.105818 4.305153 4.143093 5.305298 23 O 3.067048 5.598997 3.464449 2.695500 4.291955 16 17 18 19 20 16 C 0.000000 17 H 1.124404 0.000000 18 H 1.125913 1.799774 0.000000 19 C 2.924835 2.383738 3.944272 0.000000 20 C 3.483122 3.321333 4.569291 2.279277 0.000000 21 O 3.335039 2.741881 4.374235 1.408109 1.409149 22 O 3.435774 2.641365 4.253155 1.220545 3.407110 23 O 4.333364 4.170379 5.334863 3.405941 1.220552 21 22 23 21 O 0.000000 22 O 2.234196 0.000000 23 O 2.233356 4.437671 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312450 0.673450 -0.665981 2 6 0 1.376525 1.350642 0.118305 3 6 0 1.348961 -1.357780 0.155642 4 6 0 2.297408 -0.723473 -0.646945 5 1 0 2.924689 1.213535 -1.402224 6 1 0 2.895462 -1.297378 -1.369213 7 6 0 -0.285521 0.700831 -1.110721 8 1 0 0.071742 1.339917 -1.921689 9 6 0 -0.294144 -0.705358 -1.107868 10 1 0 0.068900 -1.350769 -1.911478 11 1 0 1.176572 -2.443069 0.068912 12 1 0 1.232437 2.437033 0.000765 13 6 0 0.950125 -0.740984 1.451910 14 1 0 -0.062624 -1.115998 1.764307 15 1 0 1.676627 -1.102472 2.232656 16 6 0 0.956844 0.780649 1.428279 17 1 0 -0.057260 1.172826 1.714765 18 1 0 1.673402 1.161859 2.208603 19 6 0 -1.415773 1.140919 -0.243712 20 6 0 -1.422954 -1.138345 -0.240900 21 8 0 -2.071786 0.004615 0.267394 22 8 0 -1.864407 2.222835 0.099678 23 8 0 -1.881742 -2.214798 0.106247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191517 0.8860073 0.6789901 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 470.9514147517 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.008361 0.000521 -0.004778 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503300754998E-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 0.001757450 -0.000446153 0.001064786 2 6 -0.002273391 0.000335186 -0.001293655 3 6 -0.001631849 0.000033106 -0.000046871 4 6 0.001212957 -0.000000827 0.000135093 5 1 -0.000232840 -0.000032753 0.000242614 6 1 -0.000339298 -0.000093206 0.000177089 7 6 0.001928531 -0.003616642 0.000792290 8 1 0.000011682 -0.000124477 0.000070504 9 6 -0.001025224 0.004283640 -0.000072211 10 1 0.000116851 0.000153157 0.000206906 11 1 0.000030290 -0.000063780 -0.000271564 12 1 0.000134320 -0.000067728 -0.000213592 13 6 0.000350002 0.000166213 -0.000163429 14 1 -0.000074239 -0.000033938 0.000046863 15 1 0.000005504 0.000028898 -0.000019322 16 6 0.000292565 0.000335791 0.000229472 17 1 -0.000323457 -0.000124448 0.000443029 18 1 -0.000186063 0.000133128 -0.000090240 19 6 -0.001267307 -0.000861022 -0.001415990 20 6 0.000048794 0.000071071 -0.000480616 21 8 0.001150752 -0.000078146 0.001134565 22 8 0.000393985 0.000055180 -0.000195990 23 8 -0.000080014 -0.000052249 -0.000279730 ------------------------------------------------------------------- Cartesian Forces: Max 0.004283640 RMS 0.000941695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003278339 RMS 0.000423394 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 8 9 10 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04450 0.00102 0.00373 0.00745 0.01140 Eigenvalues --- 0.01285 0.01479 0.01488 0.01966 0.02328 Eigenvalues --- 0.02646 0.02728 0.02732 0.03206 0.03353 Eigenvalues --- 0.03464 0.03550 0.03760 0.03843 0.03935 Eigenvalues --- 0.04062 0.04793 0.04974 0.05833 0.06201 Eigenvalues --- 0.06441 0.06463 0.06861 0.07057 0.08025 Eigenvalues --- 0.08773 0.08814 0.09739 0.10124 0.10243 Eigenvalues --- 0.10759 0.11835 0.12692 0.18276 0.24685 Eigenvalues --- 0.27811 0.28557 0.28687 0.30589 0.32126 Eigenvalues --- 0.32181 0.32248 0.32899 0.32915 0.33654 Eigenvalues --- 0.34554 0.34566 0.36360 0.36457 0.36797 Eigenvalues --- 0.38257 0.38582 0.43679 0.58296 0.67466 Eigenvalues --- 1.12787 1.12893 1.23575 Eigenvectors required to have negative eigenvalues: R8 R4 D65 D73 D58 1 0.55385 0.53894 0.16553 -0.16242 -0.14880 D60 D33 D3 D20 D46 1 0.13861 0.13424 -0.13367 0.12908 -0.12677 RFO step: Lambda0=6.303427651D-06 Lambda=-1.64041604D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01121205 RMS(Int)= 0.00009062 Iteration 2 RMS(Cart)= 0.00010579 RMS(Int)= 0.00002331 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63862 -0.00179 0.00000 -0.00564 -0.00564 2.63298 R2 2.64020 0.00011 0.00000 -0.00131 -0.00131 2.63889 R3 2.07748 -0.00003 0.00000 0.00043 0.00043 2.07791 R4 4.09472 0.00074 0.00000 -0.00412 -0.00411 4.09061 R5 2.08284 0.00010 0.00000 0.00050 0.00050 2.08333 R6 2.81376 0.00066 0.00000 0.00250 0.00250 2.81626 R7 2.63618 -0.00081 0.00000 -0.00156 -0.00156 2.63462 R8 4.10636 0.00020 0.00000 -0.01386 -0.01387 4.09249 R9 2.08307 -0.00004 0.00000 0.00002 0.00002 2.08308 R10 2.81551 -0.00005 0.00000 0.00048 0.00048 2.81599 R11 2.07759 0.00001 0.00000 0.00023 0.00023 2.07782 R12 2.06468 0.00002 0.00000 0.00058 0.00058 2.06526 R13 2.65737 0.00328 0.00000 0.00513 0.00515 2.66251 R14 2.81744 -0.00086 0.00000 -0.00876 -0.00876 2.80868 R15 2.06504 -0.00010 0.00000 -0.00077 -0.00077 2.06426 R16 2.81139 -0.00002 0.00000 0.00045 0.00045 2.81184 R17 2.12448 -0.00006 0.00000 -0.00020 -0.00020 2.12428 R18 2.12797 -0.00001 0.00000 -0.00030 -0.00030 2.12768 R19 2.87584 0.00016 0.00000 0.00033 0.00033 2.87618 R20 2.12482 -0.00011 0.00000 -0.00077 -0.00077 2.12404 R21 2.12767 0.00002 0.00000 0.00016 0.00016 2.12783 R22 2.66094 0.00119 0.00000 0.00475 0.00474 2.66568 R23 2.30650 0.00003 0.00000 0.00024 0.00024 2.30674 R24 2.66291 0.00122 0.00000 0.00000 -0.00002 2.66289 R25 2.30651 -0.00016 0.00000 0.00026 0.00026 2.30677 A1 2.06014 0.00056 0.00000 0.00185 0.00184 2.06199 A2 2.10737 -0.00029 0.00000 -0.00061 -0.00061 2.10676 A3 2.10171 -0.00023 0.00000 -0.00129 -0.00129 2.10042 A4 1.62092 -0.00008 0.00000 0.00195 0.00197 1.62289 A5 2.10107 0.00014 0.00000 -0.00028 -0.00029 2.10077 A6 2.09143 -0.00042 0.00000 -0.00258 -0.00260 2.08883 A7 1.70604 -0.00029 0.00000 0.00245 0.00245 1.70849 A8 1.73961 0.00050 0.00000 0.00225 0.00225 1.74186 A9 2.02005 0.00023 0.00000 0.00021 0.00021 2.02026 A10 1.61386 -0.00027 0.00000 -0.00074 -0.00074 1.61312 A11 2.10451 0.00023 0.00000 -0.00166 -0.00166 2.10285 A12 2.08785 -0.00030 0.00000 0.00177 0.00176 2.08960 A13 1.70278 -0.00024 0.00000 0.00534 0.00535 1.70813 A14 1.75095 0.00052 0.00000 -0.00242 -0.00244 1.74851 A15 2.01992 0.00007 0.00000 -0.00097 -0.00096 2.01896 A16 2.05985 0.00014 0.00000 -0.00037 -0.00038 2.05947 A17 2.10264 -0.00020 0.00000 -0.00193 -0.00192 2.10072 A18 2.10651 0.00012 0.00000 0.00233 0.00233 2.10884 A19 1.56557 0.00002 0.00000 -0.00399 -0.00399 1.56158 A20 1.87909 -0.00073 0.00000 -0.00493 -0.00497 1.87412 A21 1.73465 0.00084 0.00000 0.01387 0.01390 1.74855 A22 2.19991 0.00006 0.00000 -0.00195 -0.00196 2.19795 A23 2.10234 -0.00030 0.00000 -0.00461 -0.00459 2.09775 A24 1.86434 0.00018 0.00000 0.00451 0.00448 1.86882 A25 1.87211 -0.00004 0.00000 0.00458 0.00459 1.87670 A26 1.56986 -0.00031 0.00000 -0.00512 -0.00513 1.56473 A27 1.71884 0.00084 0.00000 0.01085 0.01087 1.72970 A28 2.19824 0.00027 0.00000 0.00047 0.00048 2.19873 A29 1.87221 -0.00059 0.00000 -0.00534 -0.00541 1.86680 A30 2.10450 0.00015 0.00000 0.00059 0.00060 2.10510 A31 1.92284 0.00013 0.00000 0.00010 0.00011 1.92295 A32 1.87300 -0.00017 0.00000 0.00107 0.00108 1.87408 A33 1.98148 0.00007 0.00000 -0.00064 -0.00069 1.98080 A34 1.85610 0.00000 0.00000 -0.00065 -0.00066 1.85543 A35 1.91965 0.00004 0.00000 -0.00137 -0.00136 1.91830 A36 1.90593 -0.00008 0.00000 0.00157 0.00159 1.90751 A37 1.97977 -0.00002 0.00000 -0.00033 -0.00037 1.97939 A38 1.92287 0.00016 0.00000 0.00146 0.00147 1.92435 A39 1.87627 -0.00003 0.00000 -0.00124 -0.00123 1.87504 A40 1.91857 0.00010 0.00000 0.00083 0.00084 1.91941 A41 1.90772 -0.00014 0.00000 -0.00060 -0.00059 1.90713 A42 1.85388 -0.00008 0.00000 -0.00019 -0.00019 1.85369 A43 1.90293 0.00016 0.00000 -0.00028 -0.00037 1.90255 A44 2.35168 0.00013 0.00000 0.00747 0.00749 2.35917 A45 2.02857 -0.00029 0.00000 -0.00716 -0.00713 2.02144 A46 1.90022 0.00026 0.00000 0.00300 0.00291 1.90313 A47 2.35693 -0.00035 0.00000 -0.00595 -0.00591 2.35102 A48 2.02603 0.00009 0.00000 0.00296 0.00300 2.02903 A49 1.88504 -0.00001 0.00000 -0.00215 -0.00229 1.88274 D1 -1.19452 -0.00049 0.00000 -0.00123 -0.00123 -1.19575 D2 -2.95231 -0.00012 0.00000 -0.00523 -0.00524 -2.95755 D3 0.60084 -0.00003 0.00000 0.00210 0.00209 0.60294 D4 1.76901 -0.00018 0.00000 -0.00170 -0.00170 1.76731 D5 0.01122 0.00019 0.00000 -0.00571 -0.00571 0.00550 D6 -2.71881 0.00028 0.00000 0.00162 0.00162 -2.71720 D7 -0.00110 -0.00004 0.00000 0.00322 0.00322 0.00211 D8 2.96154 0.00029 0.00000 0.00368 0.00368 2.96522 D9 -2.96523 -0.00034 0.00000 0.00362 0.00362 -2.96161 D10 -0.00259 -0.00001 0.00000 0.00409 0.00409 0.00149 D11 -1.21046 -0.00017 0.00000 -0.00245 -0.00246 -1.21292 D12 1.02385 -0.00027 0.00000 -0.00735 -0.00732 1.01653 D13 2.96338 0.00006 0.00000 0.00171 0.00169 2.96508 D14 0.90473 -0.00008 0.00000 -0.00203 -0.00204 0.90269 D15 3.13904 -0.00018 0.00000 -0.00693 -0.00689 3.13215 D16 -1.20462 0.00014 0.00000 0.00213 0.00212 -1.20250 D17 2.96233 0.00020 0.00000 -0.00061 -0.00061 2.96173 D18 -1.08654 0.00010 0.00000 -0.00551 -0.00547 -1.09201 D19 0.85299 0.00042 0.00000 0.00355 0.00355 0.85654 D20 -0.56782 0.00006 0.00000 -0.01240 -0.01240 -0.58022 D21 -2.72690 -0.00019 0.00000 -0.01437 -0.01437 -2.74127 D22 1.54336 -0.00015 0.00000 -0.01422 -0.01423 1.52913 D23 1.15994 0.00016 0.00000 -0.00941 -0.00940 1.15054 D24 -0.99914 -0.00008 0.00000 -0.01137 -0.01137 -1.01050 D25 -3.01207 -0.00005 0.00000 -0.01123 -0.01123 -3.02329 D26 2.96695 0.00015 0.00000 -0.00532 -0.00532 2.96163 D27 0.80787 -0.00009 0.00000 -0.00729 -0.00729 0.80058 D28 -1.20507 -0.00006 0.00000 -0.00714 -0.00714 -1.21221 D29 1.19925 0.00044 0.00000 -0.00208 -0.00209 1.19716 D30 -1.76297 0.00014 0.00000 -0.00209 -0.00210 -1.76508 D31 2.94947 0.00003 0.00000 0.00347 0.00347 2.95294 D32 -0.01275 -0.00027 0.00000 0.00346 0.00346 -0.00929 D33 -0.60446 0.00005 0.00000 0.00086 0.00087 -0.60359 D34 2.71650 -0.00025 0.00000 0.00085 0.00086 2.71736 D35 -1.05231 0.00016 0.00000 -0.00538 -0.00539 -1.05770 D36 1.18022 0.00032 0.00000 -0.00579 -0.00579 1.17443 D37 -2.99208 0.00049 0.00000 -0.00512 -0.00513 -2.99721 D38 3.11394 0.00001 0.00000 -0.00426 -0.00427 3.10967 D39 -0.93672 0.00016 0.00000 -0.00467 -0.00467 -0.94139 D40 1.17416 0.00033 0.00000 -0.00400 -0.00401 1.17016 D41 1.05456 -0.00013 0.00000 -0.00412 -0.00414 1.05042 D42 -2.99610 0.00003 0.00000 -0.00453 -0.00454 -3.00064 D43 -0.88521 0.00020 0.00000 -0.00386 -0.00387 -0.88909 D44 2.74797 -0.00005 0.00000 -0.01427 -0.01428 2.73369 D45 -1.52149 -0.00008 0.00000 -0.01440 -0.01440 -1.53589 D46 0.58623 -0.00026 0.00000 -0.01207 -0.01208 0.57415 D47 1.02266 0.00004 0.00000 -0.01241 -0.01241 1.01025 D48 3.03638 0.00001 0.00000 -0.01254 -0.01253 3.02385 D49 -1.13908 -0.00016 0.00000 -0.01022 -0.01021 -1.14929 D50 -0.78667 0.00002 0.00000 -0.01695 -0.01696 -0.80363 D51 1.22705 -0.00001 0.00000 -0.01708 -0.01708 1.20998 D52 -2.94841 -0.00019 0.00000 -0.01476 -0.01476 -2.96317 D53 0.01547 0.00012 0.00000 0.00769 0.00769 0.02316 D54 -1.78141 0.00044 0.00000 0.01053 0.01051 -1.77090 D55 1.84760 0.00081 0.00000 0.01957 0.01954 1.86714 D56 1.81318 -0.00042 0.00000 -0.00264 -0.00263 1.81055 D57 0.01630 -0.00010 0.00000 0.00019 0.00020 0.01650 D58 -2.63788 0.00027 0.00000 0.00924 0.00923 -2.62865 D59 -1.83402 -0.00061 0.00000 -0.00779 -0.00780 -1.84183 D60 2.65228 -0.00029 0.00000 -0.00496 -0.00498 2.64730 D61 -0.00190 0.00008 0.00000 0.00408 0.00405 0.00216 D62 -1.94426 0.00036 0.00000 0.01167 0.01163 -1.93264 D63 1.19332 0.00049 0.00000 0.02317 0.02315 1.21648 D64 2.67693 -0.00011 0.00000 0.00900 0.00899 2.68592 D65 -0.46867 0.00002 0.00000 0.02049 0.02052 -0.44815 D66 0.00692 -0.00005 0.00000 0.01309 0.01311 0.02002 D67 -3.13868 0.00008 0.00000 0.02458 0.02464 -3.11405 D68 1.93599 0.00004 0.00000 -0.01227 -0.01231 1.92368 D69 -1.20447 -0.00007 0.00000 -0.01668 -0.01669 -1.22117 D70 -0.00370 -0.00008 0.00000 -0.01998 -0.01999 -0.02370 D71 3.13902 -0.00019 0.00000 -0.02440 -0.02438 3.11464 D72 -2.68927 0.00021 0.00000 -0.01161 -0.01164 -2.70090 D73 0.45345 0.00010 0.00000 -0.01603 -0.01602 0.43743 D74 -0.01193 0.00011 0.00000 0.01654 0.01654 0.00461 D75 2.14950 0.00038 0.00000 0.01885 0.01885 2.16835 D76 -2.10531 0.00026 0.00000 0.01876 0.01876 -2.08655 D77 -2.17540 -0.00015 0.00000 0.01793 0.01794 -2.15747 D78 -0.01397 0.00012 0.00000 0.02024 0.02025 0.00627 D79 2.01440 0.00000 0.00000 0.02015 0.02015 2.03456 D80 2.07715 -0.00012 0.00000 0.01859 0.01859 2.09574 D81 -2.04461 0.00015 0.00000 0.02090 0.02090 -2.02371 D82 -0.01623 0.00003 0.00000 0.02080 0.02080 0.00458 D83 -0.00924 0.00000 0.00000 -0.02561 -0.02560 -0.03484 D84 3.13553 -0.00010 0.00000 -0.03475 -0.03466 3.10086 D85 0.00804 0.00004 0.00000 0.02813 0.02815 0.03619 D86 -3.13444 0.00013 0.00000 0.03160 0.03161 -3.10282 Item Value Threshold Converged? Maximum Force 0.003278 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.063399 0.001800 NO RMS Displacement 0.011212 0.001200 NO Predicted change in Energy=-8.016061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.200595 -0.690289 -0.765251 2 6 0 -1.303053 -1.354412 0.068219 3 6 0 -1.290005 1.353667 0.080211 4 6 0 -2.195693 0.706128 -0.758932 5 1 0 -2.772301 -1.240362 -1.526604 6 1 0 -2.764504 1.267330 -1.514234 7 6 0 0.415049 -0.710146 -1.080165 8 1 0 0.099266 -1.361438 -1.899013 9 6 0 0.407530 0.698704 -1.094290 10 1 0 0.071675 1.330407 -1.919763 11 1 0 -1.124292 2.439905 -0.007761 12 1 0 -1.151490 -2.441976 -0.029943 13 6 0 -0.945202 0.752640 1.399474 14 1 0 0.056283 1.127268 1.746358 15 1 0 -1.699170 1.127294 2.147042 16 6 0 -0.955824 -0.769320 1.394153 17 1 0 0.037608 -1.161441 1.744434 18 1 0 -1.718545 -1.138211 2.135806 19 6 0 1.512258 -1.131616 -0.170465 20 6 0 1.503958 1.147641 -0.194103 21 8 0 2.129332 0.016897 0.368031 22 8 0 1.976186 -2.202134 0.188430 23 8 0 1.951815 2.233487 0.138231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393311 0.000000 3 C 2.392015 2.708138 0.000000 4 C 1.396439 2.393075 1.394180 0.000000 5 H 1.099584 2.171441 3.392351 2.170396 0.000000 6 H 2.170538 3.393158 2.173443 1.099534 2.507735 7 C 2.634608 2.164657 2.917707 2.987473 3.261846 8 H 2.650513 2.415895 3.635822 3.292635 2.898145 9 C 2.973194 2.914242 2.165654 2.624745 3.749426 10 H 3.252587 3.612507 2.419630 2.622634 3.853781 11 H 3.395634 3.799285 1.102321 2.172128 4.308965 12 H 2.170187 1.102453 3.799767 3.395930 2.512150 13 C 2.888614 2.517929 1.490160 2.494916 3.984003 14 H 3.834735 3.289784 2.154018 3.394883 4.931413 15 H 3.469364 3.261484 2.119068 2.978019 4.500342 16 C 2.493738 1.490303 2.518968 2.889636 3.471641 17 H 3.395594 2.155065 3.295143 3.839569 4.312946 18 H 2.974751 2.119975 3.258616 3.465366 3.812359 19 C 3.786003 2.834181 3.753951 4.180011 4.495373 20 C 4.174675 3.769402 2.814947 3.768472 5.075875 21 O 4.531304 3.708321 3.682617 4.522270 5.403365 22 O 4.543202 3.389173 4.829435 5.173012 5.139501 23 O 5.158223 4.844800 3.359591 4.509939 6.095620 6 7 8 9 10 6 H 0.000000 7 C 3.769401 0.000000 8 H 3.906360 1.092891 0.000000 9 C 3.249844 1.408941 2.233112 0.000000 10 H 2.865718 2.233089 2.692066 1.092362 0.000000 11 H 2.516880 3.666394 4.418612 2.561017 2.513379 12 H 4.308582 2.560517 2.495071 3.664321 4.392998 13 C 3.473392 3.184123 4.054658 2.837543 3.519259 14 H 4.313689 3.390286 4.414095 2.894187 3.671777 15 H 3.815689 4.273286 5.079244 3.889486 4.440276 16 C 3.984718 2.829319 3.508385 3.194711 4.055447 17 H 4.936565 2.885219 3.649453 3.413991 4.431344 18 H 4.494824 3.883032 4.431031 4.281118 5.074111 19 C 5.084421 1.486290 2.244380 2.328936 3.346173 20 C 4.469545 2.328563 3.342956 1.487964 2.250053 21 O 5.390374 2.358947 3.340728 2.359628 3.345634 22 O 6.116402 2.504498 2.930361 3.538489 4.533264 23 O 5.089967 3.537106 4.528332 2.501896 2.930157 11 12 13 14 15 11 H 0.000000 12 H 4.882007 0.000000 13 C 2.204370 3.505904 0.000000 14 H 2.488716 4.165749 1.124120 0.000000 15 H 2.587780 4.216504 1.125918 1.800601 0.000000 16 C 3.506119 2.205473 1.522007 2.178406 2.171762 17 H 4.170119 2.490409 2.179133 2.288786 2.901172 18 H 4.213185 2.590719 2.171535 2.904149 2.265615 19 C 4.442255 2.971926 3.471921 3.301004 4.559252 20 C 2.934684 4.468076 2.948541 2.421067 3.967543 21 O 4.074096 4.119252 3.325350 2.725847 4.365237 22 O 5.585694 3.144451 4.328028 4.147057 5.331931 23 O 3.086480 5.614156 3.489463 2.720816 4.311459 16 17 18 19 20 16 C 0.000000 17 H 1.123994 0.000000 18 H 1.125999 1.799385 0.000000 19 C 2.944608 2.417089 3.969511 0.000000 20 C 3.499689 3.352606 4.586733 2.279395 0.000000 21 O 3.345034 2.767359 4.389244 1.410617 1.409138 22 O 3.478995 2.694861 4.309901 1.220674 3.404456 23 O 4.364466 4.215402 5.369376 3.407701 1.220690 21 22 23 21 O 0.000000 22 O 2.231548 0.000000 23 O 2.235530 4.435972 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309506 0.674387 -0.677301 2 6 0 1.382107 1.352841 0.110701 3 6 0 1.355247 -1.354793 0.155499 4 6 0 2.297474 -0.721805 -0.653991 5 1 0 2.914389 1.212366 -1.421466 6 1 0 2.893746 -1.294916 -1.378544 7 6 0 -0.291046 0.701865 -1.098649 8 1 0 0.060965 1.341465 -1.911921 9 6 0 -0.289897 -0.707071 -1.095106 10 1 0 0.076120 -1.350525 -1.898382 11 1 0 1.187900 -2.441302 0.074237 12 1 0 1.240017 2.439752 -0.006934 13 6 0 0.960066 -0.735798 1.452131 14 1 0 -0.056524 -1.101629 1.762547 15 1 0 1.681170 -1.104403 2.234328 16 6 0 0.978391 0.785915 1.428506 17 1 0 -0.026516 1.186772 1.733202 18 1 0 1.712142 1.160676 2.195994 19 6 0 -1.422237 1.139522 -0.239626 20 6 0 -1.424208 -1.139867 -0.234837 21 8 0 -2.066339 0.000571 0.287408 22 8 0 -1.895094 2.216483 0.086877 23 8 0 -1.890546 -2.219483 0.092336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204209 0.8813379 0.6760359 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 470.6710909392 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000486 -0.001531 -0.001007 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) = -0.503591088478E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 -0.001031490 0.000867178 -0.001714525 2 6 0.001005886 -0.001238996 0.001821357 3 6 0.000248197 0.000758816 0.000907825 4 6 -0.000301087 -0.000811692 -0.000885821 5 1 -0.000381902 -0.000027696 0.000235667 6 1 -0.000259844 0.000109512 0.000294865 7 6 -0.001535335 -0.002707202 -0.001156180 8 1 -0.000022921 0.000068258 -0.000210517 9 6 -0.000268319 0.002213331 0.000591058 10 1 0.000503443 0.000136926 -0.000367233 11 1 0.000164734 0.000053320 -0.000260637 12 1 0.000297464 0.000058771 -0.000129845 13 6 0.000335550 -0.000084363 -0.000181668 14 1 0.000000930 0.000111111 0.000017785 15 1 -0.000083777 -0.000109625 -0.000017117 16 6 0.000068814 0.000043286 -0.000106183 17 1 0.000057402 -0.000068871 -0.000068839 18 1 -0.000156512 0.000099150 -0.000111509 19 6 0.001625796 -0.000138226 0.001601929 20 6 -0.000020043 0.000686464 0.000305919 21 8 0.000484581 0.000374149 -0.000579865 22 8 -0.000729019 -0.000043453 -0.000236897 23 8 -0.000002546 -0.000350148 0.000250431 ------------------------------------------------------------------- Cartesian Forces: Max 0.002707202 RMS 0.000747287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002194089 RMS 0.000332729 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 8 9 10 11 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04756 0.00061 0.00425 0.00851 0.01140 Eigenvalues --- 0.01303 0.01476 0.01488 0.02001 0.02349 Eigenvalues --- 0.02623 0.02697 0.02734 0.03114 0.03352 Eigenvalues --- 0.03461 0.03558 0.03749 0.03856 0.03942 Eigenvalues --- 0.04043 0.04826 0.04975 0.05815 0.06304 Eigenvalues --- 0.06446 0.06549 0.06866 0.07058 0.08048 Eigenvalues --- 0.08791 0.08887 0.09781 0.10122 0.10249 Eigenvalues --- 0.10813 0.11842 0.12859 0.18293 0.24596 Eigenvalues --- 0.27827 0.28640 0.28784 0.30631 0.32126 Eigenvalues --- 0.32182 0.32249 0.32876 0.32974 0.33654 Eigenvalues --- 0.34534 0.34551 0.36362 0.36416 0.36798 Eigenvalues --- 0.38260 0.38623 0.43711 0.58198 0.67459 Eigenvalues --- 1.12780 1.12875 1.23356 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D65 D3 1 0.54933 0.53720 -0.15123 0.14729 -0.13344 D73 D20 D33 D60 D46 1 -0.13293 0.13215 0.12938 0.12889 -0.12010 RFO step: Lambda0=5.845217980D-06 Lambda=-8.81288672D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01175088 RMS(Int)= 0.00005697 Iteration 2 RMS(Cart)= 0.00007322 RMS(Int)= 0.00001813 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 0.00209 0.00000 0.00282 0.00282 2.63580 R2 2.63889 0.00015 0.00000 0.00019 0.00019 2.63908 R3 2.07791 0.00005 0.00000 -0.00013 -0.00013 2.07778 R4 4.09061 -0.00013 0.00000 0.00569 0.00569 4.09630 R5 2.08333 -0.00001 0.00000 -0.00024 -0.00024 2.08309 R6 2.81626 -0.00021 0.00000 -0.00069 -0.00069 2.81558 R7 2.63462 0.00129 0.00000 0.00116 0.00116 2.63577 R8 4.09249 -0.00002 0.00000 0.00099 0.00098 4.09347 R9 2.08308 0.00010 0.00000 -0.00007 -0.00007 2.08302 R10 2.81599 0.00000 0.00000 -0.00029 -0.00029 2.81571 R11 2.07782 -0.00001 0.00000 -0.00008 -0.00008 2.07774 R12 2.06526 0.00012 0.00000 -0.00024 -0.00024 2.06502 R13 2.66251 0.00219 0.00000 -0.00208 -0.00209 2.66043 R14 2.80868 0.00123 0.00000 0.00290 0.00290 2.81158 R15 2.06426 0.00020 0.00000 0.00052 0.00052 2.06479 R16 2.81184 0.00049 0.00000 0.00121 0.00121 2.81305 R17 2.12428 0.00004 0.00000 -0.00021 -0.00021 2.12407 R18 2.12768 0.00001 0.00000 0.00026 0.00026 2.12794 R19 2.87618 0.00012 0.00000 0.00023 0.00023 2.87641 R20 2.12404 0.00005 0.00000 0.00005 0.00005 2.12409 R21 2.12783 0.00000 0.00000 0.00014 0.00014 2.12797 R22 2.66568 0.00041 0.00000 -0.00175 -0.00175 2.66393 R23 2.30674 -0.00031 0.00000 -0.00021 -0.00021 2.30653 R24 2.66289 0.00027 0.00000 0.00032 0.00031 2.66320 R25 2.30677 -0.00024 0.00000 -0.00026 -0.00026 2.30651 A1 2.06199 -0.00030 0.00000 -0.00068 -0.00068 2.06131 A2 2.10676 0.00022 0.00000 0.00041 0.00041 2.10717 A3 2.10042 0.00011 0.00000 0.00046 0.00046 2.10088 A4 1.62289 0.00018 0.00000 -0.00266 -0.00267 1.62022 A5 2.10077 0.00008 0.00000 0.00160 0.00158 2.10235 A6 2.08883 -0.00013 0.00000 -0.00019 -0.00018 2.08865 A7 1.70849 -0.00005 0.00000 -0.00375 -0.00371 1.70477 A8 1.74186 -0.00022 0.00000 0.00071 0.00068 1.74254 A9 2.02026 0.00009 0.00000 0.00092 0.00091 2.02117 A10 1.61312 0.00033 0.00000 0.00643 0.00641 1.61953 A11 2.10285 0.00003 0.00000 -0.00021 -0.00021 2.10264 A12 2.08960 -0.00016 0.00000 -0.00115 -0.00114 2.08846 A13 1.70813 -0.00012 0.00000 -0.00378 -0.00375 1.70438 A14 1.74851 -0.00026 0.00000 -0.00383 -0.00385 1.74466 A15 2.01896 0.00014 0.00000 0.00173 0.00172 2.02068 A16 2.05947 0.00014 0.00000 0.00059 0.00058 2.06005 A17 2.10072 0.00004 0.00000 0.00031 0.00031 2.10103 A18 2.10884 -0.00014 0.00000 -0.00055 -0.00054 2.10830 A19 1.56158 0.00002 0.00000 0.00442 0.00445 1.56603 A20 1.87412 0.00006 0.00000 0.00095 0.00086 1.87498 A21 1.74855 0.00004 0.00000 -0.01015 -0.01011 1.73844 A22 2.19795 0.00016 0.00000 0.00029 0.00029 2.19825 A23 2.09775 0.00028 0.00000 0.00189 0.00190 2.09964 A24 1.86882 -0.00049 0.00000 -0.00024 -0.00025 1.86856 A25 1.87670 -0.00026 0.00000 -0.00009 -0.00017 1.87654 A26 1.56473 0.00020 0.00000 0.00115 0.00119 1.56592 A27 1.72970 0.00013 0.00000 0.00686 0.00689 1.73660 A28 2.19873 0.00003 0.00000 -0.00017 -0.00018 2.19855 A29 1.86680 -0.00002 0.00000 0.00062 0.00061 1.86741 A30 2.10510 -0.00005 0.00000 -0.00439 -0.00441 2.10069 A31 1.92295 -0.00012 0.00000 0.00105 0.00106 1.92401 A32 1.87408 -0.00005 0.00000 -0.00052 -0.00051 1.87357 A33 1.98080 0.00026 0.00000 -0.00020 -0.00021 1.98058 A34 1.85543 0.00006 0.00000 -0.00034 -0.00034 1.85509 A35 1.91830 0.00003 0.00000 0.00125 0.00125 1.91954 A36 1.90751 -0.00018 0.00000 -0.00134 -0.00133 1.90619 A37 1.97939 0.00026 0.00000 0.00100 0.00099 1.98038 A38 1.92435 -0.00013 0.00000 0.00003 0.00003 1.92438 A39 1.87504 -0.00012 0.00000 -0.00093 -0.00093 1.87411 A40 1.91941 -0.00002 0.00000 0.00025 0.00024 1.91965 A41 1.90713 -0.00011 0.00000 -0.00089 -0.00087 1.90625 A42 1.85369 0.00011 0.00000 0.00047 0.00047 1.85416 A43 1.90255 -0.00003 0.00000 -0.00018 -0.00020 1.90235 A44 2.35917 -0.00072 0.00000 -0.00367 -0.00366 2.35551 A45 2.02144 0.00076 0.00000 0.00387 0.00388 2.02532 A46 1.90313 0.00005 0.00000 -0.00050 -0.00052 1.90261 A47 2.35102 0.00033 0.00000 0.00272 0.00273 2.35375 A48 2.02903 -0.00037 0.00000 -0.00222 -0.00221 2.02682 A49 1.88274 0.00050 0.00000 0.00082 0.00079 1.88353 D1 -1.19575 0.00004 0.00000 0.00098 0.00102 -1.19472 D2 -2.95755 -0.00002 0.00000 0.00672 0.00674 -2.95081 D3 0.60294 -0.00014 0.00000 0.00018 0.00019 0.60312 D4 1.76731 0.00026 0.00000 0.00225 0.00227 1.76958 D5 0.00550 0.00020 0.00000 0.00798 0.00799 0.01349 D6 -2.71720 0.00008 0.00000 0.00145 0.00144 -2.71576 D7 0.00211 0.00001 0.00000 -0.00209 -0.00208 0.00003 D8 2.96522 0.00023 0.00000 0.00009 0.00008 2.96530 D9 -2.96161 -0.00022 0.00000 -0.00334 -0.00332 -2.96493 D10 0.00149 0.00000 0.00000 -0.00116 -0.00116 0.00034 D11 -1.21292 -0.00006 0.00000 0.01507 0.01506 -1.19786 D12 1.01653 0.00014 0.00000 0.01732 0.01732 1.03385 D13 2.96508 -0.00036 0.00000 0.01321 0.01321 2.97828 D14 0.90269 0.00005 0.00000 0.01564 0.01563 0.91832 D15 3.13215 0.00025 0.00000 0.01789 0.01789 -3.13315 D16 -1.20250 -0.00025 0.00000 0.01378 0.01378 -1.18871 D17 2.96173 0.00007 0.00000 0.01576 0.01576 2.97748 D18 -1.09201 0.00027 0.00000 0.01801 0.01801 -1.07399 D19 0.85654 -0.00022 0.00000 0.01390 0.01390 0.87044 D20 -0.58022 0.00004 0.00000 0.00431 0.00431 -0.57591 D21 -2.74127 -0.00002 0.00000 0.00323 0.00324 -2.73803 D22 1.52913 -0.00002 0.00000 0.00317 0.00318 1.53231 D23 1.15054 0.00008 0.00000 0.00154 0.00151 1.15205 D24 -1.01050 0.00002 0.00000 0.00046 0.00045 -1.01006 D25 -3.02329 0.00002 0.00000 0.00040 0.00038 -3.02291 D26 2.96163 -0.00007 0.00000 -0.00211 -0.00212 2.95951 D27 0.80058 -0.00014 0.00000 -0.00319 -0.00319 0.79739 D28 -1.21221 -0.00014 0.00000 -0.00325 -0.00325 -1.21546 D29 1.19716 0.00002 0.00000 -0.00156 -0.00160 1.19556 D30 -1.76508 -0.00023 0.00000 -0.00384 -0.00387 -1.76894 D31 2.95294 0.00008 0.00000 -0.00212 -0.00213 2.95082 D32 -0.00929 -0.00016 0.00000 -0.00440 -0.00440 -0.01369 D33 -0.60359 0.00015 0.00000 -0.00072 -0.00073 -0.60432 D34 2.71736 -0.00009 0.00000 -0.00301 -0.00299 2.71436 D35 -1.05770 0.00012 0.00000 0.01878 0.01879 -1.03891 D36 1.17443 0.00017 0.00000 0.01903 0.01903 1.19346 D37 -2.99721 0.00017 0.00000 0.01539 0.01540 -2.98181 D38 3.10967 0.00004 0.00000 0.01830 0.01831 3.12798 D39 -0.94139 0.00009 0.00000 0.01855 0.01855 -0.92284 D40 1.17016 0.00009 0.00000 0.01490 0.01492 1.18508 D41 1.05042 0.00000 0.00000 0.01851 0.01850 1.06892 D42 -3.00064 0.00005 0.00000 0.01875 0.01874 -2.98189 D43 -0.88909 0.00005 0.00000 0.01511 0.01511 -0.87398 D44 2.73369 0.00010 0.00000 0.00773 0.00772 2.74141 D45 -1.53589 0.00008 0.00000 0.00759 0.00758 -1.52831 D46 0.57415 -0.00003 0.00000 0.00542 0.00542 0.57957 D47 1.01025 -0.00009 0.00000 0.00276 0.00278 1.01303 D48 3.02385 -0.00011 0.00000 0.00262 0.00264 3.02649 D49 -1.14929 -0.00022 0.00000 0.00045 0.00048 -1.14881 D50 -0.80363 0.00015 0.00000 0.00865 0.00865 -0.79497 D51 1.20998 0.00012 0.00000 0.00851 0.00851 1.21849 D52 -2.96317 0.00002 0.00000 0.00634 0.00636 -2.95681 D53 0.02316 -0.00017 0.00000 -0.02065 -0.02064 0.00251 D54 -1.77090 -0.00024 0.00000 -0.02202 -0.02200 -1.79290 D55 1.86714 -0.00015 0.00000 -0.01271 -0.01270 1.85444 D56 1.81055 -0.00001 0.00000 -0.01388 -0.01390 1.79665 D57 0.01650 -0.00008 0.00000 -0.01526 -0.01526 0.00124 D58 -2.62865 0.00002 0.00000 -0.00595 -0.00596 -2.63461 D59 -1.84183 -0.00004 0.00000 -0.00949 -0.00950 -1.85133 D60 2.64730 -0.00011 0.00000 -0.01086 -0.01086 2.63644 D61 0.00216 -0.00001 0.00000 -0.00156 -0.00156 0.00060 D62 -1.93264 -0.00008 0.00000 -0.00329 -0.00325 -1.93589 D63 1.21648 -0.00004 0.00000 -0.00845 -0.00841 1.20807 D64 2.68592 -0.00020 0.00000 -0.00285 -0.00285 2.68307 D65 -0.44815 -0.00016 0.00000 -0.00801 -0.00801 -0.45616 D66 0.02002 -0.00015 0.00000 -0.00643 -0.00644 0.01359 D67 -3.11405 -0.00011 0.00000 -0.01159 -0.01160 -3.12564 D68 1.92368 -0.00007 0.00000 0.01186 0.01181 1.93549 D69 -1.22117 -0.00013 0.00000 0.01287 0.01284 -1.20833 D70 -0.02370 0.00017 0.00000 0.00909 0.00910 -0.01460 D71 3.11464 0.00011 0.00000 0.01010 0.01013 3.12477 D72 -2.70090 0.00023 0.00000 0.01645 0.01643 -2.68447 D73 0.43743 0.00017 0.00000 0.01747 0.01746 0.45490 D74 0.00461 0.00000 0.00000 -0.00669 -0.00669 -0.00208 D75 2.16835 0.00001 0.00000 -0.00574 -0.00574 2.16261 D76 -2.08655 0.00006 0.00000 -0.00554 -0.00554 -2.09209 D77 -2.15747 -0.00005 0.00000 -0.00889 -0.00888 -2.16635 D78 0.00627 -0.00004 0.00000 -0.00793 -0.00793 -0.00166 D79 2.03456 0.00002 0.00000 -0.00773 -0.00773 2.02683 D80 2.09574 -0.00003 0.00000 -0.00842 -0.00841 2.08732 D81 -2.02371 -0.00002 0.00000 -0.00746 -0.00747 -2.03118 D82 0.00458 0.00004 0.00000 -0.00726 -0.00726 -0.00269 D83 -0.03484 0.00024 0.00000 0.01210 0.01212 -0.02272 D84 3.10086 0.00020 0.00000 0.01611 0.01615 3.11701 D85 0.03619 -0.00025 0.00000 -0.01308 -0.01310 0.02309 D86 -3.10282 -0.00020 0.00000 -0.01389 -0.01392 -3.11674 Item Value Threshold Converged? Maximum Force 0.002194 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.060041 0.001800 NO RMS Displacement 0.011749 0.001200 NO Predicted change in Energy=-4.158213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201542 -0.696842 -0.761319 2 6 0 -1.298002 -1.354593 0.073221 3 6 0 -1.295715 1.354511 0.074195 4 6 0 -2.200684 0.699698 -0.761087 5 1 0 -2.774925 -1.252281 -1.517396 6 1 0 -2.773574 1.256231 -1.516700 7 6 0 0.413083 -0.704504 -1.087971 8 1 0 0.091729 -1.346953 -1.911453 9 6 0 0.411704 0.703331 -1.088984 10 1 0 0.088183 1.344159 -1.912713 11 1 0 -1.132406 2.440498 -0.020648 12 1 0 -1.137231 -2.440866 -0.023149 13 6 0 -0.949062 0.760133 1.395812 14 1 0 0.047764 1.144194 1.745428 15 1 0 -1.708795 1.130175 2.140041 16 6 0 -0.948792 -0.761998 1.394888 17 1 0 0.048719 -1.146246 1.742371 18 1 0 -1.706383 -1.133290 2.140699 19 6 0 1.508797 -1.139289 -0.180226 20 6 0 1.508066 1.140149 -0.181724 21 8 0 2.135047 0.001228 0.362238 22 8 0 1.958472 -2.217178 0.174339 23 8 0 1.955834 2.219753 0.170003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394804 0.000000 3 C 2.393042 2.709105 0.000000 4 C 1.396540 2.393955 1.394792 0.000000 5 H 1.099516 2.172978 3.393610 2.170710 0.000000 6 H 2.170787 3.394343 2.173631 1.099492 2.508513 7 C 2.634962 2.167670 2.917219 2.985032 3.263106 8 H 2.646610 2.422879 3.628458 3.281354 2.895160 9 C 2.982768 2.916996 2.166172 2.632889 3.763319 10 H 3.276314 3.626115 2.421381 2.642061 3.885250 11 H 3.396255 3.799862 1.102286 2.172522 4.309843 12 H 2.172389 1.102326 3.799931 3.396856 2.515462 13 C 2.888718 2.518545 1.490008 2.494479 3.983763 14 H 3.838303 3.294131 2.154574 3.396427 4.935250 15 H 3.463911 3.258000 2.118651 2.973854 4.493281 16 C 2.494565 1.489939 2.518769 2.889986 3.472252 17 H 3.396189 2.154792 3.293038 3.838571 4.313965 18 H 2.976135 2.119013 3.260098 3.467642 3.812821 19 C 3.781540 2.826431 3.761523 4.180852 4.488995 20 C 4.179911 3.763344 2.823586 3.779483 5.084463 21 O 4.533838 3.702378 3.699253 4.533021 5.404826 22 O 4.526875 3.370297 4.832880 5.165440 5.118403 23 O 5.163106 4.834539 3.366065 4.522625 6.105933 6 7 8 9 10 6 H 0.000000 7 C 3.766042 0.000000 8 H 3.891318 1.092763 0.000000 9 C 3.261079 1.407836 2.232153 0.000000 10 H 2.890365 2.232214 2.691115 1.092637 0.000000 11 H 2.516762 3.663162 4.406636 2.558001 2.504338 12 H 4.310086 2.559740 2.504532 3.663493 4.404373 13 C 3.472417 3.189009 4.057223 2.833570 3.516149 14 H 4.314392 3.402836 4.424989 2.891488 3.663825 15 H 3.810696 4.276503 5.078647 3.886556 4.438439 16 C 3.985025 2.832419 3.515217 3.188692 4.056037 17 H 4.935461 2.887686 3.659586 3.401362 4.423044 18 H 4.497252 3.885911 4.438333 4.276719 5.078225 19 C 5.085605 1.487827 2.246854 2.329099 3.344723 20 C 4.486432 2.328738 3.344197 1.488604 2.248113 21 O 5.403702 2.359306 3.341020 2.359852 3.341933 22 O 6.108719 2.503964 2.931305 3.538057 4.531764 23 O 5.112792 3.537493 4.530865 2.503781 2.931295 11 12 13 14 15 11 H 0.000000 12 H 4.881367 0.000000 13 C 2.205358 3.506458 0.000000 14 H 2.488420 4.169500 1.124009 0.000000 15 H 2.591862 4.214072 1.126056 1.800393 0.000000 16 C 3.506200 2.205659 1.522131 2.179351 2.170985 17 H 4.167497 2.489895 2.179438 2.290443 2.903289 18 H 4.215784 2.591511 2.171046 2.901759 2.263465 19 C 4.451550 2.953006 3.483213 3.325216 4.570231 20 C 2.947702 4.454931 2.944573 2.417936 3.967227 21 O 4.095472 4.101238 3.340050 2.752514 4.382947 22 O 5.593344 3.110051 4.337065 4.173482 5.340188 23 O 3.101984 5.596939 3.474409 2.698059 4.300900 16 17 18 19 20 16 C 0.000000 17 H 1.124019 0.000000 18 H 1.126071 1.799782 0.000000 19 C 2.943311 2.414179 3.965365 0.000000 20 C 3.484254 3.325574 4.571089 2.279439 0.000000 21 O 3.340500 2.752132 4.382538 1.409694 1.409305 22 O 3.472676 2.693098 4.297971 1.220561 3.406067 23 O 4.339128 4.176048 5.342132 3.406709 1.220554 21 22 23 21 O 0.000000 22 O 2.233341 0.000000 23 O 2.234037 4.436933 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307177 0.696527 -0.663428 2 6 0 1.369347 1.355124 0.131684 3 6 0 1.367154 -1.353978 0.135597 4 6 0 2.306379 -0.700013 -0.661667 5 1 0 2.911787 1.251176 -1.395375 6 1 0 2.910530 -1.257335 -1.391924 7 6 0 -0.291419 0.703573 -1.099629 8 1 0 0.064211 1.345132 -1.909606 9 6 0 -0.289930 -0.704262 -1.099005 10 1 0 0.067938 -1.345980 -1.907699 11 1 0 1.208027 -2.440086 0.035196 12 1 0 1.212713 2.441272 0.027428 13 6 0 0.965262 -0.758156 1.440819 14 1 0 -0.045351 -1.141922 1.748685 15 1 0 1.693081 -1.127292 2.216719 16 6 0 0.964957 0.763973 1.438179 17 1 0 -0.046288 1.148514 1.743023 18 1 0 1.690533 1.136171 2.214738 19 6 0 -1.424318 1.139267 -0.239200 20 6 0 -1.423413 -1.140172 -0.238110 21 8 0 -2.072745 -0.000703 0.277758 22 8 0 -1.888543 2.217508 0.094955 23 8 0 -1.885507 -2.219424 0.095708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204938 0.8815895 0.6760196 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 470.6613278253 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004093 0.000453 -0.001321 Ang= -0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504057981595E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-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 0.000230753 0.000281085 -0.000539298 2 6 0.000103111 -0.000140907 0.000254512 3 6 0.000085049 0.000310180 0.000317145 4 6 0.000272823 -0.000558836 -0.000421113 5 1 -0.000258014 -0.000043367 0.000219683 6 1 -0.000210258 0.000067918 0.000236825 7 6 -0.000695267 -0.003433132 -0.000227400 8 1 -0.000042563 -0.000030790 -0.000047521 9 6 -0.000123684 0.003321616 0.000260995 10 1 0.000071306 0.000072138 -0.000126520 11 1 0.000049701 0.000021091 -0.000114313 12 1 0.000072776 0.000039794 -0.000096820 13 6 0.000062208 -0.000097376 -0.000082249 14 1 0.000014667 0.000050553 -0.000010529 15 1 -0.000041129 -0.000052102 -0.000011435 16 6 0.000016460 0.000069466 0.000001812 17 1 0.000022198 -0.000054160 -0.000024410 18 1 -0.000091597 0.000068575 -0.000052120 19 6 0.000324761 -0.000117855 0.000471868 20 6 -0.000132355 0.000231991 0.000114023 21 8 0.000500904 0.000063416 0.000007575 22 8 -0.000172455 -0.000004281 -0.000117383 23 8 -0.000059394 -0.000065016 -0.000013327 ------------------------------------------------------------------- Cartesian Forces: Max 0.003433132 RMS 0.000611424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002682618 RMS 0.000255556 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 8 9 10 11 12 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04667 0.00036 0.00412 0.01015 0.01140 Eigenvalues --- 0.01299 0.01443 0.01482 0.01987 0.02304 Eigenvalues --- 0.02570 0.02701 0.02739 0.03064 0.03350 Eigenvalues --- 0.03481 0.03595 0.03761 0.03863 0.03947 Eigenvalues --- 0.04041 0.04847 0.04977 0.05854 0.06300 Eigenvalues --- 0.06448 0.06617 0.06909 0.07058 0.08062 Eigenvalues --- 0.08791 0.08947 0.09781 0.10127 0.10246 Eigenvalues --- 0.10888 0.11858 0.12911 0.18307 0.24677 Eigenvalues --- 0.27835 0.28648 0.28872 0.30669 0.32126 Eigenvalues --- 0.32183 0.32249 0.32887 0.33001 0.33655 Eigenvalues --- 0.34546 0.34558 0.36363 0.36450 0.36799 Eigenvalues --- 0.38261 0.38682 0.43751 0.58271 0.67382 Eigenvalues --- 1.12782 1.12792 1.22702 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D73 1 0.56211 0.53217 -0.14732 0.14698 -0.14496 D65 D3 D20 D33 D46 1 0.13743 -0.13412 0.13008 0.12957 -0.12181 RFO step: Lambda0=5.672413424D-06 Lambda=-1.93057834D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00542816 RMS(Int)= 0.00001141 Iteration 2 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63580 0.00030 0.00000 -0.00208 -0.00207 2.63372 R2 2.63908 0.00009 0.00000 0.00080 0.00080 2.63988 R3 2.07778 0.00001 0.00000 -0.00003 -0.00003 2.07776 R4 4.09630 -0.00036 0.00000 0.00577 0.00577 4.10207 R5 2.08309 -0.00002 0.00000 -0.00010 -0.00010 2.08299 R6 2.81558 -0.00002 0.00000 -0.00011 -0.00011 2.81547 R7 2.63577 0.00040 0.00000 -0.00061 -0.00061 2.63516 R8 4.09347 -0.00030 0.00000 0.00344 0.00344 4.09691 R9 2.08302 0.00004 0.00000 -0.00005 -0.00005 2.08297 R10 2.81571 -0.00004 0.00000 -0.00041 -0.00041 2.81530 R11 2.07774 -0.00002 0.00000 -0.00003 -0.00003 2.07771 R12 2.06502 0.00007 0.00000 -0.00039 -0.00039 2.06463 R13 2.66043 0.00268 0.00000 0.00167 0.00167 2.66210 R14 2.81158 0.00036 0.00000 0.00069 0.00069 2.81228 R15 2.06479 0.00012 0.00000 0.00019 0.00019 2.06498 R16 2.81305 0.00004 0.00000 -0.00052 -0.00052 2.81253 R17 2.12407 0.00003 0.00000 -0.00002 -0.00002 2.12405 R18 2.12794 0.00000 0.00000 0.00015 0.00015 2.12809 R19 2.87641 0.00004 0.00000 -0.00022 -0.00022 2.87619 R20 2.12409 0.00003 0.00000 0.00008 0.00008 2.12417 R21 2.12797 0.00000 0.00000 0.00008 0.00008 2.12804 R22 2.66393 0.00054 0.00000 0.00013 0.00013 2.66406 R23 2.30653 -0.00009 0.00000 -0.00009 -0.00009 2.30644 R24 2.66320 0.00053 0.00000 0.00056 0.00056 2.66376 R25 2.30651 -0.00008 0.00000 -0.00010 -0.00010 2.30641 A1 2.06131 0.00000 0.00000 -0.00049 -0.00049 2.06081 A2 2.10717 0.00001 0.00000 0.00140 0.00139 2.10857 A3 2.10088 0.00003 0.00000 0.00004 0.00004 2.10091 A4 1.62022 0.00003 0.00000 -0.00356 -0.00357 1.61666 A5 2.10235 0.00009 0.00000 0.00090 0.00089 2.10324 A6 2.08865 -0.00015 0.00000 0.00129 0.00128 2.08993 A7 1.70477 -0.00012 0.00000 -0.00288 -0.00287 1.70190 A8 1.74254 0.00009 0.00000 0.00091 0.00091 1.74344 A9 2.02117 0.00006 0.00000 0.00006 0.00005 2.02123 A10 1.61953 0.00002 0.00000 0.00062 0.00062 1.62014 A11 2.10264 0.00013 0.00000 -0.00020 -0.00020 2.10244 A12 2.08846 -0.00022 0.00000 -0.00046 -0.00045 2.08801 A13 1.70438 -0.00013 0.00000 -0.00213 -0.00213 1.70225 A14 1.74466 0.00011 0.00000 -0.00115 -0.00115 1.74351 A15 2.02068 0.00009 0.00000 0.00168 0.00167 2.02235 A16 2.06005 0.00015 0.00000 0.00128 0.00128 2.06133 A17 2.10103 0.00000 0.00000 0.00001 0.00001 2.10104 A18 2.10830 -0.00012 0.00000 -0.00053 -0.00053 2.10776 A19 1.56603 -0.00001 0.00000 0.00013 0.00014 1.56617 A20 1.87498 -0.00017 0.00000 -0.00055 -0.00057 1.87441 A21 1.73844 0.00028 0.00000 -0.00537 -0.00536 1.73308 A22 2.19825 0.00015 0.00000 0.00115 0.00115 2.19939 A23 2.09964 0.00017 0.00000 0.00242 0.00241 2.10205 A24 1.86856 -0.00034 0.00000 -0.00073 -0.00073 1.86783 A25 1.87654 -0.00027 0.00000 -0.00022 -0.00024 1.87630 A26 1.56592 0.00007 0.00000 -0.00227 -0.00227 1.56366 A27 1.73660 0.00024 0.00000 0.00224 0.00224 1.73884 A28 2.19855 0.00008 0.00000 0.00034 0.00033 2.19888 A29 1.86741 -0.00016 0.00000 0.00017 0.00017 1.86758 A30 2.10069 0.00007 0.00000 -0.00020 -0.00020 2.10049 A31 1.92401 -0.00007 0.00000 0.00041 0.00041 1.92443 A32 1.87357 -0.00002 0.00000 -0.00059 -0.00059 1.87298 A33 1.98058 0.00012 0.00000 -0.00009 -0.00009 1.98049 A34 1.85509 0.00003 0.00000 0.00020 0.00020 1.85529 A35 1.91954 0.00007 0.00000 0.00080 0.00080 1.92034 A36 1.90619 -0.00014 0.00000 -0.00076 -0.00076 1.90543 A37 1.98038 0.00017 0.00000 0.00078 0.00078 1.98116 A38 1.92438 -0.00008 0.00000 -0.00072 -0.00072 1.92367 A39 1.87411 -0.00006 0.00000 -0.00061 -0.00061 1.87351 A40 1.91965 0.00003 0.00000 0.00057 0.00057 1.92022 A41 1.90625 -0.00013 0.00000 -0.00085 -0.00084 1.90541 A42 1.85416 0.00006 0.00000 0.00078 0.00078 1.85494 A43 1.90235 0.00005 0.00000 0.00046 0.00047 1.90282 A44 2.35551 -0.00024 0.00000 -0.00119 -0.00119 2.35432 A45 2.02532 0.00019 0.00000 0.00073 0.00073 2.02604 A46 1.90261 0.00008 0.00000 0.00034 0.00034 1.90295 A47 2.35375 -0.00006 0.00000 -0.00049 -0.00049 2.35326 A48 2.02682 -0.00002 0.00000 0.00015 0.00015 2.02697 A49 1.88353 0.00038 0.00000 -0.00022 -0.00022 1.88332 D1 -1.19472 -0.00022 0.00000 -0.00241 -0.00240 -1.19712 D2 -2.95081 -0.00011 0.00000 0.00298 0.00299 -2.94782 D3 0.60312 -0.00012 0.00000 -0.00324 -0.00324 0.59989 D4 1.76958 0.00005 0.00000 0.00364 0.00365 1.77323 D5 0.01349 0.00016 0.00000 0.00903 0.00904 0.02253 D6 -2.71576 0.00014 0.00000 0.00281 0.00281 -2.71295 D7 0.00003 0.00001 0.00000 0.00031 0.00031 0.00034 D8 2.96530 0.00026 0.00000 0.00508 0.00508 2.97038 D9 -2.96493 -0.00025 0.00000 -0.00586 -0.00586 -2.97079 D10 0.00034 -0.00001 0.00000 -0.00109 -0.00109 -0.00075 D11 -1.19786 -0.00009 0.00000 0.00851 0.00851 -1.18935 D12 1.03385 0.00003 0.00000 0.00966 0.00966 1.04351 D13 2.97828 -0.00028 0.00000 0.00653 0.00653 2.98482 D14 0.91832 -0.00001 0.00000 0.00835 0.00836 0.92668 D15 -3.13315 0.00010 0.00000 0.00951 0.00951 -3.12364 D16 -1.18871 -0.00021 0.00000 0.00638 0.00638 -1.18233 D17 2.97748 0.00004 0.00000 0.00786 0.00787 2.98535 D18 -1.07399 0.00015 0.00000 0.00902 0.00902 -1.06497 D19 0.87044 -0.00016 0.00000 0.00589 0.00589 0.87633 D20 -0.57591 0.00008 0.00000 0.00457 0.00457 -0.57134 D21 -2.73803 -0.00003 0.00000 0.00379 0.00379 -2.73423 D22 1.53231 -0.00002 0.00000 0.00357 0.00357 1.53588 D23 1.15205 0.00013 0.00000 0.00125 0.00125 1.15330 D24 -1.01006 0.00002 0.00000 0.00048 0.00047 -1.00959 D25 -3.02291 0.00003 0.00000 0.00026 0.00025 -3.02266 D26 2.95951 0.00005 0.00000 -0.00155 -0.00155 2.95796 D27 0.79739 -0.00005 0.00000 -0.00232 -0.00232 0.79507 D28 -1.21546 -0.00005 0.00000 -0.00254 -0.00254 -1.21800 D29 1.19556 0.00022 0.00000 0.00005 0.00004 1.19560 D30 -1.76894 -0.00004 0.00000 -0.00480 -0.00481 -1.77375 D31 2.95082 0.00010 0.00000 -0.00210 -0.00211 2.94871 D32 -0.01369 -0.00016 0.00000 -0.00696 -0.00695 -0.02064 D33 -0.60432 0.00012 0.00000 0.00110 0.00110 -0.60322 D34 2.71436 -0.00014 0.00000 -0.00375 -0.00375 2.71061 D35 -1.03891 0.00010 0.00000 0.00916 0.00916 -1.02975 D36 1.19346 0.00015 0.00000 0.00857 0.00857 1.20203 D37 -2.98181 0.00026 0.00000 0.00814 0.00814 -2.97367 D38 3.12798 -0.00001 0.00000 0.00955 0.00955 3.13752 D39 -0.92284 0.00004 0.00000 0.00895 0.00896 -0.91388 D40 1.18508 0.00014 0.00000 0.00852 0.00852 1.19360 D41 1.06892 -0.00010 0.00000 0.00865 0.00865 1.07757 D42 -2.98189 -0.00005 0.00000 0.00806 0.00806 -2.97383 D43 -0.87398 0.00006 0.00000 0.00763 0.00763 -0.86635 D44 2.74141 0.00000 0.00000 0.00169 0.00169 2.74310 D45 -1.52831 -0.00001 0.00000 0.00181 0.00181 -1.52650 D46 0.57957 -0.00013 0.00000 0.00039 0.00039 0.57996 D47 1.01303 -0.00003 0.00000 0.00178 0.00178 1.01481 D48 3.02649 -0.00004 0.00000 0.00190 0.00190 3.02839 D49 -1.14881 -0.00016 0.00000 0.00047 0.00048 -1.14833 D50 -0.79497 0.00003 0.00000 0.00435 0.00435 -0.79062 D51 1.21849 0.00002 0.00000 0.00447 0.00447 1.22296 D52 -2.95681 -0.00009 0.00000 0.00304 0.00305 -2.95376 D53 0.00251 -0.00001 0.00000 -0.00989 -0.00988 -0.00737 D54 -1.79290 0.00007 0.00000 -0.00685 -0.00684 -1.79975 D55 1.85444 0.00009 0.00000 -0.00738 -0.00738 1.84706 D56 1.79665 -0.00009 0.00000 -0.00960 -0.00960 1.78705 D57 0.00124 -0.00001 0.00000 -0.00657 -0.00656 -0.00533 D58 -2.63461 0.00001 0.00000 -0.00710 -0.00710 -2.64171 D59 -1.85133 -0.00012 0.00000 -0.00331 -0.00331 -1.85464 D60 2.63644 -0.00004 0.00000 -0.00028 -0.00027 2.63617 D61 0.00060 -0.00002 0.00000 -0.00081 -0.00081 -0.00021 D62 -1.93589 0.00010 0.00000 0.00301 0.00302 -1.93287 D63 1.20807 0.00014 0.00000 0.00299 0.00300 1.21106 D64 2.68307 -0.00010 0.00000 0.00555 0.00556 2.68863 D65 -0.45616 -0.00006 0.00000 0.00553 0.00554 -0.45062 D66 0.01359 -0.00007 0.00000 0.00006 0.00006 0.01365 D67 -3.12564 -0.00003 0.00000 0.00004 0.00004 -3.12561 D68 1.93549 -0.00013 0.00000 0.00201 0.00200 1.93749 D69 -1.20833 -0.00018 0.00000 0.00135 0.00134 -1.20699 D70 -0.01460 0.00011 0.00000 0.00131 0.00131 -0.01329 D71 3.12477 0.00006 0.00000 0.00065 0.00066 3.12543 D72 -2.68447 0.00012 0.00000 0.00064 0.00064 -2.68384 D73 0.45490 0.00007 0.00000 -0.00002 -0.00002 0.45487 D74 -0.00208 0.00000 0.00000 -0.00355 -0.00355 -0.00563 D75 2.16261 0.00004 0.00000 -0.00347 -0.00347 2.15913 D76 -2.09209 0.00006 0.00000 -0.00269 -0.00269 -2.09478 D77 -2.16635 -0.00005 0.00000 -0.00464 -0.00464 -2.17099 D78 -0.00166 -0.00001 0.00000 -0.00457 -0.00456 -0.00623 D79 2.02683 0.00001 0.00000 -0.00378 -0.00378 2.02305 D80 2.08732 -0.00005 0.00000 -0.00489 -0.00489 2.08243 D81 -2.03118 -0.00001 0.00000 -0.00482 -0.00482 -2.03599 D82 -0.00269 0.00001 0.00000 -0.00403 -0.00403 -0.00672 D83 -0.02272 0.00014 0.00000 0.00077 0.00077 -0.02195 D84 3.11701 0.00010 0.00000 0.00078 0.00078 3.11780 D85 0.02309 -0.00015 0.00000 -0.00127 -0.00128 0.02182 D86 -3.11674 -0.00011 0.00000 -0.00075 -0.00076 -3.11750 Item Value Threshold Converged? Maximum Force 0.002683 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.022442 0.001800 NO RMS Displacement 0.005428 0.001200 NO Predicted change in Energy=-6.836348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199015 -0.700475 -0.760574 2 6 0 -1.296318 -1.354411 0.076041 3 6 0 -1.298328 1.355412 0.072226 4 6 0 -2.200323 0.696489 -0.762499 5 1 0 -2.774915 -1.257996 -1.513176 6 1 0 -2.776644 1.250965 -1.516991 7 6 0 0.412757 -0.702842 -1.092956 8 1 0 0.086176 -1.341541 -1.917025 9 6 0 0.414525 0.705866 -1.087264 10 1 0 0.093764 1.351684 -1.908307 11 1 0 -1.136278 2.441216 -0.026498 12 1 0 -1.130591 -2.439986 -0.019156 13 6 0 -0.951377 0.763937 1.394824 14 1 0 0.043071 1.152512 1.746180 15 1 0 -1.714477 1.131574 2.136922 16 6 0 -0.946118 -0.758070 1.395694 17 1 0 0.053260 -1.139256 1.741317 18 1 0 -1.701642 -1.130076 2.143305 19 6 0 1.506852 -1.143459 -0.185468 20 6 0 1.509699 1.136070 -0.175874 21 8 0 2.134702 -0.006666 0.363104 22 8 0 1.953295 -2.224246 0.164163 23 8 0 1.958212 2.213321 0.181879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393706 0.000000 3 C 2.394047 2.709826 0.000000 4 C 1.396965 2.393024 1.394468 0.000000 5 H 1.099501 2.172822 3.394659 2.171102 0.000000 6 H 2.171160 3.393684 2.173001 1.099475 2.508965 7 C 2.632838 2.170722 2.919225 2.982536 3.262827 8 H 2.640159 2.425648 3.625952 3.273312 2.890661 9 C 2.985818 2.919761 2.167993 2.634956 3.769707 10 H 3.284126 3.632205 2.420836 2.646695 3.898190 11 H 3.396836 3.800383 1.102260 2.172087 4.310396 12 H 2.171895 1.102270 3.800201 3.396227 2.516545 13 C 2.889091 2.519042 1.489793 2.493684 3.983714 14 H 3.839834 3.296664 2.154679 3.396211 4.937104 15 H 3.462175 3.256103 2.118077 2.971866 4.489742 16 C 2.494505 1.489881 2.518416 2.889043 3.472168 17 H 3.394809 2.154252 3.291812 3.836365 4.313282 18 H 2.977322 2.118536 3.260318 3.468244 3.812890 19 C 3.776299 2.823234 3.765608 4.178699 4.484357 20 C 4.179633 3.760279 2.827487 3.781750 5.087028 21 O 4.530466 3.697394 3.704803 4.533636 5.402833 22 O 4.518705 3.365169 4.836885 5.161583 5.109117 23 O 5.163425 4.830308 3.369434 4.526151 6.109480 6 7 8 9 10 6 H 0.000000 7 C 3.764232 0.000000 8 H 3.882892 1.092557 0.000000 9 C 3.265785 1.408721 2.233426 0.000000 10 H 2.898709 2.233300 2.693249 1.092739 0.000000 11 H 2.515763 3.663597 4.402015 2.557666 2.498257 12 H 4.310001 2.559812 2.507790 3.663963 4.409614 13 C 3.470945 3.193956 4.059298 2.833695 3.514035 14 H 4.313788 3.411700 4.431843 2.892383 3.660261 15 H 3.807036 4.280458 5.078694 3.887062 4.436446 16 C 3.983814 2.836013 3.518547 3.187403 4.055716 17 H 4.933364 2.890121 3.664079 3.396448 4.418843 18 H 4.496971 3.889292 4.441541 4.276145 5.079190 19 C 5.084737 1.488194 2.248521 2.329468 3.345255 20 C 4.492720 2.329360 3.346129 1.488326 2.247817 21 O 5.407190 2.360057 3.343253 2.360144 3.342132 22 O 6.105381 2.503652 2.932003 3.538282 4.532136 23 O 5.121635 3.538027 4.532875 2.503220 2.930436 11 12 13 14 15 11 H 0.000000 12 H 4.881210 0.000000 13 C 2.206266 3.506648 0.000000 14 H 2.488776 4.171323 1.123996 0.000000 15 H 2.594197 4.212556 1.126138 1.800581 0.000000 16 C 3.506311 2.205600 1.522016 2.179830 2.170380 17 H 4.166527 2.488507 2.179793 2.291796 2.904835 18 H 4.216847 2.591949 2.170347 2.900334 2.261695 19 C 4.456602 2.943594 3.489753 3.338474 4.576706 20 C 2.954135 4.447906 2.943208 2.417760 3.967916 21 O 4.104050 4.090148 3.343974 2.762520 4.388417 22 O 5.598959 3.096854 4.345214 4.189777 5.348444 23 O 3.109859 5.588773 3.469533 2.690747 4.298955 16 17 18 19 20 16 C 0.000000 17 H 1.124062 0.000000 18 H 1.126112 1.800378 0.000000 19 C 2.943749 2.413597 3.964568 0.000000 20 C 3.476871 3.312695 4.563630 2.279552 0.000000 21 O 3.335011 2.741283 4.375923 1.409761 1.409600 22 O 3.474613 2.697175 4.297997 1.220513 3.406483 23 O 4.328699 4.159382 5.331043 3.406852 1.220500 21 22 23 21 O 0.000000 22 O 2.233864 0.000000 23 O 2.234353 4.437605 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.302506 0.709380 -0.658603 2 6 0 1.363362 1.356656 0.142310 3 6 0 1.374026 -1.353100 0.125975 4 6 0 2.308274 -0.687548 -0.666972 5 1 0 2.907812 1.272182 -1.383696 6 1 0 2.917565 -1.236716 -1.399109 7 6 0 -0.292962 0.705667 -1.100605 8 1 0 0.065999 1.349254 -1.907218 9 6 0 -0.290552 -0.703051 -1.101547 10 1 0 0.066494 -1.343992 -1.911357 11 1 0 1.219678 -2.438891 0.015466 12 1 0 1.198385 2.442182 0.045274 13 6 0 0.969881 -0.768977 1.435535 14 1 0 -0.037247 -1.162145 1.742912 15 1 0 1.702230 -1.137915 2.207375 16 6 0 0.959818 0.752987 1.443264 17 1 0 -0.054407 1.129580 1.748288 18 1 0 1.682047 1.123631 2.223735 19 6 0 -1.425648 1.138727 -0.237931 20 6 0 -1.421750 -1.140822 -0.239072 21 8 0 -2.072456 -0.002516 0.278433 22 8 0 -1.889792 2.216513 0.097624 23 8 0 -1.881538 -2.221082 0.094470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199140 0.8819013 0.6762010 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 470.6544947418 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002162 -0.000063 -0.001016 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504124094107E-01 A.U. after 13 cycles NFock= 12 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 -0.000371241 0.000563364 -0.000356265 2 6 0.000248422 -0.000561245 0.000470614 3 6 -0.000324001 0.000154592 0.000154241 4 6 0.000068650 -0.000067903 -0.000255135 5 1 -0.000042011 -0.000029464 0.000059224 6 1 -0.000069392 0.000011466 0.000053194 7 6 0.000120969 -0.001478702 0.000120054 8 1 0.000020676 -0.000035177 -0.000008690 9 6 0.000057092 0.001482893 -0.000293635 10 1 -0.000000003 -0.000020927 -0.000016881 11 1 0.000008797 0.000009385 0.000030991 12 1 -0.000026328 -0.000043311 -0.000024439 13 6 0.000082984 -0.000004300 -0.000037709 14 1 0.000001936 -0.000000123 -0.000008518 15 1 0.000003921 -0.000000510 0.000008565 16 6 0.000064296 -0.000045344 -0.000048250 17 1 -0.000014992 0.000004822 0.000044890 18 1 -0.000027540 0.000002072 -0.000028592 19 6 0.000036950 0.000042255 0.000108543 20 6 -0.000056579 -0.000007743 0.000151374 21 8 0.000236311 0.000072806 -0.000163237 22 8 -0.000056398 -0.000033014 -0.000020533 23 8 0.000037479 -0.000015891 0.000060193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001482893 RMS 0.000297132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001249852 RMS 0.000132674 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 8 9 10 11 12 13 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04594 0.00127 0.00394 0.01139 0.01142 Eigenvalues --- 0.01284 0.01456 0.01484 0.01968 0.02181 Eigenvalues --- 0.02539 0.02716 0.02767 0.03094 0.03353 Eigenvalues --- 0.03491 0.03615 0.03773 0.03861 0.03949 Eigenvalues --- 0.04046 0.04837 0.04979 0.05839 0.06296 Eigenvalues --- 0.06452 0.06579 0.06877 0.07060 0.08067 Eigenvalues --- 0.08809 0.08980 0.09756 0.10145 0.10252 Eigenvalues --- 0.10884 0.11860 0.12971 0.18324 0.24692 Eigenvalues --- 0.27861 0.28652 0.28905 0.30625 0.32126 Eigenvalues --- 0.32182 0.32247 0.32887 0.33019 0.33662 Eigenvalues --- 0.34547 0.34559 0.36364 0.36455 0.36800 Eigenvalues --- 0.38264 0.38693 0.43777 0.58262 0.67256 Eigenvalues --- 1.12496 1.12784 1.20833 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D73 1 0.55665 0.53536 -0.15348 0.14923 -0.14268 D65 D3 D20 D33 D46 1 0.13735 -0.13648 0.13020 0.12847 -0.12298 RFO step: Lambda0=5.300401859D-08 Lambda=-7.86770117D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00176358 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63372 0.00072 0.00000 0.00296 0.00296 2.63669 R2 2.63988 0.00005 0.00000 -0.00074 -0.00074 2.63914 R3 2.07776 0.00000 0.00000 -0.00004 -0.00004 2.07771 R4 4.10207 0.00012 0.00000 0.00055 0.00055 4.10262 R5 2.08299 0.00004 0.00000 -0.00009 -0.00009 2.08290 R6 2.81547 -0.00003 0.00000 -0.00043 -0.00043 2.81504 R7 2.63516 0.00017 0.00000 0.00033 0.00033 2.63549 R8 4.09691 0.00018 0.00000 0.00103 0.00103 4.09795 R9 2.08297 0.00001 0.00000 -0.00004 -0.00004 2.08293 R10 2.81530 0.00007 0.00000 -0.00006 -0.00006 2.81524 R11 2.07771 0.00001 0.00000 -0.00001 -0.00001 2.07770 R12 2.06463 0.00002 0.00000 0.00001 0.00001 2.06464 R13 2.66210 0.00125 0.00000 0.00115 0.00115 2.66324 R14 2.81228 0.00001 0.00000 0.00007 0.00007 2.81235 R15 2.06498 0.00000 0.00000 -0.00016 -0.00016 2.06482 R16 2.81253 0.00012 0.00000 0.00055 0.00055 2.81308 R17 2.12405 0.00000 0.00000 -0.00004 -0.00004 2.12400 R18 2.12809 0.00000 0.00000 0.00006 0.00006 2.12816 R19 2.87619 0.00012 0.00000 0.00032 0.00032 2.87651 R20 2.12417 0.00000 0.00000 -0.00008 -0.00008 2.12409 R21 2.12804 0.00000 0.00000 0.00011 0.00011 2.12815 R22 2.66406 0.00017 0.00000 -0.00045 -0.00045 2.66361 R23 2.30644 0.00000 0.00000 0.00001 0.00001 2.30644 R24 2.66376 0.00012 0.00000 -0.00001 -0.00001 2.66375 R25 2.30641 0.00002 0.00000 0.00002 0.00002 2.30643 A1 2.06081 0.00003 0.00000 0.00073 0.00073 2.06154 A2 2.10857 -0.00004 0.00000 -0.00148 -0.00148 2.10708 A3 2.10091 0.00002 0.00000 0.00077 0.00077 2.10168 A4 1.61666 0.00001 0.00000 0.00158 0.00158 1.61824 A5 2.10324 0.00010 0.00000 -0.00011 -0.00011 2.10313 A6 2.08993 -0.00015 0.00000 -0.00119 -0.00118 2.08875 A7 1.70190 -0.00004 0.00000 0.00016 0.00016 1.70206 A8 1.74344 0.00003 0.00000 -0.00142 -0.00142 1.74202 A9 2.02123 0.00005 0.00000 0.00113 0.00113 2.02236 A10 1.62014 0.00008 0.00000 0.00174 0.00174 1.62189 A11 2.10244 0.00002 0.00000 0.00031 0.00031 2.10276 A12 2.08801 -0.00003 0.00000 0.00051 0.00051 2.08851 A13 1.70225 -0.00004 0.00000 -0.00054 -0.00054 1.70172 A14 1.74351 -0.00003 0.00000 -0.00234 -0.00235 1.74117 A15 2.02235 0.00002 0.00000 -0.00039 -0.00039 2.02197 A16 2.06133 0.00002 0.00000 -0.00041 -0.00042 2.06091 A17 2.10104 0.00001 0.00000 0.00045 0.00045 2.10149 A18 2.10776 0.00000 0.00000 0.00034 0.00034 2.10810 A19 1.56617 -0.00001 0.00000 -0.00083 -0.00083 1.56534 A20 1.87441 -0.00009 0.00000 0.00016 0.00016 1.87457 A21 1.73308 0.00016 0.00000 0.00223 0.00223 1.73531 A22 2.19939 0.00004 0.00000 -0.00046 -0.00046 2.19893 A23 2.10205 0.00004 0.00000 -0.00035 -0.00036 2.10169 A24 1.86783 -0.00010 0.00000 0.00014 0.00014 1.86797 A25 1.87630 -0.00011 0.00000 -0.00019 -0.00019 1.87611 A26 1.56366 -0.00003 0.00000 -0.00016 -0.00016 1.56350 A27 1.73884 0.00018 0.00000 0.00285 0.00285 1.74170 A28 2.19888 0.00009 0.00000 0.00034 0.00034 2.19923 A29 1.86758 -0.00017 0.00000 -0.00071 -0.00071 1.86687 A30 2.10049 0.00007 0.00000 -0.00080 -0.00080 2.09969 A31 1.92443 -0.00002 0.00000 0.00002 0.00002 1.92445 A32 1.87298 -0.00006 0.00000 0.00003 0.00003 1.87300 A33 1.98049 0.00013 0.00000 0.00042 0.00042 1.98091 A34 1.85529 0.00002 0.00000 -0.00021 -0.00021 1.85508 A35 1.92034 -0.00002 0.00000 0.00005 0.00005 1.92039 A36 1.90543 -0.00006 0.00000 -0.00036 -0.00036 1.90507 A37 1.98116 0.00005 0.00000 0.00013 0.00012 1.98128 A38 1.92367 -0.00001 0.00000 0.00082 0.00082 1.92448 A39 1.87351 -0.00002 0.00000 -0.00054 -0.00054 1.87296 A40 1.92022 0.00002 0.00000 -0.00015 -0.00015 1.92007 A41 1.90541 -0.00005 0.00000 -0.00021 -0.00021 1.90520 A42 1.85494 0.00001 0.00000 -0.00006 -0.00006 1.85488 A43 1.90282 0.00003 0.00000 0.00014 0.00014 1.90296 A44 2.35432 -0.00009 0.00000 -0.00086 -0.00086 2.35346 A45 2.02604 0.00006 0.00000 0.00072 0.00072 2.02677 A46 1.90295 0.00004 0.00000 0.00033 0.00033 1.90328 A47 2.35326 0.00006 0.00000 0.00124 0.00124 2.35451 A48 2.02697 -0.00009 0.00000 -0.00158 -0.00158 2.02539 A49 1.88332 0.00021 0.00000 0.00010 0.00010 1.88342 D1 -1.19712 -0.00006 0.00000 0.00209 0.00209 -1.19503 D2 -2.94782 -0.00004 0.00000 0.00096 0.00096 -2.94686 D3 0.59989 -0.00005 0.00000 0.00117 0.00117 0.60105 D4 1.77323 0.00001 0.00000 0.00227 0.00227 1.77550 D5 0.02253 0.00003 0.00000 0.00114 0.00114 0.02367 D6 -2.71295 0.00002 0.00000 0.00134 0.00134 -2.71160 D7 0.00034 -0.00003 0.00000 -0.00181 -0.00181 -0.00147 D8 2.97038 0.00008 0.00000 0.00065 0.00065 2.97104 D9 -2.97079 -0.00009 0.00000 -0.00176 -0.00176 -2.97255 D10 -0.00075 0.00002 0.00000 0.00071 0.00071 -0.00004 D11 -1.18935 -0.00012 0.00000 -0.00010 -0.00010 -1.18945 D12 1.04351 -0.00010 0.00000 -0.00088 -0.00088 1.04263 D13 2.98482 -0.00017 0.00000 0.00021 0.00021 2.98503 D14 0.92668 -0.00003 0.00000 0.00010 0.00010 0.92678 D15 -3.12364 -0.00001 0.00000 -0.00068 -0.00068 -3.12432 D16 -1.18233 -0.00007 0.00000 0.00041 0.00041 -1.18192 D17 2.98535 0.00002 0.00000 0.00098 0.00098 2.98632 D18 -1.06497 0.00004 0.00000 0.00020 0.00020 -1.06478 D19 0.87633 -0.00003 0.00000 0.00129 0.00129 0.87762 D20 -0.57134 0.00007 0.00000 -0.00042 -0.00042 -0.57177 D21 -2.73423 0.00002 0.00000 -0.00094 -0.00094 -2.73517 D22 1.53588 0.00002 0.00000 -0.00099 -0.00099 1.53490 D23 1.15330 0.00007 0.00000 0.00027 0.00028 1.15358 D24 -1.00959 0.00001 0.00000 -0.00024 -0.00024 -1.00983 D25 -3.02266 0.00002 0.00000 -0.00029 -0.00029 -3.02295 D26 2.95796 0.00006 0.00000 0.00002 0.00002 2.95798 D27 0.79507 0.00000 0.00000 -0.00050 -0.00050 0.79457 D28 -1.21800 0.00001 0.00000 -0.00054 -0.00054 -1.21855 D29 1.19560 0.00009 0.00000 0.00007 0.00007 1.19567 D30 -1.77375 -0.00002 0.00000 -0.00242 -0.00242 -1.77617 D31 2.94871 0.00009 0.00000 0.00055 0.00055 2.94926 D32 -0.02064 -0.00002 0.00000 -0.00194 -0.00194 -0.02259 D33 -0.60322 0.00009 0.00000 0.00167 0.00167 -0.60155 D34 2.71061 -0.00002 0.00000 -0.00082 -0.00082 2.70979 D35 -1.02975 -0.00006 0.00000 0.00076 0.00076 -1.02899 D36 1.20203 0.00001 0.00000 0.00102 0.00102 1.20305 D37 -2.97367 0.00009 0.00000 0.00044 0.00044 -2.97324 D38 3.13752 -0.00009 0.00000 0.00019 0.00019 3.13771 D39 -0.91388 -0.00002 0.00000 0.00045 0.00045 -0.91343 D40 1.19360 0.00006 0.00000 -0.00013 -0.00013 1.19347 D41 1.07757 -0.00008 0.00000 0.00131 0.00130 1.07888 D42 -2.97383 -0.00002 0.00000 0.00157 0.00157 -2.97227 D43 -0.86635 0.00007 0.00000 0.00098 0.00098 -0.86537 D44 2.74310 0.00003 0.00000 -0.00045 -0.00045 2.74265 D45 -1.52650 0.00001 0.00000 -0.00068 -0.00068 -1.52718 D46 0.57996 -0.00003 0.00000 -0.00085 -0.00085 0.57911 D47 1.01481 -0.00003 0.00000 -0.00123 -0.00123 1.01358 D48 3.02839 -0.00005 0.00000 -0.00145 -0.00145 3.02694 D49 -1.14833 -0.00009 0.00000 -0.00163 -0.00163 -1.14996 D50 -0.79062 0.00003 0.00000 0.00077 0.00077 -0.78986 D51 1.22296 0.00001 0.00000 0.00054 0.00054 1.22350 D52 -2.95376 -0.00003 0.00000 0.00037 0.00037 -2.95339 D53 -0.00737 -0.00002 0.00000 -0.00089 -0.00089 -0.00826 D54 -1.79975 0.00006 0.00000 -0.00069 -0.00069 -1.80044 D55 1.84706 0.00007 0.00000 0.00195 0.00195 1.84901 D56 1.78705 -0.00008 0.00000 -0.00208 -0.00208 1.78497 D57 -0.00533 0.00000 0.00000 -0.00188 -0.00188 -0.00721 D58 -2.64171 0.00001 0.00000 0.00076 0.00076 -2.64095 D59 -1.85464 -0.00012 0.00000 -0.00352 -0.00352 -1.85816 D60 2.63617 -0.00004 0.00000 -0.00332 -0.00332 2.63285 D61 -0.00021 -0.00003 0.00000 -0.00068 -0.00068 -0.00089 D62 -1.93287 0.00002 0.00000 -0.00045 -0.00045 -1.93332 D63 1.21106 0.00006 0.00000 0.00042 0.00042 1.21148 D64 2.68863 -0.00007 0.00000 -0.00075 -0.00075 2.68788 D65 -0.45062 -0.00004 0.00000 0.00012 0.00012 -0.45050 D66 0.01365 -0.00004 0.00000 0.00064 0.00064 0.01429 D67 -3.12561 0.00000 0.00000 0.00151 0.00151 -3.12410 D68 1.93749 -0.00001 0.00000 0.00122 0.00122 1.93871 D69 -1.20699 -0.00007 0.00000 -0.00005 -0.00005 -1.20704 D70 -0.01329 0.00009 0.00000 0.00051 0.00051 -0.01278 D71 3.12543 0.00003 0.00000 -0.00076 -0.00076 3.12466 D72 -2.68384 0.00009 0.00000 0.00257 0.00257 -2.68127 D73 0.45487 0.00003 0.00000 0.00130 0.00130 0.45617 D74 -0.00563 0.00003 0.00000 0.00087 0.00087 -0.00476 D75 2.15913 0.00007 0.00000 0.00191 0.00191 2.16105 D76 -2.09478 0.00006 0.00000 0.00163 0.00163 -2.09316 D77 -2.17099 -0.00002 0.00000 0.00049 0.00049 -2.17049 D78 -0.00623 0.00002 0.00000 0.00154 0.00154 -0.00469 D79 2.02305 0.00000 0.00000 0.00125 0.00125 2.02429 D80 2.08243 0.00000 0.00000 0.00093 0.00093 2.08336 D81 -2.03599 0.00004 0.00000 0.00197 0.00197 -2.03402 D82 -0.00672 0.00003 0.00000 0.00168 0.00168 -0.00504 D83 -0.02195 0.00009 0.00000 -0.00032 -0.00032 -0.02227 D84 3.11780 0.00006 0.00000 -0.00101 -0.00101 3.11679 D85 0.02182 -0.00011 0.00000 -0.00010 -0.00010 0.02172 D86 -3.11750 -0.00006 0.00000 0.00090 0.00090 -3.11660 Item Value Threshold Converged? Maximum Force 0.001250 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.007913 0.001800 NO RMS Displacement 0.001763 0.001200 NO Predicted change in Energy=-3.906839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201314 -0.700175 -0.760339 2 6 0 -1.296695 -1.355066 0.076066 3 6 0 -1.300439 1.355563 0.071224 4 6 0 -2.202554 0.696393 -0.763469 5 1 0 -2.778089 -1.259035 -1.511243 6 1 0 -2.780347 1.250669 -1.516972 7 6 0 0.413623 -0.702776 -1.091252 8 1 0 0.086859 -1.341039 -1.915592 9 6 0 0.415217 0.706539 -1.085433 10 1 0 0.095879 1.352645 -1.906694 11 1 0 -1.138133 2.441307 -0.027484 12 1 0 -1.131167 -2.440576 -0.019672 13 6 0 -0.951968 0.764247 1.393459 14 1 0 0.042615 1.153252 1.743887 15 1 0 -1.714400 1.131713 2.136379 16 6 0 -0.946383 -0.757926 1.395071 17 1 0 0.052814 -1.138552 1.741693 18 1 0 -1.702312 -1.129521 2.142562 19 6 0 1.509228 -1.143540 -0.185599 20 6 0 1.511650 1.135872 -0.174666 21 8 0 2.137410 -0.007149 0.362818 22 8 0 1.956393 -2.224848 0.161506 23 8 0 1.962399 2.212025 0.183612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395274 0.000000 3 C 2.393561 2.710636 0.000000 4 C 1.396572 2.394553 1.394643 0.000000 5 H 1.099478 2.173315 3.394669 2.171199 0.000000 6 H 2.171075 3.395415 2.173361 1.099470 2.509712 7 C 2.635793 2.171014 2.919952 2.984878 3.266932 8 H 2.642168 2.425101 3.625424 3.274129 2.894503 9 C 2.988439 2.920606 2.168540 2.637516 3.773858 10 H 3.287142 3.633497 2.421131 2.649609 3.903454 11 H 3.396519 3.801094 1.102237 2.172417 4.310862 12 H 2.173200 1.102224 3.800999 3.397305 2.516580 13 C 2.888641 2.519098 1.489762 2.494175 3.983176 14 H 3.839473 3.296519 2.154652 3.396519 4.936737 15 H 3.461773 3.256292 2.118097 2.972695 4.489127 16 C 2.494791 1.489655 2.518881 2.890035 3.471732 17 H 3.396091 2.154616 3.292776 3.837909 4.313946 18 H 2.976605 2.117972 3.259998 3.468317 3.811085 19 C 3.780876 2.826025 3.769046 4.182895 4.489071 20 C 4.183322 3.762239 2.831355 3.786178 5.091550 21 O 4.535008 3.700296 3.709558 4.538588 5.407538 22 O 4.523379 3.368442 4.840914 5.165856 5.113336 23 O 5.168023 4.832950 3.375244 4.532211 6.114984 6 7 8 9 10 6 H 0.000000 7 C 3.768107 0.000000 8 H 3.885450 1.092562 0.000000 9 C 3.270159 1.409328 2.233732 0.000000 10 H 2.904301 2.233979 2.693714 1.092657 0.000000 11 H 2.516558 3.663988 4.401329 2.557650 2.497880 12 H 4.311263 2.560198 2.507405 3.664900 4.410785 13 C 3.471338 3.192301 4.057242 2.831507 3.512151 14 H 4.314140 3.408885 4.428908 2.888501 3.656410 15 H 3.807540 4.279186 5.077155 3.885372 4.435353 16 C 3.984705 2.834513 3.516831 3.186144 4.054932 17 H 4.934985 2.888886 3.663044 3.395341 4.417991 18 H 4.496627 3.888039 4.440100 4.274927 5.078495 19 C 5.089720 1.488231 2.248336 2.330097 3.345245 20 C 4.498467 2.329468 3.346034 1.488619 2.247514 21 O 5.412953 2.360013 3.342929 2.360663 3.341792 22 O 6.110091 2.503247 2.930975 3.538800 4.531822 23 O 5.129312 3.538369 4.533054 2.504144 2.931179 11 12 13 14 15 11 H 0.000000 12 H 4.881895 0.000000 13 C 2.205961 3.507128 0.000000 14 H 2.488173 4.171751 1.123975 0.000000 15 H 2.594113 4.213071 1.126172 1.800449 0.000000 16 C 3.506497 2.206118 1.522184 2.179997 2.170281 17 H 4.166981 2.489877 2.179794 2.291827 2.903950 18 H 4.216421 2.592360 2.170375 2.900821 2.261275 19 C 4.459220 2.946442 3.491498 3.339030 4.578224 20 C 2.957562 4.449662 2.943898 2.416446 3.968418 21 O 4.108096 4.092856 3.346869 2.764425 4.390782 22 O 5.602214 3.100386 4.348674 4.192616 5.351761 23 O 3.116156 5.590902 3.471790 2.690916 4.301073 16 17 18 19 20 16 C 0.000000 17 H 1.124019 0.000000 18 H 1.126168 1.800346 0.000000 19 C 2.945716 2.415703 3.966676 0.000000 20 C 3.477423 3.312648 4.564110 2.279440 0.000000 21 O 3.337513 2.743521 4.378432 1.409524 1.409597 22 O 3.478456 2.701970 4.302377 1.220518 3.406647 23 O 4.330041 4.159387 5.332309 3.406098 1.220510 21 22 23 21 O 0.000000 22 O 2.234162 0.000000 23 O 2.233266 4.436932 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305208 0.710338 -0.657484 2 6 0 1.363824 1.357603 0.143537 3 6 0 1.377338 -1.352931 0.124254 4 6 0 2.311509 -0.686180 -0.668084 5 1 0 2.911151 1.275243 -1.380371 6 1 0 2.922509 -1.234370 -1.399520 7 6 0 -0.293446 0.706139 -1.098378 8 1 0 0.065526 1.350027 -1.904751 9 6 0 -0.290309 -0.703184 -1.100225 10 1 0 0.065648 -1.343680 -1.910755 11 1 0 1.223172 -2.438642 0.012940 12 1 0 1.198648 2.443074 0.046752 13 6 0 0.971346 -0.770092 1.433780 14 1 0 -0.035747 -1.164309 1.739845 15 1 0 1.703071 -1.139143 2.206207 16 6 0 0.960324 0.752022 1.443357 17 1 0 -0.053936 1.127426 1.749571 18 1 0 1.682750 1.121970 2.224057 19 6 0 -1.427809 1.138269 -0.237380 20 6 0 -1.422642 -1.141165 -0.238840 21 8 0 -2.074538 -0.003206 0.277922 22 8 0 -1.893025 2.216158 0.096375 23 8 0 -1.884293 -2.220765 0.094304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205255 0.8804098 0.6751593 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 470.5508028201 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000226 0.000029 -0.000151 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) = -0.504142086200E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-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 0.000631009 -0.000401948 0.000296005 2 6 -0.000339653 0.000493873 -0.000589035 3 6 0.000148647 0.000090079 0.000007163 4 6 0.000161493 -0.000153336 0.000031457 5 1 -0.000047725 0.000011867 0.000040259 6 1 -0.000019629 0.000010805 0.000039761 7 6 -0.000247643 -0.001084232 0.000131750 8 1 0.000032074 -0.000020454 -0.000027056 9 6 0.000111650 0.001118606 0.000048688 10 1 -0.000068647 -0.000041155 -0.000043764 11 1 -0.000047821 0.000022326 0.000004625 12 1 -0.000065004 0.000017125 -0.000013862 13 6 -0.000060810 -0.000089156 0.000030915 14 1 0.000009169 -0.000005708 -0.000013396 15 1 0.000005192 -0.000000348 0.000004495 16 6 -0.000030398 0.000039646 0.000068233 17 1 0.000006456 -0.000019033 -0.000022029 18 1 -0.000005459 0.000019263 0.000009868 19 6 -0.000154453 0.000001293 0.000023622 20 6 -0.000056594 -0.000003454 0.000085960 21 8 0.000207542 -0.000104602 -0.000139281 22 8 -0.000020977 -0.000002854 0.000059113 23 8 -0.000148420 0.000101397 -0.000033490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118606 RMS 0.000245133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000785161 RMS 0.000105873 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 8 9 10 11 12 13 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04974 -0.00479 0.00170 0.01045 0.01122 Eigenvalues --- 0.01165 0.01398 0.01491 0.01909 0.02066 Eigenvalues --- 0.02533 0.02741 0.02886 0.03270 0.03370 Eigenvalues --- 0.03540 0.03640 0.03816 0.03857 0.03941 Eigenvalues --- 0.04069 0.04805 0.05028 0.05869 0.06277 Eigenvalues --- 0.06470 0.06752 0.07002 0.07242 0.08137 Eigenvalues --- 0.08835 0.09075 0.09954 0.10167 0.10317 Eigenvalues --- 0.11112 0.12038 0.13118 0.18524 0.24700 Eigenvalues --- 0.27987 0.28674 0.29440 0.31400 0.32126 Eigenvalues --- 0.32194 0.32247 0.32890 0.33365 0.34127 Eigenvalues --- 0.34559 0.34561 0.36377 0.36493 0.36800 Eigenvalues --- 0.38305 0.39237 0.44303 0.58358 0.67423 Eigenvalues --- 1.12265 1.12784 1.19927 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D73 D58 1 0.54087 0.53608 0.18195 -0.15445 -0.14417 D3 D20 D72 D22 D65 1 -0.14122 0.12823 -0.12073 0.11908 0.11626 RFO step: Lambda0=4.334730806D-07 Lambda=-4.79098347D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06834130 RMS(Int)= 0.00219282 Iteration 2 RMS(Cart)= 0.00276546 RMS(Int)= 0.00075772 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00075771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63669 -0.00073 0.00000 -0.06423 -0.06423 2.57246 R2 2.63914 0.00006 0.00000 0.01356 0.01336 2.65250 R3 2.07771 -0.00001 0.00000 0.00226 0.00226 2.07997 R4 4.10262 -0.00025 0.00000 0.01684 0.01703 4.11965 R5 2.08290 -0.00003 0.00000 0.00190 0.00190 2.08480 R6 2.81504 0.00008 0.00000 0.00826 0.00854 2.82358 R7 2.63549 -0.00005 0.00000 -0.01111 -0.01130 2.62419 R8 4.09795 -0.00018 0.00000 0.07478 0.07443 4.17238 R9 2.08293 0.00001 0.00000 -0.00200 -0.00200 2.08093 R10 2.81524 -0.00001 0.00000 -0.00289 -0.00280 2.81245 R11 2.07770 -0.00001 0.00000 -0.00115 -0.00115 2.07655 R12 2.06464 0.00002 0.00000 -0.00069 -0.00069 2.06395 R13 2.66324 0.00079 0.00000 0.01511 0.01488 2.67812 R14 2.81235 -0.00006 0.00000 -0.00617 -0.00599 2.80636 R15 2.06482 0.00003 0.00000 0.00012 0.00012 2.06495 R16 2.81308 -0.00015 0.00000 0.00056 0.00037 2.81345 R17 2.12400 0.00000 0.00000 0.00162 0.00162 2.12562 R18 2.12816 0.00000 0.00000 -0.00048 -0.00048 2.12768 R19 2.87651 -0.00004 0.00000 -0.00251 -0.00207 2.87444 R20 2.12409 0.00001 0.00000 -0.00179 -0.00179 2.12230 R21 2.12815 0.00000 0.00000 0.00256 0.00256 2.13070 R22 2.66361 0.00015 0.00000 0.00818 0.00830 2.67192 R23 2.30644 0.00001 0.00000 -0.00065 -0.00065 2.30579 R24 2.66375 0.00021 0.00000 -0.00386 -0.00397 2.65978 R25 2.30643 0.00002 0.00000 0.00006 0.00006 2.30649 A1 2.06154 0.00006 0.00000 0.00731 0.00723 2.06877 A2 2.10708 -0.00001 0.00000 0.00996 0.00863 2.11571 A3 2.10168 -0.00004 0.00000 -0.00526 -0.00671 2.09497 A4 1.61824 -0.00002 0.00000 -0.01878 -0.01889 1.59935 A5 2.10313 -0.00001 0.00000 0.00069 0.00015 2.10328 A6 2.08875 0.00002 0.00000 -0.00101 -0.00067 2.08808 A7 1.70206 -0.00004 0.00000 -0.00430 -0.00342 1.69864 A8 1.74202 0.00009 0.00000 0.01508 0.01397 1.75599 A9 2.02236 -0.00001 0.00000 0.00363 0.00389 2.02625 A10 1.62189 -0.00012 0.00000 0.00466 0.00491 1.62680 A11 2.10276 0.00008 0.00000 0.00065 -0.00027 2.10248 A12 2.08851 -0.00012 0.00000 0.01448 0.01389 2.10240 A13 1.70172 -0.00003 0.00000 -0.01345 -0.01221 1.68951 A14 1.74117 0.00016 0.00000 -0.06016 -0.06136 1.67980 A15 2.02197 0.00003 0.00000 0.01166 0.01062 2.03258 A16 2.06091 0.00007 0.00000 0.00980 0.00871 2.06963 A17 2.10149 -0.00001 0.00000 -0.00070 -0.00294 2.09855 A18 2.10810 -0.00005 0.00000 0.00755 0.00536 2.11347 A19 1.56534 -0.00002 0.00000 -0.04024 -0.03920 1.52615 A20 1.87457 -0.00006 0.00000 0.01124 0.00870 1.88327 A21 1.73531 0.00010 0.00000 -0.01661 -0.01511 1.72020 A22 2.19893 0.00005 0.00000 0.00296 0.00319 2.20213 A23 2.10169 0.00005 0.00000 0.02131 0.02027 2.12196 A24 1.86797 -0.00009 0.00000 0.00068 0.00031 1.86828 A25 1.87611 -0.00011 0.00000 -0.01827 -0.02107 1.85504 A26 1.56350 0.00006 0.00000 -0.00398 -0.00255 1.56095 A27 1.74170 0.00000 0.00000 0.06633 0.06756 1.80926 A28 2.19923 -0.00002 0.00000 0.00077 0.00108 2.20030 A29 1.86687 0.00000 0.00000 -0.00638 -0.00638 1.86049 A30 2.09969 0.00004 0.00000 -0.01446 -0.01542 2.08426 A31 1.92445 -0.00001 0.00000 -0.00573 -0.00525 1.91920 A32 1.87300 0.00004 0.00000 0.01471 0.01487 1.88787 A33 1.98091 -0.00004 0.00000 -0.00033 -0.00140 1.97951 A34 1.85508 0.00000 0.00000 -0.01193 -0.01206 1.84302 A35 1.92039 0.00006 0.00000 -0.00006 -0.00027 1.92012 A36 1.90507 -0.00003 0.00000 0.00298 0.00374 1.90881 A37 1.98128 0.00005 0.00000 0.00754 0.00648 1.98776 A38 1.92448 -0.00003 0.00000 0.00747 0.00759 1.93207 A39 1.87296 -0.00001 0.00000 -0.02167 -0.02130 1.85167 A40 1.92007 0.00002 0.00000 0.00622 0.00617 1.92624 A41 1.90520 -0.00004 0.00000 -0.01004 -0.00956 1.89563 A42 1.85488 0.00001 0.00000 0.00974 0.00967 1.86455 A43 1.90296 0.00000 0.00000 0.00238 0.00228 1.90523 A44 2.35346 0.00002 0.00000 0.01652 0.01612 2.36958 A45 2.02677 -0.00002 0.00000 -0.01901 -0.01930 2.00747 A46 1.90328 -0.00003 0.00000 0.00731 0.00692 1.91020 A47 2.35451 -0.00017 0.00000 -0.04995 -0.04980 2.30471 A48 2.02539 0.00021 0.00000 0.04260 0.04277 2.06816 A49 1.88342 0.00012 0.00000 -0.00338 -0.00355 1.87987 D1 -1.19503 -0.00014 0.00000 -0.00125 0.00006 -1.19497 D2 -2.94686 -0.00008 0.00000 0.01509 0.01546 -2.93140 D3 0.60105 -0.00004 0.00000 0.00495 0.00499 0.60604 D4 1.77550 -0.00004 0.00000 0.07726 0.07839 1.85389 D5 0.02367 0.00002 0.00000 0.09360 0.09379 0.11746 D6 -2.71160 0.00005 0.00000 0.08346 0.08332 -2.62828 D7 -0.00147 0.00003 0.00000 -0.03362 -0.03359 -0.03506 D8 2.97104 0.00008 0.00000 0.07725 0.07651 3.04755 D9 -2.97255 -0.00007 0.00000 -0.11343 -0.11251 -3.08506 D10 -0.00004 -0.00002 0.00000 -0.00256 -0.00241 -0.00245 D11 -1.18945 0.00000 0.00000 0.11029 0.11086 -1.07860 D12 1.04263 0.00003 0.00000 0.10032 0.10115 1.14377 D13 2.98503 -0.00005 0.00000 0.09778 0.09795 3.08298 D14 0.92678 -0.00002 0.00000 0.10696 0.10728 1.03406 D15 -3.12432 0.00001 0.00000 0.09700 0.09757 -3.02675 D16 -1.18192 -0.00007 0.00000 0.09446 0.09437 -1.08755 D17 2.98632 -0.00003 0.00000 0.11324 0.11382 3.10014 D18 -1.06478 0.00000 0.00000 0.10328 0.10410 -0.96067 D19 0.87762 -0.00008 0.00000 0.10074 0.10091 0.97853 D20 -0.57177 0.00001 0.00000 -0.02204 -0.02223 -0.59399 D21 -2.73517 -0.00003 0.00000 -0.04156 -0.04130 -2.77647 D22 1.53490 -0.00002 0.00000 -0.04494 -0.04476 1.49014 D23 1.15358 0.00004 0.00000 -0.03537 -0.03630 1.11727 D24 -1.00983 0.00001 0.00000 -0.05490 -0.05538 -1.06521 D25 -3.02295 0.00001 0.00000 -0.05827 -0.05883 -3.08178 D26 2.95798 0.00004 0.00000 -0.03112 -0.03146 2.92652 D27 0.79457 0.00000 0.00000 -0.05065 -0.05054 0.74404 D28 -1.21855 0.00001 0.00000 -0.05402 -0.05399 -1.27254 D29 1.19567 0.00011 0.00000 0.00947 0.00795 1.20363 D30 -1.77617 0.00005 0.00000 -0.10100 -0.10228 -1.87846 D31 2.94926 0.00001 0.00000 -0.00335 -0.00341 2.94585 D32 -0.02259 -0.00004 0.00000 -0.11382 -0.11364 -0.13623 D33 -0.60155 0.00002 0.00000 0.07414 0.07432 -0.52723 D34 2.70979 -0.00004 0.00000 -0.03633 -0.03592 2.67387 D35 -1.02899 0.00007 0.00000 0.11176 0.11070 -0.91829 D36 1.20305 0.00005 0.00000 0.10671 0.10616 1.30921 D37 -2.97324 0.00010 0.00000 0.09743 0.09728 -2.87596 D38 3.13771 0.00002 0.00000 0.11211 0.11179 -3.03368 D39 -0.91343 -0.00001 0.00000 0.10706 0.10725 -0.80618 D40 1.19347 0.00004 0.00000 0.09779 0.09837 1.29184 D41 1.07888 -0.00005 0.00000 0.11797 0.11683 1.19571 D42 -2.97227 -0.00007 0.00000 0.11292 0.11229 -2.85998 D43 -0.86537 -0.00002 0.00000 0.10365 0.10341 -0.76196 D44 2.74265 -0.00006 0.00000 -0.09620 -0.09669 2.64596 D45 -1.52718 -0.00005 0.00000 -0.10515 -0.10552 -1.63270 D46 0.57911 -0.00010 0.00000 -0.09146 -0.09128 0.48783 D47 1.01358 0.00002 0.00000 -0.06919 -0.06847 0.94511 D48 3.02694 0.00003 0.00000 -0.07814 -0.07730 2.94964 D49 -1.14996 -0.00002 0.00000 -0.06445 -0.06306 -1.21302 D50 -0.78986 -0.00004 0.00000 -0.02474 -0.02449 -0.81434 D51 1.22350 -0.00003 0.00000 -0.03369 -0.03332 1.19018 D52 -2.95339 -0.00008 0.00000 -0.01999 -0.01908 -2.97247 D53 -0.00826 0.00007 0.00000 -0.11253 -0.11199 -0.12025 D54 -1.80044 0.00008 0.00000 -0.09271 -0.09207 -1.89251 D55 1.84901 0.00003 0.00000 -0.04801 -0.04743 1.80158 D56 1.78497 0.00002 0.00000 -0.15535 -0.15537 1.62960 D57 -0.00721 0.00003 0.00000 -0.13554 -0.13545 -0.14266 D58 -2.64095 -0.00002 0.00000 -0.09083 -0.09081 -2.73176 D59 -1.85816 0.00002 0.00000 -0.09872 -0.09865 -1.95681 D60 2.63285 0.00004 0.00000 -0.07891 -0.07874 2.55411 D61 -0.00089 -0.00001 0.00000 -0.03420 -0.03409 -0.03498 D62 -1.93332 0.00001 0.00000 0.00745 0.00932 -1.92400 D63 1.21148 0.00002 0.00000 0.05437 0.05598 1.26746 D64 2.68788 -0.00004 0.00000 0.06030 0.06095 2.74884 D65 -0.45050 -0.00002 0.00000 0.10722 0.10761 -0.34289 D66 0.01429 -0.00005 0.00000 0.01333 0.01293 0.02721 D67 -3.12410 -0.00003 0.00000 0.06025 0.05958 -3.06451 D68 1.93871 -0.00004 0.00000 0.04892 0.04705 1.98576 D69 -1.20704 -0.00005 0.00000 0.03539 0.03404 -1.17299 D70 -0.01278 0.00007 0.00000 0.04442 0.04484 0.03206 D71 3.12466 0.00006 0.00000 0.03089 0.03184 -3.12668 D72 -2.68127 0.00004 0.00000 0.08093 0.08041 -2.60085 D73 0.45617 0.00003 0.00000 0.06740 0.06741 0.52358 D74 -0.00476 -0.00002 0.00000 0.05661 0.05677 0.05202 D75 2.16105 -0.00001 0.00000 0.07676 0.07655 2.23760 D76 -2.09316 -0.00001 0.00000 0.08623 0.08614 -2.00701 D77 -2.17049 -0.00001 0.00000 0.06443 0.06489 -2.10561 D78 -0.00469 0.00000 0.00000 0.08458 0.08467 0.07998 D79 2.02429 -0.00001 0.00000 0.09405 0.09426 2.11855 D80 2.08336 -0.00002 0.00000 0.07713 0.07742 2.16078 D81 -2.03402 -0.00001 0.00000 0.09728 0.09720 -1.93682 D82 -0.00504 -0.00001 0.00000 0.10675 0.10679 0.10175 D83 -0.02227 0.00009 0.00000 0.01464 0.01524 -0.00703 D84 3.11679 0.00008 0.00000 -0.02235 -0.02060 3.09619 D85 0.02172 -0.00010 0.00000 -0.03600 -0.03677 -0.01505 D86 -3.11660 -0.00009 0.00000 -0.02510 -0.02555 3.14104 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.312159 0.001800 NO RMS Displacement 0.068647 0.001200 NO Predicted change in Energy=-1.399310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.165633 -0.753151 -0.749370 2 6 0 -1.276736 -1.351829 0.090002 3 6 0 -1.365452 1.365027 0.048511 4 6 0 -2.204873 0.649205 -0.794910 5 1 0 -2.781381 -1.344338 -1.444236 6 1 0 -2.847399 1.161423 -1.524492 7 6 0 0.410834 -0.669995 -1.109882 8 1 0 0.000331 -1.258685 -1.933181 9 6 0 0.456004 0.744458 -1.034139 10 1 0 0.202372 1.440173 -1.837690 11 1 0 -1.233139 2.450061 -0.084859 12 1 0 -1.075602 -2.433872 0.013571 13 6 0 -0.967334 0.805828 1.369035 14 1 0 0.041187 1.205110 1.666863 15 1 0 -1.686648 1.191241 2.144752 16 6 0 -0.955969 -0.714841 1.402979 17 1 0 0.026871 -1.089658 1.796459 18 1 0 -1.750479 -1.064671 2.122475 19 6 0 1.511429 -1.186936 -0.257316 20 6 0 1.557913 1.084978 -0.092647 21 8 0 2.180747 -0.098062 0.347277 22 8 0 1.978799 -2.285140 -0.003681 23 8 0 1.984445 2.153694 0.314345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361286 0.000000 3 C 2.400746 2.718621 0.000000 4 C 1.403644 2.376688 1.388664 0.000000 5 H 1.100675 2.148930 3.402030 2.174442 0.000000 6 H 2.175135 3.374909 2.170704 1.098861 2.507915 7 C 2.602896 2.180026 2.939112 2.946425 3.279751 8 H 2.519598 2.394336 3.560383 3.130276 2.825654 9 C 3.032641 2.942873 2.207926 2.673307 3.874520 10 H 3.406253 3.701221 2.453869 2.740046 4.100133 11 H 3.401719 3.806159 1.101178 2.165992 4.317687 12 H 2.143612 1.103229 3.810101 3.381458 2.494387 13 C 2.890325 2.527279 1.488283 2.497737 3.978501 14 H 3.813532 3.280450 2.150179 3.378482 4.913808 15 H 3.519380 3.295031 2.127815 3.033805 4.528624 16 C 2.469283 1.494173 2.515574 2.872472 3.440207 17 H 3.376619 2.163358 3.319543 3.836602 4.295724 18 H 2.918372 2.106618 3.217609 3.413939 3.723225 19 C 3.735114 2.814548 3.857783 4.179871 4.456654 20 C 4.204141 3.742542 2.940139 3.852484 5.153430 21 O 4.530210 3.686775 3.847781 4.593111 5.420833 22 O 4.481000 3.387972 4.950804 5.171029 5.061583 23 O 5.177295 4.793153 3.451735 4.587408 6.167814 6 7 8 9 10 6 H 0.000000 7 C 3.760595 0.000000 8 H 3.759456 1.092195 0.000000 9 C 3.365527 1.417200 2.242431 0.000000 10 H 3.078457 2.241868 2.708094 1.092723 0.000000 11 H 2.517730 3.672611 4.323487 2.581360 2.480521 12 H 4.293139 2.565717 2.515659 3.680393 4.479800 13 C 3.468946 3.197253 4.012881 2.793725 3.471843 14 H 4.304716 3.370901 4.362599 2.771225 3.516125 15 H 3.848582 4.296077 5.047531 3.859523 4.414772 16 C 3.958277 2.860880 3.512867 3.172186 4.060514 17 H 4.935332 2.961480 3.733562 3.400062 4.431466 18 H 4.411246 3.908347 4.421688 4.255082 5.076493 19 C 5.110763 1.485061 2.257673 2.334022 3.333604 20 C 4.632795 2.330340 3.362496 1.488813 2.238041 21 O 5.511086 2.362840 3.361807 2.364929 3.324788 22 O 6.122405 2.508164 2.948036 3.543899 4.516331 23 O 5.264279 3.532406 4.542291 2.478000 2.883774 11 12 13 14 15 11 H 0.000000 12 H 4.887465 0.000000 13 C 2.210874 3.513497 0.000000 14 H 2.498468 4.150034 1.124830 0.000000 15 H 2.600282 4.249324 1.125919 1.792758 0.000000 16 C 3.508146 2.213556 1.521090 2.179488 2.171927 17 H 4.201975 2.490190 2.182659 2.298469 2.874014 18 H 4.182500 2.603391 2.163274 2.927380 2.256925 19 C 4.559621 2.884607 3.572169 3.403816 4.653317 20 C 3.107006 4.396474 2.931094 2.326106 3.942642 21 O 4.281857 4.021340 3.430951 2.831482 4.455330 22 O 5.722349 3.058068 4.485324 4.327460 5.489672 23 O 3.255771 5.522690 3.412054 2.550563 4.213505 16 17 18 19 20 16 C 0.000000 17 H 1.123071 0.000000 18 H 1.127520 1.807175 0.000000 19 C 3.011230 2.536015 4.039604 0.000000 20 C 3.434509 3.262186 4.524734 2.278348 0.000000 21 O 3.366588 2.778952 4.420430 1.413918 1.407494 22 O 3.613502 2.911994 4.462914 1.220172 3.397464 23 O 4.249665 4.067934 5.251367 3.422038 1.220543 21 22 23 21 O 0.000000 22 O 2.224245 0.000000 23 O 2.260536 4.450216 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.243450 0.879088 -0.595203 2 6 0 1.301681 1.372433 0.254963 3 6 0 1.504431 -1.326490 -0.001181 4 6 0 2.342404 -0.512292 -0.751694 5 1 0 2.858056 1.548397 -1.216307 6 1 0 3.030738 -0.937998 -1.494974 7 6 0 -0.313170 0.726523 -1.059407 8 1 0 0.101087 1.395945 -1.816477 9 6 0 -0.302240 -0.690073 -1.099293 10 1 0 0.007972 -1.307454 -1.945846 11 1 0 1.421990 -2.401270 -0.226223 12 1 0 1.058625 2.448549 0.258055 13 6 0 1.037537 -0.892910 1.343811 14 1 0 0.036655 -1.353757 1.569857 15 1 0 1.744663 -1.312481 2.112983 16 6 0 0.961914 0.618320 1.499320 17 1 0 -0.048783 0.921568 1.883792 18 1 0 1.715588 0.938475 2.274419 19 6 0 -1.463395 1.129234 -0.210753 20 6 0 -1.421312 -1.148636 -0.230983 21 8 0 -2.107689 -0.030405 0.278417 22 8 0 -1.984504 2.184198 0.112223 23 8 0 -1.817106 -2.262688 0.072265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214588 0.8703849 0.6661901 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 469.6746180009 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999503 -0.027095 -0.003153 -0.015814 Ang= -3.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.470646998891E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-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 -0.024154261 0.013151886 -0.017295122 2 6 0.015591704 -0.015610755 0.024801247 3 6 -0.001216686 -0.001391975 -0.002756925 4 6 -0.005202104 0.005345204 0.006815230 5 1 0.002398460 0.000676935 -0.003392311 6 1 0.002807617 0.000079041 -0.002678358 7 6 0.005622883 0.016361988 -0.002696437 8 1 0.002597814 -0.000104315 -0.000829435 9 6 0.003685232 -0.020832985 -0.007152419 10 1 -0.003795196 -0.000079764 0.001928421 11 1 -0.000519575 0.000431573 0.001046801 12 1 0.000673798 -0.000416857 0.001662787 13 6 0.001700691 0.000307633 0.000017026 14 1 -0.000661567 0.000104495 0.001191676 15 1 -0.000989205 -0.000233769 -0.000971988 16 6 -0.000355410 -0.001907307 -0.000464928 17 1 0.000180664 0.000429832 -0.001127872 18 1 0.001179591 -0.000521608 0.000626924 19 6 0.003288809 0.000890905 0.000703765 20 6 -0.002850407 0.002389748 -0.003609808 21 8 -0.002308651 0.005064002 0.000681130 22 8 -0.002583326 -0.001162622 -0.000031409 23 8 0.004909124 -0.002971287 0.003532002 ------------------------------------------------------------------- Cartesian Forces: Max 0.024801247 RMS 0.006891892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029931817 RMS 0.003115856 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 --- -0.05073 0.00084 0.00172 0.01070 0.01142 Eigenvalues --- 0.01337 0.01457 0.01557 0.02003 0.02103 Eigenvalues --- 0.02538 0.02717 0.02876 0.03288 0.03382 Eigenvalues --- 0.03527 0.03626 0.03806 0.03855 0.03942 Eigenvalues --- 0.04073 0.04813 0.05013 0.05852 0.06344 Eigenvalues --- 0.06478 0.06785 0.07017 0.07320 0.08130 Eigenvalues --- 0.08835 0.09113 0.10071 0.10371 0.10436 Eigenvalues --- 0.11232 0.11989 0.13126 0.18459 0.24813 Eigenvalues --- 0.27975 0.28667 0.29652 0.31539 0.32126 Eigenvalues --- 0.32199 0.32245 0.32903 0.33400 0.34417 Eigenvalues --- 0.34557 0.34612 0.36379 0.36599 0.36799 Eigenvalues --- 0.38329 0.39528 0.44646 0.58469 0.67474 Eigenvalues --- 1.12288 1.12791 1.20039 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D3 1 0.54765 0.53604 0.16555 -0.16113 -0.13823 D65 D73 D20 D46 D33 1 0.13683 -0.13559 0.12101 -0.11839 0.11397 RFO step: Lambda0=6.939619709D-04 Lambda=-6.24395907D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02496955 RMS(Int)= 0.00055330 Iteration 2 RMS(Cart)= 0.00056319 RMS(Int)= 0.00024640 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00024640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57246 0.02993 0.00000 0.08293 0.08288 2.65534 R2 2.65250 -0.00117 0.00000 -0.01664 -0.01654 2.63596 R3 2.07997 0.00044 0.00000 -0.00337 -0.00337 2.07660 R4 4.11965 0.00768 0.00000 -0.02665 -0.02657 4.09308 R5 2.08480 0.00042 0.00000 -0.00254 -0.00254 2.08226 R6 2.82358 -0.00230 0.00000 -0.01171 -0.01185 2.81172 R7 2.62419 -0.00185 0.00000 0.00505 0.00520 2.62939 R8 4.17238 0.00542 0.00000 -0.08479 -0.08486 4.08751 R9 2.08093 0.00024 0.00000 0.00291 0.00291 2.08384 R10 2.81245 0.00242 0.00000 0.00606 0.00611 2.81856 R11 2.07655 0.00017 0.00000 0.00205 0.00205 2.07859 R12 2.06395 -0.00029 0.00000 0.00024 0.00024 2.06419 R13 2.67812 -0.01169 0.00000 -0.00593 -0.00589 2.67223 R14 2.80636 -0.00031 0.00000 0.00020 0.00031 2.80667 R15 2.06495 -0.00059 0.00000 0.00004 0.00004 2.06499 R16 2.81345 0.00312 0.00000 -0.00057 -0.00067 2.81278 R17 2.12562 -0.00024 0.00000 -0.00125 -0.00125 2.12437 R18 2.12768 -0.00012 0.00000 -0.00038 -0.00038 2.12730 R19 2.87444 0.00174 0.00000 0.00133 0.00120 2.87565 R20 2.12230 -0.00038 0.00000 0.00135 0.00135 2.12365 R21 2.13070 -0.00027 0.00000 -0.00166 -0.00166 2.12904 R22 2.67192 -0.00182 0.00000 -0.00996 -0.00991 2.66201 R23 2.30579 0.00005 0.00000 0.00096 0.00096 2.30675 R24 2.65978 -0.00490 0.00000 0.00730 0.00722 2.66700 R25 2.30649 0.00029 0.00000 0.00043 0.00043 2.30692 A1 2.06877 -0.00474 0.00000 -0.01584 -0.01594 2.05283 A2 2.11571 0.00315 0.00000 -0.00087 -0.00156 2.11415 A3 2.09497 0.00141 0.00000 0.01201 0.01127 2.10624 A4 1.59935 -0.00125 0.00000 -0.00641 -0.00640 1.59295 A5 2.10328 0.00136 0.00000 0.00758 0.00749 2.11077 A6 2.08808 -0.00063 0.00000 -0.00614 -0.00609 2.08199 A7 1.69864 0.00068 0.00000 -0.00340 -0.00333 1.69531 A8 1.75599 -0.00020 0.00000 0.02073 0.02074 1.77672 A9 2.02625 -0.00040 0.00000 -0.00533 -0.00533 2.02091 A10 1.62680 0.00200 0.00000 0.01171 0.01183 1.63863 A11 2.10248 -0.00282 0.00000 -0.00726 -0.00797 2.09452 A12 2.10240 0.00290 0.00000 -0.00474 -0.00521 2.09719 A13 1.68951 0.00094 0.00000 0.02013 0.02036 1.70986 A14 1.67980 -0.00238 0.00000 0.02777 0.02767 1.70748 A15 2.03258 -0.00027 0.00000 -0.00707 -0.00792 2.02466 A16 2.06963 0.00119 0.00000 0.00006 -0.00038 2.06925 A17 2.09855 -0.00048 0.00000 0.00211 0.00072 2.09927 A18 2.11347 -0.00084 0.00000 -0.00656 -0.00787 2.10560 A19 1.52615 0.00158 0.00000 0.05030 0.05040 1.57655 A20 1.88327 0.00032 0.00000 -0.01136 -0.01138 1.87189 A21 1.72020 -0.00298 0.00000 -0.02238 -0.02237 1.69783 A22 2.20213 -0.00053 0.00000 -0.00986 -0.01000 2.19213 A23 2.12196 -0.00113 0.00000 -0.00550 -0.00540 2.11656 A24 1.86828 0.00189 0.00000 0.00481 0.00453 1.87281 A25 1.85504 0.00251 0.00000 0.01917 0.01898 1.87402 A26 1.56095 -0.00215 0.00000 -0.00560 -0.00546 1.55549 A27 1.80926 -0.00107 0.00000 -0.02055 -0.02046 1.78880 A28 2.20030 0.00092 0.00000 -0.00498 -0.00486 2.19544 A29 1.86049 -0.00057 0.00000 0.00045 0.00050 1.86100 A30 2.08426 0.00011 0.00000 0.00786 0.00771 2.09197 A31 1.91920 0.00020 0.00000 0.00345 0.00352 1.92272 A32 1.88787 -0.00154 0.00000 -0.00517 -0.00519 1.88268 A33 1.97951 0.00214 0.00000 -0.00080 -0.00088 1.97863 A34 1.84302 0.00035 0.00000 0.00344 0.00344 1.84646 A35 1.92012 -0.00176 0.00000 -0.00148 -0.00148 1.91865 A36 1.90881 0.00050 0.00000 0.00080 0.00083 1.90964 A37 1.98776 -0.00131 0.00000 -0.00341 -0.00374 1.98402 A38 1.93207 -0.00010 0.00000 -0.00810 -0.00809 1.92398 A39 1.85167 0.00085 0.00000 0.01180 0.01191 1.86358 A40 1.92624 0.00017 0.00000 -0.00416 -0.00408 1.92216 A41 1.89563 0.00080 0.00000 0.00663 0.00664 1.90227 A42 1.86455 -0.00030 0.00000 -0.00165 -0.00165 1.86290 A43 1.90523 -0.00045 0.00000 -0.00413 -0.00415 1.90109 A44 2.36958 -0.00235 0.00000 -0.02207 -0.02238 2.34720 A45 2.00747 0.00283 0.00000 0.02770 0.02740 2.03487 A46 1.91020 0.00040 0.00000 -0.00569 -0.00585 1.90435 A47 2.30471 0.00756 0.00000 0.06463 0.06468 2.36939 A48 2.06816 -0.00795 0.00000 -0.05877 -0.05873 2.00943 A49 1.87987 -0.00125 0.00000 0.00559 0.00559 1.88546 D1 -1.19497 0.00096 0.00000 -0.01283 -0.01280 -1.20777 D2 -2.93140 0.00075 0.00000 -0.00597 -0.00594 -2.93734 D3 0.60604 -0.00011 0.00000 0.00647 0.00650 0.61254 D4 1.85389 -0.00115 0.00000 -0.07038 -0.07027 1.78362 D5 0.11746 -0.00136 0.00000 -0.06352 -0.06342 0.05404 D6 -2.62828 -0.00222 0.00000 -0.05108 -0.05098 -2.67926 D7 -0.03506 0.00064 0.00000 0.03178 0.03166 -0.00340 D8 3.04755 -0.00183 0.00000 -0.05232 -0.05272 2.99482 D9 -3.08506 0.00262 0.00000 0.08931 0.08956 -2.99550 D10 -0.00245 0.00015 0.00000 0.00521 0.00517 0.00272 D11 -1.07860 -0.00105 0.00000 -0.01754 -0.01759 -1.09619 D12 1.14377 -0.00097 0.00000 -0.01152 -0.01142 1.13236 D13 3.08298 -0.00002 0.00000 -0.01859 -0.01835 3.06463 D14 1.03406 0.00019 0.00000 -0.01130 -0.01140 1.02266 D15 -3.02675 0.00028 0.00000 -0.00528 -0.00523 -3.03198 D16 -1.08755 0.00122 0.00000 -0.01234 -0.01216 -1.09971 D17 3.10014 -0.00009 0.00000 -0.01272 -0.01278 3.08737 D18 -0.96067 0.00000 0.00000 -0.00669 -0.00660 -0.96727 D19 0.97853 0.00094 0.00000 -0.01376 -0.01353 0.96500 D20 -0.59399 0.00055 0.00000 -0.01734 -0.01722 -0.61121 D21 -2.77647 0.00142 0.00000 -0.00262 -0.00254 -2.77901 D22 1.49014 0.00135 0.00000 -0.00319 -0.00311 1.48703 D23 1.11727 -0.00121 0.00000 -0.01411 -0.01408 1.10320 D24 -1.06521 -0.00034 0.00000 0.00061 0.00060 -1.06461 D25 -3.08178 -0.00041 0.00000 0.00005 0.00003 -3.08175 D26 2.92652 -0.00066 0.00000 -0.00831 -0.00826 2.91826 D27 0.74404 0.00020 0.00000 0.00641 0.00642 0.75046 D28 -1.27254 0.00013 0.00000 0.00584 0.00585 -1.26669 D29 1.20363 -0.00175 0.00000 -0.01797 -0.01812 1.18551 D30 -1.87846 0.00073 0.00000 0.06657 0.06628 -1.81217 D31 2.94585 0.00012 0.00000 0.01156 0.01149 2.95734 D32 -0.13623 0.00259 0.00000 0.09610 0.09589 -0.04034 D33 -0.52723 -0.00061 0.00000 -0.05682 -0.05679 -0.58402 D34 2.67387 0.00187 0.00000 0.02772 0.02761 2.70148 D35 -0.91829 -0.00367 0.00000 -0.02344 -0.02377 -0.94206 D36 1.30921 -0.00293 0.00000 -0.02667 -0.02687 1.28234 D37 -2.87596 -0.00355 0.00000 -0.02273 -0.02281 -2.89876 D38 -3.03368 -0.00128 0.00000 -0.02086 -0.02094 -3.05462 D39 -0.80618 -0.00054 0.00000 -0.02409 -0.02405 -0.83023 D40 1.29184 -0.00116 0.00000 -0.02015 -0.01998 1.27185 D41 1.19571 -0.00072 0.00000 -0.02270 -0.02286 1.17285 D42 -2.85998 0.00002 0.00000 -0.02594 -0.02596 -2.88594 D43 -0.76196 -0.00060 0.00000 -0.02200 -0.02190 -0.78386 D44 2.64596 0.00181 0.00000 0.04694 0.04690 2.69286 D45 -1.63270 0.00148 0.00000 0.05001 0.04997 -1.58273 D46 0.48783 0.00241 0.00000 0.04683 0.04679 0.53462 D47 0.94511 0.00037 0.00000 0.01721 0.01722 0.96233 D48 2.94964 0.00004 0.00000 0.02027 0.02029 2.96993 D49 -1.21302 0.00097 0.00000 0.01710 0.01711 -1.19591 D50 -0.81434 0.00061 0.00000 -0.01885 -0.01879 -0.83313 D51 1.19018 0.00028 0.00000 -0.01579 -0.01572 1.17447 D52 -2.97247 0.00121 0.00000 -0.01896 -0.01890 -2.99137 D53 -0.12025 -0.00134 0.00000 0.01178 0.01186 -0.10839 D54 -1.89251 -0.00094 0.00000 0.00597 0.00605 -1.88647 D55 1.80158 -0.00172 0.00000 -0.00301 -0.00293 1.79865 D56 1.62960 0.00076 0.00000 0.06461 0.06461 1.69421 D57 -0.14266 0.00116 0.00000 0.05880 0.05879 -0.08387 D58 -2.73176 0.00038 0.00000 0.04982 0.04982 -2.68194 D59 -1.95681 0.00110 0.00000 0.03959 0.03969 -1.91712 D60 2.55411 0.00150 0.00000 0.03378 0.03388 2.58799 D61 -0.03498 0.00072 0.00000 0.02480 0.02490 -0.01008 D62 -1.92400 0.00012 0.00000 0.00361 0.00359 -1.92041 D63 1.26746 -0.00081 0.00000 -0.03857 -0.03830 1.22916 D64 2.74884 0.00030 0.00000 -0.04122 -0.04130 2.70753 D65 -0.34289 -0.00064 0.00000 -0.08340 -0.08320 -0.42609 D66 0.02721 -0.00016 0.00000 -0.01608 -0.01611 0.01110 D67 -3.06451 -0.00109 0.00000 -0.05825 -0.05800 -3.12252 D68 1.98576 0.00114 0.00000 -0.01332 -0.01346 1.97230 D69 -1.17299 0.00168 0.00000 -0.00163 -0.00152 -1.17451 D70 0.03206 -0.00098 0.00000 -0.02618 -0.02614 0.00592 D71 -3.12668 -0.00044 0.00000 -0.01449 -0.01420 -3.14089 D72 -2.60085 -0.00203 0.00000 -0.02981 -0.02992 -2.63077 D73 0.52358 -0.00149 0.00000 -0.01812 -0.01798 0.50561 D74 0.05202 0.00069 0.00000 -0.00390 -0.00385 0.04817 D75 2.23760 -0.00031 0.00000 -0.02068 -0.02064 2.21696 D76 -2.00701 -0.00012 0.00000 -0.02113 -0.02107 -2.02808 D77 -2.10561 0.00021 0.00000 -0.00671 -0.00669 -2.11229 D78 0.07998 -0.00079 0.00000 -0.02349 -0.02348 0.05650 D79 2.11855 -0.00059 0.00000 -0.02394 -0.02391 2.09465 D80 2.16078 0.00050 0.00000 -0.01048 -0.01047 2.15031 D81 -1.93682 -0.00050 0.00000 -0.02726 -0.02726 -1.96408 D82 0.10175 -0.00030 0.00000 -0.02771 -0.02769 0.07406 D83 -0.00703 -0.00039 0.00000 -0.00027 -0.00030 -0.00733 D84 3.09619 0.00019 0.00000 0.03082 0.03172 3.12790 D85 -0.01505 0.00091 0.00000 0.01607 0.01607 0.00102 D86 3.14104 0.00029 0.00000 0.00488 0.00560 -3.13655 Item Value Threshold Converged? Maximum Force 0.029932 0.000450 NO RMS Force 0.003116 0.000300 NO Maximum Displacement 0.113480 0.001800 NO RMS Displacement 0.024928 0.001200 NO Predicted change in Energy=-3.116137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.179517 -0.737821 -0.758153 2 6 0 -1.254288 -1.354338 0.101089 3 6 0 -1.337082 1.355417 0.045682 4 6 0 -2.212030 0.656517 -0.780175 5 1 0 -2.753545 -1.323661 -1.489484 6 1 0 -2.817059 1.185372 -1.531261 7 6 0 0.402648 -0.675592 -1.117631 8 1 0 0.033457 -1.265738 -1.959410 9 6 0 0.423162 0.736655 -1.048543 10 1 0 0.142321 1.420003 -1.853687 11 1 0 -1.216757 2.444923 -0.074683 12 1 0 -1.045014 -2.433677 0.027707 13 6 0 -0.955833 0.798379 1.375711 14 1 0 0.048014 1.195778 1.688951 15 1 0 -1.689795 1.186378 2.135971 16 6 0 -0.946015 -0.722869 1.412600 17 1 0 0.041373 -1.094000 1.800191 18 1 0 -1.732792 -1.077148 2.137020 19 6 0 1.495400 -1.176487 -0.245342 20 6 0 1.525736 1.101568 -0.117584 21 8 0 2.147859 -0.077185 0.346430 22 8 0 1.922403 -2.283807 0.040271 23 8 0 1.997638 2.141356 0.314194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405147 0.000000 3 C 2.395306 2.711585 0.000000 4 C 1.394891 2.395294 1.391414 0.000000 5 H 1.098891 2.186009 3.397140 2.171972 0.000000 6 H 2.168600 3.399551 2.169331 1.099945 2.510184 7 C 2.607810 2.165966 2.916325 2.953800 3.243428 8 H 2.572735 2.431417 3.573404 3.182431 2.826935 9 C 3.005386 2.916804 2.163019 2.650034 3.811928 10 H 3.353704 3.669963 2.408402 2.697834 4.005792 11 H 3.394686 3.803510 1.102719 2.164874 4.308782 12 H 2.186458 1.101886 3.800376 3.400573 2.540291 13 C 2.900118 2.519509 1.491516 2.499199 3.993014 14 H 3.832625 3.274200 2.155066 3.390455 4.929377 15 H 3.509747 3.284151 2.126568 3.009549 4.536054 16 C 2.496782 1.487900 2.518069 2.883360 3.471341 17 H 3.406514 2.152547 3.313319 3.847131 4.322762 18 H 2.949022 2.109695 3.232283 3.427140 3.775478 19 C 3.736364 2.777126 3.810274 4.170251 4.429795 20 C 4.185998 3.715888 2.878684 3.822040 5.106475 21 O 4.514723 3.642240 3.779895 4.562476 5.380338 22 O 4.455704 3.310435 4.885511 5.139277 5.012636 23 O 5.185384 4.779154 3.436591 4.596052 6.150881 6 7 8 9 10 6 H 0.000000 7 C 3.741763 0.000000 8 H 3.783740 1.092321 0.000000 9 C 3.306569 1.414085 2.234083 0.000000 10 H 2.986124 2.236307 2.690025 1.092745 0.000000 11 H 2.503808 3.667128 4.345599 2.560453 2.462196 12 H 4.320652 2.549193 2.544762 3.655798 4.449748 13 C 3.473386 3.199189 4.045034 2.789703 3.467184 14 H 4.310281 3.391857 4.401114 2.800965 3.550979 15 H 3.836576 4.293155 5.074901 3.848113 4.396430 16 C 3.975992 2.867612 3.553100 3.172079 4.055244 17 H 4.946184 2.969726 3.763530 3.407690 4.436353 18 H 4.444200 3.913324 4.464968 4.252744 5.067302 19 C 5.082251 1.485224 2.254612 2.335582 3.340563 20 C 4.567863 2.328029 3.350128 1.488461 2.242608 21 O 5.456206 2.355276 3.346677 2.362809 3.332307 22 O 6.080083 2.497348 2.933139 3.543506 4.524818 23 O 5.244131 3.539677 4.542639 2.511814 2.943171 11 12 13 14 15 11 H 0.000000 12 H 4.882695 0.000000 13 C 2.209713 3.503034 0.000000 14 H 2.504080 4.138524 1.124169 0.000000 15 H 2.587410 4.238552 1.125718 1.794407 0.000000 16 C 3.510017 2.203314 1.521727 2.178456 2.172948 17 H 4.197859 2.473190 2.180757 2.292488 2.882675 18 H 4.190812 2.600463 2.168146 2.922025 2.263935 19 C 4.527641 2.847593 3.540685 3.385861 4.625933 20 C 3.054130 4.373536 2.912050 2.335831 3.927511 21 O 4.225992 3.981089 3.385105 2.798597 4.418896 22 O 5.677009 2.971226 4.423518 4.282405 5.429744 23 O 3.252032 5.501885 3.413707 2.566147 4.222324 16 17 18 19 20 16 C 0.000000 17 H 1.123787 0.000000 18 H 1.126639 1.805934 0.000000 19 C 2.985808 2.511017 4.013321 0.000000 20 C 3.432140 3.271348 4.521952 2.281837 0.000000 21 O 3.335518 2.754019 4.389259 1.408673 1.411313 22 O 3.542264 2.837470 4.383245 1.220682 3.412188 23 O 4.251515 4.062351 5.253340 3.401971 1.220772 21 22 23 21 O 0.000000 22 O 2.239139 0.000000 23 O 2.223856 4.434272 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265080 0.829794 -0.604926 2 6 0 1.286677 1.361712 0.251946 3 6 0 1.451527 -1.334857 0.019499 4 6 0 2.339556 -0.558468 -0.718510 5 1 0 2.851932 1.479011 -1.269519 6 1 0 2.991040 -1.018809 -1.475830 7 6 0 -0.296672 0.723601 -1.081182 8 1 0 0.090145 1.379180 -1.864607 9 6 0 -0.278468 -0.690122 -1.107481 10 1 0 0.056088 -1.309478 -1.943281 11 1 0 1.368535 -2.416475 -0.178501 12 1 0 1.048978 2.437605 0.241619 13 6 0 0.998282 -0.879809 1.365649 14 1 0 -0.005739 -1.324088 1.607129 15 1 0 1.710641 -1.298951 2.129917 16 6 0 0.942105 0.634617 1.503525 17 1 0 -0.071254 0.952205 1.871139 18 1 0 1.686853 0.959614 2.283937 19 6 0 -1.439521 1.134872 -0.226404 20 6 0 -1.408093 -1.146600 -0.252442 21 8 0 -2.083687 -0.019038 0.261349 22 8 0 -1.910625 2.208494 0.113388 23 8 0 -1.866947 -2.225489 0.087757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210689 0.8802931 0.6748844 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 470.5391374856 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.004825 0.003366 0.007202 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495723469970E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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 0.004708312 -0.002620167 0.006779992 2 6 -0.004103869 0.003976222 -0.008872186 3 6 0.006770018 0.001383655 0.003147088 4 6 -0.005272001 -0.003079984 -0.002009896 5 1 0.000964943 -0.000293285 -0.000112904 6 1 0.000470565 -0.000025962 -0.000402446 7 6 -0.003907837 0.001199247 0.002365586 8 1 0.001548332 -0.000347292 -0.000445638 9 6 -0.000282719 -0.000426488 -0.000467007 10 1 -0.000452150 -0.000119340 -0.000211139 11 1 0.000257320 -0.000156451 0.000663949 12 1 -0.001053092 -0.000194535 -0.000471283 13 6 -0.000642577 0.000751801 -0.000378658 14 1 -0.000434356 0.000345057 0.000786522 15 1 -0.000716535 -0.000394422 -0.000486297 16 6 -0.000393272 0.000440182 0.000322117 17 1 0.000246893 0.000296664 -0.000425105 18 1 0.000605686 -0.000185886 0.000612287 19 6 0.000710564 0.000590068 -0.000743026 20 6 0.002491416 -0.000791737 0.000396573 21 8 -0.000618531 -0.001961476 0.000422478 22 8 0.000416896 0.000417543 0.000923638 23 8 -0.001314008 0.001196585 -0.001394645 ------------------------------------------------------------------- Cartesian Forces: Max 0.008872186 RMS 0.002213404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008284250 RMS 0.000962226 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 12 13 15 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05660 0.00168 0.00294 0.00991 0.01127 Eigenvalues --- 0.01193 0.01380 0.01483 0.01981 0.02055 Eigenvalues --- 0.02544 0.02741 0.02886 0.03303 0.03420 Eigenvalues --- 0.03536 0.03667 0.03827 0.03868 0.03942 Eigenvalues --- 0.04092 0.04823 0.05031 0.05870 0.06459 Eigenvalues --- 0.06593 0.06916 0.07007 0.07356 0.08142 Eigenvalues --- 0.08835 0.09077 0.10006 0.10230 0.10348 Eigenvalues --- 0.11282 0.12077 0.13113 0.18526 0.24788 Eigenvalues --- 0.28064 0.28784 0.30312 0.31965 0.32129 Eigenvalues --- 0.32224 0.32254 0.32902 0.33403 0.34549 Eigenvalues --- 0.34562 0.35127 0.36380 0.36655 0.36842 Eigenvalues --- 0.38466 0.40295 0.45204 0.58463 0.67656 Eigenvalues --- 1.12296 1.12790 1.20064 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D65 D60 1 -0.54634 -0.52756 0.17174 -0.15941 -0.14911 D3 D33 D20 D73 D46 1 0.13414 -0.12808 -0.12539 0.12476 0.12448 RFO step: Lambda0=8.337162726D-05 Lambda=-2.24517032D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05851109 RMS(Int)= 0.00147132 Iteration 2 RMS(Cart)= 0.00188687 RMS(Int)= 0.00047829 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00047829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65534 -0.00828 0.00000 -0.04258 -0.04272 2.61263 R2 2.63596 -0.00066 0.00000 0.00930 0.00953 2.64549 R3 2.07660 -0.00027 0.00000 0.00145 0.00145 2.07806 R4 4.09308 -0.00138 0.00000 0.04541 0.04527 4.13835 R5 2.08226 0.00002 0.00000 0.00105 0.00105 2.08332 R6 2.81172 0.00143 0.00000 0.00778 0.00794 2.81966 R7 2.62939 0.00459 0.00000 0.01753 0.01789 2.64728 R8 4.08751 -0.00049 0.00000 0.05201 0.05195 4.13947 R9 2.08384 -0.00020 0.00000 -0.00144 -0.00144 2.08239 R10 2.81856 -0.00170 0.00000 -0.00812 -0.00819 2.81036 R11 2.07859 0.00000 0.00000 -0.00154 -0.00154 2.07705 R12 2.06419 0.00001 0.00000 0.00004 0.00004 2.06423 R13 2.67223 -0.00123 0.00000 -0.02079 -0.02102 2.65121 R14 2.80667 0.00113 0.00000 0.01286 0.01282 2.81948 R15 2.06499 0.00020 0.00000 -0.00028 -0.00028 2.06471 R16 2.81278 -0.00025 0.00000 0.00083 0.00094 2.81372 R17 2.12437 -0.00005 0.00000 -0.00099 -0.00099 2.12338 R18 2.12730 0.00000 0.00000 0.00116 0.00116 2.12845 R19 2.87565 -0.00030 0.00000 0.00241 0.00251 2.87816 R20 2.12365 -0.00003 0.00000 0.00043 0.00043 2.12408 R21 2.12904 0.00003 0.00000 -0.00140 -0.00140 2.12764 R22 2.66201 -0.00072 0.00000 0.00121 0.00107 2.66308 R23 2.30675 -0.00002 0.00000 -0.00079 -0.00079 2.30596 R24 2.66700 0.00051 0.00000 -0.00519 -0.00523 2.66177 R25 2.30692 0.00002 0.00000 -0.00105 -0.00105 2.30588 A1 2.05283 0.00149 0.00000 0.01118 0.01070 2.06353 A2 2.11415 -0.00140 0.00000 -0.01260 -0.01283 2.10133 A3 2.10624 -0.00014 0.00000 -0.00486 -0.00516 2.10108 A4 1.59295 0.00082 0.00000 0.02011 0.01979 1.61274 A5 2.11077 -0.00065 0.00000 -0.00298 -0.00300 2.10777 A6 2.08199 0.00029 0.00000 0.01034 0.01052 2.09251 A7 1.69531 -0.00003 0.00000 0.00454 0.00509 1.70040 A8 1.77672 -0.00036 0.00000 -0.03484 -0.03529 1.74144 A9 2.02091 0.00017 0.00000 -0.00364 -0.00378 2.01714 A10 1.63863 -0.00078 0.00000 -0.01664 -0.01648 1.62215 A11 2.09452 0.00075 0.00000 0.00101 0.00077 2.09529 A12 2.09719 -0.00076 0.00000 -0.01306 -0.01291 2.08428 A13 1.70986 0.00004 0.00000 0.01039 0.01093 1.72080 A14 1.70748 0.00122 0.00000 0.03811 0.03725 1.74472 A15 2.02466 -0.00016 0.00000 0.00001 -0.00040 2.02426 A16 2.06925 -0.00114 0.00000 -0.00855 -0.00878 2.06047 A17 2.09927 0.00053 0.00000 0.00281 0.00203 2.10129 A18 2.10560 0.00052 0.00000 -0.00194 -0.00261 2.10299 A19 1.57655 -0.00050 0.00000 -0.00324 -0.00217 1.57437 A20 1.87189 0.00044 0.00000 0.00970 0.00775 1.87965 A21 1.69783 0.00071 0.00000 0.02503 0.02568 1.72351 A22 2.19213 0.00027 0.00000 0.01414 0.01386 2.20599 A23 2.11656 -0.00002 0.00000 -0.01995 -0.02026 2.09629 A24 1.87281 -0.00050 0.00000 -0.00906 -0.00883 1.86399 A25 1.87402 -0.00028 0.00000 -0.00271 -0.00471 1.86932 A26 1.55549 0.00065 0.00000 -0.00218 -0.00139 1.55410 A27 1.78880 -0.00037 0.00000 -0.05230 -0.05110 1.73769 A28 2.19544 -0.00037 0.00000 0.00837 0.00824 2.20369 A29 1.86100 0.00054 0.00000 0.01211 0.01178 1.87278 A30 2.09197 -0.00024 0.00000 0.00855 0.00748 2.09946 A31 1.92272 0.00021 0.00000 0.00659 0.00678 1.92950 A32 1.88268 0.00039 0.00000 -0.01111 -0.01087 1.87181 A33 1.97863 -0.00096 0.00000 0.00071 -0.00005 1.97858 A34 1.84646 -0.00014 0.00000 0.00899 0.00891 1.85537 A35 1.91865 0.00040 0.00000 0.00090 0.00088 1.91952 A36 1.90964 0.00015 0.00000 -0.00584 -0.00544 1.90420 A37 1.98402 0.00053 0.00000 0.00116 0.00068 1.98470 A38 1.92398 0.00014 0.00000 -0.00168 -0.00146 1.92253 A39 1.86358 -0.00025 0.00000 0.01052 0.01058 1.87416 A40 1.92216 -0.00055 0.00000 -0.00351 -0.00368 1.91847 A41 1.90227 0.00011 0.00000 0.00184 0.00224 1.90451 A42 1.86290 0.00000 0.00000 -0.00850 -0.00857 1.85433 A43 1.90109 0.00038 0.00000 0.00334 0.00320 1.90428 A44 2.34720 0.00098 0.00000 0.01000 0.01002 2.35722 A45 2.03487 -0.00135 0.00000 -0.01323 -0.01323 2.02164 A46 1.90435 0.00001 0.00000 -0.00273 -0.00260 1.90175 A47 2.36939 -0.00259 0.00000 -0.03160 -0.03167 2.33772 A48 2.00943 0.00258 0.00000 0.03431 0.03425 2.04368 A49 1.88546 -0.00043 0.00000 -0.00354 -0.00366 1.88181 D1 -1.20777 0.00018 0.00000 0.00011 0.00074 -1.20703 D2 -2.93734 -0.00020 0.00000 -0.01714 -0.01693 -2.95427 D3 0.61254 0.00029 0.00000 -0.02679 -0.02678 0.58575 D4 1.78362 -0.00019 0.00000 -0.04720 -0.04673 1.73688 D5 0.05404 -0.00057 0.00000 -0.06445 -0.06440 -0.01036 D6 -2.67926 -0.00008 0.00000 -0.07409 -0.07426 -2.75352 D7 -0.00340 0.00004 0.00000 0.01922 0.01915 0.01575 D8 2.99482 -0.00054 0.00000 -0.04123 -0.04160 2.95322 D9 -2.99550 0.00052 0.00000 0.06701 0.06731 -2.92819 D10 0.00272 -0.00007 0.00000 0.00656 0.00656 0.00928 D11 -1.09619 0.00004 0.00000 -0.09760 -0.09780 -1.19398 D12 1.13236 0.00023 0.00000 -0.08128 -0.08176 1.05060 D13 3.06463 0.00008 0.00000 -0.07906 -0.07920 2.98542 D14 1.02266 -0.00049 0.00000 -0.09693 -0.09690 0.92576 D15 -3.03198 -0.00030 0.00000 -0.08061 -0.08086 -3.11284 D16 -1.09971 -0.00045 0.00000 -0.07839 -0.07831 -1.17802 D17 3.08737 -0.00041 0.00000 -0.10825 -0.10809 2.97928 D18 -0.96727 -0.00022 0.00000 -0.09193 -0.09205 -1.05932 D19 0.96500 -0.00037 0.00000 -0.08971 -0.08949 0.87550 D20 -0.61121 -0.00071 0.00000 0.04296 0.04284 -0.56837 D21 -2.77901 -0.00049 0.00000 0.04805 0.04833 -2.73068 D22 1.48703 -0.00042 0.00000 0.05313 0.05337 1.54039 D23 1.10320 0.00013 0.00000 0.04897 0.04791 1.15111 D24 -1.06461 0.00035 0.00000 0.05406 0.05340 -1.01120 D25 -3.08175 0.00041 0.00000 0.05915 0.05844 -3.02332 D26 2.91826 -0.00005 0.00000 0.03386 0.03352 2.95178 D27 0.75046 0.00017 0.00000 0.03895 0.03901 0.78947 D28 -1.26669 0.00023 0.00000 0.04403 0.04405 -1.22264 D29 1.18551 -0.00003 0.00000 0.00366 0.00283 1.18833 D30 -1.81217 0.00056 0.00000 0.06394 0.06324 -1.74893 D31 2.95734 -0.00032 0.00000 0.00597 0.00582 2.96315 D32 -0.04034 0.00027 0.00000 0.06625 0.06624 0.02589 D33 -0.58402 -0.00085 0.00000 -0.02846 -0.02838 -0.61240 D34 2.70148 -0.00026 0.00000 0.03182 0.03204 2.73352 D35 -0.94206 0.00059 0.00000 -0.07977 -0.07973 -1.02179 D36 1.28234 0.00038 0.00000 -0.07224 -0.07247 1.20987 D37 -2.89876 0.00024 0.00000 -0.06985 -0.07003 -2.96880 D38 -3.05462 -0.00002 0.00000 -0.07910 -0.07885 -3.13347 D39 -0.83023 -0.00023 0.00000 -0.07157 -0.07159 -0.90181 D40 1.27185 -0.00037 0.00000 -0.06918 -0.06915 1.20271 D41 1.17285 -0.00015 0.00000 -0.09029 -0.09048 1.08237 D42 -2.88594 -0.00036 0.00000 -0.08276 -0.08323 -2.96916 D43 -0.78386 -0.00049 0.00000 -0.08036 -0.08079 -0.86464 D44 2.69286 0.00015 0.00000 0.05007 0.04977 2.74262 D45 -1.58273 0.00031 0.00000 0.05806 0.05784 -1.52489 D46 0.53462 0.00016 0.00000 0.04334 0.04344 0.57806 D47 0.96233 0.00050 0.00000 0.04947 0.04990 1.01223 D48 2.96993 0.00066 0.00000 0.05746 0.05797 3.02790 D49 -1.19591 0.00052 0.00000 0.04274 0.04357 -1.15234 D50 -0.83313 -0.00015 0.00000 0.01734 0.01733 -0.81581 D51 1.17447 0.00000 0.00000 0.02533 0.02540 1.19987 D52 -2.99137 -0.00014 0.00000 0.01061 0.01100 -2.98037 D53 -0.10839 0.00117 0.00000 0.09940 0.09898 -0.00941 D54 -1.88647 0.00071 0.00000 0.10051 0.10075 -1.78571 D55 1.79865 0.00087 0.00000 0.04438 0.04435 1.84300 D56 1.69421 0.00099 0.00000 0.10987 0.10939 1.80359 D57 -0.08387 0.00053 0.00000 0.11098 0.11116 0.02729 D58 -2.68194 0.00069 0.00000 0.05485 0.05476 -2.62718 D59 -1.91712 0.00040 0.00000 0.07112 0.07067 -1.84646 D60 2.58799 -0.00006 0.00000 0.07223 0.07244 2.66042 D61 -0.01008 0.00010 0.00000 0.01610 0.01604 0.00595 D62 -1.92041 -0.00047 0.00000 -0.02368 -0.02211 -1.94251 D63 1.22916 -0.00056 0.00000 -0.04142 -0.04029 1.18887 D64 2.70753 -0.00030 0.00000 -0.03179 -0.03123 2.67630 D65 -0.42609 -0.00040 0.00000 -0.04953 -0.04941 -0.47550 D66 0.01110 0.00015 0.00000 -0.00599 -0.00627 0.00484 D67 -3.12252 0.00005 0.00000 -0.02372 -0.02445 3.13622 D68 1.97230 -0.00057 0.00000 -0.04148 -0.04292 1.92937 D69 -1.17451 -0.00033 0.00000 -0.04584 -0.04702 -1.22154 D70 0.00592 -0.00031 0.00000 -0.02114 -0.02084 -0.01491 D71 -3.14089 -0.00007 0.00000 -0.02550 -0.02493 3.11736 D72 -2.63077 -0.00009 0.00000 -0.07311 -0.07337 -2.70414 D73 0.50561 0.00015 0.00000 -0.07746 -0.07746 0.42814 D74 0.04817 -0.00053 0.00000 -0.05283 -0.05295 -0.00478 D75 2.21696 -0.00038 0.00000 -0.05693 -0.05723 2.15973 D76 -2.02808 -0.00063 0.00000 -0.06814 -0.06836 -2.09643 D77 -2.11229 -0.00042 0.00000 -0.06267 -0.06248 -2.17477 D78 0.05650 -0.00026 0.00000 -0.06677 -0.06676 -0.01027 D79 2.09465 -0.00052 0.00000 -0.07797 -0.07789 2.01676 D80 2.15031 -0.00056 0.00000 -0.07067 -0.07059 2.07972 D81 -1.96408 -0.00040 0.00000 -0.07477 -0.07488 -2.03896 D82 0.07406 -0.00066 0.00000 -0.08597 -0.08600 -0.01194 D83 -0.00733 -0.00034 0.00000 -0.00740 -0.00684 -0.01417 D84 3.12790 -0.00026 0.00000 0.00686 0.00754 3.13544 D85 0.00102 0.00041 0.00000 0.01754 0.01683 0.01785 D86 -3.13655 0.00024 0.00000 0.02110 0.02034 -3.11621 Item Value Threshold Converged? Maximum Force 0.008284 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.298744 0.001800 NO RMS Displacement 0.058580 0.001200 NO Predicted change in Energy=-1.459274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.200031 -0.706113 -0.755020 2 6 0 -1.307245 -1.355344 0.077359 3 6 0 -1.300846 1.357586 0.081441 4 6 0 -2.210391 0.693777 -0.751956 5 1 0 -2.746471 -1.264665 -1.528760 6 1 0 -2.771871 1.247431 -1.517651 7 6 0 0.415107 -0.697552 -1.104409 8 1 0 0.097895 -1.338032 -1.930468 9 6 0 0.427284 0.705330 -1.096042 10 1 0 0.098345 1.359305 -1.907145 11 1 0 -1.161326 2.446774 -0.010792 12 1 0 -1.137196 -2.440680 -0.014883 13 6 0 -0.951957 0.765433 1.400279 14 1 0 0.043300 1.148791 1.753934 15 1 0 -1.714493 1.132653 2.143451 16 6 0 -0.951882 -0.757620 1.397515 17 1 0 0.047694 -1.141162 1.739786 18 1 0 -1.705096 -1.127814 2.148026 19 6 0 1.503690 -1.143701 -0.186790 20 6 0 1.523720 1.133237 -0.184055 21 8 0 2.141483 -0.010977 0.357377 22 8 0 1.933226 -2.224497 0.182561 23 8 0 1.967350 2.217863 0.156105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382542 0.000000 3 C 2.401469 2.712940 0.000000 4 C 1.399932 2.387955 1.400879 0.000000 5 H 1.099659 2.158521 3.399820 2.174006 0.000000 6 H 2.173693 3.385797 2.175579 1.099128 2.512249 7 C 2.638388 2.189923 2.928195 2.992200 3.239949 8 H 2.657341 2.450732 3.642885 3.293224 2.873530 9 C 3.001875 2.937999 2.190511 2.660048 3.760432 10 H 3.297859 3.644620 2.431504 2.666018 3.888621 11 H 3.401982 3.805938 1.101954 2.173214 4.311808 12 H 2.164750 1.102443 3.803010 3.394090 2.502919 13 C 2.892828 2.524687 1.487180 2.494174 3.990094 14 H 3.842923 3.302358 2.155820 3.400830 4.937983 15 H 3.466691 3.259558 2.115085 2.970170 4.505247 16 C 2.488761 1.492102 2.515537 2.882815 3.469975 17 H 3.386088 2.155318 3.288224 3.830761 4.301860 18 H 2.974974 2.120783 3.257516 3.461707 3.823866 19 C 3.772521 2.831240 3.767467 4.182121 4.458630 20 C 4.192318 3.778324 2.845873 3.802528 5.078651 21 O 4.535348 3.712069 3.714665 4.545998 5.387146 22 O 4.502039 3.356657 4.827086 5.153562 5.074392 23 O 5.171736 4.847369 3.380349 4.538825 6.098105 6 7 8 9 10 6 H 0.000000 7 C 3.756402 0.000000 8 H 3.884662 1.092342 0.000000 9 C 3.272036 1.402960 2.231612 0.000000 10 H 2.898683 2.230557 2.697438 1.092599 0.000000 11 H 2.510558 3.683467 4.426686 2.595010 2.522997 12 H 4.304955 2.575890 2.531946 3.676124 4.421211 13 C 3.472568 3.206657 4.076841 2.852637 3.520635 14 H 4.317197 3.423061 4.445457 2.909719 3.667540 15 H 3.812465 4.293419 5.097632 3.906934 4.443544 16 C 3.978791 2.851647 3.537567 3.203147 4.062650 17 H 4.926075 2.901936 3.675873 3.405224 4.422105 18 H 4.496331 3.906242 4.464200 4.293186 5.087492 19 C 5.076330 1.492007 2.248207 2.324716 3.346589 20 C 4.499291 2.329777 3.345162 1.488958 2.247630 21 O 5.407436 2.364017 3.342388 2.358813 3.343672 22 O 6.089576 2.508493 2.935838 3.533634 4.536220 23 O 5.118928 3.535251 4.526924 2.495483 2.913298 11 12 13 14 15 11 H 0.000000 12 H 4.887516 0.000000 13 C 2.204964 3.509439 0.000000 14 H 2.500029 4.172120 1.123642 0.000000 15 H 2.583345 4.214308 1.126329 1.800506 0.000000 16 C 3.506471 2.204972 1.523056 2.179868 2.170514 17 H 4.171276 2.484265 2.179374 2.290001 2.904907 18 H 4.211160 2.593126 2.170422 2.897435 2.260492 19 C 4.474908 2.947199 3.491960 3.339861 4.579139 20 C 2.994140 4.458921 2.962156 2.438788 3.987895 21 O 4.133357 4.097776 3.355566 2.774492 4.400739 22 O 5.606640 3.084349 4.329757 4.173739 5.331172 23 O 3.141476 5.600845 3.489968 2.719916 4.322406 16 17 18 19 20 16 C 0.000000 17 H 1.124014 0.000000 18 H 1.125896 1.799752 0.000000 19 C 2.947697 2.414877 3.968366 0.000000 20 C 3.493610 3.324562 4.579979 2.277028 0.000000 21 O 3.347876 2.751786 4.387473 1.409242 1.408547 22 O 3.457121 2.674658 4.278218 1.220262 3.402422 23 O 4.349312 4.180452 5.352398 3.410670 1.220217 21 22 23 21 O 0.000000 22 O 2.230157 0.000000 23 O 2.244673 4.442569 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305317 0.689225 -0.670187 2 6 0 1.386395 1.346178 0.126944 3 6 0 1.364193 -1.366645 0.138971 4 6 0 2.307477 -0.710684 -0.662523 5 1 0 2.882954 1.242178 -1.425057 6 1 0 2.893431 -1.269972 -1.405448 7 6 0 -0.295270 0.694332 -1.115177 8 1 0 0.055687 1.330340 -1.930980 9 6 0 -0.315842 -0.708424 -1.103031 10 1 0 0.038814 -1.366863 -1.899554 11 1 0 1.221861 -2.455318 0.044971 12 1 0 1.226107 2.432156 0.025258 13 6 0 0.970640 -0.768277 1.442341 14 1 0 -0.039103 -1.144855 1.760431 15 1 0 1.703303 -1.137406 2.214071 16 6 0 0.979458 0.754736 1.434983 17 1 0 -0.029757 1.145029 1.739224 18 1 0 1.706791 1.123082 2.211481 19 6 0 -1.414149 1.149590 -0.239429 20 6 0 -1.447408 -1.127178 -0.230562 21 8 0 -2.077979 0.022253 0.284407 22 8 0 -1.850684 2.233984 0.110668 23 8 0 -1.909456 -2.208173 0.096377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2166477 0.8787778 0.6746816 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 470.2488408331 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999590 0.024879 -0.002299 0.013963 Ang= 3.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500997482053E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 -0.002520062 0.002637286 -0.005545901 2 6 0.001692923 -0.004456239 0.009322240 3 6 -0.013628682 -0.003480942 -0.004512020 4 6 0.009911810 0.007128568 0.004069487 5 1 -0.001530198 0.000539912 0.000037055 6 1 -0.000695728 -0.000095875 0.000512511 7 6 0.007049620 -0.000822435 -0.000632106 8 1 -0.001779359 -0.000195961 0.001029606 9 6 0.000672938 0.000365585 -0.002747112 10 1 -0.000771081 0.000167921 0.000551349 11 1 0.001494830 -0.000418941 -0.000748855 12 1 0.000530339 0.000037561 -0.000263203 13 6 0.000821267 -0.001818507 -0.000012981 14 1 0.000223537 0.000159787 -0.000352625 15 1 0.000057031 0.000054321 0.000077514 16 6 0.000893037 -0.000273935 -0.000843988 17 1 -0.000003308 -0.000060509 0.000000259 18 1 -0.000151421 -0.000116291 -0.000235411 19 6 -0.002187869 -0.000718317 0.000303901 20 6 -0.002455760 0.000762309 -0.000834519 21 8 0.000780808 0.002445361 0.000205157 22 8 0.000050466 -0.000618992 -0.000826925 23 8 0.001544859 -0.001221665 0.001446568 ------------------------------------------------------------------- Cartesian Forces: Max 0.013628682 RMS 0.003046950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010286182 RMS 0.001242939 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 7 8 9 10 11 12 13 15 16 17 18 19 20 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 --- -0.04716 0.00184 0.00328 0.00437 0.01141 Eigenvalues --- 0.01281 0.01437 0.01534 0.02002 0.02066 Eigenvalues --- 0.02555 0.02722 0.03008 0.03297 0.03416 Eigenvalues --- 0.03530 0.03767 0.03831 0.03871 0.03952 Eigenvalues --- 0.04076 0.04823 0.05066 0.05873 0.06480 Eigenvalues --- 0.06581 0.06871 0.07030 0.07333 0.08179 Eigenvalues --- 0.08819 0.09107 0.09968 0.10069 0.10350 Eigenvalues --- 0.11276 0.12114 0.13182 0.18551 0.24745 Eigenvalues --- 0.28100 0.28859 0.31151 0.32121 0.32196 Eigenvalues --- 0.32249 0.32484 0.32904 0.33545 0.34540 Eigenvalues --- 0.34563 0.35542 0.36389 0.36688 0.36912 Eigenvalues --- 0.38970 0.41067 0.45280 0.58404 0.67681 Eigenvalues --- 1.12260 1.12789 1.19903 Eigenvectors required to have negative eigenvalues: R8 R4 D73 D60 D72 1 0.53372 0.52550 -0.18903 0.18579 -0.14814 D58 D3 D65 D20 D6 1 -0.14616 -0.14397 0.13209 0.13069 -0.12623 RFO step: Lambda0=2.729176131D-04 Lambda=-9.08412629D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01002516 RMS(Int)= 0.00009980 Iteration 2 RMS(Cart)= 0.00009764 RMS(Int)= 0.00003262 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61263 0.00711 0.00000 0.02313 0.02312 2.63574 R2 2.64549 0.00151 0.00000 -0.00571 -0.00570 2.63978 R3 2.07806 0.00046 0.00000 -0.00014 -0.00014 2.07792 R4 4.13835 0.00188 0.00000 -0.04164 -0.04161 4.09674 R5 2.08332 0.00007 0.00000 -0.00032 -0.00032 2.08300 R6 2.81966 -0.00209 0.00000 -0.00448 -0.00451 2.81516 R7 2.64728 -0.01029 0.00000 -0.01706 -0.01704 2.63024 R8 4.13947 0.00140 0.00000 -0.04407 -0.04408 4.09538 R9 2.08239 -0.00016 0.00000 0.00065 0.00065 2.08304 R10 2.81036 0.00162 0.00000 0.00529 0.00529 2.81566 R11 2.07705 -0.00005 0.00000 0.00086 0.00086 2.07791 R12 2.06423 -0.00015 0.00000 0.00050 0.00050 2.06472 R13 2.65121 0.00128 0.00000 0.01434 0.01436 2.66557 R14 2.81948 -0.00175 0.00000 -0.00762 -0.00763 2.81185 R15 2.06471 -0.00008 0.00000 -0.00013 -0.00013 2.06458 R16 2.81372 0.00042 0.00000 -0.00130 -0.00128 2.81244 R17 2.12338 0.00014 0.00000 0.00071 0.00071 2.12408 R18 2.12845 0.00003 0.00000 -0.00029 -0.00029 2.12817 R19 2.87816 -0.00020 0.00000 -0.00238 -0.00241 2.87575 R20 2.12408 0.00002 0.00000 0.00023 0.00023 2.12431 R21 2.12764 -0.00002 0.00000 0.00036 0.00036 2.12799 R22 2.66308 0.00123 0.00000 0.00087 0.00086 2.66394 R23 2.30596 0.00032 0.00000 0.00062 0.00062 2.30659 R24 2.66177 -0.00052 0.00000 0.00230 0.00230 2.66407 R25 2.30588 -0.00012 0.00000 0.00067 0.00067 2.30655 A1 2.06353 -0.00128 0.00000 -0.00178 -0.00182 2.06172 A2 2.10133 0.00176 0.00000 0.00629 0.00623 2.10755 A3 2.10108 -0.00040 0.00000 -0.00098 -0.00107 2.10002 A4 1.61274 -0.00123 0.00000 0.00227 0.00228 1.61502 A5 2.10777 0.00095 0.00000 -0.00440 -0.00441 2.10336 A6 2.09251 -0.00072 0.00000 -0.00420 -0.00421 2.08830 A7 1.70040 -0.00009 0.00000 0.00234 0.00232 1.70272 A8 1.74144 0.00064 0.00000 0.00390 0.00392 1.74536 A9 2.01714 0.00006 0.00000 0.00522 0.00518 2.02232 A10 1.62215 0.00063 0.00000 -0.00233 -0.00232 1.61983 A11 2.09529 -0.00076 0.00000 0.00672 0.00662 2.10191 A12 2.08428 0.00107 0.00000 0.00493 0.00494 2.08921 A13 1.72080 -0.00053 0.00000 -0.01686 -0.01684 1.70396 A14 1.74472 -0.00109 0.00000 -0.00020 -0.00022 1.74450 A15 2.02426 0.00009 0.00000 -0.00337 -0.00350 2.02076 A16 2.06047 0.00148 0.00000 0.00035 0.00028 2.06075 A17 2.10129 -0.00083 0.00000 -0.00117 -0.00134 2.09995 A18 2.10299 -0.00046 0.00000 0.00619 0.00604 2.10903 A19 1.57437 0.00022 0.00000 -0.00346 -0.00353 1.57084 A20 1.87965 -0.00054 0.00000 -0.00375 -0.00376 1.87589 A21 1.72351 -0.00065 0.00000 0.00859 0.00858 1.73209 A22 2.20599 -0.00047 0.00000 -0.00882 -0.00884 2.19715 A23 2.09629 -0.00010 0.00000 0.00522 0.00524 2.10153 A24 1.86399 0.00101 0.00000 0.00374 0.00374 1.86773 A25 1.86932 0.00006 0.00000 0.00494 0.00496 1.87427 A26 1.55410 -0.00092 0.00000 0.00742 0.00742 1.56152 A27 1.73769 0.00063 0.00000 0.00270 0.00270 1.74040 A28 2.20369 0.00081 0.00000 -0.00340 -0.00345 2.20024 A29 1.87278 -0.00096 0.00000 -0.00613 -0.00616 1.86662 A30 2.09946 0.00036 0.00000 0.00224 0.00218 2.10163 A31 1.92950 -0.00034 0.00000 -0.00561 -0.00560 1.92390 A32 1.87181 -0.00065 0.00000 0.00089 0.00087 1.87268 A33 1.97858 0.00129 0.00000 0.00200 0.00201 1.98059 A34 1.85537 0.00025 0.00000 0.00033 0.00033 1.85570 A35 1.91952 -0.00040 0.00000 0.00151 0.00150 1.92102 A36 1.90420 -0.00021 0.00000 0.00086 0.00085 1.90505 A37 1.98470 -0.00097 0.00000 -0.00374 -0.00375 1.98095 A38 1.92253 -0.00008 0.00000 0.00081 0.00081 1.92333 A39 1.87416 0.00047 0.00000 -0.00018 -0.00016 1.87400 A40 1.91847 0.00087 0.00000 0.00160 0.00162 1.92010 A41 1.90451 -0.00013 0.00000 0.00124 0.00122 1.90574 A42 1.85433 -0.00011 0.00000 0.00050 0.00050 1.85483 A43 1.90428 -0.00052 0.00000 -0.00120 -0.00124 1.90304 A44 2.35722 -0.00057 0.00000 -0.00352 -0.00351 2.35371 A45 2.02164 0.00109 0.00000 0.00478 0.00479 2.02644 A46 1.90175 0.00021 0.00000 0.00166 0.00167 1.90342 A47 2.33772 0.00271 0.00000 0.01757 0.01756 2.35528 A48 2.04368 -0.00291 0.00000 -0.01921 -0.01921 2.02447 A49 1.88181 0.00028 0.00000 0.00174 0.00171 1.88351 D1 -1.20703 -0.00028 0.00000 0.00948 0.00947 -1.19756 D2 -2.95427 0.00044 0.00000 0.00600 0.00603 -2.94824 D3 0.58575 -0.00040 0.00000 0.01466 0.01466 0.60042 D4 1.73688 0.00014 0.00000 0.02933 0.02934 1.76622 D5 -0.01036 0.00086 0.00000 0.02585 0.02590 0.01554 D6 -2.75352 0.00002 0.00000 0.03452 0.03453 -2.71899 D7 0.01575 -0.00030 0.00000 -0.01575 -0.01575 0.00001 D8 2.95322 0.00070 0.00000 0.01437 0.01428 2.96751 D9 -2.92819 -0.00098 0.00000 -0.03646 -0.03638 -2.96457 D10 0.00928 0.00002 0.00000 -0.00634 -0.00635 0.00293 D11 -1.19398 -0.00072 0.00000 0.00381 0.00381 -1.19017 D12 1.05060 -0.00127 0.00000 -0.00812 -0.00810 1.04249 D13 2.98542 -0.00059 0.00000 -0.00169 -0.00169 2.98373 D14 0.92576 0.00002 0.00000 0.00004 0.00004 0.92580 D15 -3.11284 -0.00054 0.00000 -0.01189 -0.01188 -3.12472 D16 -1.17802 0.00014 0.00000 -0.00546 -0.00547 -1.18348 D17 2.97928 0.00020 0.00000 0.00701 0.00701 2.98629 D18 -1.05932 -0.00036 0.00000 -0.00492 -0.00491 -1.06423 D19 0.87550 0.00032 0.00000 0.00152 0.00150 0.87701 D20 -0.56837 0.00144 0.00000 -0.00364 -0.00362 -0.57199 D21 -2.73068 0.00108 0.00000 -0.00362 -0.00362 -2.73430 D22 1.54039 0.00099 0.00000 -0.00454 -0.00454 1.53585 D23 1.15111 0.00019 0.00000 0.00033 0.00034 1.15144 D24 -1.01120 -0.00018 0.00000 0.00034 0.00034 -1.01087 D25 -3.02332 -0.00027 0.00000 -0.00058 -0.00059 -3.02390 D26 2.95178 0.00043 0.00000 0.00658 0.00662 2.95840 D27 0.78947 0.00007 0.00000 0.00660 0.00662 0.79609 D28 -1.22264 -0.00002 0.00000 0.00567 0.00570 -1.21694 D29 1.18833 0.00054 0.00000 0.00854 0.00855 1.19689 D30 -1.74893 -0.00042 0.00000 -0.02071 -0.02074 -1.76967 D31 2.96315 0.00017 0.00000 -0.01139 -0.01144 2.95171 D32 0.02589 -0.00079 0.00000 -0.04064 -0.04073 -0.01484 D33 -0.61240 0.00123 0.00000 0.00924 0.00928 -0.60313 D34 2.73352 0.00027 0.00000 -0.02001 -0.02001 2.71351 D35 -1.02179 -0.00141 0.00000 -0.00954 -0.00954 -1.03133 D36 1.20987 -0.00088 0.00000 -0.00929 -0.00928 1.20059 D37 -2.96880 -0.00063 0.00000 -0.00543 -0.00542 -2.97422 D38 -3.13347 -0.00068 0.00000 -0.01339 -0.01341 3.13631 D39 -0.90181 -0.00015 0.00000 -0.01314 -0.01314 -0.91496 D40 1.20271 0.00010 0.00000 -0.00928 -0.00928 1.19342 D41 1.08237 -0.00033 0.00000 -0.00504 -0.00505 1.07732 D42 -2.96916 0.00020 0.00000 -0.00480 -0.00478 -2.97394 D43 -0.86464 0.00045 0.00000 -0.00093 -0.00092 -0.86557 D44 2.74262 0.00008 0.00000 0.00066 0.00067 2.74330 D45 -1.52489 -0.00017 0.00000 -0.00138 -0.00137 -1.52626 D46 0.57806 -0.00009 0.00000 0.00152 0.00154 0.57959 D47 1.01223 -0.00030 0.00000 0.00220 0.00222 1.01445 D48 3.02790 -0.00055 0.00000 0.00016 0.00018 3.02808 D49 -1.15234 -0.00047 0.00000 0.00307 0.00308 -1.14925 D50 -0.81581 0.00088 0.00000 0.02282 0.02280 -0.79301 D51 1.19987 0.00063 0.00000 0.02078 0.02076 1.22062 D52 -2.98037 0.00071 0.00000 0.02369 0.02366 -2.95671 D53 -0.00941 -0.00091 0.00000 0.00181 0.00180 -0.00761 D54 -1.78571 -0.00011 0.00000 -0.01045 -0.01044 -1.79616 D55 1.84300 -0.00056 0.00000 0.00437 0.00434 1.84734 D56 1.80359 -0.00130 0.00000 -0.01048 -0.01046 1.79313 D57 0.02729 -0.00051 0.00000 -0.02274 -0.02270 0.00459 D58 -2.62718 -0.00096 0.00000 -0.00792 -0.00792 -2.63511 D59 -1.84646 -0.00037 0.00000 -0.00788 -0.00787 -1.85433 D60 2.66042 0.00042 0.00000 -0.02014 -0.02012 2.64031 D61 0.00595 -0.00003 0.00000 -0.00532 -0.00534 0.00062 D62 -1.94251 0.00037 0.00000 0.01156 0.01153 -1.93098 D63 1.18887 0.00054 0.00000 0.02017 0.02014 1.20901 D64 2.67630 0.00052 0.00000 0.00941 0.00941 2.68571 D65 -0.47550 0.00069 0.00000 0.01801 0.01801 -0.45748 D66 0.00484 -0.00018 0.00000 0.01188 0.01189 0.01672 D67 3.13622 -0.00001 0.00000 0.02049 0.02049 -3.12647 D68 1.92937 0.00025 0.00000 0.00175 0.00176 1.93113 D69 -1.22154 0.00019 0.00000 0.00409 0.00410 -1.21744 D70 -0.01491 0.00022 0.00000 -0.00286 -0.00285 -0.01776 D71 3.11736 0.00016 0.00000 -0.00052 -0.00051 3.11685 D72 -2.70414 -0.00038 0.00000 0.01259 0.01261 -2.69152 D73 0.42814 -0.00044 0.00000 0.01492 0.01495 0.44309 D74 -0.00478 0.00044 0.00000 0.00092 0.00093 -0.00384 D75 2.15973 0.00030 0.00000 0.00049 0.00050 2.16022 D76 -2.09643 0.00058 0.00000 0.00271 0.00272 -2.09371 D77 -2.17477 0.00025 0.00000 0.00566 0.00566 -2.16911 D78 -0.01027 0.00010 0.00000 0.00523 0.00523 -0.00504 D79 2.01676 0.00038 0.00000 0.00745 0.00745 2.02421 D80 2.07972 0.00029 0.00000 0.00392 0.00393 2.08364 D81 -2.03896 0.00015 0.00000 0.00349 0.00349 -2.03547 D82 -0.01194 0.00043 0.00000 0.00571 0.00572 -0.00622 D83 -0.01417 0.00031 0.00000 -0.01367 -0.01367 -0.02783 D84 3.13544 0.00019 0.00000 -0.02038 -0.02041 3.11502 D85 0.01785 -0.00032 0.00000 0.01038 0.01038 0.02823 D86 -3.11621 -0.00030 0.00000 0.00829 0.00834 -3.10787 Item Value Threshold Converged? Maximum Force 0.010286 0.000450 NO RMS Force 0.001243 0.000300 NO Maximum Displacement 0.041436 0.001800 NO RMS Displacement 0.010029 0.001200 NO Predicted change in Energy=-3.239503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.197373 -0.699757 -0.760048 2 6 0 -1.294509 -1.355218 0.076975 3 6 0 -1.299200 1.354220 0.072431 4 6 0 -2.199063 0.697154 -0.761709 5 1 0 -2.768270 -1.256486 -1.517159 6 1 0 -2.773543 1.250631 -1.518491 7 6 0 0.410733 -0.703269 -1.092177 8 1 0 0.087804 -1.340704 -1.918724 9 6 0 0.413060 0.707283 -1.087880 10 1 0 0.089222 1.353484 -1.907132 11 1 0 -1.139399 2.440593 -0.024114 12 1 0 -1.129372 -2.440848 -0.018682 13 6 0 -0.951974 0.763165 1.395356 14 1 0 0.042279 1.152733 1.746224 15 1 0 -1.715560 1.130663 2.137081 16 6 0 -0.946550 -0.758606 1.396912 17 1 0 0.052652 -1.139419 1.743699 18 1 0 -1.702628 -1.130698 2.143881 19 6 0 1.504863 -1.143201 -0.184772 20 6 0 1.509783 1.136582 -0.178002 21 8 0 2.130806 -0.006323 0.365634 22 8 0 1.950143 -2.224185 0.166005 23 8 0 1.966382 2.212229 0.174557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394776 0.000000 3 C 2.391350 2.709446 0.000000 4 C 1.396913 2.394544 1.391861 0.000000 5 H 1.099586 2.173242 3.391275 2.170579 0.000000 6 H 2.170535 3.394628 2.171509 1.099583 2.507123 7 C 2.629170 2.167903 2.917781 2.980173 3.254645 8 H 2.641094 2.427717 3.626444 3.274341 2.885395 9 C 2.983554 2.920032 2.167184 2.632428 3.763181 10 H 3.280261 3.631591 2.417930 2.641782 3.889638 11 H 3.394511 3.800323 1.102299 2.169450 4.307064 12 H 2.172935 1.102276 3.799958 3.397556 2.516769 13 C 2.887374 2.518533 1.489981 2.492493 3.982545 14 H 3.837858 3.295939 2.154471 3.394244 4.934895 15 H 3.460626 3.255906 2.118045 2.970638 4.490005 16 C 2.494092 1.489716 2.518461 2.889233 3.472514 17 H 3.394799 2.153922 3.292245 3.836703 4.313293 18 H 2.977127 2.118743 3.260134 3.468421 3.815053 19 C 3.772815 2.819565 3.763779 4.175983 4.477471 20 C 4.177789 3.760071 2.828511 3.780126 5.081521 21 O 4.525609 3.692644 3.701620 4.529189 5.395253 22 O 4.514792 3.360178 4.834457 5.158565 5.102245 23 O 5.166237 4.834213 3.377964 4.530230 6.108259 6 7 8 9 10 6 H 0.000000 7 C 3.760197 0.000000 8 H 3.881045 1.092605 0.000000 9 C 3.261149 1.410561 2.233908 0.000000 10 H 2.890855 2.235565 2.694213 1.092530 0.000000 11 H 2.513882 3.664360 4.403837 2.558533 2.497413 12 H 4.310422 2.558026 2.510377 3.665107 4.410008 13 C 3.470770 3.192996 4.060853 2.834238 3.512691 14 H 4.312401 3.411308 4.432960 2.892757 3.659168 15 H 3.807484 4.279315 5.080288 3.887242 4.434247 16 C 3.984283 2.835638 3.521670 3.189288 4.055916 17 H 4.933721 2.891478 3.668118 3.399712 4.420913 18 H 4.497839 3.888581 4.444604 4.277685 5.078641 19 C 5.080747 1.487967 2.248033 2.330649 3.347237 20 C 4.489633 2.329953 3.345008 1.488280 2.248318 21 O 5.402083 2.360000 3.342561 2.360632 3.344040 22 O 6.101236 2.503197 2.931713 3.539542 4.534384 23 O 5.124254 3.539039 4.531469 2.504280 2.931656 11 12 13 14 15 11 H 0.000000 12 H 4.881454 0.000000 13 C 2.205399 3.506662 0.000000 14 H 2.487779 4.171509 1.124016 0.000000 15 H 2.592034 4.212674 1.126176 1.800904 0.000000 16 C 3.505906 2.206188 1.521782 2.180142 2.169923 17 H 4.166850 2.489355 2.179552 2.292177 2.904238 18 H 4.215631 2.592643 2.170366 2.901187 2.261407 19 C 4.456625 2.941202 3.488135 3.337545 4.575214 20 C 2.956737 4.448430 2.945360 2.420015 3.970200 21 O 4.102870 4.086976 3.340056 2.758874 4.384666 22 O 5.598354 3.092647 4.342563 4.188151 5.345795 23 O 3.120497 5.592152 3.479503 2.700896 4.310219 16 17 18 19 20 16 C 0.000000 17 H 1.124137 0.000000 18 H 1.126086 1.800341 0.000000 19 C 2.942628 2.414111 3.963683 0.000000 20 C 3.479320 3.316075 4.566321 2.279798 0.000000 21 O 3.331604 2.738922 4.372825 1.409695 1.409766 22 O 3.471870 2.695609 4.295398 1.220593 3.406907 23 O 4.336495 4.166308 5.339947 3.406028 1.220573 21 22 23 21 O 0.000000 22 O 2.234145 0.000000 23 O 2.232828 4.436453 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301883 0.702106 -0.661211 2 6 0 1.364310 1.354980 0.138858 3 6 0 1.372125 -1.354438 0.129190 4 6 0 2.305156 -0.694797 -0.665545 5 1 0 2.903141 1.260927 -1.392851 6 1 0 2.911185 -1.246176 -1.398889 7 6 0 -0.290172 0.703672 -1.101420 8 1 0 0.066129 1.343088 -1.912580 9 6 0 -0.291147 -0.706888 -1.099994 10 1 0 0.067153 -1.351117 -1.906351 11 1 0 1.217651 -2.440774 0.023954 12 1 0 1.202113 2.440634 0.038555 13 6 0 0.969589 -0.766389 1.437703 14 1 0 -0.037961 -1.157657 1.746188 15 1 0 1.702095 -1.134610 2.209793 16 6 0 0.962455 0.755370 1.442022 17 1 0 -0.050706 1.134485 1.747738 18 1 0 1.686439 1.126718 2.220493 19 6 0 -1.421537 1.140683 -0.239399 20 6 0 -1.424262 -1.139112 -0.237319 21 8 0 -2.068576 0.002077 0.282286 22 8 0 -1.882180 2.220515 0.094696 23 8 0 -1.893949 -2.215922 0.093848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198568 0.8821858 0.6765010 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 470.6885251393 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001381 0.001806 -0.003918 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503937353629E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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 0.000073239 -0.000134631 -0.000525777 2 6 -0.000178184 0.000188211 -0.000358400 3 6 0.001616172 0.001940971 0.002085772 4 6 -0.001754855 -0.001918729 -0.002012842 5 1 -0.000227900 -0.000071497 0.000274215 6 1 -0.000175627 0.000050873 0.000120443 7 6 0.000094659 -0.000101638 -0.000104361 8 1 -0.000101690 -0.000054683 0.000059764 9 6 0.000028939 0.000180541 0.000445584 10 1 0.000233289 -0.000114080 -0.000228124 11 1 0.000166390 0.000129466 -0.000005369 12 1 -0.000041593 0.000014802 -0.000011783 13 6 0.000038789 0.000151247 0.000042985 14 1 -0.000002855 -0.000069894 -0.000009528 15 1 0.000051558 0.000028168 0.000022533 16 6 0.000245276 -0.000224438 0.000125371 17 1 -0.000023927 0.000009135 0.000062206 18 1 -0.000045375 0.000005950 -0.000032371 19 6 -0.000101379 0.000110258 0.000502828 20 6 0.000192308 -0.000037328 0.000102375 21 8 0.000271439 -0.000229980 -0.000459313 22 8 0.000017218 0.000074520 -0.000096822 23 8 -0.000375892 0.000072760 0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085772 RMS 0.000585524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003065924 RMS 0.000273383 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 8 9 10 11 12 13 15 16 17 18 19 20 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06105 0.00079 0.00216 0.00450 0.01116 Eigenvalues --- 0.01223 0.01507 0.01559 0.02025 0.02114 Eigenvalues --- 0.02611 0.02704 0.03103 0.03368 0.03453 Eigenvalues --- 0.03526 0.03753 0.03835 0.03863 0.03937 Eigenvalues --- 0.04064 0.04821 0.05091 0.05867 0.06467 Eigenvalues --- 0.06596 0.06829 0.07060 0.07357 0.08212 Eigenvalues --- 0.08870 0.09119 0.10004 0.10193 0.10394 Eigenvalues --- 0.11263 0.12139 0.13370 0.18585 0.24808 Eigenvalues --- 0.28108 0.28989 0.31259 0.32123 0.32200 Eigenvalues --- 0.32247 0.32785 0.32911 0.33979 0.34530 Eigenvalues --- 0.34567 0.35837 0.36404 0.36709 0.36966 Eigenvalues --- 0.39413 0.42278 0.45506 0.58369 0.67796 Eigenvalues --- 1.12017 1.12786 1.19049 Eigenvectors required to have negative eigenvalues: R4 R8 R7 D60 D3 1 0.53190 0.51679 -0.16587 0.16039 -0.13906 D83 D58 D85 D20 D84 1 0.13870 -0.13655 -0.13561 0.12256 0.11820 RFO step: Lambda0=4.216466351D-06 Lambda=-5.00837221D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00323557 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63574 0.00018 0.00000 -0.00129 -0.00129 2.63445 R2 2.63978 -0.00018 0.00000 -0.00017 -0.00017 2.63962 R3 2.07792 -0.00003 0.00000 -0.00016 -0.00016 2.07776 R4 4.09674 0.00006 0.00000 0.00649 0.00649 4.10324 R5 2.08300 -0.00002 0.00000 0.00007 0.00007 2.08307 R6 2.81516 0.00036 0.00000 0.00030 0.00029 2.81545 R7 2.63024 0.00307 0.00000 0.00674 0.00674 2.63698 R8 4.09538 0.00013 0.00000 0.00968 0.00968 4.10506 R9 2.08304 0.00015 0.00000 -0.00027 -0.00027 2.08277 R10 2.81566 -0.00002 0.00000 -0.00088 -0.00089 2.81477 R11 2.07791 0.00003 0.00000 -0.00027 -0.00027 2.07764 R12 2.06472 0.00002 0.00000 -0.00006 -0.00006 2.06467 R13 2.66557 0.00020 0.00000 -0.00073 -0.00073 2.66484 R14 2.81185 0.00014 0.00000 0.00026 0.00026 2.81211 R15 2.06458 0.00003 0.00000 0.00025 0.00025 2.06483 R16 2.81244 -0.00016 0.00000 -0.00089 -0.00089 2.81155 R17 2.12408 -0.00003 0.00000 -0.00002 -0.00002 2.12406 R18 2.12817 -0.00001 0.00000 -0.00001 -0.00001 2.12815 R19 2.87575 0.00026 0.00000 0.00055 0.00055 2.87630 R20 2.12431 -0.00001 0.00000 -0.00022 -0.00022 2.12410 R21 2.12799 0.00001 0.00000 0.00015 0.00015 2.12814 R22 2.66394 -0.00010 0.00000 -0.00021 -0.00021 2.66373 R23 2.30659 -0.00009 0.00000 -0.00012 -0.00012 2.30646 R24 2.66407 0.00006 0.00000 0.00033 0.00033 2.66440 R25 2.30655 -0.00008 0.00000 -0.00011 -0.00011 2.30644 A1 2.06172 0.00001 0.00000 -0.00052 -0.00052 2.06119 A2 2.10755 -0.00006 0.00000 0.00086 0.00085 2.10840 A3 2.10002 0.00007 0.00000 0.00113 0.00112 2.10113 A4 1.61502 0.00035 0.00000 0.00305 0.00305 1.61807 A5 2.10336 -0.00025 0.00000 -0.00049 -0.00049 2.10286 A6 2.08830 0.00027 0.00000 0.00140 0.00141 2.08971 A7 1.70272 0.00007 0.00000 0.00076 0.00076 1.70348 A8 1.74536 -0.00037 0.00000 -0.00318 -0.00318 1.74217 A9 2.02232 -0.00005 0.00000 -0.00118 -0.00118 2.02114 A10 1.61983 -0.00005 0.00000 0.00018 0.00017 1.62001 A11 2.10191 0.00017 0.00000 0.00136 0.00136 2.10327 A12 2.08921 -0.00019 0.00000 -0.00065 -0.00065 2.08856 A13 1.70396 0.00006 0.00000 -0.00273 -0.00272 1.70124 A14 1.74450 -0.00011 0.00000 -0.00381 -0.00381 1.74069 A15 2.02076 0.00006 0.00000 0.00178 0.00177 2.02253 A16 2.06075 -0.00024 0.00000 0.00087 0.00087 2.06162 A17 2.09995 0.00013 0.00000 0.00162 0.00161 2.10156 A18 2.10903 0.00012 0.00000 -0.00142 -0.00144 2.10759 A19 1.57084 -0.00019 0.00000 -0.00568 -0.00568 1.56516 A20 1.87589 0.00009 0.00000 -0.00094 -0.00094 1.87495 A21 1.73209 0.00015 0.00000 0.00338 0.00338 1.73547 A22 2.19715 0.00013 0.00000 0.00120 0.00119 2.19835 A23 2.10153 0.00005 0.00000 0.00138 0.00139 2.10292 A24 1.86773 -0.00018 0.00000 -0.00049 -0.00049 1.86724 A25 1.87427 0.00005 0.00000 0.00071 0.00071 1.87499 A26 1.56152 0.00013 0.00000 -0.00068 -0.00068 1.56084 A27 1.74040 -0.00013 0.00000 0.00082 0.00082 1.74121 A28 2.20024 -0.00010 0.00000 -0.00077 -0.00077 2.19947 A29 1.86662 0.00010 0.00000 0.00058 0.00058 1.86721 A30 2.10163 -0.00003 0.00000 -0.00020 -0.00020 2.10143 A31 1.92390 0.00002 0.00000 0.00028 0.00029 1.92418 A32 1.87268 0.00007 0.00000 0.00030 0.00030 1.87298 A33 1.98059 -0.00009 0.00000 0.00037 0.00037 1.98096 A34 1.85570 -0.00002 0.00000 -0.00047 -0.00047 1.85523 A35 1.92102 0.00002 0.00000 -0.00063 -0.00063 1.92039 A36 1.90505 0.00001 0.00000 0.00012 0.00012 1.90517 A37 1.98095 0.00026 0.00000 0.00075 0.00075 1.98170 A38 1.92333 0.00000 0.00000 0.00070 0.00069 1.92403 A39 1.87400 -0.00015 0.00000 -0.00119 -0.00119 1.87281 A40 1.92010 -0.00015 0.00000 0.00005 0.00005 1.92014 A41 1.90574 -0.00002 0.00000 -0.00065 -0.00065 1.90509 A42 1.85483 0.00004 0.00000 0.00026 0.00026 1.85510 A43 1.90304 0.00008 0.00000 0.00036 0.00036 1.90340 A44 2.35371 -0.00005 0.00000 -0.00111 -0.00111 2.35260 A45 2.02644 -0.00003 0.00000 0.00076 0.00075 2.02719 A46 1.90342 0.00000 0.00000 0.00007 0.00007 1.90349 A47 2.35528 -0.00033 0.00000 -0.00123 -0.00123 2.35405 A48 2.02447 0.00033 0.00000 0.00116 0.00116 2.02563 A49 1.88351 0.00001 0.00000 -0.00048 -0.00048 1.88303 D1 -1.19756 0.00013 0.00000 0.00065 0.00064 -1.19691 D2 -2.94824 -0.00012 0.00000 -0.00202 -0.00202 -2.95026 D3 0.60042 -0.00004 0.00000 -0.00100 -0.00100 0.59942 D4 1.76622 0.00029 0.00000 0.01014 0.01014 1.77636 D5 0.01554 0.00004 0.00000 0.00747 0.00747 0.02301 D6 -2.71899 0.00012 0.00000 0.00849 0.00850 -2.71049 D7 0.00001 0.00002 0.00000 -0.00110 -0.00110 -0.00109 D8 2.96751 0.00007 0.00000 0.00562 0.00563 2.97313 D9 -2.96457 -0.00012 0.00000 -0.01052 -0.01053 -2.97509 D10 0.00293 -0.00007 0.00000 -0.00380 -0.00380 -0.00087 D11 -1.19017 0.00018 0.00000 0.00180 0.00179 -1.18838 D12 1.04249 0.00027 0.00000 0.00059 0.00060 1.04309 D13 2.98373 0.00016 0.00000 0.00114 0.00114 2.98487 D14 0.92580 0.00001 0.00000 0.00195 0.00195 0.92774 D15 -3.12472 0.00009 0.00000 0.00075 0.00076 -3.12397 D16 -1.18348 -0.00002 0.00000 0.00129 0.00130 -1.18219 D17 2.98629 -0.00012 0.00000 0.00015 0.00014 2.98643 D18 -1.06423 -0.00003 0.00000 -0.00106 -0.00105 -1.06528 D19 0.87701 -0.00014 0.00000 -0.00051 -0.00051 0.87650 D20 -0.57199 -0.00019 0.00000 0.00069 0.00069 -0.57130 D21 -2.73430 -0.00019 0.00000 -0.00046 -0.00046 -2.73476 D22 1.53585 -0.00016 0.00000 -0.00048 -0.00048 1.53538 D23 1.15144 0.00007 0.00000 0.00274 0.00274 1.15419 D24 -1.01087 0.00008 0.00000 0.00159 0.00159 -1.00927 D25 -3.02390 0.00011 0.00000 0.00158 0.00158 -3.02232 D26 2.95840 -0.00006 0.00000 0.00154 0.00155 2.95994 D27 0.79609 -0.00006 0.00000 0.00039 0.00039 0.79648 D28 -1.21694 -0.00003 0.00000 0.00038 0.00038 -1.21656 D29 1.19689 -0.00015 0.00000 -0.00110 -0.00110 1.19579 D30 -1.76967 -0.00021 0.00000 -0.00817 -0.00817 -1.77783 D31 2.95171 -0.00009 0.00000 -0.00396 -0.00396 2.94775 D32 -0.01484 -0.00014 0.00000 -0.01104 -0.01103 -0.02587 D33 -0.60313 0.00004 0.00000 0.00335 0.00335 -0.59977 D34 2.71351 -0.00002 0.00000 -0.00372 -0.00372 2.70979 D35 -1.03133 0.00017 0.00000 0.00219 0.00219 -1.02914 D36 1.20059 0.00013 0.00000 0.00127 0.00127 1.20186 D37 -2.97422 0.00010 0.00000 0.00101 0.00101 -2.97321 D38 3.13631 0.00000 0.00000 0.00115 0.00115 3.13746 D39 -0.91496 -0.00004 0.00000 0.00023 0.00023 -0.91472 D40 1.19342 -0.00007 0.00000 -0.00004 -0.00003 1.19339 D41 1.07732 -0.00005 0.00000 0.00095 0.00095 1.07827 D42 -2.97394 -0.00010 0.00000 0.00003 0.00003 -2.97391 D43 -0.86557 -0.00012 0.00000 -0.00023 -0.00023 -0.86580 D44 2.74330 -0.00016 0.00000 -0.00357 -0.00357 2.73973 D45 -1.52626 -0.00014 0.00000 -0.00382 -0.00381 -1.53007 D46 0.57959 -0.00014 0.00000 -0.00323 -0.00323 0.57636 D47 1.01445 0.00001 0.00000 -0.00130 -0.00130 1.01315 D48 3.02808 0.00003 0.00000 -0.00154 -0.00155 3.02653 D49 -1.14925 0.00004 0.00000 -0.00096 -0.00096 -1.15022 D50 -0.79301 -0.00002 0.00000 0.00336 0.00336 -0.78965 D51 1.22062 0.00001 0.00000 0.00311 0.00311 1.22374 D52 -2.95671 0.00001 0.00000 0.00369 0.00370 -2.95301 D53 -0.00761 0.00021 0.00000 0.00021 0.00022 -0.00739 D54 -1.79616 0.00004 0.00000 0.00090 0.00090 -1.79525 D55 1.84734 0.00012 0.00000 0.00167 0.00167 1.84901 D56 1.79313 0.00009 0.00000 -0.00751 -0.00751 1.78562 D57 0.00459 -0.00007 0.00000 -0.00682 -0.00683 -0.00224 D58 -2.63511 0.00000 0.00000 -0.00606 -0.00606 -2.64117 D59 -1.85433 0.00008 0.00000 -0.00300 -0.00300 -1.85733 D60 2.64031 -0.00009 0.00000 -0.00231 -0.00231 2.63800 D61 0.00062 -0.00001 0.00000 -0.00154 -0.00154 -0.00093 D62 -1.93098 -0.00018 0.00000 0.00041 0.00041 -1.93057 D63 1.20901 -0.00002 0.00000 0.00587 0.00587 1.21488 D64 2.68571 -0.00006 0.00000 0.00476 0.00476 2.69048 D65 -0.45748 0.00010 0.00000 0.01023 0.01023 -0.44725 D66 0.01672 -0.00008 0.00000 0.00057 0.00057 0.01729 D67 -3.12647 0.00008 0.00000 0.00604 0.00604 -3.12044 D68 1.93113 0.00013 0.00000 0.00332 0.00332 1.93445 D69 -1.21744 0.00009 0.00000 0.00258 0.00258 -1.21486 D70 -0.01776 0.00010 0.00000 0.00204 0.00204 -0.01572 D71 3.11685 0.00006 0.00000 0.00130 0.00130 3.11816 D72 -2.69152 0.00020 0.00000 0.00297 0.00297 -2.68855 D73 0.44309 0.00015 0.00000 0.00223 0.00223 0.44532 D74 -0.00384 -0.00008 0.00000 -0.00001 -0.00001 -0.00385 D75 2.16022 0.00000 0.00000 0.00149 0.00149 2.16172 D76 -2.09371 -0.00004 0.00000 0.00147 0.00147 -2.09224 D77 -2.16911 -0.00005 0.00000 -0.00017 -0.00017 -2.16927 D78 -0.00504 0.00003 0.00000 0.00133 0.00134 -0.00370 D79 2.02421 -0.00002 0.00000 0.00131 0.00131 2.02552 D80 2.08364 -0.00004 0.00000 0.00070 0.00070 2.08434 D81 -2.03547 0.00003 0.00000 0.00220 0.00220 -2.03327 D82 -0.00622 -0.00001 0.00000 0.00217 0.00217 -0.00405 D83 -0.02783 0.00014 0.00000 0.00072 0.00072 -0.02711 D84 3.11502 0.00002 0.00000 -0.00359 -0.00360 3.11143 D85 0.02823 -0.00015 0.00000 -0.00169 -0.00169 0.02653 D86 -3.10787 -0.00011 0.00000 -0.00110 -0.00110 -3.10897 Item Value Threshold Converged? Maximum Force 0.003066 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.016976 0.001800 NO RMS Displacement 0.003235 0.001200 NO Predicted change in Energy=-2.296907D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199919 -0.700944 -0.761764 2 6 0 -1.297026 -1.354798 0.075345 3 6 0 -1.301637 1.356345 0.072795 4 6 0 -2.202163 0.695877 -0.763901 5 1 0 -2.777253 -1.259175 -1.512741 6 1 0 -2.780454 1.250327 -1.516854 7 6 0 0.414621 -0.703352 -1.091101 8 1 0 0.087763 -1.341380 -1.915604 9 6 0 0.417080 0.706810 -1.086092 10 1 0 0.094543 1.352858 -1.906154 11 1 0 -1.139117 2.441971 -0.025927 12 1 0 -1.132800 -2.440744 -0.018695 13 6 0 -0.952729 0.764163 1.394246 14 1 0 0.042178 1.152847 1.744199 15 1 0 -1.714723 1.131332 2.137760 16 6 0 -0.947301 -0.757901 1.394863 17 1 0 0.051749 -1.138936 1.741473 18 1 0 -1.703655 -1.129794 2.141767 19 6 0 1.509458 -1.143189 -0.184278 20 6 0 1.512384 1.136241 -0.175337 21 8 0 2.135147 -0.006640 0.366810 22 8 0 1.957649 -2.224587 0.161250 23 8 0 1.966493 2.212688 0.177803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394092 0.000000 3 C 2.394961 2.711148 0.000000 4 C 1.396825 2.393507 1.395430 0.000000 5 H 1.099501 2.173070 3.395926 2.171110 0.000000 6 H 2.171323 3.394456 2.173734 1.099442 2.509508 7 C 2.635202 2.171339 2.922764 2.985374 3.267228 8 H 2.641022 2.425222 3.627931 3.274233 2.894370 9 C 2.989255 2.921870 2.172304 2.639007 3.775035 10 H 3.285162 3.632382 2.421894 2.647872 3.901884 11 H 3.397745 3.801400 1.102154 2.173365 4.311912 12 H 2.172049 1.102313 3.801942 3.396655 2.516447 13 C 2.889706 2.519531 1.489512 2.494663 3.984138 14 H 3.839713 3.296487 2.154262 3.396536 4.937075 15 H 3.464086 3.257126 2.117864 2.974366 4.491063 16 C 2.494661 1.489872 2.518622 2.889362 3.471910 17 H 3.395297 2.154477 3.292805 3.837129 4.313655 18 H 2.976690 2.118036 3.259318 3.467635 3.811139 19 C 3.780019 2.826399 3.770412 4.182613 4.489338 20 C 4.183340 3.763097 2.833501 3.786579 5.091920 21 O 4.533049 3.698958 3.708863 4.536992 5.406776 22 O 4.523142 3.369988 4.842917 5.166144 5.114055 23 O 5.170206 4.836115 3.380092 4.534888 6.116771 6 7 8 9 10 6 H 0.000000 7 C 3.769169 0.000000 8 H 3.886209 1.092575 0.000000 9 C 3.271878 1.410174 2.234194 0.000000 10 H 2.903046 2.234896 2.694262 1.092661 0.000000 11 H 2.517313 3.666300 4.403392 2.560563 2.498668 12 H 4.310830 2.561854 2.509311 3.667228 4.411381 13 C 3.471517 3.193775 4.058453 2.834033 3.512261 14 H 4.314073 3.409270 4.429155 2.889646 3.656203 15 H 3.808693 4.280855 5.078683 3.888191 4.435736 16 C 3.983908 2.835106 3.517243 3.187798 4.054313 17 H 4.934232 2.888752 3.662854 3.396377 4.417697 18 H 4.495551 3.888494 4.440295 4.276647 5.077671 19 C 5.089992 1.488104 2.248997 2.330033 3.346205 20 C 4.499015 2.329766 3.346144 1.487809 2.247870 21 O 5.412143 2.360322 3.344058 2.360443 3.343450 22 O 6.110702 2.502693 2.930845 3.538687 4.532486 23 O 5.131423 3.538603 4.532480 2.503154 2.930252 11 12 13 14 15 11 H 0.000000 12 H 4.882724 0.000000 13 C 2.206053 3.507172 0.000000 14 H 2.488101 4.171603 1.124004 0.000000 15 H 2.594347 4.212916 1.126171 1.800571 0.000000 16 C 3.506369 2.205564 1.522075 2.179924 2.170262 17 H 4.167104 2.489187 2.179754 2.291805 2.903719 18 H 4.216053 2.590765 2.170197 2.901111 2.261157 19 C 4.460201 2.948320 3.491717 3.338220 4.578280 20 C 2.959343 4.451556 2.945982 2.417932 3.970473 21 O 4.107402 4.093037 3.344360 2.760821 4.387795 22 O 5.603727 3.103220 4.350081 4.193068 5.353046 23 O 3.120720 5.594520 3.478478 2.698119 4.308377 16 17 18 19 20 16 C 0.000000 17 H 1.124023 0.000000 18 H 1.126163 1.800490 0.000000 19 C 2.945810 2.415253 3.966706 0.000000 20 C 3.478987 3.314218 4.565829 2.279449 0.000000 21 O 3.335082 2.740865 4.375883 1.409584 1.409941 22 O 3.480187 2.703368 4.304203 1.220527 3.406863 23 O 4.335416 4.164696 5.338476 3.406155 1.220517 21 22 23 21 O 0.000000 22 O 2.234513 0.000000 23 O 2.233738 4.437314 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.304707 0.708311 -0.660210 2 6 0 1.365952 1.356203 0.141330 3 6 0 1.377500 -1.354881 0.126786 4 6 0 2.310560 -0.688477 -0.668531 5 1 0 2.911532 1.271333 -1.383863 6 1 0 2.921228 -1.238110 -1.399121 7 6 0 -0.293771 0.706140 -1.098610 8 1 0 0.065671 1.348712 -1.905843 9 6 0 -0.292882 -0.704032 -1.100049 10 1 0 0.065293 -1.345549 -1.908797 11 1 0 1.221988 -2.440417 0.016472 12 1 0 1.203065 2.442185 0.045386 13 6 0 0.972145 -0.769595 1.435134 14 1 0 -0.035544 -1.162202 1.741414 15 1 0 1.703302 -1.138402 2.208213 16 6 0 0.962859 0.752434 1.442367 17 1 0 -0.050769 1.129541 1.748594 18 1 0 1.686377 1.122650 2.221920 19 6 0 -1.426677 1.139250 -0.236408 20 6 0 -1.424228 -1.140197 -0.237846 21 8 0 -2.071998 -0.001275 0.282909 22 8 0 -1.891650 2.218001 0.094928 23 8 0 -1.889993 -2.219312 0.091146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200634 0.8799430 0.6749066 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 470.4981719441 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000976 -0.000045 -0.000864 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) = -0.504099382350E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -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 0.000031309 0.000186977 0.000052641 2 6 -0.000099000 -0.000233459 0.000248611 3 6 -0.000905605 -0.000670348 -0.000831672 4 6 0.000891839 0.000838871 0.000793433 5 1 0.000056979 -0.000013762 -0.000015070 6 1 0.000055617 -0.000000413 -0.000010998 7 6 0.000065609 0.000494075 -0.000158466 8 1 0.000035697 -0.000042465 0.000066094 9 6 -0.000236061 -0.000372870 -0.000262790 10 1 0.000016084 -0.000082286 0.000020411 11 1 -0.000098512 -0.000005746 -0.000022674 12 1 0.000051426 0.000031784 -0.000078675 13 6 0.000036451 -0.000065168 -0.000027272 14 1 0.000012883 -0.000014748 0.000004631 15 1 0.000005415 0.000005269 0.000014239 16 6 0.000004560 -0.000020907 -0.000051428 17 1 -0.000000977 -0.000003174 0.000008162 18 1 0.000000542 0.000003159 0.000002272 19 6 -0.000167305 -0.000092283 0.000139923 20 6 0.000271368 0.000004482 0.000193499 21 8 0.000146564 -0.000037891 -0.000384486 22 8 0.000013190 0.000042195 0.000146505 23 8 -0.000188072 0.000048707 0.000153110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905605 RMS 0.000276273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365420 RMS 0.000127054 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 7 8 9 10 11 12 13 15 16 17 18 19 20 22 23 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 --- -0.05518 -0.00059 0.00364 0.00495 0.01044 Eigenvalues --- 0.01197 0.01361 0.01644 0.01990 0.02213 Eigenvalues --- 0.02650 0.02689 0.03124 0.03374 0.03521 Eigenvalues --- 0.03549 0.03778 0.03848 0.03895 0.03924 Eigenvalues --- 0.04106 0.04864 0.05100 0.05888 0.06479 Eigenvalues --- 0.06603 0.06828 0.07126 0.07504 0.08226 Eigenvalues --- 0.08856 0.09171 0.10093 0.10251 0.10416 Eigenvalues --- 0.11300 0.12140 0.13365 0.18599 0.24949 Eigenvalues --- 0.28111 0.28972 0.31469 0.32124 0.32207 Eigenvalues --- 0.32250 0.32849 0.32955 0.34380 0.34538 Eigenvalues --- 0.34569 0.36067 0.36423 0.36719 0.37004 Eigenvalues --- 0.39938 0.43340 0.47227 0.58388 0.67853 Eigenvalues --- 1.12138 1.12786 1.19191 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D65 D73 1 0.54275 0.51463 0.17285 0.16924 -0.16455 D58 D3 R7 D20 D72 1 -0.15781 -0.14191 -0.13400 0.12991 -0.12731 RFO step: Lambda0=2.285329662D-06 Lambda=-6.05646130D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07067951 RMS(Int)= 0.00376453 Iteration 2 RMS(Cart)= 0.00379252 RMS(Int)= 0.00064732 Iteration 3 RMS(Cart)= 0.00002546 RMS(Int)= 0.00064675 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00064675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63445 -0.00002 0.00000 -0.01615 -0.01596 2.61849 R2 2.63962 0.00009 0.00000 0.01102 0.01183 2.65145 R3 2.07776 -0.00001 0.00000 0.00165 0.00165 2.07941 R4 4.10324 0.00001 0.00000 0.03361 0.03356 4.13679 R5 2.08307 -0.00002 0.00000 0.00000 0.00000 2.08307 R6 2.81545 -0.00015 0.00000 -0.00110 -0.00099 2.81446 R7 2.63698 -0.00137 0.00000 0.02647 0.02703 2.66401 R8 4.10506 0.00003 0.00000 0.06324 0.06294 4.16800 R9 2.08277 -0.00002 0.00000 -0.00204 -0.00204 2.08073 R10 2.81477 0.00009 0.00000 -0.00507 -0.00539 2.80938 R11 2.07764 -0.00002 0.00000 -0.00070 -0.00070 2.07694 R12 2.06467 -0.00004 0.00000 0.00404 0.00404 2.06871 R13 2.66484 -0.00033 0.00000 -0.03217 -0.03273 2.63211 R14 2.81211 0.00006 0.00000 0.01205 0.01208 2.82419 R15 2.06483 -0.00007 0.00000 0.00398 0.00398 2.06881 R16 2.81155 0.00020 0.00000 -0.01344 -0.01348 2.79808 R17 2.12406 0.00001 0.00000 -0.00117 -0.00117 2.12288 R18 2.12815 0.00001 0.00000 0.00135 0.00135 2.12951 R19 2.87630 -0.00006 0.00000 0.00153 0.00128 2.87759 R20 2.12410 0.00000 0.00000 -0.00238 -0.00238 2.12171 R21 2.12814 0.00000 0.00000 0.00207 0.00207 2.13021 R22 2.66373 -0.00007 0.00000 -0.01023 -0.01019 2.65354 R23 2.30646 0.00001 0.00000 -0.00082 -0.00082 2.30564 R24 2.66440 -0.00007 0.00000 0.01280 0.01283 2.67723 R25 2.30644 0.00002 0.00000 -0.00169 -0.00169 2.30475 A1 2.06119 -0.00001 0.00000 -0.00041 -0.00112 2.06007 A2 2.10840 -0.00003 0.00000 0.01146 0.01078 2.11918 A3 2.10113 0.00003 0.00000 -0.02040 -0.02079 2.08034 A4 1.61807 -0.00015 0.00000 0.01261 0.01185 1.62992 A5 2.10286 0.00011 0.00000 0.00733 0.00750 2.11037 A6 2.08971 -0.00009 0.00000 0.00415 0.00407 2.09378 A7 1.70348 -0.00003 0.00000 -0.04269 -0.04205 1.66143 A8 1.74217 0.00011 0.00000 -0.01045 -0.01049 1.73168 A9 2.02114 0.00001 0.00000 0.00426 0.00334 2.02448 A10 1.62001 0.00001 0.00000 -0.01786 -0.01800 1.60201 A11 2.10327 -0.00011 0.00000 0.01791 0.01783 2.12110 A12 2.08856 0.00010 0.00000 0.00338 0.00322 2.09178 A13 1.70124 0.00002 0.00000 -0.01325 -0.01241 1.68883 A14 1.74069 -0.00002 0.00000 0.00477 0.00408 1.74477 A15 2.02253 0.00000 0.00000 -0.01048 -0.01059 2.01194 A16 2.06162 0.00012 0.00000 -0.00405 -0.00442 2.05720 A17 2.10156 -0.00004 0.00000 -0.01091 -0.01168 2.08988 A18 2.10759 -0.00008 0.00000 0.00551 0.00483 2.11242 A19 1.56516 0.00004 0.00000 0.02274 0.02416 1.58932 A20 1.87495 -0.00002 0.00000 0.01869 0.01686 1.89181 A21 1.73547 -0.00010 0.00000 0.02632 0.02700 1.76247 A22 2.19835 -0.00003 0.00000 -0.00606 -0.00748 2.19087 A23 2.10292 -0.00003 0.00000 -0.02653 -0.02751 2.07541 A24 1.86724 0.00009 0.00000 -0.00257 -0.00285 1.86439 A25 1.87499 0.00002 0.00000 -0.01590 -0.01799 1.85700 A26 1.56084 -0.00004 0.00000 0.00790 0.00847 1.56931 A27 1.74121 -0.00002 0.00000 -0.02939 -0.02781 1.71340 A28 2.19947 0.00001 0.00000 0.01705 0.01718 2.21665 A29 1.86721 -0.00001 0.00000 0.01324 0.01291 1.88012 A30 2.10143 0.00002 0.00000 -0.01398 -0.01437 2.08706 A31 1.92418 0.00002 0.00000 -0.00132 -0.00118 1.92300 A32 1.87298 -0.00003 0.00000 -0.00711 -0.00686 1.86613 A33 1.98096 0.00004 0.00000 0.00334 0.00254 1.98350 A34 1.85523 0.00000 0.00000 0.00298 0.00289 1.85812 A35 1.92039 -0.00003 0.00000 0.01104 0.01100 1.93139 A36 1.90517 0.00000 0.00000 -0.00960 -0.00909 1.89608 A37 1.98170 -0.00012 0.00000 -0.00072 -0.00123 1.98047 A38 1.92403 0.00002 0.00000 0.00352 0.00367 1.92770 A39 1.87281 0.00007 0.00000 -0.00840 -0.00843 1.86438 A40 1.92014 0.00007 0.00000 0.01442 0.01415 1.93429 A41 1.90509 0.00001 0.00000 -0.01237 -0.01189 1.89320 A42 1.85510 -0.00002 0.00000 0.00290 0.00290 1.85800 A43 1.90340 -0.00006 0.00000 0.00031 -0.00133 1.90206 A44 2.35260 0.00016 0.00000 -0.03621 -0.03680 2.31579 A45 2.02719 -0.00010 0.00000 0.03616 0.03521 2.06240 A46 1.90349 -0.00006 0.00000 -0.00478 -0.00542 1.89807 A47 2.35405 -0.00004 0.00000 0.03263 0.03295 2.38700 A48 2.02563 0.00010 0.00000 -0.02785 -0.02752 1.99811 A49 1.88303 0.00004 0.00000 -0.00383 -0.00479 1.87824 D1 -1.19691 -0.00003 0.00000 -0.00704 -0.00648 -1.20339 D2 -2.95026 0.00007 0.00000 0.03414 0.03447 -2.91579 D3 0.59942 -0.00001 0.00000 -0.01094 -0.01087 0.58856 D4 1.77636 -0.00006 0.00000 -0.07165 -0.07174 1.70462 D5 0.02301 0.00005 0.00000 -0.03047 -0.03078 -0.00777 D6 -2.71049 -0.00003 0.00000 -0.07555 -0.07612 -2.78661 D7 -0.00109 -0.00001 0.00000 0.03384 0.03363 0.03253 D8 2.97313 -0.00001 0.00000 -0.02877 -0.02864 2.94449 D9 -2.97509 0.00003 0.00000 0.09499 0.09427 -2.88082 D10 -0.00087 0.00002 0.00000 0.03238 0.03200 0.03113 D11 -1.18838 -0.00013 0.00000 -0.08530 -0.08552 -1.27391 D12 1.04309 -0.00016 0.00000 -0.07844 -0.07919 0.96390 D13 2.98487 -0.00011 0.00000 -0.06506 -0.06557 2.91930 D14 0.92774 -0.00006 0.00000 -0.08132 -0.08146 0.84628 D15 -3.12397 -0.00008 0.00000 -0.07446 -0.07513 3.08409 D16 -1.18219 -0.00003 0.00000 -0.06108 -0.06151 -1.24370 D17 2.98643 -0.00003 0.00000 -0.09080 -0.09069 2.89574 D18 -1.06528 -0.00005 0.00000 -0.08394 -0.08436 -1.14964 D19 0.87650 0.00000 0.00000 -0.07056 -0.07074 0.80576 D20 -0.57130 0.00011 0.00000 -0.04708 -0.04727 -0.61857 D21 -2.73476 0.00010 0.00000 -0.06826 -0.06795 -2.80271 D22 1.53538 0.00008 0.00000 -0.06886 -0.06859 1.46678 D23 1.15419 -0.00003 0.00000 -0.03740 -0.03858 1.11561 D24 -1.00927 -0.00003 0.00000 -0.05858 -0.05926 -1.06853 D25 -3.02232 -0.00005 0.00000 -0.05918 -0.05990 -3.08222 D26 2.95994 0.00001 0.00000 -0.09083 -0.09139 2.86855 D27 0.79648 0.00000 0.00000 -0.11201 -0.11207 0.68441 D28 -1.21656 -0.00002 0.00000 -0.11260 -0.11272 -1.32928 D29 1.19579 0.00002 0.00000 -0.00496 -0.00584 1.18995 D30 -1.77783 0.00002 0.00000 0.05953 0.05893 -1.71890 D31 2.94775 0.00003 0.00000 -0.02851 -0.02897 2.91878 D32 -0.02587 0.00003 0.00000 0.03597 0.03580 0.00993 D33 -0.59977 0.00002 0.00000 -0.00049 -0.00042 -0.60019 D34 2.70979 0.00003 0.00000 0.06399 0.06436 2.77415 D35 -1.02914 -0.00010 0.00000 -0.08501 -0.08447 -1.11361 D36 1.20186 -0.00009 0.00000 -0.06731 -0.06702 1.13484 D37 -2.97321 -0.00008 0.00000 -0.08269 -0.08250 -3.05571 D38 3.13746 0.00001 0.00000 -0.09815 -0.09795 3.03951 D39 -0.91472 0.00001 0.00000 -0.08044 -0.08050 -0.99523 D40 1.19339 0.00002 0.00000 -0.09583 -0.09598 1.09741 D41 1.07827 0.00001 0.00000 -0.08487 -0.08463 0.99365 D42 -2.97391 0.00001 0.00000 -0.06716 -0.06718 -3.04109 D43 -0.86580 0.00002 0.00000 -0.08255 -0.08265 -0.94845 D44 2.73973 0.00002 0.00000 -0.03873 -0.03892 2.70080 D45 -1.53007 0.00002 0.00000 -0.03984 -0.03990 -1.56998 D46 0.57636 0.00002 0.00000 -0.05471 -0.05442 0.52195 D47 1.01315 0.00000 0.00000 -0.02141 -0.02096 0.99219 D48 3.02653 0.00000 0.00000 -0.02252 -0.02194 3.00459 D49 -1.15022 0.00000 0.00000 -0.03740 -0.03645 -1.18667 D50 -0.78965 -0.00001 0.00000 -0.00571 -0.00587 -0.79552 D51 1.22374 -0.00001 0.00000 -0.00682 -0.00685 1.21689 D52 -2.95301 -0.00001 0.00000 -0.02169 -0.02136 -2.97437 D53 -0.00739 -0.00007 0.00000 0.10215 0.10154 0.09415 D54 -1.79525 -0.00004 0.00000 0.09639 0.09694 -1.69831 D55 1.84901 -0.00008 0.00000 0.06806 0.06818 1.91719 D56 1.78562 -0.00004 0.00000 0.14462 0.14380 1.92942 D57 -0.00224 -0.00001 0.00000 0.13886 0.13920 0.13696 D58 -2.64117 -0.00006 0.00000 0.11053 0.11044 -2.53073 D59 -1.85733 0.00002 0.00000 0.06600 0.06521 -1.79212 D60 2.63800 0.00005 0.00000 0.06024 0.06061 2.69860 D61 -0.00093 0.00001 0.00000 0.03191 0.03185 0.03092 D62 -1.93057 -0.00005 0.00000 -0.10294 -0.10168 -2.03225 D63 1.21488 -0.00003 0.00000 -0.19353 -0.19179 1.02309 D64 2.69048 -0.00003 0.00000 -0.13990 -0.13943 2.55105 D65 -0.44725 0.00000 0.00000 -0.23049 -0.22955 -0.67680 D66 0.01729 -0.00008 0.00000 -0.07300 -0.07327 -0.05598 D67 -3.12044 -0.00006 0.00000 -0.16359 -0.16339 2.99936 D68 1.93445 0.00008 0.00000 -0.00573 -0.00762 1.92683 D69 -1.21486 0.00011 0.00000 -0.00530 -0.00674 -1.22159 D70 -0.01572 0.00007 0.00000 0.01921 0.01919 0.00348 D71 3.11816 0.00010 0.00000 0.01963 0.02008 3.13824 D72 -2.68855 0.00003 0.00000 -0.01731 -0.01715 -2.70570 D73 0.44532 0.00006 0.00000 -0.01689 -0.01627 0.42906 D74 -0.00385 0.00005 0.00000 0.06870 0.06861 0.06476 D75 2.16172 0.00003 0.00000 0.08394 0.08364 2.24536 D76 -2.09224 0.00004 0.00000 0.08847 0.08818 -2.00406 D77 -2.16927 0.00002 0.00000 0.05947 0.05968 -2.10959 D78 -0.00370 -0.00001 0.00000 0.07470 0.07471 0.07101 D79 2.02552 0.00001 0.00000 0.07923 0.07926 2.10478 D80 2.08434 0.00003 0.00000 0.05515 0.05527 2.13961 D81 -2.03327 0.00001 0.00000 0.07038 0.07030 -1.96297 D82 -0.00405 0.00002 0.00000 0.07492 0.07485 0.07080 D83 -0.02711 0.00013 0.00000 0.08502 0.08493 0.05782 D84 3.11143 0.00011 0.00000 0.15647 0.15988 -3.01188 D85 0.02653 -0.00012 0.00000 -0.06508 -0.06523 -0.03870 D86 -3.10897 -0.00015 0.00000 -0.06569 -0.06617 3.10804 Item Value Threshold Converged? Maximum Force 0.001365 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.385792 0.001800 NO RMS Displacement 0.071586 0.001200 NO Predicted change in Energy=-2.487107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217599 -0.691170 -0.765471 2 6 0 -1.332149 -1.365499 0.059918 3 6 0 -1.287122 1.347148 0.120347 4 6 0 -2.217199 0.711392 -0.727074 5 1 0 -2.745387 -1.205591 -1.582562 6 1 0 -2.765787 1.277942 -1.492598 7 6 0 0.424402 -0.702890 -1.065969 8 1 0 0.177523 -1.380645 -1.889437 9 6 0 0.406441 0.688388 -1.129692 10 1 0 0.035615 1.305490 -1.954426 11 1 0 -1.088181 2.427758 0.049180 12 1 0 -1.138128 -2.441940 -0.076910 13 6 0 -0.912928 0.716642 1.413636 14 1 0 0.107995 1.061019 1.731613 15 1 0 -1.635463 1.102205 2.187689 16 6 0 -0.985331 -0.804277 1.395174 17 1 0 -0.028610 -1.254083 1.773266 18 1 0 -1.795507 -1.131952 2.107185 19 6 0 1.523619 -1.078623 -0.125723 20 6 0 1.506455 1.192914 -0.276564 21 8 0 2.184358 0.087273 0.293639 22 8 0 1.864618 -2.142173 0.365402 23 8 0 1.958652 2.280692 0.039241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385644 0.000000 3 C 2.409398 2.713693 0.000000 4 C 1.403087 2.390846 1.409734 0.000000 5 H 1.100376 2.172684 3.397486 2.164640 0.000000 6 H 2.169475 3.384288 2.189253 1.099070 2.485246 7 C 2.659061 2.189097 2.922211 3.015477 3.250714 8 H 2.734097 2.465629 3.691243 3.385617 2.944184 9 C 2.986874 2.942161 2.205610 2.654452 3.704897 10 H 3.236856 3.614214 2.460905 2.633347 3.765339 11 H 3.415692 3.801110 1.101073 2.196170 4.313947 12 H 2.169003 1.102313 3.797144 3.395675 2.525635 13 C 2.903896 2.518652 1.486659 2.506749 4.003760 14 H 3.835881 3.279720 2.150441 3.402044 4.925755 15 H 3.503745 3.272456 2.110744 2.997831 4.557702 16 C 2.489913 1.489349 2.518907 2.884213 3.482207 17 H 3.399078 2.155734 3.329023 3.860662 4.317964 18 H 2.936768 2.112000 3.217439 3.407163 3.810765 19 C 3.815247 2.876138 3.720912 4.190405 4.512529 20 C 4.202069 3.836192 2.825845 3.781590 5.053377 21 O 4.594009 3.811954 3.697092 4.561259 5.430839 22 O 4.477587 3.303917 4.708384 5.098781 5.091552 23 O 5.188507 4.911671 3.378333 4.526331 6.075558 6 7 8 9 10 6 H 0.000000 7 C 3.779288 0.000000 8 H 3.986056 1.094715 0.000000 9 C 3.246891 1.392852 2.215968 0.000000 10 H 2.839348 2.230269 2.690666 1.094766 0.000000 11 H 2.552159 3.651360 4.456925 2.578574 2.556725 12 H 4.300113 2.538510 2.478414 3.645955 4.352697 13 C 3.492039 3.154673 4.061772 2.865318 3.548284 14 H 4.324489 3.322342 4.367901 2.900860 3.694846 15 H 3.853962 4.252964 5.106312 3.917350 4.471123 16 C 3.980564 2.838107 3.531728 3.246540 4.088186 17 H 4.956728 2.927506 3.670681 3.519890 4.522303 18 H 4.439309 3.896280 4.464043 4.317358 5.078465 19 C 5.081412 1.494495 2.239169 2.319131 3.352954 20 C 4.442749 2.321223 3.315212 1.480678 2.234114 21 O 5.395579 2.360156 3.308775 2.355461 3.339902 22 O 6.048967 2.488892 2.917279 3.517622 4.540180 23 O 5.066791 3.532305 4.505287 2.512210 2.936631 11 12 13 14 15 11 H 0.000000 12 H 4.871587 0.000000 13 C 2.195535 3.499869 0.000000 14 H 2.475761 4.134525 1.123382 0.000000 15 H 2.574845 4.235176 1.126887 1.802594 0.000000 16 C 3.502618 2.207333 1.522753 2.188123 2.164584 17 H 4.201323 2.462760 2.189773 2.319503 2.881981 18 H 4.172197 2.630302 2.162696 2.928053 2.241328 19 C 4.375706 2.990972 3.395492 3.167295 4.481929 20 C 2.891900 4.499539 2.989486 2.450686 3.994048 21 O 4.030775 4.192033 3.353160 2.706887 4.382756 22 O 5.450073 3.049915 4.121454 3.900346 5.108551 23 O 3.050397 5.648610 3.546997 2.788666 4.349980 16 17 18 19 20 16 C 0.000000 17 H 1.122761 0.000000 18 H 1.127260 1.802316 0.000000 19 C 2.946731 2.458935 4.000665 0.000000 20 C 3.604508 3.542037 4.689373 2.276605 0.000000 21 O 3.472056 2.980900 4.540351 1.404192 1.416731 22 O 3.312493 2.520932 4.177424 1.220091 3.415144 23 O 4.474665 4.410294 5.478708 3.391381 1.219621 21 22 23 21 O 0.000000 22 O 2.253400 0.000000 23 O 2.219628 4.435872 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361133 0.451454 -0.736612 2 6 0 1.512098 1.264091 -0.002602 3 6 0 1.236507 -1.420624 0.281102 4 6 0 2.241221 -0.937921 -0.581973 5 1 0 2.954040 0.849122 -1.573958 6 1 0 2.762094 -1.610901 -1.277490 7 6 0 -0.260569 0.653050 -1.132391 8 1 0 0.066524 1.235292 -1.999803 9 6 0 -0.358266 -0.735374 -1.079725 10 1 0 -0.016988 -1.449111 -1.836442 11 1 0 0.949216 -2.483492 0.292724 12 1 0 1.413704 2.337075 -0.235230 13 6 0 0.879355 -0.653136 1.503215 14 1 0 -0.175822 -0.884477 1.811550 15 1 0 1.543908 -1.028629 2.332220 16 6 0 1.080393 0.849594 1.361210 17 1 0 0.154450 1.406762 1.665817 18 1 0 1.894250 1.169849 2.072398 19 6 0 -1.351069 1.196490 -0.266943 20 6 0 -1.521328 -1.073406 -0.228004 21 8 0 -2.119802 0.128689 0.223573 22 8 0 -1.615235 2.322503 0.121559 23 8 0 -2.072742 -2.089542 0.160438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209993 0.8771656 0.6752179 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 470.2839789903 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998679 0.032191 -0.002216 0.039985 Ang= 5.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.479852053211E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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 0.002301269 0.005002687 -0.003594434 2 6 0.000839625 -0.003994820 0.003002474 3 6 -0.018580982 -0.009167341 -0.011840798 4 6 0.018316997 0.009904404 0.010940462 5 1 -0.001453723 -0.001072811 0.002036745 6 1 -0.000511169 0.001023902 0.001826894 7 6 0.008716452 -0.009005595 -0.007683019 8 1 -0.004693688 -0.000649653 0.002798860 9 6 -0.001827076 0.013120378 -0.005826286 10 1 -0.001204248 -0.001141712 0.001272620 11 1 -0.001481573 -0.000004041 -0.001876444 12 1 -0.001074691 -0.000306872 0.000752526 13 6 -0.000991765 -0.001002888 -0.000133195 14 1 0.000441597 -0.000790199 -0.000061675 15 1 0.000585457 0.000303780 0.000504906 16 6 -0.002311055 0.000234425 -0.000131783 17 1 0.000475092 0.000803036 -0.000221347 18 1 0.000640796 -0.000670456 0.000346902 19 6 -0.009156120 -0.001413108 0.002572072 20 6 0.006749767 -0.001369403 0.006362835 21 8 -0.000464560 -0.003088726 0.001156740 22 8 0.006743940 0.000515712 -0.000238819 23 8 -0.002060344 0.002769303 -0.001966236 ------------------------------------------------------------------- Cartesian Forces: Max 0.018580982 RMS 0.005296137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021679670 RMS 0.002343893 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 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 --- -0.05579 -0.00109 0.00424 0.00961 0.01045 Eigenvalues --- 0.01201 0.01466 0.01643 0.01994 0.02212 Eigenvalues --- 0.02638 0.02679 0.03114 0.03382 0.03520 Eigenvalues --- 0.03532 0.03766 0.03834 0.03883 0.03921 Eigenvalues --- 0.04097 0.04858 0.05096 0.05881 0.06519 Eigenvalues --- 0.06611 0.06863 0.07112 0.07440 0.08192 Eigenvalues --- 0.08852 0.09122 0.10000 0.10035 0.10306 Eigenvalues --- 0.11274 0.12123 0.13351 0.18572 0.25283 Eigenvalues --- 0.28095 0.29023 0.31479 0.32124 0.32207 Eigenvalues --- 0.32248 0.32888 0.32980 0.34403 0.34563 Eigenvalues --- 0.34618 0.36197 0.36424 0.36739 0.37027 Eigenvalues --- 0.39952 0.43541 0.47520 0.58710 0.67896 Eigenvalues --- 1.12182 1.12804 1.19451 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D73 D3 1 0.54970 0.51475 0.18478 -0.16579 -0.14144 D58 R7 D54 D46 D72 1 -0.13494 -0.13019 0.12843 -0.12829 -0.12746 RFO step: Lambda0=6.530927073D-04 Lambda=-5.06448102D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08800779 RMS(Int)= 0.00457466 Iteration 2 RMS(Cart)= 0.00518938 RMS(Int)= 0.00097017 Iteration 3 RMS(Cart)= 0.00002331 RMS(Int)= 0.00096978 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00096978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61849 0.00173 0.00000 0.05595 0.05632 2.67481 R2 2.65145 0.00223 0.00000 -0.01872 -0.01809 2.63336 R3 2.07941 -0.00031 0.00000 -0.00337 -0.00337 2.07604 R4 4.13679 0.00090 0.00000 -0.14817 -0.14862 3.98817 R5 2.08307 0.00002 0.00000 -0.00249 -0.00249 2.08058 R6 2.81446 -0.00166 0.00000 -0.00271 -0.00329 2.81117 R7 2.66401 -0.02168 0.00000 -0.05528 -0.05505 2.60896 R8 4.16800 0.00119 0.00000 -0.05912 -0.05881 4.10919 R9 2.08073 -0.00015 0.00000 0.00382 0.00382 2.08455 R10 2.80938 0.00190 0.00000 0.01031 0.01070 2.82008 R11 2.07694 -0.00049 0.00000 0.00187 0.00187 2.07881 R12 2.06871 -0.00064 0.00000 -0.00092 -0.00092 2.06779 R13 2.63211 0.00885 0.00000 0.03109 0.03080 2.66291 R14 2.82419 0.00132 0.00000 0.00697 0.00747 2.83165 R15 2.06881 -0.00119 0.00000 -0.00591 -0.00591 2.06290 R16 2.79808 0.00429 0.00000 0.02018 0.01983 2.81791 R17 2.12288 0.00014 0.00000 0.00160 0.00160 2.12449 R18 2.12951 0.00008 0.00000 -0.00153 -0.00153 2.12798 R19 2.87759 -0.00074 0.00000 -0.00085 -0.00117 2.87641 R20 2.12171 0.00001 0.00000 -0.00017 -0.00017 2.12154 R21 2.13021 -0.00005 0.00000 -0.00001 -0.00001 2.13020 R22 2.65354 0.00099 0.00000 0.01940 0.01949 2.67303 R23 2.30564 0.00134 0.00000 0.00041 0.00041 2.30605 R24 2.67723 0.00189 0.00000 -0.03205 -0.03251 2.64473 R25 2.30475 0.00120 0.00000 0.00195 0.00195 2.30670 A1 2.06007 -0.00042 0.00000 0.00002 -0.00066 2.05941 A2 2.11918 -0.00069 0.00000 -0.02277 -0.02264 2.09654 A3 2.08034 0.00139 0.00000 0.02903 0.02909 2.10943 A4 1.62992 -0.00208 0.00000 0.03268 0.03299 1.66291 A5 2.11037 0.00239 0.00000 -0.00564 -0.00669 2.10367 A6 2.09378 -0.00266 0.00000 -0.04065 -0.04204 2.05174 A7 1.66143 -0.00021 0.00000 0.01982 0.02024 1.68166 A8 1.73168 0.00257 0.00000 0.02179 0.02158 1.75326 A9 2.02448 0.00023 0.00000 0.02007 0.01929 2.04377 A10 1.60201 0.00032 0.00000 -0.00790 -0.00800 1.59401 A11 2.12110 -0.00127 0.00000 -0.01531 -0.01529 2.10581 A12 2.09178 0.00056 0.00000 0.02181 0.02111 2.11289 A13 1.68883 -0.00073 0.00000 -0.01838 -0.01797 1.67086 A14 1.74477 0.00040 0.00000 -0.01158 -0.01176 1.73301 A15 2.01194 0.00068 0.00000 0.00693 0.00677 2.01872 A16 2.05720 0.00322 0.00000 -0.00006 -0.00109 2.05610 A17 2.08988 -0.00012 0.00000 0.01332 0.01334 2.10322 A18 2.11242 -0.00273 0.00000 -0.00350 -0.00355 2.10888 A19 1.58932 -0.00010 0.00000 -0.01535 -0.01471 1.57461 A20 1.89181 -0.00168 0.00000 0.01230 0.01023 1.90204 A21 1.76247 0.00013 0.00000 0.04894 0.05073 1.81320 A22 2.19087 0.00007 0.00000 -0.01000 -0.00982 2.18105 A23 2.07541 0.00093 0.00000 -0.00189 -0.00244 2.07297 A24 1.86439 0.00002 0.00000 -0.01123 -0.01198 1.85241 A25 1.85700 -0.00078 0.00000 -0.01594 -0.01760 1.83939 A26 1.56931 -0.00109 0.00000 0.02233 0.02336 1.59267 A27 1.71340 0.00191 0.00000 -0.01802 -0.01763 1.69577 A28 2.21665 0.00031 0.00000 -0.02681 -0.02688 2.18977 A29 1.88012 -0.00162 0.00000 0.00043 0.00023 1.88035 A30 2.08706 0.00151 0.00000 0.03184 0.03208 2.11914 A31 1.92300 0.00029 0.00000 -0.00082 -0.00006 1.92294 A32 1.86613 -0.00048 0.00000 0.01675 0.01705 1.88317 A33 1.98350 0.00115 0.00000 -0.00097 -0.00294 1.98056 A34 1.85812 0.00011 0.00000 -0.01126 -0.01152 1.84660 A35 1.93139 -0.00069 0.00000 -0.01095 -0.01065 1.92073 A36 1.89608 -0.00045 0.00000 0.00770 0.00844 1.90453 A37 1.98047 -0.00120 0.00000 -0.01172 -0.01476 1.96571 A38 1.92770 0.00006 0.00000 0.01118 0.01192 1.93962 A39 1.86438 0.00094 0.00000 -0.00161 -0.00054 1.86383 A40 1.93429 0.00086 0.00000 -0.00650 -0.00538 1.92891 A41 1.89320 -0.00037 0.00000 0.00732 0.00802 1.90122 A42 1.85800 -0.00025 0.00000 0.00239 0.00192 1.85992 A43 1.90206 -0.00018 0.00000 0.00117 -0.00011 1.90195 A44 2.31579 0.00601 0.00000 0.10149 0.10059 2.41639 A45 2.06240 -0.00571 0.00000 -0.09663 -0.09755 1.96485 A46 1.89807 -0.00075 0.00000 0.00137 -0.00035 1.89772 A47 2.38700 -0.00399 0.00000 -0.08344 -0.08260 2.30439 A48 1.99811 0.00474 0.00000 0.08212 0.08296 2.08107 A49 1.87824 0.00250 0.00000 0.01331 0.01170 1.88994 D1 -1.20339 -0.00151 0.00000 0.02371 0.02549 -1.17790 D2 -2.91579 -0.00033 0.00000 -0.01880 -0.01744 -2.93322 D3 0.58856 -0.00027 0.00000 0.06121 0.06089 0.64944 D4 1.70462 0.00008 0.00000 0.05832 0.05924 1.76386 D5 -0.00777 0.00125 0.00000 0.01581 0.01631 0.00854 D6 -2.78661 0.00132 0.00000 0.09581 0.09463 -2.69198 D7 0.03253 -0.00034 0.00000 -0.01152 -0.01131 0.02122 D8 2.94449 0.00111 0.00000 0.03450 0.03469 2.97918 D9 -2.88082 -0.00161 0.00000 -0.03831 -0.03818 -2.91900 D10 0.03113 -0.00016 0.00000 0.00771 0.00783 0.03896 D11 -1.27391 -0.00192 0.00000 -0.09447 -0.09440 -1.36831 D12 0.96390 -0.00237 0.00000 -0.10859 -0.10871 0.85519 D13 2.91930 -0.00287 0.00000 -0.09541 -0.09510 2.82420 D14 0.84628 0.00017 0.00000 -0.09303 -0.09271 0.75357 D15 3.08409 -0.00028 0.00000 -0.10715 -0.10702 2.97707 D16 -1.24370 -0.00078 0.00000 -0.09397 -0.09341 -1.33711 D17 2.89574 0.00084 0.00000 -0.06373 -0.06314 2.83260 D18 -1.14964 0.00040 0.00000 -0.07785 -0.07745 -1.22709 D19 0.80576 -0.00010 0.00000 -0.06467 -0.06384 0.74192 D20 -0.61857 0.00205 0.00000 -0.11496 -0.11426 -0.73283 D21 -2.80271 0.00176 0.00000 -0.10625 -0.10525 -2.90796 D22 1.46678 0.00150 0.00000 -0.11390 -0.11339 1.35340 D23 1.11561 0.00046 0.00000 -0.07354 -0.07446 1.04114 D24 -1.06853 0.00018 0.00000 -0.06483 -0.06545 -1.13399 D25 -3.08222 -0.00008 0.00000 -0.07248 -0.07359 3.12737 D26 2.86855 0.00164 0.00000 -0.03434 -0.03397 2.83458 D27 0.68441 0.00135 0.00000 -0.02564 -0.02496 0.65945 D28 -1.32928 0.00109 0.00000 -0.03328 -0.03310 -1.36238 D29 1.18995 0.00161 0.00000 0.00044 -0.00044 1.18951 D30 -1.71890 -0.00023 0.00000 -0.04853 -0.04893 -1.76783 D31 2.91878 0.00079 0.00000 -0.02818 -0.02820 2.89058 D32 0.00993 -0.00105 0.00000 -0.07715 -0.07669 -0.06676 D33 -0.60019 0.00087 0.00000 0.01514 0.01493 -0.58526 D34 2.77415 -0.00097 0.00000 -0.03383 -0.03357 2.74058 D35 -1.11361 -0.00075 0.00000 -0.09383 -0.09318 -1.20679 D36 1.13484 -0.00102 0.00000 -0.11781 -0.11737 1.01747 D37 -3.05571 0.00049 0.00000 -0.08331 -0.08268 -3.13839 D38 3.03951 0.00056 0.00000 -0.07501 -0.07479 2.96472 D39 -0.99523 0.00030 0.00000 -0.09899 -0.09897 -1.09420 D40 1.09741 0.00180 0.00000 -0.06450 -0.06429 1.03312 D41 0.99365 -0.00005 0.00000 -0.07487 -0.07489 0.91876 D42 -3.04109 -0.00032 0.00000 -0.09885 -0.09907 -3.14017 D43 -0.94845 0.00119 0.00000 -0.06436 -0.06439 -1.01284 D44 2.70080 0.00000 0.00000 -0.08949 -0.08988 2.61093 D45 -1.56998 0.00001 0.00000 -0.09399 -0.09413 -1.66410 D46 0.52195 -0.00018 0.00000 -0.07359 -0.07358 0.44836 D47 0.99219 -0.00077 0.00000 -0.07876 -0.07841 0.91378 D48 3.00459 -0.00076 0.00000 -0.08326 -0.08265 2.92193 D49 -1.18667 -0.00094 0.00000 -0.06287 -0.06211 -1.24878 D50 -0.79552 -0.00034 0.00000 -0.05369 -0.05361 -0.84913 D51 1.21689 -0.00033 0.00000 -0.05819 -0.05786 1.15903 D52 -2.97437 -0.00051 0.00000 -0.03780 -0.03732 -3.01169 D53 0.09415 -0.00153 0.00000 0.09409 0.09502 0.18917 D54 -1.69831 0.00045 0.00000 0.09021 0.09084 -1.60747 D55 1.91719 -0.00033 0.00000 0.06763 0.06846 1.98565 D56 1.92942 -0.00302 0.00000 0.07833 0.07850 2.00792 D57 0.13696 -0.00104 0.00000 0.07446 0.07431 0.21128 D58 -2.53073 -0.00183 0.00000 0.05187 0.05194 -2.47879 D59 -1.79212 -0.00096 0.00000 0.03824 0.03822 -1.75390 D60 2.69860 0.00101 0.00000 0.03436 0.03403 2.73264 D61 0.03092 0.00023 0.00000 0.01177 0.01166 0.04257 D62 -2.03225 0.00136 0.00000 0.02062 0.02180 -2.01045 D63 1.02309 0.00281 0.00000 0.10300 0.10587 1.12896 D64 2.55105 0.00115 0.00000 0.01064 0.01017 2.56121 D65 -0.67680 0.00261 0.00000 0.09301 0.09423 -0.58257 D66 -0.05598 -0.00043 0.00000 0.05049 0.05009 -0.00589 D67 2.99936 0.00103 0.00000 0.13286 0.13415 3.13351 D68 1.92683 -0.00050 0.00000 -0.09356 -0.09571 1.83112 D69 -1.22159 -0.00041 0.00000 -0.08427 -0.08546 -1.30705 D70 0.00348 0.00004 0.00000 -0.06931 -0.06993 -0.06645 D71 3.13824 0.00012 0.00000 -0.06002 -0.05968 3.07856 D72 -2.70570 -0.00038 0.00000 -0.07197 -0.07281 -2.77852 D73 0.42906 -0.00029 0.00000 -0.06268 -0.06256 0.36650 D74 0.06476 0.00077 0.00000 0.13023 0.13050 0.19525 D75 2.24536 0.00062 0.00000 0.13097 0.13089 2.37624 D76 -2.00406 0.00059 0.00000 0.13453 0.13491 -1.86915 D77 -2.10959 0.00006 0.00000 0.14073 0.14108 -1.96851 D78 0.07101 -0.00009 0.00000 0.14146 0.14147 0.21248 D79 2.10478 -0.00012 0.00000 0.14503 0.14549 2.25027 D80 2.13961 0.00059 0.00000 0.15599 0.15606 2.29568 D81 -1.96297 0.00043 0.00000 0.15672 0.15645 -1.80652 D82 0.07080 0.00040 0.00000 0.16029 0.16047 0.23127 D83 0.05782 0.00055 0.00000 -0.09238 -0.09363 -0.03581 D84 -3.01188 -0.00128 0.00000 -0.17145 -0.16396 3.10735 D85 -0.03870 -0.00035 0.00000 0.09998 0.10086 0.06216 D86 3.10804 -0.00038 0.00000 0.09364 0.09280 -3.08235 Item Value Threshold Converged? Maximum Force 0.021680 0.000450 NO RMS Force 0.002344 0.000300 NO Maximum Displacement 0.374240 0.001800 NO RMS Displacement 0.088487 0.001200 NO Predicted change in Energy=-3.229780D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222310 -0.636506 -0.795731 2 6 0 -1.322026 -1.372913 0.010918 3 6 0 -1.259241 1.325775 0.134222 4 6 0 -2.188075 0.754086 -0.712245 5 1 0 -2.785655 -1.139462 -1.593591 6 1 0 -2.756195 1.370430 -1.424629 7 6 0 0.414780 -0.734137 -1.003704 8 1 0 0.210819 -1.445740 -1.809527 9 6 0 0.378361 0.668283 -1.136360 10 1 0 -0.032135 1.213435 -1.988401 11 1 0 -1.025042 2.401680 0.067902 12 1 0 -1.172536 -2.450519 -0.158238 13 6 0 -0.861437 0.654960 1.406538 14 1 0 0.202514 0.911278 1.663838 15 1 0 -1.489763 1.085529 2.235916 16 6 0 -1.041764 -0.856174 1.377452 17 1 0 -0.149979 -1.367646 1.828564 18 1 0 -1.927912 -1.131146 2.017637 19 6 0 1.523858 -1.032733 -0.041348 20 6 0 1.488406 1.231233 -0.315088 21 8 0 2.119782 0.183905 0.365461 22 8 0 2.044026 -2.006249 0.479076 23 8 0 1.891809 2.372652 -0.158798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415446 0.000000 3 C 2.375471 2.702233 0.000000 4 C 1.393516 2.407723 1.380603 0.000000 5 H 1.098591 2.184298 3.375303 2.172417 0.000000 6 H 2.169871 3.412267 2.161684 1.100060 2.515745 7 C 2.647079 2.110448 2.887986 3.012409 3.279488 8 H 2.757309 2.380953 3.690600 3.434814 3.019816 9 C 2.929504 2.893795 2.174492 2.602658 3.672601 10 H 3.105094 3.514298 2.454371 2.547087 3.643332 11 H 3.377853 3.786688 1.103095 2.162370 4.289523 12 H 2.190677 1.100997 3.788595 3.407012 2.526116 13 C 2.893069 2.504429 1.492324 2.501806 3.990406 14 H 3.784823 3.205292 2.155983 3.374224 4.872939 15 H 3.562711 3.320043 2.127904 3.047809 4.614655 16 C 2.482874 1.487609 2.520678 2.876420 3.456661 17 H 3.422871 2.162766 3.369833 3.887324 4.325506 18 H 2.871651 2.110088 3.167149 3.327767 3.711706 19 C 3.841856 2.866620 3.652263 4.173879 4.581784 20 C 4.181971 3.845307 2.785746 3.728527 5.051966 21 O 4.568939 3.794131 3.574233 4.477074 5.445411 22 O 4.658643 3.456963 4.704560 5.191278 5.326639 23 O 5.136798 4.938299 3.333306 4.423970 6.022644 6 7 8 9 10 6 H 0.000000 7 C 3.829029 0.000000 8 H 4.108787 1.094225 0.000000 9 C 3.225144 1.409151 2.224931 0.000000 10 H 2.786214 2.227644 2.676234 1.091637 0.000000 11 H 2.507592 3.613139 4.455864 2.534650 2.574135 12 H 4.325665 2.486032 2.376975 3.617864 4.251420 13 C 3.481022 3.060651 3.988200 2.829064 3.539102 14 H 4.301558 3.141374 4.197602 2.816216 3.672221 15 H 3.883890 4.175357 5.066054 3.877657 4.470558 16 C 3.968462 2.793979 3.474677 3.264961 4.078185 17 H 4.987252 2.956692 3.656771 3.635233 4.609239 18 H 4.335104 3.843739 4.395489 4.301690 5.013917 19 C 5.099756 1.498446 2.240782 2.324795 3.355205 20 C 4.389430 2.342977 3.321409 1.491173 2.261048 21 O 5.327985 2.371591 3.321213 2.350029 3.351321 22 O 6.169942 2.543884 2.985385 3.540790 4.556891 23 O 4.920439 3.542262 4.486730 2.480126 2.897032 11 12 13 14 15 11 H 0.000000 12 H 4.859705 0.000000 13 C 2.206750 3.491319 0.000000 14 H 2.505035 4.063546 1.124230 0.000000 15 H 2.578469 4.282083 1.126078 1.794837 0.000000 16 C 3.511241 2.217517 1.522133 2.180397 2.169763 17 H 4.251292 2.483066 2.185226 2.311900 2.824717 18 H 4.134912 2.654387 2.168176 2.972438 2.270081 19 C 4.278319 3.048659 3.261029 2.903926 4.330690 20 C 2.798937 4.545384 2.969486 2.381604 3.924072 21 O 3.859661 4.248978 3.192710 2.427091 4.164174 22 O 5.386843 3.309051 4.047707 3.647848 5.013307 23 O 2.925791 5.714297 3.602930 2.882938 4.338937 16 17 18 19 20 16 C 0.000000 17 H 1.122669 0.000000 18 H 1.127256 1.803532 0.000000 19 C 2.937104 2.531889 4.020425 0.000000 20 C 3.691032 3.746161 4.763787 2.280731 0.000000 21 O 3.478687 3.114449 4.565399 1.414506 1.399529 22 O 3.413481 2.653788 4.348479 1.220307 3.379453 23 O 4.625065 4.701950 5.621720 3.427219 1.220655 21 22 23 21 O 0.000000 22 O 2.194407 0.000000 23 O 2.262174 4.427734 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380409 0.318389 -0.772513 2 6 0 1.530995 1.258980 -0.142218 3 6 0 1.190826 -1.364505 0.408850 4 6 0 2.202538 -1.029989 -0.468990 5 1 0 3.020043 0.627810 -1.610385 6 1 0 2.730492 -1.805921 -1.042860 7 6 0 -0.224070 0.628095 -1.130004 8 1 0 0.079679 1.174875 -2.027833 9 6 0 -0.325143 -0.774142 -1.033967 10 1 0 0.058318 -1.488345 -1.765092 11 1 0 0.851392 -2.409768 0.503869 12 1 0 1.497577 2.303229 -0.489525 13 6 0 0.817641 -0.458896 1.534743 14 1 0 -0.275338 -0.568088 1.774260 15 1 0 1.368981 -0.804167 2.453907 16 6 0 1.151015 1.003051 1.273091 17 1 0 0.300018 1.663435 1.589450 18 1 0 2.036927 1.295098 1.906001 19 6 0 -1.330995 1.184110 -0.286851 20 6 0 -1.515228 -1.087178 -0.191765 21 8 0 -2.061280 0.112623 0.278326 22 8 0 -1.768216 2.274604 0.043013 23 8 0 -2.037505 -2.144184 0.124405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2293673 0.8815091 0.6748899 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 471.0681155847 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999547 0.029891 0.002840 -0.001975 Ang= 3.45 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) = -0.471227372265E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-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 0.007843772 -0.007285039 0.003324794 2 6 -0.001621196 0.010049080 -0.011394586 3 6 0.021472213 0.008860437 0.009625090 4 6 -0.013268724 -0.013283391 -0.010665168 5 1 -0.001353401 0.000069138 0.000957873 6 1 -0.000818696 -0.000153252 0.000093503 7 6 0.003970757 -0.013021676 0.005490228 8 1 -0.000729053 -0.000451385 -0.000397837 9 6 -0.004344946 0.008123139 0.004156475 10 1 0.002327874 0.000747659 -0.000997201 11 1 -0.001672120 0.001030415 0.001558099 12 1 -0.002208643 -0.000419932 0.001213086 13 6 -0.002158025 0.001500038 0.001349282 14 1 -0.000225739 0.000051276 0.000256634 15 1 -0.000534224 -0.000188416 -0.000571677 16 6 -0.002006532 0.000387854 0.001984416 17 1 0.000715659 0.000560010 -0.001172051 18 1 0.000743221 -0.000156317 0.000823380 19 6 0.001397074 0.003295439 0.002817112 20 6 -0.009981094 0.000990672 -0.007862890 21 8 0.003875850 0.006985237 -0.000488704 22 8 -0.005901524 -0.005793458 -0.004544806 23 8 0.004477496 -0.001897527 0.004444948 ------------------------------------------------------------------- Cartesian Forces: Max 0.021472213 RMS 0.005646667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019149128 RMS 0.002660388 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 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 --- -0.05897 -0.00183 0.00430 0.00842 0.01061 Eigenvalues --- 0.01199 0.01440 0.01645 0.02018 0.02231 Eigenvalues --- 0.02656 0.02692 0.03128 0.03397 0.03528 Eigenvalues --- 0.03577 0.03775 0.03853 0.03888 0.03928 Eigenvalues --- 0.04102 0.04852 0.05111 0.05891 0.06557 Eigenvalues --- 0.06643 0.07004 0.07124 0.08126 0.08249 Eigenvalues --- 0.08853 0.09398 0.10053 0.10276 0.10380 Eigenvalues --- 0.11551 0.12137 0.13353 0.18520 0.24999 Eigenvalues --- 0.28022 0.28966 0.31445 0.32123 0.32204 Eigenvalues --- 0.32239 0.32838 0.32991 0.34359 0.34538 Eigenvalues --- 0.34567 0.36321 0.36425 0.36700 0.36974 Eigenvalues --- 0.39947 0.43886 0.47799 0.58318 0.67847 Eigenvalues --- 1.12123 1.12781 1.19222 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D73 D3 1 -0.54053 -0.52581 -0.16916 0.14784 0.14659 D58 D20 R7 D22 D21 1 0.13790 -0.13727 0.13246 -0.11861 -0.11427 RFO step: Lambda0=9.494398005D-04 Lambda=-6.20305187D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.04814067 RMS(Int)= 0.00259980 Iteration 2 RMS(Cart)= 0.00256454 RMS(Int)= 0.00071319 Iteration 3 RMS(Cart)= 0.00001061 RMS(Int)= 0.00071312 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00071312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67481 -0.00969 0.00000 -0.06507 -0.06523 2.60958 R2 2.63336 -0.00183 0.00000 0.01573 0.01595 2.64931 R3 2.07604 -0.00003 0.00000 0.00101 0.00101 2.07705 R4 3.98817 -0.00280 0.00000 0.05182 0.05139 4.03956 R5 2.08058 -0.00008 0.00000 0.00262 0.00262 2.08320 R6 2.81117 0.00332 0.00000 0.01178 0.01226 2.82343 R7 2.60896 0.01915 0.00000 0.02397 0.02434 2.63330 R8 4.10919 -0.00287 0.00000 0.10326 0.10342 4.21261 R9 2.08455 0.00056 0.00000 -0.00007 -0.00007 2.08448 R10 2.82008 -0.00200 0.00000 -0.00540 -0.00584 2.81424 R11 2.07881 0.00028 0.00000 -0.00145 -0.00145 2.07736 R12 2.06779 0.00072 0.00000 -0.00003 -0.00003 2.06776 R13 2.66291 0.00803 0.00000 -0.01376 -0.01364 2.64927 R14 2.83165 -0.00584 0.00000 -0.01150 -0.01139 2.82027 R15 2.06290 0.00028 0.00000 -0.00293 -0.00293 2.05996 R16 2.81791 -0.00288 0.00000 -0.01188 -0.01193 2.80598 R17 2.12449 -0.00014 0.00000 0.00274 0.00274 2.12723 R18 2.12798 -0.00020 0.00000 -0.00289 -0.00289 2.12509 R19 2.87641 0.00036 0.00000 -0.00034 -0.00028 2.87614 R20 2.12154 -0.00016 0.00000 -0.00227 -0.00227 2.11927 R21 2.13020 -0.00008 0.00000 -0.00027 -0.00027 2.12993 R22 2.67303 0.00505 0.00000 -0.01895 -0.01913 2.65390 R23 2.30605 0.00017 0.00000 0.00057 0.00057 2.30661 R24 2.64473 0.00146 0.00000 0.03692 0.03677 2.68150 R25 2.30670 0.00027 0.00000 -0.00182 -0.00182 2.30488 A1 2.05941 0.00157 0.00000 0.00110 0.00025 2.05967 A2 2.09654 -0.00041 0.00000 0.01388 0.01335 2.10989 A3 2.10943 -0.00090 0.00000 -0.00300 -0.00365 2.10578 A4 1.66291 0.00226 0.00000 0.00641 0.00611 1.66902 A5 2.10367 -0.00209 0.00000 -0.00964 -0.00970 2.09398 A6 2.05174 0.00145 0.00000 -0.00091 -0.00111 2.05063 A7 1.68166 0.00013 0.00000 0.00917 0.00968 1.69135 A8 1.75326 -0.00084 0.00000 0.01751 0.01714 1.77040 A9 2.04377 -0.00008 0.00000 -0.00376 -0.00403 2.03974 A10 1.59401 -0.00191 0.00000 -0.04863 -0.04829 1.54571 A11 2.10581 0.00244 0.00000 -0.00422 -0.00370 2.10211 A12 2.11289 -0.00274 0.00000 -0.00045 -0.00130 2.11159 A13 1.67086 0.00087 0.00000 0.04424 0.04427 1.71513 A14 1.73301 0.00222 0.00000 -0.00245 -0.00327 1.72974 A15 2.01872 -0.00003 0.00000 0.00742 0.00769 2.02641 A16 2.05610 -0.00150 0.00000 0.00577 0.00589 2.06200 A17 2.10322 0.00030 0.00000 0.00003 -0.00035 2.10287 A18 2.10888 0.00126 0.00000 0.00067 0.00023 2.10911 A19 1.57461 -0.00067 0.00000 -0.05742 -0.05631 1.51830 A20 1.90204 -0.00089 0.00000 -0.01650 -0.01788 1.88416 A21 1.81320 0.00109 0.00000 0.00344 0.00357 1.81677 A22 2.18105 0.00088 0.00000 0.01422 0.01246 2.19351 A23 2.07297 -0.00059 0.00000 0.01495 0.01356 2.08653 A24 1.85241 0.00007 0.00000 0.01720 0.01738 1.86979 A25 1.83939 -0.00037 0.00000 -0.00071 -0.00193 1.83746 A26 1.59267 0.00136 0.00000 0.00977 0.00982 1.60249 A27 1.69577 -0.00029 0.00000 -0.04470 -0.04408 1.65169 A28 2.18977 -0.00001 0.00000 0.01592 0.01607 2.20584 A29 1.88035 -0.00032 0.00000 -0.01067 -0.01112 1.86923 A30 2.11914 -0.00007 0.00000 0.00941 0.00919 2.12833 A31 1.92294 -0.00032 0.00000 -0.00852 -0.00816 1.91478 A32 1.88317 0.00093 0.00000 0.01895 0.01934 1.90251 A33 1.98056 -0.00120 0.00000 -0.00293 -0.00456 1.97600 A34 1.84660 -0.00006 0.00000 -0.00784 -0.00795 1.83864 A35 1.92073 0.00083 0.00000 -0.01087 -0.01070 1.91004 A36 1.90453 -0.00010 0.00000 0.01176 0.01231 1.91683 A37 1.96571 0.00195 0.00000 -0.00231 -0.00312 1.96259 A38 1.93962 -0.00036 0.00000 0.00616 0.00645 1.94606 A39 1.86383 -0.00064 0.00000 -0.01099 -0.01079 1.85304 A40 1.92891 -0.00112 0.00000 -0.00202 -0.00194 1.92698 A41 1.90122 -0.00031 0.00000 0.00073 0.00108 1.90230 A42 1.85992 0.00041 0.00000 0.00868 0.00858 1.86849 A43 1.90195 0.00035 0.00000 -0.00022 -0.00037 1.90158 A44 2.41639 -0.01105 0.00000 -0.12962 -0.12981 2.28658 A45 1.96485 0.01070 0.00000 0.12991 0.12947 2.09432 A46 1.89772 0.00021 0.00000 0.00137 0.00132 1.89903 A47 2.30439 0.00748 0.00000 0.09615 0.09577 2.40017 A48 2.08107 -0.00768 0.00000 -0.09741 -0.09761 1.98345 A49 1.88994 -0.00028 0.00000 -0.01010 -0.01022 1.87972 D1 -1.17790 -0.00076 0.00000 -0.02196 -0.02171 -1.19961 D2 -2.93322 -0.00189 0.00000 -0.03476 -0.03481 -2.96803 D3 0.64944 -0.00012 0.00000 0.00161 0.00126 0.65070 D4 1.76386 0.00060 0.00000 0.04412 0.04468 1.80854 D5 0.00854 -0.00053 0.00000 0.03132 0.03158 0.04012 D6 -2.69198 0.00124 0.00000 0.06770 0.06764 -2.62434 D7 0.02122 0.00032 0.00000 0.01070 0.01065 0.03187 D8 2.97918 0.00080 0.00000 0.05005 0.05006 3.02924 D9 -2.91900 -0.00112 0.00000 -0.05793 -0.05761 -2.97661 D10 0.03896 -0.00063 0.00000 -0.01858 -0.01820 0.02076 D11 -1.36831 0.00194 0.00000 -0.03564 -0.03625 -1.40456 D12 0.85519 0.00237 0.00000 -0.04957 -0.04930 0.80589 D13 2.82420 0.00260 0.00000 -0.03522 -0.03534 2.78886 D14 0.75357 0.00026 0.00000 -0.04267 -0.04322 0.71036 D15 2.97707 0.00068 0.00000 -0.05660 -0.05627 2.92080 D16 -1.33711 0.00091 0.00000 -0.04225 -0.04230 -1.37941 D17 2.83260 0.00002 0.00000 -0.04005 -0.04053 2.79207 D18 -1.22709 0.00045 0.00000 -0.05398 -0.05358 -1.28067 D19 0.74192 0.00067 0.00000 -0.03963 -0.03962 0.70230 D20 -0.73283 -0.00183 0.00000 -0.06344 -0.06347 -0.79631 D21 -2.90796 -0.00154 0.00000 -0.06378 -0.06353 -2.97149 D22 1.35340 -0.00148 0.00000 -0.07102 -0.07087 1.28253 D23 1.04114 0.00076 0.00000 -0.04623 -0.04682 0.99432 D24 -1.13399 0.00104 0.00000 -0.04657 -0.04688 -1.18087 D25 3.12737 0.00111 0.00000 -0.05382 -0.05422 3.07316 D26 2.83458 0.00042 0.00000 -0.02679 -0.02706 2.80752 D27 0.65945 0.00070 0.00000 -0.02713 -0.02712 0.63233 D28 -1.36238 0.00076 0.00000 -0.03437 -0.03445 -1.39683 D29 1.18951 0.00038 0.00000 0.00160 0.00147 1.19098 D30 -1.76783 0.00000 0.00000 -0.03782 -0.03802 -1.80585 D31 2.89058 0.00050 0.00000 0.02358 0.02393 2.91451 D32 -0.06676 0.00012 0.00000 -0.01584 -0.01556 -0.08232 D33 -0.58526 -0.00063 0.00000 0.03469 0.03502 -0.55025 D34 2.74058 -0.00102 0.00000 -0.00473 -0.00447 2.73611 D35 -1.20679 0.00241 0.00000 -0.05705 -0.05750 -1.26429 D36 1.01747 0.00281 0.00000 -0.03673 -0.03722 0.98025 D37 -3.13839 0.00293 0.00000 -0.03026 -0.03082 3.11397 D38 2.96472 0.00012 0.00000 -0.05028 -0.05007 2.91465 D39 -1.09420 0.00052 0.00000 -0.02996 -0.02980 -1.12400 D40 1.03312 0.00064 0.00000 -0.02349 -0.02340 1.00973 D41 0.91876 -0.00050 0.00000 -0.06789 -0.06829 0.85047 D42 -3.14017 -0.00010 0.00000 -0.04756 -0.04801 3.09501 D43 -1.01284 0.00002 0.00000 -0.04110 -0.04161 -1.05446 D44 2.61093 -0.00065 0.00000 -0.11769 -0.11775 2.49317 D45 -1.66410 -0.00037 0.00000 -0.12097 -0.12087 -1.78497 D46 0.44836 -0.00061 0.00000 -0.09469 -0.09438 0.35398 D47 0.91378 0.00090 0.00000 -0.05808 -0.05808 0.85570 D48 2.92193 0.00118 0.00000 -0.06135 -0.06120 2.86074 D49 -1.24878 0.00094 0.00000 -0.03507 -0.03471 -1.28349 D50 -0.84913 -0.00125 0.00000 -0.10915 -0.10911 -0.95824 D51 1.15903 -0.00097 0.00000 -0.11242 -0.11223 1.04679 D52 -3.01169 -0.00121 0.00000 -0.08614 -0.08574 -3.09744 D53 0.18917 0.00192 0.00000 0.07728 0.07629 0.26546 D54 -1.60747 0.00044 0.00000 0.05798 0.05761 -1.54986 D55 1.98565 0.00135 0.00000 0.02365 0.02314 2.00879 D56 2.00792 0.00077 0.00000 -0.00493 -0.00615 2.00177 D57 0.21128 -0.00071 0.00000 -0.02422 -0.02483 0.18644 D58 -2.47879 0.00020 0.00000 -0.05855 -0.05930 -2.53809 D59 -1.75390 0.00104 0.00000 0.07237 0.07200 -1.68190 D60 2.73264 -0.00045 0.00000 0.05308 0.05332 2.78596 D61 0.04257 0.00046 0.00000 0.01875 0.01885 0.06142 D62 -2.01045 -0.00039 0.00000 0.01085 0.01215 -1.99829 D63 1.12896 0.00021 0.00000 0.05667 0.05596 1.18492 D64 2.56121 -0.00004 0.00000 0.07207 0.07266 2.63387 D65 -0.58257 0.00056 0.00000 0.11789 0.11646 -0.46610 D66 -0.00589 -0.00088 0.00000 0.00089 0.00081 -0.00508 D67 3.13351 -0.00029 0.00000 0.04671 0.04462 -3.10505 D68 1.83112 -0.00040 0.00000 -0.05233 -0.05212 1.77900 D69 -1.30705 -0.00060 0.00000 -0.09349 -0.09453 -1.40158 D70 -0.06645 0.00018 0.00000 -0.03199 -0.03166 -0.09811 D71 3.07856 -0.00002 0.00000 -0.07315 -0.07407 3.00449 D72 -2.77852 0.00102 0.00000 -0.06698 -0.06674 -2.84526 D73 0.36650 0.00082 0.00000 -0.10814 -0.10915 0.25735 D74 0.19525 -0.00110 0.00000 0.09064 0.09059 0.28585 D75 2.37624 -0.00098 0.00000 0.09546 0.09526 2.47150 D76 -1.86915 -0.00130 0.00000 0.10526 0.10519 -1.76397 D77 -1.96851 -0.00044 0.00000 0.11235 0.11253 -1.85598 D78 0.21248 -0.00032 0.00000 0.11717 0.11720 0.32968 D79 2.25027 -0.00064 0.00000 0.12697 0.12712 2.37739 D80 2.29568 -0.00077 0.00000 0.12114 0.12115 2.41682 D81 -1.80652 -0.00065 0.00000 0.12596 0.12581 -1.68071 D82 0.23127 -0.00097 0.00000 0.13575 0.13574 0.36701 D83 -0.03581 0.00103 0.00000 -0.02089 -0.02049 -0.05630 D84 3.10735 0.00063 0.00000 -0.05349 -0.05832 3.04903 D85 0.06216 -0.00071 0.00000 0.03261 0.03238 0.09454 D86 -3.08235 -0.00051 0.00000 0.06806 0.06403 -3.01831 Item Value Threshold Converged? Maximum Force 0.019149 0.000450 NO RMS Force 0.002660 0.000300 NO Maximum Displacement 0.191744 0.001800 NO RMS Displacement 0.047968 0.001200 NO Predicted change in Energy=-3.281246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183690 -0.652046 -0.809840 2 6 0 -1.316743 -1.368036 -0.008137 3 6 0 -1.262715 1.333654 0.169469 4 6 0 -2.173193 0.746067 -0.706642 5 1 0 -2.770324 -1.151697 -1.593607 6 1 0 -2.767913 1.360733 -1.397250 7 6 0 0.464845 -0.723920 -0.998373 8 1 0 0.247121 -1.480513 -1.758281 9 6 0 0.381353 0.663848 -1.178793 10 1 0 -0.060766 1.179670 -2.031287 11 1 0 -1.068828 2.418788 0.129127 12 1 0 -1.177765 -2.448830 -0.174930 13 6 0 -0.841863 0.638751 1.417590 14 1 0 0.248657 0.837572 1.613538 15 1 0 -1.388297 1.090643 2.290410 16 6 0 -1.083816 -0.863377 1.378725 17 1 0 -0.240497 -1.408357 1.878223 18 1 0 -2.020208 -1.099274 1.960020 19 6 0 1.545870 -0.973199 -0.000094 20 6 0 1.461459 1.275785 -0.364103 21 8 0 2.094560 0.257708 0.394995 22 8 0 2.000462 -2.014907 0.444960 23 8 0 1.952576 2.380959 -0.205854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380930 0.000000 3 C 2.397967 2.708060 0.000000 4 C 1.401955 2.385550 1.393485 0.000000 5 H 1.099128 2.161808 3.399749 2.178252 0.000000 6 H 2.176613 3.388467 2.172777 1.099293 2.520092 7 C 2.656209 2.137641 2.929493 3.034009 3.317169 8 H 2.737652 2.349750 3.730330 3.452756 3.039772 9 C 2.906397 2.895258 2.229217 2.599114 3.660784 10 H 3.058418 3.487323 2.512314 2.530819 3.601186 11 H 3.399205 3.797412 1.103057 2.171665 4.314077 12 H 2.154862 1.102384 3.799080 3.388357 2.496286 13 C 2.903119 2.507070 1.489233 2.509247 3.998997 14 H 3.742731 3.153572 2.148413 3.355141 4.832931 15 H 3.644333 3.366532 2.138508 3.117229 4.692939 16 C 2.458496 1.494096 2.514210 2.850581 3.429606 17 H 3.402013 2.172162 3.388716 3.880514 4.303430 18 H 2.810492 2.107305 3.114323 3.246501 3.632312 19 C 3.829940 2.889726 3.638471 4.157706 4.604419 20 C 4.147568 3.851611 2.776540 3.688988 5.031137 21 O 4.536816 3.800335 3.532678 4.434615 5.441328 22 O 4.575920 3.409925 4.683704 5.135033 5.259400 23 O 5.164553 4.978203 3.402324 4.466053 6.058985 6 7 8 9 10 6 H 0.000000 7 C 3.867247 0.000000 8 H 4.158539 1.094210 0.000000 9 C 3.232839 1.401934 2.225333 0.000000 10 H 2.786293 2.228638 2.691820 1.090086 0.000000 11 H 2.517180 3.674237 4.527535 2.625546 2.686818 12 H 4.305276 2.520227 2.339859 3.623169 4.226081 13 C 3.486295 3.066144 3.970305 2.870208 3.577354 14 H 4.293977 3.050750 4.091783 2.800875 3.673898 15 H 3.946533 4.188420 5.067280 3.917803 4.521872 16 C 3.935592 2.840492 3.463100 3.319644 4.104736 17 H 4.978395 3.039863 3.669760 3.745141 4.691957 18 H 4.228706 3.881812 4.371714 4.327613 4.996351 19 C 5.099804 1.492420 2.243956 2.329239 3.367769 20 C 4.354560 2.322576 3.318964 1.484862 2.259626 21 O 5.298343 2.358186 3.327317 2.361532 3.373764 22 O 6.125853 2.471433 2.866016 3.526162 4.537156 23 O 4.974264 3.532945 4.497729 2.522662 2.971337 11 12 13 14 15 11 H 0.000000 12 H 4.878321 0.000000 13 C 2.209113 3.490287 0.000000 14 H 2.537615 4.004215 1.125682 0.000000 15 H 2.556790 4.318575 1.124549 1.789363 0.000000 16 C 3.512026 2.221786 1.521985 2.173442 2.177630 17 H 4.288649 2.485255 2.182768 2.313769 2.780709 18 H 4.078486 2.662522 2.168745 3.003193 2.303086 19 C 4.284730 3.102619 3.210838 2.750538 4.256193 20 C 2.819944 4.568813 2.980862 2.360929 3.898952 21 O 3.840308 4.284656 3.132646 2.286579 4.051749 22 O 5.401661 3.267060 4.008332 3.545566 4.953162 23 O 3.040152 5.755593 3.671478 2.931821 4.365511 16 17 18 19 20 16 C 0.000000 17 H 1.121467 0.000000 18 H 1.127111 1.808202 0.000000 19 C 2.971271 2.628411 4.071222 0.000000 20 C 3.753917 3.889640 4.812947 2.279815 0.000000 21 O 3.510930 3.229277 4.606736 1.404382 1.418988 22 O 3.422092 2.728377 4.393129 1.220608 3.431292 23 O 4.717657 4.848904 5.708419 3.384985 1.219692 21 22 23 21 O 0.000000 22 O 2.275112 0.000000 23 O 2.211192 4.444040 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356702 0.215537 -0.808517 2 6 0 1.593635 1.177628 -0.176792 3 6 0 1.126954 -1.415975 0.446925 4 6 0 2.132243 -1.127258 -0.473855 5 1 0 3.026886 0.481840 -1.637985 6 1 0 2.639586 -1.931718 -1.025120 7 6 0 -0.246269 0.640787 -1.123398 8 1 0 0.097887 1.215493 -1.988595 9 6 0 -0.370981 -0.754395 -1.065659 10 1 0 0.003575 -1.468031 -1.799635 11 1 0 0.771434 -2.451676 0.579824 12 1 0 1.623411 2.222242 -0.527715 13 6 0 0.793206 -0.463041 1.541614 14 1 0 -0.318321 -0.463485 1.719570 15 1 0 1.248353 -0.833345 2.500950 16 6 0 1.260983 0.958262 1.263188 17 1 0 0.500956 1.698393 1.626855 18 1 0 2.211314 1.150871 1.837778 19 6 0 -1.295388 1.213295 -0.229585 20 6 0 -1.546453 -1.052558 -0.208816 21 8 0 -2.031787 0.162288 0.340844 22 8 0 -1.594866 2.371104 0.014702 23 8 0 -2.202456 -2.030177 0.109885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240666 0.8795090 0.6759845 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 470.7961762208 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999665 0.001946 -0.004437 0.025416 Ang= 2.97 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) = -0.455749988142E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 -0.009672077 0.007701437 -0.008407590 2 6 0.001899694 -0.010337277 0.013322617 3 6 -0.005784177 -0.000578934 -0.003470907 4 6 0.000735848 0.002082296 0.005143335 5 1 0.000679166 0.001031933 -0.001789439 6 1 0.001052574 -0.000131552 -0.000815764 7 6 0.000007986 -0.000022497 -0.006365598 8 1 -0.000417398 -0.000247089 -0.000236077 9 6 0.006251149 0.004546686 0.002366552 10 1 0.000705247 0.001441529 -0.000077908 11 1 -0.000273696 -0.000831484 0.000251306 12 1 0.000847001 -0.000400572 0.001894644 13 6 0.002386408 -0.000300080 -0.000358557 14 1 -0.000770397 0.000580912 0.001738504 15 1 -0.002144048 -0.000389109 -0.001269138 16 6 0.000243198 0.000868438 -0.001363701 17 1 0.000888501 0.000335294 -0.001589868 18 1 0.001078362 -0.000410140 0.001180968 19 6 -0.004687786 -0.003596892 -0.005359745 20 6 0.004093896 -0.001593157 0.002256702 21 8 0.002847190 -0.008964507 -0.000704166 22 8 0.004719815 0.005920741 0.005870601 23 8 -0.004686457 0.003294025 -0.002216771 ------------------------------------------------------------------- Cartesian Forces: Max 0.013322617 RMS 0.003883842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014322646 RMS 0.002149383 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 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 --- -0.06307 -0.00172 0.00419 0.00994 0.01069 Eigenvalues --- 0.01215 0.01518 0.01643 0.02022 0.02259 Eigenvalues --- 0.02666 0.02704 0.03133 0.03396 0.03524 Eigenvalues --- 0.03663 0.03761 0.03855 0.03891 0.03932 Eigenvalues --- 0.04118 0.04864 0.05098 0.05888 0.06554 Eigenvalues --- 0.06656 0.07082 0.07120 0.08170 0.08463 Eigenvalues --- 0.08864 0.09791 0.10299 0.10432 0.10748 Eigenvalues --- 0.11930 0.13010 0.13327 0.18437 0.24894 Eigenvalues --- 0.27918 0.28943 0.31442 0.32123 0.32200 Eigenvalues --- 0.32229 0.32817 0.33012 0.34313 0.34541 Eigenvalues --- 0.34601 0.36421 0.36541 0.36816 0.37029 Eigenvalues --- 0.39944 0.44528 0.47798 0.58145 0.67729 Eigenvalues --- 1.12046 1.12783 1.18975 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D73 D58 1 -0.54758 -0.51793 -0.17566 0.17041 0.14457 D3 D46 R7 D72 D65 1 0.13862 0.12966 0.12925 0.12607 -0.12554 RFO step: Lambda0=4.550186039D-04 Lambda=-5.71412279D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09925626 RMS(Int)= 0.00629787 Iteration 2 RMS(Cart)= 0.00657662 RMS(Int)= 0.00113208 Iteration 3 RMS(Cart)= 0.00004452 RMS(Int)= 0.00113118 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60958 0.01432 0.00000 0.00475 0.00500 2.61458 R2 2.64931 -0.00029 0.00000 -0.00207 -0.00107 2.64824 R3 2.07705 0.00044 0.00000 0.00057 0.00057 2.07762 R4 4.03956 0.00525 0.00000 0.05481 0.05452 4.09408 R5 2.08320 0.00021 0.00000 -0.00013 -0.00013 2.08308 R6 2.82343 -0.00167 0.00000 -0.00381 -0.00391 2.81952 R7 2.63330 -0.00321 0.00000 -0.00636 -0.00567 2.62763 R8 4.21261 0.00440 0.00000 -0.04307 -0.04324 4.16937 R9 2.08448 -0.00088 0.00000 -0.00093 -0.00093 2.08354 R10 2.81424 0.00088 0.00000 -0.00016 -0.00029 2.81396 R11 2.07736 -0.00013 0.00000 0.00009 0.00009 2.07746 R12 2.06776 0.00042 0.00000 -0.00148 -0.00148 2.06628 R13 2.64927 0.00411 0.00000 0.00362 0.00297 2.65225 R14 2.82027 0.00283 0.00000 -0.00430 -0.00427 2.81600 R15 2.05996 0.00046 0.00000 0.00199 0.00199 2.06195 R16 2.80598 -0.00154 0.00000 0.00624 0.00623 2.81221 R17 2.12723 -0.00034 0.00000 -0.00223 -0.00223 2.12500 R18 2.12509 -0.00010 0.00000 0.00252 0.00252 2.12761 R19 2.87614 -0.00002 0.00000 0.00175 0.00148 2.87761 R20 2.11927 -0.00020 0.00000 0.00280 0.00280 2.12207 R21 2.12993 -0.00020 0.00000 -0.00085 -0.00085 2.12909 R22 2.65390 -0.00348 0.00000 0.00562 0.00560 2.65950 R23 2.30661 -0.00115 0.00000 -0.00020 -0.00020 2.30642 R24 2.68150 0.00234 0.00000 -0.01122 -0.01126 2.67024 R25 2.30488 0.00081 0.00000 0.00059 0.00059 2.30548 A1 2.05967 -0.00241 0.00000 0.00646 0.00496 2.06462 A2 2.10989 0.00234 0.00000 -0.00490 -0.00433 2.10555 A3 2.10578 0.00002 0.00000 -0.00499 -0.00446 2.10132 A4 1.66902 -0.00131 0.00000 -0.02765 -0.02754 1.64148 A5 2.09398 0.00153 0.00000 0.00515 0.00523 2.09921 A6 2.05063 -0.00082 0.00000 0.02845 0.02648 2.07711 A7 1.69135 -0.00009 0.00000 -0.00150 -0.00053 1.69081 A8 1.77040 0.00050 0.00000 -0.02528 -0.02607 1.74433 A9 2.03974 -0.00025 0.00000 -0.00819 -0.00790 2.03184 A10 1.54571 0.00141 0.00000 0.03639 0.03638 1.58210 A11 2.10211 -0.00070 0.00000 0.00203 0.00255 2.10466 A12 2.11159 0.00078 0.00000 -0.01117 -0.01282 2.09877 A13 1.71513 -0.00039 0.00000 -0.02626 -0.02514 1.68999 A14 1.72974 -0.00052 0.00000 0.01557 0.01423 1.74396 A15 2.02641 -0.00025 0.00000 0.00075 0.00160 2.02801 A16 2.06200 0.00170 0.00000 0.00075 -0.00026 2.06174 A17 2.10287 -0.00079 0.00000 -0.00329 -0.00289 2.09997 A18 2.10911 -0.00093 0.00000 0.00044 0.00089 2.11000 A19 1.51830 -0.00004 0.00000 0.02685 0.02866 1.54696 A20 1.88416 0.00020 0.00000 0.00235 -0.00183 1.88233 A21 1.81677 0.00045 0.00000 -0.04529 -0.04393 1.77284 A22 2.19351 0.00114 0.00000 0.00225 0.00245 2.19596 A23 2.08653 0.00034 0.00000 0.00419 0.00393 2.09046 A24 1.86979 -0.00169 0.00000 -0.00012 0.00020 1.86999 A25 1.83746 -0.00068 0.00000 0.02753 0.02349 1.86095 A26 1.60249 -0.00123 0.00000 -0.02820 -0.02674 1.57576 A27 1.65169 0.00192 0.00000 0.03490 0.03666 1.68835 A28 2.20584 0.00088 0.00000 -0.00221 -0.00152 2.20431 A29 1.86923 0.00021 0.00000 0.00025 -0.00053 1.86870 A30 2.12833 -0.00104 0.00000 -0.01026 -0.01038 2.11795 A31 1.91478 -0.00008 0.00000 0.00573 0.00700 1.92178 A32 1.90251 -0.00096 0.00000 -0.02423 -0.02263 1.87988 A33 1.97600 0.00143 0.00000 0.01192 0.00690 1.98290 A34 1.83864 0.00037 0.00000 0.01299 0.01234 1.85098 A35 1.91004 -0.00030 0.00000 0.00683 0.00788 1.91791 A36 1.91683 -0.00055 0.00000 -0.01329 -0.01156 1.90528 A37 1.96259 0.00001 0.00000 0.01995 0.01477 1.97736 A38 1.94606 -0.00034 0.00000 -0.01491 -0.01302 1.93304 A39 1.85304 0.00032 0.00000 0.01079 0.01197 1.86501 A40 1.92698 0.00039 0.00000 -0.00470 -0.00346 1.92352 A41 1.90230 -0.00044 0.00000 -0.00216 -0.00055 1.90175 A42 1.86849 0.00004 0.00000 -0.00961 -0.01037 1.85813 A43 1.90158 0.00072 0.00000 0.00064 0.00009 1.90167 A44 2.28658 0.01048 0.00000 0.03190 0.03179 2.31837 A45 2.09432 -0.01120 0.00000 -0.03105 -0.03117 2.06315 A46 1.89903 -0.00007 0.00000 0.00237 0.00192 1.90095 A47 2.40017 -0.00658 0.00000 -0.02612 -0.02604 2.37413 A48 1.98345 0.00665 0.00000 0.02451 0.02462 2.00807 A49 1.87972 0.00091 0.00000 0.00341 0.00293 1.88265 D1 -1.19961 -0.00049 0.00000 0.00079 0.00223 -1.19738 D2 -2.96803 0.00008 0.00000 0.01824 0.01855 -2.94948 D3 0.65070 -0.00087 0.00000 -0.03700 -0.03781 0.61289 D4 1.80854 -0.00097 0.00000 -0.02852 -0.02734 1.78120 D5 0.04012 -0.00040 0.00000 -0.01106 -0.01102 0.02910 D6 -2.62434 -0.00134 0.00000 -0.06631 -0.06738 -2.69171 D7 0.03187 0.00009 0.00000 -0.01916 -0.01918 0.01269 D8 3.02924 -0.00009 0.00000 -0.03540 -0.03568 2.99356 D9 -2.97661 0.00038 0.00000 0.01007 0.01031 -2.96630 D10 0.02076 0.00020 0.00000 -0.00617 -0.00619 0.01457 D11 -1.40456 -0.00069 0.00000 0.10498 0.10422 -1.30034 D12 0.80589 0.00054 0.00000 0.11758 0.11726 0.92314 D13 2.78886 -0.00107 0.00000 0.09744 0.09709 2.88595 D14 0.71036 0.00060 0.00000 0.10441 0.10418 0.81453 D15 2.92080 0.00184 0.00000 0.11701 0.11721 3.03801 D16 -1.37941 0.00022 0.00000 0.09687 0.09705 -1.28236 D17 2.79207 0.00043 0.00000 0.08897 0.08945 2.88152 D18 -1.28067 0.00167 0.00000 0.10157 0.10249 -1.17819 D19 0.70230 0.00005 0.00000 0.08143 0.08232 0.78462 D20 -0.79631 0.00177 0.00000 0.14792 0.14794 -0.64837 D21 -2.97149 0.00151 0.00000 0.15044 0.15143 -2.82006 D22 1.28253 0.00144 0.00000 0.16335 0.16365 1.44617 D23 0.99432 0.00026 0.00000 0.11008 0.10827 1.10259 D24 -1.18087 -0.00001 0.00000 0.11260 0.11177 -1.06910 D25 3.07316 -0.00007 0.00000 0.12550 0.12398 -3.08605 D26 2.80752 0.00035 0.00000 0.09113 0.09056 2.89808 D27 0.63233 0.00009 0.00000 0.09365 0.09406 0.72639 D28 -1.39683 0.00002 0.00000 0.10656 0.10627 -1.29056 D29 1.19098 0.00062 0.00000 0.00978 0.00816 1.19914 D30 -1.80585 0.00079 0.00000 0.02641 0.02509 -1.78076 D31 2.91451 0.00094 0.00000 0.00090 0.00076 2.91527 D32 -0.08232 0.00111 0.00000 0.01752 0.01769 -0.06464 D33 -0.55025 0.00031 0.00000 -0.02957 -0.02896 -0.57921 D34 2.73611 0.00048 0.00000 -0.01294 -0.01203 2.72407 D35 -1.26429 -0.00041 0.00000 0.11593 0.11617 -1.14812 D36 0.98025 -0.00010 0.00000 0.11012 0.11027 1.09052 D37 3.11397 -0.00112 0.00000 0.09962 0.09943 -3.06978 D38 2.91465 0.00010 0.00000 0.10977 0.10991 3.02456 D39 -1.12400 0.00041 0.00000 0.10396 0.10402 -1.01998 D40 1.00973 -0.00061 0.00000 0.09345 0.09318 1.10290 D41 0.85047 0.00059 0.00000 0.11190 0.11140 0.96187 D42 3.09501 0.00089 0.00000 0.10610 0.10550 -3.08268 D43 -1.05446 -0.00012 0.00000 0.09559 0.09466 -0.95979 D44 2.49317 0.00142 0.00000 0.15904 0.15807 2.65124 D45 -1.78497 0.00129 0.00000 0.16425 0.16395 -1.62102 D46 0.35398 0.00087 0.00000 0.13765 0.13759 0.49157 D47 0.85570 -0.00008 0.00000 0.10868 0.10920 0.96490 D48 2.86074 -0.00021 0.00000 0.11389 0.11508 2.97582 D49 -1.28349 -0.00064 0.00000 0.08729 0.08872 -1.19477 D50 -0.95824 0.00072 0.00000 0.13018 0.12993 -0.82832 D51 1.04679 0.00059 0.00000 0.13539 0.13581 1.18260 D52 -3.09744 0.00017 0.00000 0.10879 0.10945 -2.98799 D53 0.26546 -0.00223 0.00000 -0.13525 -0.13592 0.12955 D54 -1.54986 -0.00044 0.00000 -0.11960 -0.11908 -1.66895 D55 2.00879 -0.00029 0.00000 -0.08696 -0.08693 1.92186 D56 2.00177 -0.00161 0.00000 -0.09723 -0.09850 1.90327 D57 0.18644 0.00017 0.00000 -0.08158 -0.08167 0.10478 D58 -2.53809 0.00033 0.00000 -0.04894 -0.04951 -2.58760 D59 -1.68190 -0.00204 0.00000 -0.08432 -0.08502 -1.76693 D60 2.78596 -0.00026 0.00000 -0.06867 -0.06819 2.71777 D61 0.06142 -0.00010 0.00000 -0.03603 -0.03603 0.02539 D62 -1.99829 -0.00022 0.00000 0.01928 0.02214 -1.97616 D63 1.18492 -0.00021 0.00000 -0.02299 -0.02101 1.16391 D64 2.63387 -0.00054 0.00000 0.01282 0.01307 2.64694 D65 -0.46610 -0.00053 0.00000 -0.02945 -0.03007 -0.49617 D66 -0.00508 -0.00049 0.00000 0.00146 0.00102 -0.00406 D67 -3.10505 -0.00048 0.00000 -0.04081 -0.04213 3.13600 D68 1.77900 0.00072 0.00000 0.10013 0.09743 1.87643 D69 -1.40158 0.00093 0.00000 0.12872 0.12626 -1.27532 D70 -0.09811 0.00074 0.00000 0.05869 0.05936 -0.03875 D71 3.00449 0.00095 0.00000 0.08729 0.08819 3.09268 D72 -2.84526 0.00034 0.00000 0.08737 0.08717 -2.75809 D73 0.25735 0.00055 0.00000 0.11596 0.11600 0.37335 D74 0.28585 -0.00021 0.00000 -0.18356 -0.18391 0.10194 D75 2.47150 -0.00035 0.00000 -0.19187 -0.19271 2.27879 D76 -1.76397 -0.00033 0.00000 -0.20755 -0.20757 -1.97154 D77 -1.85598 -0.00088 0.00000 -0.20428 -0.20386 -2.05983 D78 0.32968 -0.00102 0.00000 -0.21258 -0.21266 0.11701 D79 2.37739 -0.00100 0.00000 -0.22826 -0.22752 2.14987 D80 2.41682 -0.00085 0.00000 -0.21629 -0.21659 2.20023 D81 -1.68071 -0.00099 0.00000 -0.22460 -0.22540 -1.90610 D82 0.36701 -0.00097 0.00000 -0.24028 -0.24025 0.12676 D83 -0.05630 0.00097 0.00000 0.03504 0.03603 -0.02027 D84 3.04903 0.00153 0.00000 0.07352 0.07356 3.12259 D85 0.09454 -0.00097 0.00000 -0.05748 -0.05846 0.03608 D86 -3.01831 -0.00083 0.00000 -0.07743 -0.07941 -3.09773 Item Value Threshold Converged? Maximum Force 0.014323 0.000450 NO RMS Force 0.002149 0.000300 NO Maximum Displacement 0.400195 0.001800 NO RMS Displacement 0.100230 0.001200 NO Predicted change in Energy=-5.415114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196789 -0.673333 -0.779867 2 6 0 -1.317722 -1.362545 0.036537 3 6 0 -1.281958 1.348762 0.119532 4 6 0 -2.186797 0.727266 -0.733963 5 1 0 -2.773919 -1.200485 -1.553025 6 1 0 -2.767363 1.310582 -1.462824 7 6 0 0.440448 -0.717390 -1.052636 8 1 0 0.171157 -1.416137 -1.849392 9 6 0 0.402302 0.682845 -1.140524 10 1 0 0.014962 1.267260 -1.976592 11 1 0 -1.086532 2.430836 0.038454 12 1 0 -1.166691 -2.446031 -0.098932 13 6 0 -0.906082 0.707766 1.409960 14 1 0 0.131197 1.021741 1.709931 15 1 0 -1.594954 1.108874 2.205056 16 6 0 -1.000922 -0.811865 1.386550 17 1 0 -0.056274 -1.265761 1.789827 18 1 0 -1.830974 -1.137530 2.075264 19 6 0 1.529253 -1.068035 -0.097580 20 6 0 1.489540 1.204997 -0.268809 21 8 0 2.128967 0.117245 0.367257 22 8 0 1.956002 -2.132634 0.319722 23 8 0 1.943434 2.303594 0.005920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383578 0.000000 3 C 2.394724 2.712814 0.000000 4 C 1.401387 2.390873 1.390484 0.000000 5 H 1.099428 2.161824 3.394416 2.175270 0.000000 6 H 2.174375 3.390450 2.170654 1.099342 2.512695 7 C 2.651672 2.166491 2.934219 3.015128 3.288758 8 H 2.702372 2.403406 3.692272 3.376138 2.967796 9 C 2.953738 2.920201 2.206335 2.621201 3.715571 10 H 3.176460 3.569959 2.466248 2.585239 3.747937 11 H 3.396790 3.800420 1.102564 2.170106 4.308894 12 H 2.160378 1.102317 3.802824 3.393184 2.499791 13 C 2.892871 2.518319 1.489082 2.497402 3.988674 14 H 3.806821 3.253373 2.152514 3.381188 4.901517 15 H 3.528205 3.299583 2.122481 3.022208 4.565772 16 C 2.478437 1.492028 2.520442 2.876074 3.454800 17 H 3.396484 2.162092 3.335853 3.857564 4.308656 18 H 2.915660 2.114349 3.210601 3.390551 3.749346 19 C 3.808504 2.865308 3.713618 4.175778 4.544575 20 C 4.168732 3.816572 2.802262 3.736314 5.060892 21 O 4.544565 3.765477 3.634888 4.495624 5.427908 22 O 4.536996 3.374981 4.758632 5.143157 5.171870 23 O 5.159555 4.906797 3.365674 4.482304 6.079663 6 7 8 9 10 6 H 0.000000 7 C 3.817195 0.000000 8 H 4.027324 1.093428 0.000000 9 C 3.247262 1.403508 2.227476 0.000000 10 H 2.829695 2.230149 2.690947 1.091138 0.000000 11 H 2.516744 3.665170 4.465976 2.581102 2.574414 12 H 4.305170 2.545712 2.432001 3.651919 4.325557 13 C 3.475722 3.147792 4.036680 2.866611 3.553884 14 H 4.307140 3.279022 4.314351 2.883304 3.696517 15 H 3.855979 4.253312 5.092483 3.919622 4.483648 16 C 3.967875 2.834802 3.494315 3.254120 4.082341 17 H 4.956540 2.937182 3.649418 3.548846 4.539513 18 H 4.403198 3.888398 4.414644 4.317705 5.060438 19 C 5.097316 1.490162 2.243757 2.328805 3.358179 20 C 4.422448 2.326058 3.332674 1.488158 2.257161 21 O 5.361651 2.358773 3.331338 2.361076 3.359342 22 O 6.110924 2.486602 2.898982 3.531745 4.538719 23 O 5.033378 3.536362 4.518800 2.513215 2.953531 11 12 13 14 15 11 H 0.000000 12 H 4.879459 0.000000 13 C 2.209651 3.505867 0.000000 14 H 2.502448 4.120914 1.124504 0.000000 15 H 2.588483 4.257830 1.125882 1.797870 0.000000 16 C 3.512805 2.214640 1.522768 2.179078 2.170729 17 H 4.218242 2.488669 2.182036 2.296561 2.859867 18 H 4.175647 2.623085 2.168680 2.940414 2.262495 19 C 4.370690 3.027704 3.370016 3.096582 4.449914 20 C 2.869361 4.518232 2.967239 2.407091 3.955167 21 O 3.974953 4.201080 3.263046 2.571375 4.269475 22 O 5.491938 3.166181 4.177083 3.900343 5.164412 23 O 3.032811 5.678275 3.554960 2.798394 4.334022 16 17 18 19 20 16 C 0.000000 17 H 1.122949 0.000000 18 H 1.126664 1.802077 0.000000 19 C 2.944495 2.472912 4.002151 0.000000 20 C 3.606985 3.568215 4.691260 2.279818 0.000000 21 O 3.420294 2.951556 4.491423 1.407344 1.413029 22 O 3.409686 2.638547 4.291079 1.220502 3.421072 23 O 4.503495 4.463345 5.510870 3.398550 1.220006 21 22 23 21 O 0.000000 22 O 2.257018 0.000000 23 O 2.223761 4.447331 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341407 0.473484 -0.738647 2 6 0 1.486234 1.286314 -0.015961 3 6 0 1.254571 -1.400022 0.282855 4 6 0 2.230088 -0.914543 -0.580929 5 1 0 2.980767 0.894173 -1.527939 6 1 0 2.792240 -1.594473 -1.236849 7 6 0 -0.275097 0.674575 -1.119217 8 1 0 0.070421 1.284911 -1.958081 9 6 0 -0.333821 -0.727456 -1.092857 10 1 0 0.039303 -1.404182 -1.863184 11 1 0 0.985441 -2.469233 0.281133 12 1 0 1.417509 2.362621 -0.243868 13 6 0 0.881346 -0.630182 1.501630 14 1 0 -0.185330 -0.846739 1.784148 15 1 0 1.512255 -1.010091 2.353236 16 6 0 1.084958 0.872265 1.360152 17 1 0 0.161792 1.421384 1.687639 18 1 0 1.912028 1.196489 2.053121 19 6 0 -1.368222 1.176586 -0.239646 20 6 0 -1.484711 -1.100214 -0.226187 21 8 0 -2.066424 0.077567 0.294480 22 8 0 -1.732079 2.298717 0.073491 23 8 0 -2.024864 -2.138748 0.117465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2171389 0.8820931 0.6763584 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 470.5605350476 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998922 -0.032616 0.002195 -0.032948 Ang= -5.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495996074210E-01 A.U. after 15 cycles NFock= 14 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 -0.004962259 0.002947052 -0.005159991 2 6 0.000609834 -0.005120929 0.008830134 3 6 -0.004074836 0.000404220 -0.000511491 4 6 0.000245569 0.001467744 0.001907125 5 1 -0.000105158 0.000654052 -0.000903932 6 1 0.000517196 -0.000097832 -0.000544292 7 6 0.002896816 0.001699937 -0.006026417 8 1 -0.001490290 -0.000268477 0.000613680 9 6 0.005314027 0.000519656 0.000807215 10 1 0.000151361 0.000898993 0.000363011 11 1 -0.000448882 -0.000260346 0.000679227 12 1 0.000529706 -0.000128063 0.001163178 13 6 0.001278843 -0.000127146 -0.000360486 14 1 -0.000015781 0.000082483 0.000147973 15 1 -0.000412089 0.000034886 -0.000477421 16 6 -0.000027204 -0.000028172 -0.001041828 17 1 0.000367973 0.000111875 -0.000744354 18 1 0.000379268 -0.000241525 0.000167112 19 6 -0.003966844 -0.001166473 -0.001020147 20 6 0.000381513 -0.001074481 0.000791298 21 8 0.001100045 -0.005039970 0.000090989 22 8 0.003564991 0.003221008 0.002342394 23 8 -0.001833797 0.001511507 -0.001112974 ------------------------------------------------------------------- Cartesian Forces: Max 0.008830134 RMS 0.002278931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008054568 RMS 0.001193829 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 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06580 0.00231 0.00382 0.00925 0.01057 Eigenvalues --- 0.01211 0.01500 0.01644 0.02023 0.02268 Eigenvalues --- 0.02662 0.02702 0.03123 0.03397 0.03520 Eigenvalues --- 0.03669 0.03774 0.03854 0.03892 0.03928 Eigenvalues --- 0.04114 0.04878 0.05110 0.05887 0.06557 Eigenvalues --- 0.06660 0.07082 0.07125 0.08201 0.08558 Eigenvalues --- 0.08860 0.09844 0.10235 0.10407 0.10718 Eigenvalues --- 0.12009 0.13351 0.13646 0.18619 0.25098 Eigenvalues --- 0.28082 0.29009 0.31501 0.32124 0.32210 Eigenvalues --- 0.32249 0.32858 0.33038 0.34455 0.34555 Eigenvalues --- 0.34722 0.36424 0.36600 0.36921 0.37238 Eigenvalues --- 0.40016 0.44919 0.47895 0.58386 0.67903 Eigenvalues --- 1.12151 1.12803 1.19304 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D73 D58 1 0.54529 0.52613 0.16889 -0.16037 -0.14884 D3 R7 D20 D46 D65 1 -0.14363 -0.12926 0.12352 -0.12103 0.11729 RFO step: Lambda0=3.436882223D-04 Lambda=-1.65809348D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04309467 RMS(Int)= 0.00080755 Iteration 2 RMS(Cart)= 0.00098852 RMS(Int)= 0.00028405 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00028405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61458 0.00805 0.00000 0.02461 0.02454 2.63913 R2 2.64824 0.00056 0.00000 -0.00886 -0.00868 2.63956 R3 2.07762 0.00038 0.00000 0.00024 0.00024 2.07786 R4 4.09408 0.00372 0.00000 -0.00732 -0.00740 4.08667 R5 2.08308 0.00006 0.00000 -0.00033 -0.00033 2.08274 R6 2.81952 -0.00167 0.00000 -0.00757 -0.00743 2.81210 R7 2.62763 -0.00088 0.00000 0.01170 0.01193 2.63957 R8 4.16937 0.00324 0.00000 -0.05920 -0.05922 4.11015 R9 2.08354 -0.00039 0.00000 -0.00014 -0.00014 2.08341 R10 2.81396 0.00009 0.00000 0.00196 0.00180 2.81576 R11 2.07746 0.00004 0.00000 0.00047 0.00047 2.07793 R12 2.06628 0.00009 0.00000 -0.00158 -0.00158 2.06470 R13 2.65225 0.00094 0.00000 0.01146 0.01134 2.66358 R14 2.81600 0.00171 0.00000 -0.00168 -0.00175 2.81425 R15 2.06195 0.00015 0.00000 0.00239 0.00239 2.06434 R16 2.81221 -0.00159 0.00000 -0.00617 -0.00609 2.80612 R17 2.12500 0.00005 0.00000 0.00037 0.00037 2.12538 R18 2.12761 -0.00007 0.00000 -0.00003 -0.00003 2.12758 R19 2.87761 0.00021 0.00000 -0.00134 -0.00136 2.87626 R20 2.12207 0.00000 0.00000 0.00199 0.00199 2.12405 R21 2.12909 -0.00011 0.00000 -0.00065 -0.00065 2.12844 R22 2.65950 -0.00247 0.00000 0.00408 0.00402 2.66351 R23 2.30642 -0.00076 0.00000 0.00015 0.00015 2.30657 R24 2.67024 0.00121 0.00000 -0.00527 -0.00525 2.66499 R25 2.30548 0.00043 0.00000 0.00120 0.00120 2.30668 A1 2.06462 -0.00150 0.00000 -0.00450 -0.00478 2.05985 A2 2.10555 0.00163 0.00000 0.00645 0.00658 2.11213 A3 2.10132 -0.00014 0.00000 -0.00275 -0.00264 2.09868 A4 1.64148 -0.00037 0.00000 -0.00713 -0.00750 1.63398 A5 2.09921 0.00074 0.00000 0.00296 0.00309 2.10230 A6 2.07711 -0.00015 0.00000 0.00612 0.00612 2.08322 A7 1.69081 0.00014 0.00000 0.00852 0.00895 1.69976 A8 1.74433 -0.00034 0.00000 -0.00078 -0.00091 1.74343 A9 2.03184 -0.00034 0.00000 -0.00915 -0.00923 2.02261 A10 1.58210 0.00105 0.00000 0.03155 0.03143 1.61353 A11 2.10466 -0.00031 0.00000 0.00577 0.00508 2.10974 A12 2.09877 0.00053 0.00000 -0.00623 -0.00641 2.09236 A13 1.68999 0.00007 0.00000 0.01471 0.01497 1.70496 A14 1.74396 -0.00109 0.00000 -0.00645 -0.00679 1.73717 A15 2.02801 -0.00024 0.00000 -0.01306 -0.01308 2.01493 A16 2.06174 0.00070 0.00000 -0.00115 -0.00115 2.06059 A17 2.09997 -0.00037 0.00000 0.00155 0.00149 2.10146 A18 2.11000 -0.00033 0.00000 -0.00226 -0.00229 2.10770 A19 1.54696 -0.00019 0.00000 0.01083 0.01154 1.55850 A20 1.88233 0.00013 0.00000 -0.00164 -0.00289 1.87944 A21 1.77284 -0.00023 0.00000 -0.02487 -0.02463 1.74822 A22 2.19596 0.00062 0.00000 0.00071 0.00056 2.19652 A23 2.09046 0.00052 0.00000 0.01256 0.01247 2.10293 A24 1.86999 -0.00094 0.00000 -0.00564 -0.00544 1.86455 A25 1.86095 -0.00025 0.00000 0.01053 0.00925 1.87020 A26 1.57576 -0.00056 0.00000 0.00137 0.00187 1.57762 A27 1.68835 0.00046 0.00000 0.02631 0.02693 1.71527 A28 2.20431 0.00049 0.00000 -0.00695 -0.00703 2.19728 A29 1.86870 0.00019 0.00000 0.00306 0.00283 1.87153 A30 2.11795 -0.00051 0.00000 -0.01301 -0.01339 2.10456 A31 1.92178 -0.00029 0.00000 -0.00194 -0.00180 1.91998 A32 1.87988 -0.00049 0.00000 -0.00388 -0.00370 1.87618 A33 1.98290 0.00087 0.00000 0.00066 0.00014 1.98304 A34 1.85098 0.00024 0.00000 0.00237 0.00228 1.85326 A35 1.91791 -0.00012 0.00000 0.00211 0.00211 1.92002 A36 1.90528 -0.00026 0.00000 0.00071 0.00103 1.90630 A37 1.97736 0.00011 0.00000 0.00140 0.00112 1.97848 A38 1.93304 -0.00035 0.00000 -0.00749 -0.00737 1.92567 A39 1.86501 0.00005 0.00000 0.00485 0.00487 1.86988 A40 1.92352 0.00021 0.00000 -0.00168 -0.00181 1.92171 A41 1.90175 -0.00012 0.00000 0.00403 0.00429 1.90604 A42 1.85813 0.00010 0.00000 -0.00080 -0.00082 1.85731 A43 1.90167 0.00050 0.00000 0.00085 0.00071 1.90238 A44 2.31837 0.00583 0.00000 0.04465 0.04469 2.36306 A45 2.06315 -0.00633 0.00000 -0.04549 -0.04544 2.01771 A46 1.90095 0.00027 0.00000 0.00009 0.00015 1.90110 A47 2.37413 -0.00307 0.00000 -0.01457 -0.01462 2.35951 A48 2.00807 0.00281 0.00000 0.01455 0.01451 2.02257 A49 1.88265 -0.00001 0.00000 0.00168 0.00165 1.88430 D1 -1.19738 -0.00005 0.00000 0.00351 0.00394 -1.19344 D2 -2.94948 -0.00012 0.00000 -0.00268 -0.00253 -2.95201 D3 0.61289 -0.00069 0.00000 -0.00032 -0.00030 0.61259 D4 1.78120 -0.00013 0.00000 -0.00233 -0.00206 1.77914 D5 0.02910 -0.00019 0.00000 -0.00851 -0.00853 0.02056 D6 -2.69171 -0.00077 0.00000 -0.00615 -0.00630 -2.69801 D7 0.01269 0.00011 0.00000 -0.00498 -0.00498 0.00771 D8 2.99356 0.00008 0.00000 -0.01813 -0.01827 2.97529 D9 -2.96630 0.00001 0.00000 -0.00006 0.00008 -2.96622 D10 0.01457 -0.00001 0.00000 -0.01320 -0.01322 0.00135 D11 -1.30034 -0.00026 0.00000 0.06418 0.06401 -1.23633 D12 0.92314 0.00037 0.00000 0.06877 0.06847 0.99161 D13 2.88595 -0.00073 0.00000 0.05116 0.05108 2.93703 D14 0.81453 0.00045 0.00000 0.06721 0.06714 0.88167 D15 3.03801 0.00107 0.00000 0.07180 0.07160 3.10961 D16 -1.28236 -0.00002 0.00000 0.05419 0.05421 -1.22815 D17 2.88152 0.00005 0.00000 0.05975 0.05968 2.94120 D18 -1.17819 0.00068 0.00000 0.06435 0.06414 -1.11404 D19 0.78462 -0.00042 0.00000 0.04674 0.04675 0.83138 D20 -0.64837 0.00082 0.00000 0.02978 0.02969 -0.61868 D21 -2.82006 0.00074 0.00000 0.03680 0.03696 -2.78310 D22 1.44617 0.00078 0.00000 0.03888 0.03902 1.48519 D23 1.10259 0.00015 0.00000 0.02263 0.02200 1.12460 D24 -1.06910 0.00007 0.00000 0.02965 0.02927 -1.03982 D25 -3.08605 0.00010 0.00000 0.03173 0.03133 -3.05472 D26 2.89808 0.00002 0.00000 0.02935 0.02910 2.92719 D27 0.72639 -0.00006 0.00000 0.03638 0.03638 0.76277 D28 -1.29056 -0.00003 0.00000 0.03845 0.03843 -1.25213 D29 1.19914 0.00000 0.00000 -0.00565 -0.00623 1.19291 D30 -1.78076 0.00004 0.00000 0.00721 0.00674 -1.77402 D31 2.91527 0.00069 0.00000 0.03097 0.03102 2.94629 D32 -0.06464 0.00072 0.00000 0.04383 0.04399 -0.02064 D33 -0.57921 0.00058 0.00000 -0.01617 -0.01614 -0.59534 D34 2.72407 0.00061 0.00000 -0.00331 -0.00316 2.72091 D35 -1.14812 -0.00029 0.00000 0.06904 0.06929 -1.07882 D36 1.09052 -0.00004 0.00000 0.06467 0.06475 1.15527 D37 -3.06978 -0.00060 0.00000 0.05379 0.05384 -3.01594 D38 3.02456 -0.00013 0.00000 0.05734 0.05731 3.08187 D39 -1.01998 0.00011 0.00000 0.05297 0.05276 -0.96722 D40 1.10290 -0.00045 0.00000 0.04209 0.04185 1.14475 D41 0.96187 0.00035 0.00000 0.06856 0.06861 1.03048 D42 -3.08268 0.00059 0.00000 0.06418 0.06407 -3.01861 D43 -0.95979 0.00003 0.00000 0.05330 0.05315 -0.90664 D44 2.65124 0.00036 0.00000 0.04811 0.04787 2.69912 D45 -1.62102 0.00022 0.00000 0.04775 0.04759 -1.57343 D46 0.49157 0.00010 0.00000 0.04634 0.04638 0.53795 D47 0.96490 -0.00034 0.00000 0.01622 0.01644 0.98133 D48 2.97582 -0.00049 0.00000 0.01586 0.01616 2.99198 D49 -1.19477 -0.00060 0.00000 0.01445 0.01495 -1.17983 D50 -0.82832 0.00023 0.00000 0.00659 0.00666 -0.82166 D51 1.18260 0.00009 0.00000 0.00623 0.00638 1.18898 D52 -2.98799 -0.00003 0.00000 0.00482 0.00517 -2.98282 D53 0.12955 -0.00111 0.00000 -0.07879 -0.07917 0.05038 D54 -1.66895 -0.00038 0.00000 -0.08596 -0.08584 -1.75478 D55 1.92186 -0.00062 0.00000 -0.04438 -0.04440 1.87747 D56 1.90327 -0.00095 0.00000 -0.06545 -0.06595 1.83732 D57 0.10478 -0.00023 0.00000 -0.07262 -0.07262 0.03216 D58 -2.58760 -0.00046 0.00000 -0.03105 -0.03118 -2.61878 D59 -1.76693 -0.00048 0.00000 -0.04730 -0.04770 -1.81462 D60 2.71777 0.00024 0.00000 -0.05447 -0.05437 2.66340 D61 0.02539 0.00000 0.00000 -0.01289 -0.01293 0.01246 D62 -1.97616 0.00002 0.00000 0.03133 0.03202 -1.94414 D63 1.16391 0.00032 0.00000 0.04342 0.04410 1.20800 D64 2.64694 0.00024 0.00000 0.03007 0.03011 2.67705 D65 -0.49617 0.00055 0.00000 0.04215 0.04218 -0.45400 D66 -0.00406 -0.00027 0.00000 0.01703 0.01692 0.01285 D67 3.13600 0.00004 0.00000 0.02911 0.02899 -3.11819 D68 1.87643 0.00022 0.00000 0.02646 0.02575 1.90218 D69 -1.27532 0.00026 0.00000 0.03584 0.03528 -1.24004 D70 -0.03875 0.00027 0.00000 0.00475 0.00488 -0.03387 D71 3.09268 0.00032 0.00000 0.01413 0.01442 3.10710 D72 -2.75809 -0.00025 0.00000 0.04223 0.04201 -2.71607 D73 0.37335 -0.00020 0.00000 0.05162 0.05155 0.42489 D74 0.10194 0.00007 0.00000 -0.04928 -0.04934 0.05260 D75 2.27879 -0.00015 0.00000 -0.05943 -0.05961 2.21918 D76 -1.97154 0.00001 0.00000 -0.05899 -0.05913 -2.03067 D77 -2.05983 -0.00009 0.00000 -0.04884 -0.04870 -2.10854 D78 0.11701 -0.00032 0.00000 -0.05899 -0.05898 0.05804 D79 2.14987 -0.00015 0.00000 -0.05856 -0.05850 2.09137 D80 2.20023 -0.00017 0.00000 -0.05328 -0.05323 2.14700 D81 -1.90610 -0.00039 0.00000 -0.06343 -0.06350 -1.96961 D82 0.12676 -0.00022 0.00000 -0.06300 -0.06303 0.06373 D83 -0.02027 0.00045 0.00000 -0.01390 -0.01380 -0.03408 D84 3.12259 0.00019 0.00000 -0.02404 -0.02329 3.09930 D85 0.03608 -0.00044 0.00000 0.00592 0.00576 0.04184 D86 -3.09773 -0.00044 0.00000 -0.00110 -0.00154 -3.09926 Item Value Threshold Converged? Maximum Force 0.008055 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.188447 0.001800 NO RMS Displacement 0.043026 0.001200 NO Predicted change in Energy=-7.962586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.207859 -0.687239 -0.771838 2 6 0 -1.305405 -1.359103 0.055549 3 6 0 -1.287466 1.350672 0.086990 4 6 0 -2.201817 0.709400 -0.751926 5 1 0 -2.790375 -1.227797 -1.531766 6 1 0 -2.779622 1.279054 -1.494044 7 6 0 0.422160 -0.712532 -1.073250 8 1 0 0.120846 -1.375043 -1.888143 9 6 0 0.408736 0.696507 -1.106989 10 1 0 0.068926 1.313974 -1.941621 11 1 0 -1.112851 2.436437 0.008820 12 1 0 -1.148350 -2.444459 -0.054225 13 6 0 -0.921124 0.735749 1.393845 14 1 0 0.099110 1.086563 1.711656 15 1 0 -1.641792 1.126369 2.165613 16 6 0 -0.970047 -0.785498 1.387068 17 1 0 0.004144 -1.205067 1.758943 18 1 0 -1.762457 -1.133977 2.107659 19 6 0 1.510998 -1.111128 -0.138701 20 6 0 1.495216 1.168313 -0.211450 21 8 0 2.116832 0.050135 0.381916 22 8 0 1.978360 -2.169531 0.250118 23 8 0 1.944125 2.258220 0.105642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396565 0.000000 3 C 2.395368 2.710017 0.000000 4 C 1.396793 2.394634 1.396799 0.000000 5 H 1.099554 2.177601 3.395234 2.169627 0.000000 6 H 2.171359 3.396237 2.175162 1.099593 2.507158 7 C 2.647356 2.162573 2.919896 3.001732 3.285745 8 H 2.672467 2.410888 3.648838 3.321243 2.936646 9 C 2.978867 2.918100 2.174999 2.634620 3.757352 10 H 3.249153 3.608713 2.440575 2.633848 3.847620 11 H 3.400856 3.800709 1.102491 2.178817 4.314407 12 H 2.173787 1.102141 3.800305 3.397558 2.521833 13 C 2.893228 2.515376 1.490036 2.499040 3.988586 14 H 3.825731 3.270571 2.152181 3.392013 4.921907 15 H 3.498317 3.277667 2.120503 2.999921 4.531220 16 C 2.490524 1.488097 2.520750 2.885701 3.468258 17 H 3.400876 2.154112 3.315944 3.851741 4.317247 18 H 2.947790 2.114411 3.237623 3.430496 3.782967 19 C 3.796109 2.833964 3.734005 4.180354 4.522837 20 C 4.179698 3.781878 2.804575 3.764408 5.084375 21 O 4.536278 3.715397 3.656175 4.513419 5.419960 22 O 4.556974 3.387885 4.804587 5.173607 5.177142 23 O 5.165720 4.862816 3.356660 4.508115 6.103188 6 7 8 9 10 6 H 0.000000 7 C 3.794060 0.000000 8 H 3.951235 1.092594 0.000000 9 C 3.264169 1.409507 2.232578 0.000000 10 H 2.883708 2.232839 2.690050 1.092404 0.000000 11 H 2.525127 3.666489 4.432591 2.566635 2.541799 12 H 4.312618 2.550389 2.473411 3.660396 4.378338 13 C 3.476938 3.160457 4.038885 2.832709 3.527021 14 H 4.312849 3.331187 4.361024 2.862302 3.660472 15 H 3.835500 4.258132 5.079064 3.885791 4.453215 16 C 3.979666 2.827849 3.502088 3.212118 4.070309 17 H 4.949963 2.904935 3.652909 3.463127 4.477046 18 H 4.453045 3.881797 4.423955 4.289372 5.073765 19 C 5.095031 1.489237 2.250049 2.328112 3.348314 20 C 4.464477 2.330606 3.341984 1.484934 2.247001 21 O 5.385603 2.360313 3.341894 2.356316 3.345150 22 O 6.129701 2.509164 2.941722 3.538309 4.537010 23 O 5.082475 3.539990 4.527706 2.503365 2.932449 11 12 13 14 15 11 H 0.000000 12 H 4.881433 0.000000 13 C 2.201680 3.501751 0.000000 14 H 2.488103 4.140363 1.124701 0.000000 15 H 2.578335 4.233436 1.125865 1.799556 0.000000 16 C 3.507253 2.204829 1.522049 2.180153 2.170854 17 H 4.191797 2.480305 2.180868 2.294084 2.882721 18 H 4.192251 2.601583 2.171001 2.924559 2.264306 19 C 4.414925 2.976078 3.416851 3.201108 4.500704 20 C 2.908379 4.479429 2.933050 2.377841 3.936116 21 O 4.032925 4.132146 3.274636 2.629371 4.297338 22 O 5.552364 3.153494 4.260959 4.033586 5.257145 23 O 3.063696 5.630644 3.490994 2.712221 4.287583 16 17 18 19 20 16 C 0.000000 17 H 1.124001 0.000000 18 H 1.126322 1.802092 0.000000 19 C 2.930800 2.424971 3.970159 0.000000 20 C 3.528478 3.426175 4.614243 2.280656 0.000000 21 O 3.352229 2.816947 4.407856 1.409471 1.410251 22 O 3.449827 2.665384 4.303085 1.220584 3.404067 23 O 4.404392 4.300150 5.408680 3.405849 1.220640 21 22 23 21 O 0.000000 22 O 2.227883 0.000000 23 O 2.231993 4.430239 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334993 0.606096 -0.687839 2 6 0 1.414797 1.333288 0.070333 3 6 0 1.317841 -1.371812 0.201584 4 6 0 2.288048 -0.788076 -0.616340 5 1 0 2.967316 1.101180 -1.438891 6 1 0 2.883055 -1.401170 -1.308573 7 6 0 -0.276442 0.690407 -1.114208 8 1 0 0.081134 1.312748 -1.937976 9 6 0 -0.301819 -0.718739 -1.094879 10 1 0 0.058461 -1.376760 -1.888953 11 1 0 1.116017 -2.454698 0.155641 12 1 0 1.294135 2.417444 -0.087020 13 6 0 0.909126 -0.697454 1.465862 14 1 0 -0.134357 -1.008253 1.747815 15 1 0 1.581799 -1.077311 2.284881 16 6 0 1.001848 0.820543 1.404873 17 1 0 0.023893 1.280122 1.714340 18 1 0 1.769688 1.175075 2.148736 19 6 0 -1.395532 1.153760 -0.247739 20 6 0 -1.441671 -1.126393 -0.234887 21 8 0 -2.057828 0.030075 0.286401 22 8 0 -1.849903 2.238507 0.078901 23 8 0 -1.935805 -2.190844 0.100877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2222905 0.8825516 0.6767689 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 470.8275789952 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 -0.015837 0.003592 -0.018806 Ang= -2.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502314885553E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-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 0.001024842 0.000642699 0.000280353 2 6 -0.001053970 -0.000172824 -0.001960095 3 6 -0.000740945 -0.001423695 -0.001357459 4 6 0.002056870 0.000514063 0.001283745 5 1 0.000249585 -0.000275700 0.000288405 6 1 -0.000027065 0.000033661 0.000298897 7 6 -0.000479008 -0.001913966 0.000696332 8 1 0.000148726 -0.000151350 -0.000129309 9 6 -0.001933695 0.001768594 -0.000766323 10 1 -0.000026599 0.000095786 -0.000043831 11 1 -0.000472009 -0.000228747 -0.000755055 12 1 -0.000157925 -0.000108646 -0.000083785 13 6 -0.000002137 0.000213403 0.000266278 14 1 -0.000403515 -0.000145297 0.000561927 15 1 -0.000221078 -0.000110098 -0.000081770 16 6 0.000168179 0.000683161 0.000850549 17 1 -0.000053259 0.000196753 0.000037227 18 1 0.000189551 0.000084203 0.000290934 19 6 0.000987028 0.000291635 0.000150669 20 6 0.001657173 -0.000169888 0.001605928 21 8 0.000754126 0.000651799 -0.000618738 22 8 -0.001187106 -0.000846745 -0.000534805 23 8 -0.000477767 0.000371199 -0.000280075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002056870 RMS 0.000788830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002508591 RMS 0.000460642 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 8 9 10 11 12 13 15 16 17 18 19 20 23 24 25 26 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 --- -0.05709 0.00123 0.00405 0.01008 0.01073 Eigenvalues --- 0.01218 0.01489 0.01637 0.02016 0.02252 Eigenvalues --- 0.02664 0.02701 0.03141 0.03331 0.03429 Eigenvalues --- 0.03663 0.03801 0.03851 0.03894 0.03928 Eigenvalues --- 0.04095 0.04867 0.05115 0.05898 0.06560 Eigenvalues --- 0.06590 0.06980 0.07119 0.08218 0.08604 Eigenvalues --- 0.08864 0.09822 0.10308 0.10397 0.10808 Eigenvalues --- 0.12031 0.13377 0.13749 0.18661 0.25064 Eigenvalues --- 0.28111 0.29017 0.31510 0.32124 0.32210 Eigenvalues --- 0.32252 0.32853 0.33044 0.34479 0.34557 Eigenvalues --- 0.34738 0.36425 0.36605 0.36937 0.37245 Eigenvalues --- 0.40047 0.44992 0.47899 0.58361 0.67996 Eigenvalues --- 1.12153 1.12802 1.19290 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D73 D3 1 0.55891 0.53556 0.15927 -0.15653 -0.14316 D58 D20 D46 R7 D33 1 -0.12870 0.12202 -0.12044 -0.11761 0.10971 RFO step: Lambda0=6.908937926D-07 Lambda=-6.03782879D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05640465 RMS(Int)= 0.00120110 Iteration 2 RMS(Cart)= 0.00155803 RMS(Int)= 0.00031050 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00031050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63913 -0.00147 0.00000 -0.00818 -0.00807 2.63106 R2 2.63956 -0.00049 0.00000 0.00162 0.00194 2.64149 R3 2.07786 -0.00020 0.00000 -0.00031 -0.00031 2.07755 R4 4.08667 -0.00028 0.00000 0.03109 0.03100 4.11767 R5 2.08274 0.00009 0.00000 0.00043 0.00043 2.08318 R6 2.81210 0.00133 0.00000 0.00679 0.00671 2.81881 R7 2.63957 -0.00251 0.00000 -0.01194 -0.01175 2.62782 R8 4.11015 -0.00036 0.00000 -0.01175 -0.01182 4.09833 R9 2.08341 -0.00025 0.00000 -0.00059 -0.00059 2.08281 R10 2.81576 0.00042 0.00000 -0.00170 -0.00167 2.81409 R11 2.07793 -0.00017 0.00000 -0.00019 -0.00019 2.07773 R12 2.06470 0.00015 0.00000 -0.00038 -0.00038 2.06433 R13 2.66358 0.00128 0.00000 0.00030 0.00003 2.66361 R14 2.81425 -0.00034 0.00000 -0.00382 -0.00382 2.81043 R15 2.06434 0.00010 0.00000 0.00019 0.00019 2.06453 R16 2.80612 0.00155 0.00000 0.01275 0.01274 2.81886 R17 2.12538 -0.00025 0.00000 -0.00177 -0.00177 2.12361 R18 2.12758 0.00005 0.00000 0.00094 0.00094 2.12852 R19 2.87626 -0.00034 0.00000 0.00066 0.00060 2.87686 R20 2.12405 -0.00011 0.00000 0.00027 0.00027 2.12432 R21 2.12844 0.00003 0.00000 -0.00061 -0.00061 2.12783 R22 2.66351 0.00104 0.00000 0.00011 0.00012 2.66363 R23 2.30657 0.00011 0.00000 -0.00028 -0.00028 2.30628 R24 2.66499 0.00033 0.00000 -0.00305 -0.00304 2.66195 R25 2.30668 0.00008 0.00000 -0.00029 -0.00029 2.30639 A1 2.05985 0.00019 0.00000 0.00192 0.00163 2.06148 A2 2.11213 -0.00054 0.00000 -0.00811 -0.00797 2.10417 A3 2.09868 0.00037 0.00000 0.00577 0.00588 2.10456 A4 1.63398 -0.00064 0.00000 -0.02511 -0.02531 1.60867 A5 2.10230 0.00015 0.00000 0.00124 0.00134 2.10364 A6 2.08322 -0.00034 0.00000 0.00779 0.00752 2.09074 A7 1.69976 -0.00015 0.00000 0.00780 0.00822 1.70797 A8 1.74343 0.00087 0.00000 0.00004 -0.00024 1.74319 A9 2.02261 0.00017 0.00000 -0.00169 -0.00166 2.02095 A10 1.61353 -0.00063 0.00000 0.00860 0.00835 1.62188 A11 2.10974 -0.00027 0.00000 -0.01523 -0.01511 2.09463 A12 2.09236 0.00007 0.00000 -0.00125 -0.00140 2.09096 A13 1.70496 -0.00019 0.00000 -0.00443 -0.00402 1.70095 A14 1.73717 0.00100 0.00000 0.00524 0.00495 1.74212 A15 2.01493 0.00014 0.00000 0.01246 0.01249 2.02741 A16 2.06059 0.00048 0.00000 0.00209 0.00185 2.06245 A17 2.10146 -0.00010 0.00000 -0.00127 -0.00121 2.10025 A18 2.10770 -0.00035 0.00000 0.00061 0.00071 2.10842 A19 1.55850 -0.00009 0.00000 0.00521 0.00574 1.56425 A20 1.87944 -0.00033 0.00000 -0.00675 -0.00803 1.87141 A21 1.74822 0.00054 0.00000 -0.02077 -0.02020 1.72801 A22 2.19652 0.00011 0.00000 0.00425 0.00424 2.20076 A23 2.10293 -0.00029 0.00000 0.00154 0.00135 2.10428 A24 1.86455 0.00013 0.00000 0.00453 0.00458 1.86913 A25 1.87020 -0.00015 0.00000 0.00864 0.00734 1.87755 A26 1.57762 -0.00024 0.00000 -0.02107 -0.02048 1.55714 A27 1.71527 0.00067 0.00000 0.03434 0.03494 1.75022 A28 2.19728 0.00011 0.00000 0.00294 0.00293 2.20021 A29 1.87153 -0.00034 0.00000 -0.00931 -0.00937 1.86216 A30 2.10456 0.00014 0.00000 -0.00210 -0.00213 2.10243 A31 1.91998 0.00038 0.00000 0.00833 0.00858 1.92856 A32 1.87618 0.00002 0.00000 -0.00376 -0.00359 1.87259 A33 1.98304 -0.00019 0.00000 -0.00388 -0.00458 1.97845 A34 1.85326 -0.00010 0.00000 0.00043 0.00033 1.85360 A35 1.92002 -0.00012 0.00000 -0.00045 -0.00036 1.91966 A36 1.90630 0.00002 0.00000 -0.00054 -0.00022 1.90608 A37 1.97848 -0.00025 0.00000 0.00526 0.00445 1.98293 A38 1.92567 0.00029 0.00000 -0.00341 -0.00315 1.92252 A39 1.86988 0.00016 0.00000 0.00421 0.00445 1.87433 A40 1.92171 0.00000 0.00000 -0.00335 -0.00322 1.91848 A41 1.90604 -0.00009 0.00000 -0.00019 0.00014 1.90617 A42 1.85731 -0.00010 0.00000 -0.00278 -0.00290 1.85441 A43 1.90238 0.00030 0.00000 0.00408 0.00399 1.90637 A44 2.36306 -0.00188 0.00000 -0.02797 -0.02795 2.33511 A45 2.01771 0.00158 0.00000 0.02398 0.02400 2.04171 A46 1.90110 -0.00006 0.00000 0.00644 0.00635 1.90746 A47 2.35951 -0.00072 0.00000 -0.02017 -0.02013 2.33938 A48 2.02257 0.00078 0.00000 0.01373 0.01377 2.03635 A49 1.88430 -0.00002 0.00000 -0.00502 -0.00508 1.87921 D1 -1.19344 -0.00054 0.00000 -0.00502 -0.00444 -1.19788 D2 -2.95201 0.00000 0.00000 0.00093 0.00111 -2.95090 D3 0.61259 0.00002 0.00000 -0.01833 -0.01838 0.59421 D4 1.77914 -0.00038 0.00000 -0.00726 -0.00687 1.77227 D5 0.02056 0.00015 0.00000 -0.00131 -0.00132 0.01925 D6 -2.69801 0.00018 0.00000 -0.02057 -0.02081 -2.71882 D7 0.00771 -0.00006 0.00000 -0.01220 -0.01223 -0.00452 D8 2.97529 0.00011 0.00000 -0.00295 -0.00317 2.97212 D9 -2.96622 -0.00013 0.00000 -0.00858 -0.00841 -2.97463 D10 0.00135 0.00004 0.00000 0.00067 0.00066 0.00201 D11 -1.23633 -0.00014 0.00000 0.06647 0.06637 -1.16996 D12 0.99161 -0.00014 0.00000 0.07153 0.07130 1.06291 D13 2.93703 0.00013 0.00000 0.06578 0.06572 3.00275 D14 0.88167 -0.00013 0.00000 0.06415 0.06415 0.94582 D15 3.10961 -0.00013 0.00000 0.06921 0.06908 -3.10450 D16 -1.22815 0.00013 0.00000 0.06346 0.06349 -1.16466 D17 2.94120 0.00021 0.00000 0.06447 0.06457 3.00577 D18 -1.11404 0.00021 0.00000 0.06953 0.06950 -1.04455 D19 0.83138 0.00048 0.00000 0.06378 0.06391 0.89529 D20 -0.61868 0.00023 0.00000 0.06184 0.06186 -0.55682 D21 -2.78310 0.00019 0.00000 0.06499 0.06525 -2.71784 D22 1.48519 0.00007 0.00000 0.06770 0.06785 1.55304 D23 1.12460 -0.00009 0.00000 0.03437 0.03385 1.15844 D24 -1.03982 -0.00013 0.00000 0.03752 0.03724 -1.00258 D25 -3.05472 -0.00026 0.00000 0.04023 0.03984 -3.01488 D26 2.92719 0.00025 0.00000 0.04286 0.04268 2.96986 D27 0.76277 0.00021 0.00000 0.04602 0.04607 0.80884 D28 -1.25213 0.00009 0.00000 0.04873 0.04867 -1.20346 D29 1.19291 0.00059 0.00000 0.00714 0.00663 1.19954 D30 -1.77402 0.00039 0.00000 -0.00195 -0.00228 -1.77630 D31 2.94629 -0.00006 0.00000 0.00489 0.00464 2.95093 D32 -0.02064 -0.00026 0.00000 -0.00420 -0.00427 -0.02491 D33 -0.59534 -0.00021 0.00000 -0.00390 -0.00390 -0.59925 D34 2.72091 -0.00041 0.00000 -0.01299 -0.01281 2.70810 D35 -1.07882 -0.00004 0.00000 0.06748 0.06776 -1.01106 D36 1.15527 -0.00006 0.00000 0.06443 0.06461 1.21988 D37 -3.01594 0.00011 0.00000 0.06192 0.06186 -2.95408 D38 3.08187 0.00038 0.00000 0.08198 0.08215 -3.11916 D39 -0.96722 0.00036 0.00000 0.07893 0.07899 -0.88822 D40 1.14475 0.00053 0.00000 0.07642 0.07625 1.22100 D41 1.03048 0.00004 0.00000 0.06889 0.06900 1.09948 D42 -3.01861 0.00002 0.00000 0.06584 0.06584 -2.95277 D43 -0.90664 0.00019 0.00000 0.06333 0.06310 -0.84354 D44 2.69912 0.00009 0.00000 0.04969 0.04950 2.74861 D45 -1.57343 0.00017 0.00000 0.05246 0.05236 -1.52107 D46 0.53795 0.00009 0.00000 0.04669 0.04673 0.58469 D47 0.98133 0.00021 0.00000 0.03667 0.03698 1.01832 D48 2.99198 0.00029 0.00000 0.03944 0.03985 3.03182 D49 -1.17983 0.00021 0.00000 0.03368 0.03422 -1.14561 D50 -0.82166 -0.00015 0.00000 0.03541 0.03531 -0.78635 D51 1.18898 -0.00006 0.00000 0.03818 0.03818 1.22716 D52 -2.98282 -0.00015 0.00000 0.03242 0.03255 -2.95027 D53 0.05038 -0.00001 0.00000 -0.08056 -0.08049 -0.03011 D54 -1.75478 0.00037 0.00000 -0.06108 -0.06071 -1.81549 D55 1.87747 0.00054 0.00000 -0.04233 -0.04211 1.83536 D56 1.83732 -0.00035 0.00000 -0.07706 -0.07735 1.75997 D57 0.03216 0.00003 0.00000 -0.05758 -0.05757 -0.02541 D58 -2.61878 0.00020 0.00000 -0.03883 -0.03897 -2.65775 D59 -1.81462 -0.00054 0.00000 -0.05628 -0.05639 -1.87101 D60 2.66340 -0.00016 0.00000 -0.03680 -0.03660 2.62679 D61 0.01246 0.00001 0.00000 -0.01805 -0.01800 -0.00554 D62 -1.94414 -0.00009 0.00000 0.02290 0.02392 -1.92021 D63 1.20800 -0.00005 0.00000 0.01147 0.01234 1.22034 D64 2.67705 -0.00024 0.00000 0.02900 0.02910 2.70615 D65 -0.45400 -0.00020 0.00000 0.01756 0.01751 -0.43648 D66 0.01285 -0.00019 0.00000 0.00867 0.00859 0.02144 D67 -3.11819 -0.00016 0.00000 -0.00276 -0.00300 -3.12119 D68 1.90218 0.00018 0.00000 0.04174 0.04072 1.94290 D69 -1.24004 -0.00003 0.00000 0.04603 0.04517 -1.19487 D70 -0.03387 0.00018 0.00000 0.02164 0.02181 -0.01206 D71 3.10710 -0.00003 0.00000 0.02592 0.02626 3.13335 D72 -2.71607 0.00033 0.00000 0.03733 0.03728 -2.67880 D73 0.42489 0.00013 0.00000 0.04162 0.04173 0.46662 D74 0.05260 -0.00009 0.00000 -0.07053 -0.07049 -0.01789 D75 2.21918 0.00011 0.00000 -0.07372 -0.07386 2.14532 D76 -2.03067 -0.00006 0.00000 -0.07910 -0.07911 -2.10978 D77 -2.10854 -0.00036 0.00000 -0.07829 -0.07813 -2.18667 D78 0.05804 -0.00016 0.00000 -0.08148 -0.08149 -0.02345 D79 2.09137 -0.00033 0.00000 -0.08687 -0.08674 2.00463 D80 2.14700 -0.00018 0.00000 -0.07825 -0.07819 2.06881 D81 -1.96961 0.00002 0.00000 -0.08144 -0.08156 -2.05116 D82 0.06373 -0.00015 0.00000 -0.08682 -0.08681 -0.02308 D83 -0.03408 0.00029 0.00000 0.00493 0.00520 -0.02888 D84 3.09930 0.00024 0.00000 0.01351 0.01425 3.11355 D85 0.04184 -0.00030 0.00000 -0.01612 -0.01642 0.02542 D86 -3.09926 -0.00014 0.00000 -0.01946 -0.01999 -3.11925 Item Value Threshold Converged? Maximum Force 0.002509 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.254228 0.001800 NO RMS Displacement 0.056417 0.001200 NO Predicted change in Energy=-3.720857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.193470 -0.707303 -0.757698 2 6 0 -1.292989 -1.354358 0.084285 3 6 0 -1.306086 1.355924 0.066011 4 6 0 -2.197461 0.690469 -0.768456 5 1 0 -2.764215 -1.274064 -1.507160 6 1 0 -2.774409 1.238315 -1.527320 7 6 0 0.413965 -0.697753 -1.100252 8 1 0 0.074275 -1.327519 -1.925679 9 6 0 0.419474 0.711597 -1.078861 10 1 0 0.105495 1.368395 -1.893477 11 1 0 -1.153521 2.441907 -0.044259 12 1 0 -1.127284 -2.440793 -0.001852 13 6 0 -0.961058 0.775855 1.393436 14 1 0 0.026121 1.174924 1.752703 15 1 0 -1.733267 1.139230 2.128519 16 6 0 -0.940472 -0.746359 1.399991 17 1 0 0.066032 -1.114347 1.739445 18 1 0 -1.685188 -1.123809 2.155507 19 6 0 1.509065 -1.152850 -0.202782 20 6 0 1.518528 1.121866 -0.157526 21 8 0 2.139444 -0.028435 0.367393 22 8 0 1.939358 -2.249639 0.115587 23 8 0 1.957950 2.198768 0.212308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392294 0.000000 3 C 2.392248 2.710375 0.000000 4 C 1.397819 2.393022 1.390580 0.000000 5 H 1.099391 2.168790 3.393794 2.174001 0.000000 6 H 2.171459 3.393204 2.169909 1.099490 2.512480 7 C 2.629858 2.178979 2.921701 2.976037 3.255539 8 H 2.625170 2.431068 3.615673 3.251496 2.869677 9 C 2.990636 2.924656 2.168744 2.635365 3.776529 10 H 3.299054 3.644268 2.415017 2.651200 3.920085 11 H 3.392346 3.801001 1.102178 2.163749 4.306142 12 H 2.170954 1.102369 3.801530 3.396728 2.511324 13 C 2.888940 2.522274 1.489155 2.491939 3.983340 14 H 3.843368 3.304684 2.156958 3.396359 4.940670 15 H 3.457126 3.254338 2.117400 2.968051 4.483860 16 C 2.495426 1.491648 2.516500 2.889059 3.472180 17 H 3.392162 2.155017 3.284103 3.830187 4.310018 18 H 2.986402 2.120598 3.264780 3.479021 3.821257 19 C 3.770306 2.823919 3.780379 4.178055 4.469565 20 C 4.181507 3.754303 2.843097 3.790504 5.089586 21 O 4.527786 3.690504 3.725448 4.540454 5.395500 22 O 4.496854 3.354187 4.851334 5.151605 5.070370 23 O 5.159501 4.817645 3.374274 4.528168 6.108681 6 7 8 9 10 6 H 0.000000 7 C 3.754527 0.000000 8 H 3.854504 1.092394 0.000000 9 C 3.267941 1.409524 2.234784 0.000000 10 H 2.906001 2.234576 2.696288 1.092504 0.000000 11 H 2.505071 3.664642 4.388144 2.557086 2.481362 12 H 4.309977 2.572959 2.526704 3.672870 4.428081 13 C 3.468851 3.206352 4.063573 2.832358 3.506057 14 H 4.313413 3.434632 4.449162 2.896058 3.652171 15 H 3.802493 4.290697 5.078247 3.886445 4.428320 16 C 3.983893 2.843955 3.525273 3.181164 4.051317 17 H 4.926954 2.891105 3.671328 3.376662 4.400419 18 H 4.508796 3.897170 4.448966 4.273109 5.080541 19 C 5.081360 1.487215 2.248890 2.330426 3.344418 20 C 4.507683 2.328048 3.348391 1.491676 2.251880 21 O 5.416692 2.362043 3.348242 2.365924 3.346583 22 O 6.089709 2.492676 2.914722 3.536336 4.526539 23 O 5.132641 3.535045 4.533644 2.499141 2.924968 11 12 13 14 15 11 H 0.000000 12 H 4.882955 0.000000 13 C 2.209013 3.510169 0.000000 14 H 2.495170 4.181174 1.123766 0.000000 15 H 2.598854 4.209781 1.126364 1.799433 0.000000 16 C 3.506607 2.207072 1.522368 2.179458 2.171341 17 H 4.161233 2.493106 2.178876 2.289658 2.909891 18 H 4.223266 2.588417 2.171139 2.893960 2.263710 19 C 4.476245 2.941004 3.517004 3.382539 4.604488 20 C 2.982480 4.440394 2.945090 2.424680 3.974982 21 O 4.137109 4.077662 3.363445 2.798802 4.411678 22 O 5.621571 3.074838 4.381658 4.250677 5.387439 23 O 3.131485 5.575846 3.455481 2.674516 4.291803 16 17 18 19 20 16 C 0.000000 17 H 1.124142 0.000000 18 H 1.125999 1.799992 0.000000 19 C 2.955393 2.419932 3.970595 0.000000 20 C 3.458730 3.272445 4.544995 2.275186 0.000000 21 O 3.326794 2.713074 4.361767 1.409534 1.408642 22 O 3.493274 2.726747 4.308840 1.220433 3.408626 23 O 4.299444 4.109530 5.299811 3.406926 1.220486 21 22 23 21 O 0.000000 22 O 2.244367 0.000000 23 O 2.239962 4.449497 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.286935 0.751864 -0.645227 2 6 0 1.343787 1.365017 0.175138 3 6 0 1.398742 -1.343522 0.091876 4 6 0 2.312569 -0.645015 -0.689610 5 1 0 2.878525 1.345060 -1.357126 6 1 0 2.927650 -1.165651 -1.437602 7 6 0 -0.304271 0.713791 -1.092838 8 1 0 0.058556 1.368568 -1.888418 9 6 0 -0.289238 -0.695594 -1.105771 10 1 0 0.066998 -1.327489 -1.922698 11 1 0 1.267210 -2.428497 -0.050686 12 1 0 1.165187 2.450789 0.108680 13 6 0 0.992143 -0.801469 1.417937 14 1 0 -0.002442 -1.223287 1.727326 15 1 0 1.739766 -1.171942 2.174578 16 6 0 0.948208 0.719671 1.460462 17 1 0 -0.076535 1.064813 1.767828 18 1 0 1.656302 1.088823 2.254317 19 6 0 -1.441165 1.130925 -0.229542 20 6 0 -1.417902 -1.144119 -0.239722 21 8 0 -2.076701 -0.016102 0.287379 22 8 0 -1.900443 2.213273 0.097634 23 8 0 -1.855365 -2.235980 0.085934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2171352 0.8822473 0.6758042 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 470.5297212156 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999601 -0.022752 -0.002366 -0.016541 Ang= -3.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502728122288E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 -0.000134619 -0.000570213 -0.000265202 2 6 -0.000605090 0.000035559 0.002474223 3 6 0.000490484 0.002621578 0.001825963 4 6 -0.002354586 -0.001503475 -0.001691038 5 1 -0.000255856 0.000357367 -0.000255196 6 1 0.000030779 -0.000054179 -0.000226247 7 6 0.000290492 0.002490426 -0.000982230 8 1 0.000057038 -0.000096335 0.000137947 9 6 0.003027434 -0.002367793 0.000081443 10 1 0.000015741 0.000134489 0.000200758 11 1 0.000536870 0.000303247 0.000710432 12 1 0.000335204 0.000202273 -0.000113591 13 6 -0.000074753 -0.000623743 0.000132338 14 1 0.000118165 0.000150167 -0.000332290 15 1 -0.000005952 -0.000095252 -0.000076519 16 6 0.000333461 -0.000544656 -0.001012334 17 1 -0.000027762 -0.000091314 -0.000060814 18 1 -0.000107604 0.000040186 -0.000203649 19 6 -0.001989220 -0.001787977 -0.000573517 20 6 -0.003261285 0.002013478 -0.001316733 21 8 0.000378935 -0.000816390 -0.000691574 22 8 0.001897634 0.001173377 0.001521343 23 8 0.001304491 -0.000970820 0.000716486 ------------------------------------------------------------------- Cartesian Forces: Max 0.003261285 RMS 0.001137107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003484027 RMS 0.000574442 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 8 9 10 11 12 13 15 16 17 18 19 20 22 23 24 25 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 --- -0.05214 -0.00020 0.00404 0.00745 0.01063 Eigenvalues --- 0.01221 0.01433 0.01598 0.01982 0.02244 Eigenvalues --- 0.02611 0.02676 0.03154 0.03351 0.03377 Eigenvalues --- 0.03646 0.03767 0.03879 0.03890 0.03951 Eigenvalues --- 0.04366 0.04720 0.05095 0.05893 0.06543 Eigenvalues --- 0.06626 0.07076 0.07128 0.08304 0.08620 Eigenvalues --- 0.08891 0.09735 0.10409 0.10491 0.11994 Eigenvalues --- 0.12672 0.13347 0.13884 0.18662 0.25157 Eigenvalues --- 0.28122 0.28993 0.31540 0.32124 0.32210 Eigenvalues --- 0.32252 0.32870 0.33056 0.34511 0.34558 Eigenvalues --- 0.34869 0.36429 0.36612 0.36946 0.37291 Eigenvalues --- 0.40110 0.45063 0.48064 0.58403 0.68001 Eigenvalues --- 1.12110 1.12805 1.19109 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D73 D3 1 0.55135 0.54119 0.15909 -0.15863 -0.14836 D58 D20 D65 D72 D46 1 -0.13273 0.13035 0.11801 -0.11587 -0.11530 RFO step: Lambda0=2.108799414D-05 Lambda=-5.62594924D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08779039 RMS(Int)= 0.00516240 Iteration 2 RMS(Cart)= 0.00577454 RMS(Int)= 0.00099961 Iteration 3 RMS(Cart)= 0.00002827 RMS(Int)= 0.00099917 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00099917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63106 0.00088 0.00000 -0.00854 -0.00863 2.62242 R2 2.64149 0.00006 0.00000 -0.01015 -0.00993 2.63157 R3 2.07755 0.00012 0.00000 0.00158 0.00158 2.07913 R4 4.11767 0.00088 0.00000 -0.03944 -0.03976 4.07791 R5 2.08318 -0.00014 0.00000 0.00065 0.00065 2.08383 R6 2.81881 -0.00118 0.00000 -0.00759 -0.00754 2.81127 R7 2.62782 0.00303 0.00000 0.03147 0.03177 2.65958 R8 4.09833 0.00126 0.00000 -0.01560 -0.01555 4.08278 R9 2.08281 0.00030 0.00000 -0.00075 -0.00075 2.08206 R10 2.81409 -0.00006 0.00000 -0.00516 -0.00499 2.80910 R11 2.07773 0.00011 0.00000 -0.00104 -0.00104 2.07669 R12 2.06433 -0.00007 0.00000 0.00013 0.00013 2.06446 R13 2.66361 -0.00033 0.00000 0.03031 0.02965 2.69326 R14 2.81043 0.00078 0.00000 -0.00040 -0.00069 2.80974 R15 2.06453 -0.00007 0.00000 -0.00131 -0.00131 2.06322 R16 2.81886 -0.00136 0.00000 -0.00980 -0.00962 2.80924 R17 2.12361 0.00005 0.00000 0.00075 0.00075 2.12436 R18 2.12852 -0.00008 0.00000 0.00029 0.00029 2.12881 R19 2.87686 0.00013 0.00000 -0.00287 -0.00265 2.87421 R20 2.12432 -0.00001 0.00000 0.00356 0.00356 2.12788 R21 2.12783 -0.00008 0.00000 -0.00246 -0.00246 2.12537 R22 2.66363 -0.00102 0.00000 -0.00223 -0.00223 2.66140 R23 2.30628 0.00001 0.00000 0.00132 0.00132 2.30760 R24 2.66195 -0.00015 0.00000 0.00373 0.00403 2.66598 R25 2.30639 -0.00017 0.00000 0.00056 0.00056 2.30695 A1 2.06148 0.00006 0.00000 0.00382 0.00272 2.06420 A2 2.10417 0.00049 0.00000 -0.00434 -0.00382 2.10035 A3 2.10456 -0.00054 0.00000 0.00113 0.00169 2.10625 A4 1.60867 0.00036 0.00000 -0.00078 0.00011 1.60878 A5 2.10364 -0.00021 0.00000 -0.01762 -0.01763 2.08601 A6 2.09074 0.00036 0.00000 0.02932 0.02782 2.11856 A7 1.70797 -0.00006 0.00000 0.04350 0.04385 1.75182 A8 1.74319 -0.00049 0.00000 -0.04104 -0.04181 1.70138 A9 2.02095 -0.00008 0.00000 -0.01233 -0.01065 2.01030 A10 1.62188 0.00027 0.00000 0.01197 0.01291 1.63479 A11 2.09463 0.00043 0.00000 -0.00300 -0.00297 2.09167 A12 2.09096 -0.00036 0.00000 -0.02176 -0.02310 2.06786 A13 1.70095 0.00015 0.00000 -0.00469 -0.00459 1.69635 A14 1.74212 -0.00054 0.00000 0.01379 0.01272 1.75485 A15 2.02741 -0.00002 0.00000 0.01607 0.01716 2.04458 A16 2.06245 -0.00046 0.00000 -0.00452 -0.00538 2.05706 A17 2.10025 0.00012 0.00000 0.00814 0.00834 2.10859 A18 2.10842 0.00032 0.00000 0.00114 0.00135 2.10976 A19 1.56425 -0.00008 0.00000 -0.03475 -0.03414 1.53010 A20 1.87141 0.00026 0.00000 0.00692 0.00546 1.87687 A21 1.72801 -0.00023 0.00000 0.01808 0.01949 1.74750 A22 2.20076 0.00015 0.00000 0.00994 0.01090 2.21166 A23 2.10428 0.00001 0.00000 -0.00189 -0.00166 2.10263 A24 1.86913 -0.00013 0.00000 -0.00120 -0.00266 1.86647 A25 1.87755 -0.00009 0.00000 -0.01222 -0.01321 1.86434 A26 1.55714 0.00011 0.00000 -0.00375 -0.00341 1.55373 A27 1.75022 -0.00035 0.00000 0.00586 0.00663 1.75684 A28 2.20021 0.00006 0.00000 -0.00361 -0.00280 2.19742 A29 1.86216 0.00045 0.00000 0.00433 0.00322 1.86538 A30 2.10243 -0.00039 0.00000 0.00498 0.00517 2.10760 A31 1.92856 -0.00033 0.00000 0.00023 0.00174 1.93030 A32 1.87259 0.00002 0.00000 -0.01019 -0.00883 1.86376 A33 1.97845 0.00018 0.00000 0.00121 -0.00350 1.97496 A34 1.85360 0.00012 0.00000 0.00959 0.00889 1.86248 A35 1.91966 0.00011 0.00000 -0.00448 -0.00293 1.91672 A36 1.90608 -0.00010 0.00000 0.00421 0.00541 1.91149 A37 1.98293 0.00034 0.00000 -0.00006 -0.00500 1.97794 A38 1.92252 -0.00015 0.00000 -0.00938 -0.00798 1.91454 A39 1.87433 -0.00020 0.00000 0.01958 0.02093 1.89527 A40 1.91848 -0.00005 0.00000 -0.01082 -0.00957 1.90892 A41 1.90617 -0.00005 0.00000 0.01222 0.01361 1.91979 A42 1.85441 0.00011 0.00000 -0.01133 -0.01193 1.84248 A43 1.90637 -0.00074 0.00000 -0.01409 -0.01613 1.89024 A44 2.33511 0.00348 0.00000 0.07489 0.07454 2.40965 A45 2.04171 -0.00274 0.00000 -0.06074 -0.06067 1.98104 A46 1.90746 -0.00039 0.00000 -0.01396 -0.01467 1.89278 A47 2.33938 0.00221 0.00000 0.07894 0.07904 2.41842 A48 2.03635 -0.00182 0.00000 -0.06488 -0.06470 1.97164 A49 1.87921 0.00083 0.00000 0.02254 0.02164 1.90085 D1 -1.19788 0.00016 0.00000 0.01304 0.01357 -1.18432 D2 -2.95090 0.00005 0.00000 -0.03480 -0.03481 -2.98571 D3 0.59421 -0.00013 0.00000 -0.03029 -0.03100 0.56321 D4 1.77227 0.00014 0.00000 0.01719 0.01770 1.78996 D5 0.01925 0.00003 0.00000 -0.03065 -0.03068 -0.01143 D6 -2.71882 -0.00015 0.00000 -0.02614 -0.02687 -2.74569 D7 -0.00452 0.00013 0.00000 -0.03089 -0.03105 -0.03558 D8 2.97212 0.00004 0.00000 0.00148 0.00145 2.97357 D9 -2.97463 0.00004 0.00000 -0.03448 -0.03463 -3.00927 D10 0.00201 -0.00004 0.00000 -0.00211 -0.00213 -0.00012 D11 -1.16996 0.00014 0.00000 0.06066 0.06023 -1.10974 D12 1.06291 0.00033 0.00000 0.05946 0.06013 1.12304 D13 3.00275 0.00017 0.00000 0.06728 0.06671 3.06946 D14 0.94582 -0.00001 0.00000 0.04815 0.04836 0.99418 D15 -3.10450 0.00017 0.00000 0.04695 0.04827 -3.05623 D16 -1.16466 0.00001 0.00000 0.05477 0.05485 -1.10981 D17 3.00577 -0.00023 0.00000 0.03682 0.03756 3.04332 D18 -1.04455 -0.00005 0.00000 0.03561 0.03746 -1.00708 D19 0.89529 -0.00020 0.00000 0.04344 0.04404 0.93933 D20 -0.55682 -0.00005 0.00000 0.14032 0.14050 -0.41632 D21 -2.71784 -0.00011 0.00000 0.16184 0.16260 -2.55525 D22 1.55304 -0.00005 0.00000 0.16929 0.16942 1.72246 D23 1.15844 0.00017 0.00000 0.12222 0.12134 1.27978 D24 -1.00258 0.00011 0.00000 0.14374 0.14343 -0.85915 D25 -3.01488 0.00017 0.00000 0.15120 0.15025 -2.86462 D26 2.96986 -0.00019 0.00000 0.14640 0.14622 3.11608 D27 0.80884 -0.00025 0.00000 0.16792 0.16832 0.97716 D28 -1.20346 -0.00018 0.00000 0.17537 0.17514 -1.02832 D29 1.19954 -0.00031 0.00000 0.00990 0.00922 1.20876 D30 -1.77630 -0.00020 0.00000 -0.02331 -0.02399 -1.80029 D31 2.95093 0.00009 0.00000 0.01110 0.01107 2.96200 D32 -0.02491 0.00020 0.00000 -0.02211 -0.02214 -0.04706 D33 -0.59925 0.00024 0.00000 -0.00933 -0.00865 -0.60790 D34 2.70810 0.00034 0.00000 -0.04255 -0.04187 2.66623 D35 -1.01106 0.00018 0.00000 0.06249 0.06159 -0.94947 D36 1.21988 0.00026 0.00000 0.05436 0.05441 1.27429 D37 -2.95408 -0.00014 0.00000 0.05923 0.05961 -2.89448 D38 -3.11916 -0.00033 0.00000 0.06401 0.06290 -3.05626 D39 -0.88822 -0.00025 0.00000 0.05588 0.05572 -0.83250 D40 1.22100 -0.00065 0.00000 0.06074 0.06091 1.28192 D41 1.09948 -0.00022 0.00000 0.04516 0.04310 1.14258 D42 -2.95277 -0.00014 0.00000 0.03703 0.03592 -2.91684 D43 -0.84354 -0.00054 0.00000 0.04189 0.04112 -0.80243 D44 2.74861 -0.00010 0.00000 0.11658 0.11604 2.86465 D45 -1.52107 -0.00012 0.00000 0.12239 0.12254 -1.39853 D46 0.58469 -0.00012 0.00000 0.12141 0.12115 0.70583 D47 1.01832 0.00001 0.00000 0.09986 0.09965 1.11796 D48 3.03182 -0.00001 0.00000 0.10567 0.10614 3.13796 D49 -1.14561 -0.00001 0.00000 0.10469 0.10475 -1.04086 D50 -0.78635 0.00015 0.00000 0.09300 0.09260 -0.69375 D51 1.22716 0.00012 0.00000 0.09881 0.09909 1.32625 D52 -2.95027 0.00013 0.00000 0.09783 0.09770 -2.85257 D53 -0.03011 -0.00002 0.00000 -0.06692 -0.06686 -0.09697 D54 -1.81549 -0.00012 0.00000 -0.05025 -0.05039 -1.86588 D55 1.83536 -0.00027 0.00000 -0.06349 -0.06349 1.77187 D56 1.75997 0.00015 0.00000 -0.10262 -0.10264 1.65733 D57 -0.02541 0.00006 0.00000 -0.08595 -0.08617 -0.11158 D58 -2.65775 -0.00009 0.00000 -0.09920 -0.09927 -2.75701 D59 -1.87101 0.00018 0.00000 -0.08953 -0.08991 -1.96092 D60 2.62679 0.00009 0.00000 -0.07286 -0.07344 2.55335 D61 -0.00554 -0.00006 0.00000 -0.08610 -0.08654 -0.09208 D62 -1.92021 -0.00029 0.00000 0.09445 0.09535 -1.82486 D63 1.22034 -0.00006 0.00000 0.17507 0.17716 1.39751 D64 2.70615 -0.00006 0.00000 0.12489 0.12423 2.83038 D65 -0.43648 0.00017 0.00000 0.20551 0.20605 -0.23044 D66 0.02144 -0.00013 0.00000 0.10869 0.10820 0.12964 D67 -3.12119 0.00009 0.00000 0.18931 0.19001 -2.93118 D68 1.94290 0.00014 0.00000 0.02763 0.02602 1.96892 D69 -1.19487 -0.00015 0.00000 -0.00812 -0.00937 -1.20424 D70 -0.01206 0.00023 0.00000 0.03727 0.03678 0.02471 D71 3.13335 -0.00005 0.00000 0.00151 0.00139 3.13475 D72 -2.67880 -0.00004 0.00000 0.02793 0.02726 -2.65154 D73 0.46662 -0.00033 0.00000 -0.00783 -0.00812 0.45849 D74 -0.01789 -0.00012 0.00000 -0.17924 -0.17906 -0.19695 D75 2.14532 -0.00011 0.00000 -0.19994 -0.20023 1.94509 D76 -2.10978 -0.00004 0.00000 -0.21269 -0.21229 -2.32208 D77 -2.18667 0.00010 0.00000 -0.17698 -0.17654 -2.36321 D78 -0.02345 0.00011 0.00000 -0.19768 -0.19772 -0.22117 D79 2.00463 0.00018 0.00000 -0.21043 -0.20978 1.79485 D80 2.06881 -0.00004 0.00000 -0.18843 -0.18874 1.88007 D81 -2.05116 -0.00004 0.00000 -0.20914 -0.20991 -2.26107 D82 -0.02308 0.00003 0.00000 -0.22189 -0.22198 -0.24506 D83 -0.02888 0.00027 0.00000 -0.08511 -0.08623 -0.11511 D84 3.11355 0.00008 0.00000 -0.15050 -0.14591 2.96764 D85 0.02542 -0.00030 0.00000 0.03109 0.03213 0.05754 D86 -3.11925 -0.00006 0.00000 0.06019 0.05788 -3.06137 Item Value Threshold Converged? Maximum Force 0.003484 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.396342 0.001800 NO RMS Displacement 0.088411 0.001200 NO Predicted change in Energy=-4.840839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.205396 -0.709065 -0.745320 2 6 0 -1.301751 -1.331035 0.104601 3 6 0 -1.312408 1.376003 0.033698 4 6 0 -2.203659 0.682178 -0.805962 5 1 0 -2.790135 -1.301596 -1.464687 6 1 0 -2.785409 1.212954 -1.572454 7 6 0 0.380743 -0.707700 -1.094303 8 1 0 -0.026510 -1.318461 -1.903375 9 6 0 0.437983 0.715577 -1.046950 10 1 0 0.169873 1.394492 -1.858884 11 1 0 -1.159394 2.458372 -0.104095 12 1 0 -1.181043 -2.426291 0.061893 13 6 0 -1.027258 0.816846 1.381196 14 1 0 -0.107754 1.291899 1.820041 15 1 0 -1.890304 1.108642 2.043802 16 6 0 -0.875758 -0.696556 1.380959 17 1 0 0.195946 -0.964694 1.598872 18 1 0 -1.475453 -1.143231 2.221074 19 6 0 1.500204 -1.214409 -0.257180 20 6 0 1.509114 1.072532 -0.079892 21 8 0 2.089297 -0.119063 0.403607 22 8 0 2.069785 -2.273872 -0.046761 23 8 0 2.029571 2.076501 0.379984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387726 0.000000 3 C 2.398293 2.707988 0.000000 4 C 1.392565 2.386543 1.407391 0.000000 5 H 1.100229 2.163058 3.405639 2.170998 0.000000 6 H 2.171341 3.389046 2.185416 1.098939 2.516863 7 C 2.609579 2.157939 2.912209 2.948564 3.247209 8 H 2.541653 2.378731 3.558921 3.153862 2.798277 9 C 3.017952 2.922561 2.160516 2.652821 3.829391 10 H 3.362571 3.667349 2.404031 2.692525 4.023175 11 H 3.396756 3.797818 1.101781 2.176689 4.318320 12 H 2.156329 1.102715 3.804667 3.385483 2.486878 13 C 2.870276 2.513650 1.486513 2.487110 3.961640 14 H 3.871051 3.353825 2.156221 3.414743 4.970998 15 H 3.344031 3.171580 2.108546 2.898486 4.350683 16 C 2.507819 1.487657 2.510235 2.906347 3.482617 17 H 3.365564 2.147126 3.194333 3.775383 4.291338 18 H 3.085580 2.131877 3.340321 3.609064 3.916414 19 C 3.771620 2.827620 3.834792 4.197237 4.457879 20 C 4.173064 3.702990 2.840067 3.803187 5.102714 21 O 4.484698 3.613514 3.734120 4.531502 5.357030 22 O 4.605841 3.504155 4.976675 5.251375 5.155061 23 O 5.192362 4.773347 3.432117 4.612031 6.167975 6 7 8 9 10 6 H 0.000000 7 C 3.733906 0.000000 8 H 3.758869 1.092465 0.000000 9 C 3.303603 1.425214 2.255333 0.000000 10 H 2.974675 2.246834 2.720416 1.091808 0.000000 11 H 2.520133 3.657396 4.334202 2.545177 2.445011 12 H 4.299905 2.594132 2.534267 3.704337 4.484723 13 C 3.460065 3.230295 4.043444 2.837795 3.502131 14 H 4.322626 3.567972 4.548011 2.974830 3.690812 15 H 3.726849 4.278371 4.994474 3.889495 4.422330 16 C 4.001955 2.775940 3.448889 3.100771 3.995299 17 H 4.867025 2.711714 3.527091 3.143608 4.185991 18 H 4.653863 3.824510 4.375068 4.218577 5.078700 19 C 5.097893 1.486850 2.247585 2.340277 3.337904 20 C 4.548669 2.339119 3.376400 1.486587 2.249898 21 O 5.426034 2.347208 3.352217 2.351081 3.330752 22 O 6.169165 2.530435 2.958762 3.549643 4.511136 23 O 5.267044 3.555830 4.578969 2.534049 2.989338 11 12 13 14 15 11 H 0.000000 12 H 4.887530 0.000000 13 C 2.217692 3.504589 0.000000 14 H 2.483728 4.250643 1.124165 0.000000 15 H 2.639974 4.114215 1.126517 1.805862 0.000000 16 C 3.498486 2.196615 1.520966 2.176367 2.174260 17 H 4.056405 2.528768 2.171979 2.287653 2.974747 18 H 4.298587 2.528829 2.179031 2.821575 2.296619 19 C 4.537204 2.959653 3.632952 3.630696 4.710269 20 C 3.007004 4.415745 2.938254 2.504422 4.008419 21 O 4.177910 4.016863 3.397723 2.970544 4.476017 22 O 5.729312 3.256212 4.602529 4.576171 5.611966 23 O 3.248023 5.539346 3.454469 2.693979 4.366974 16 17 18 19 20 16 C 0.000000 17 H 1.126025 0.000000 18 H 1.124698 1.792368 0.000000 19 C 2.932041 2.282188 3.873157 0.000000 20 C 3.309285 2.948381 4.371692 2.293820 0.000000 21 O 3.174943 2.393435 4.130321 1.408352 1.410774 22 O 3.633529 2.816617 4.357767 1.221131 3.393209 23 O 4.139170 3.754562 5.103085 3.393567 1.220784 21 22 23 21 O 0.000000 22 O 2.201457 0.000000 23 O 2.196503 4.371438 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.251341 0.952129 -0.538614 2 6 0 1.257957 1.398117 0.321658 3 6 0 1.511452 -1.273767 -0.038857 4 6 0 2.375559 -0.418940 -0.748321 5 1 0 2.813886 1.667787 -1.156578 6 1 0 3.036736 -0.810637 -1.533869 7 6 0 -0.305668 0.775354 -1.028877 8 1 0 0.082799 1.504375 -1.743790 9 6 0 -0.238821 -0.644111 -1.137905 10 1 0 0.125491 -1.203432 -2.001898 11 1 0 1.461367 -2.342888 -0.300382 12 1 0 1.042871 2.477479 0.390183 13 6 0 1.116088 -0.894316 1.342962 14 1 0 0.222988 -1.490039 1.676478 15 1 0 1.970096 -1.185777 2.017322 16 6 0 0.831392 0.591823 1.496842 17 1 0 -0.268744 0.744132 1.682406 18 1 0 1.349810 0.989969 2.412084 19 6 0 -1.502998 1.090739 -0.205678 20 6 0 -1.317604 -1.194501 -0.275793 21 8 0 -2.022665 -0.116653 0.299894 22 8 0 -2.173220 2.069144 0.085332 23 8 0 -1.767801 -2.283257 0.043968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2403471 0.8676223 0.6702103 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 470.6328452230 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998995 -0.031267 0.003774 -0.031898 Ang= -5.14 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) = -0.463848147882E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 -0.007036826 0.005018354 -0.004904190 2 6 0.007527811 -0.006249642 0.005563861 3 6 -0.003656882 -0.005119338 -0.011230931 4 6 0.003762167 0.006281776 0.005798648 5 1 -0.000487739 0.000486650 -0.000103444 6 1 0.000906450 0.000123768 -0.000244251 7 6 0.000479772 0.004106554 -0.000030113 8 1 0.003467470 0.002026950 -0.003122797 9 6 -0.006992838 -0.007420962 0.004907748 10 1 0.000339975 -0.000474909 -0.000744144 11 1 -0.000164153 -0.000143817 0.001329632 12 1 0.001737451 -0.000565006 -0.000740027 13 6 0.000395640 0.000456244 0.002137252 14 1 -0.000043331 -0.000083085 -0.000517842 15 1 0.000431376 -0.000316190 0.000796373 16 6 0.000422959 0.000708352 0.002743592 17 1 -0.001466018 -0.000567919 0.002526865 18 1 -0.001638815 0.001052428 -0.000469511 19 6 0.006566410 0.005278635 -0.000035499 20 6 0.006909673 -0.007103293 0.001813678 21 8 0.002772798 0.000757630 0.000793320 22 8 -0.007764299 -0.004716362 -0.002542644 23 8 -0.006469050 0.006463181 -0.003725577 ------------------------------------------------------------------- Cartesian Forces: Max 0.011230931 RMS 0.003905530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012306458 RMS 0.002426355 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 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 --- -0.05214 -0.00261 0.00433 0.00983 0.01117 Eigenvalues --- 0.01221 0.01459 0.01601 0.01994 0.02232 Eigenvalues --- 0.02622 0.02695 0.03175 0.03352 0.03447 Eigenvalues --- 0.03653 0.03760 0.03873 0.03899 0.03954 Eigenvalues --- 0.04368 0.04742 0.05095 0.05888 0.06543 Eigenvalues --- 0.06628 0.07084 0.07135 0.08298 0.08649 Eigenvalues --- 0.08904 0.09757 0.10445 0.10547 0.11953 Eigenvalues --- 0.13205 0.13584 0.13989 0.18575 0.24962 Eigenvalues --- 0.28035 0.28932 0.31537 0.32123 0.32206 Eigenvalues --- 0.32239 0.32831 0.33043 0.34467 0.34515 Eigenvalues --- 0.34819 0.36427 0.36600 0.36923 0.37214 Eigenvalues --- 0.40086 0.45129 0.48061 0.58142 0.67975 Eigenvalues --- 1.12062 1.12792 1.18890 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D73 D3 1 0.55164 0.54025 0.15970 -0.15905 -0.14988 D58 D20 D72 D65 D46 1 -0.13290 0.13000 -0.11727 0.11705 -0.11595 RFO step: Lambda0=2.163841719D-06 Lambda=-7.65667199D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.06910661 RMS(Int)= 0.00323916 Iteration 2 RMS(Cart)= 0.00377917 RMS(Int)= 0.00077828 Iteration 3 RMS(Cart)= 0.00001052 RMS(Int)= 0.00077818 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62242 0.00907 0.00000 0.02753 0.02799 2.65041 R2 2.63157 -0.00126 0.00000 0.01153 0.01226 2.64383 R3 2.07913 0.00006 0.00000 -0.00120 -0.00120 2.07793 R4 4.07791 0.00300 0.00000 0.12133 0.12126 4.19917 R5 2.08383 0.00078 0.00000 -0.00004 -0.00004 2.08379 R6 2.81127 0.00269 0.00000 0.00097 0.00037 2.81163 R7 2.65958 -0.00925 0.00000 -0.03187 -0.03167 2.62792 R8 4.08278 -0.00077 0.00000 -0.04576 -0.04562 4.03716 R9 2.08206 -0.00033 0.00000 0.00196 0.00196 2.08403 R10 2.80910 0.00337 0.00000 0.02140 0.02116 2.83026 R11 2.07669 -0.00025 0.00000 0.00035 0.00035 2.07705 R12 2.06446 -0.00011 0.00000 -0.00335 -0.00335 2.06111 R13 2.69326 -0.00851 0.00000 -0.03475 -0.03402 2.65924 R14 2.80974 -0.00197 0.00000 -0.01016 -0.00996 2.79978 R15 2.06322 0.00017 0.00000 0.00607 0.00607 2.06929 R16 2.80924 -0.00090 0.00000 -0.00155 -0.00149 2.80775 R17 2.12436 -0.00027 0.00000 -0.00357 -0.00357 2.12079 R18 2.12881 0.00006 0.00000 -0.00011 -0.00011 2.12870 R19 2.87421 -0.00016 0.00000 0.00048 -0.00037 2.87384 R20 2.12788 -0.00077 0.00000 -0.00230 -0.00230 2.12557 R21 2.12537 0.00011 0.00000 0.00030 0.00030 2.12567 R22 2.66140 0.00364 0.00000 0.01569 0.01540 2.67679 R23 2.30760 0.00003 0.00000 -0.00181 -0.00181 2.30580 R24 2.66598 0.00255 0.00000 0.00198 0.00161 2.66759 R25 2.30695 0.00115 0.00000 0.00013 0.00013 2.30707 A1 2.06420 -0.00118 0.00000 0.00188 0.00118 2.06538 A2 2.10035 0.00124 0.00000 0.01229 0.01269 2.11304 A3 2.10625 -0.00015 0.00000 -0.01234 -0.01210 2.09416 A4 1.60878 -0.00208 0.00000 -0.02933 -0.02965 1.57913 A5 2.08601 0.00101 0.00000 0.00447 0.00442 2.09043 A6 2.11856 -0.00157 0.00000 -0.00255 -0.00277 2.11579 A7 1.75182 -0.00007 0.00000 -0.01226 -0.01151 1.74031 A8 1.70138 0.00249 0.00000 0.01521 0.01453 1.71590 A9 2.01030 0.00043 0.00000 0.00848 0.00843 2.01874 A10 1.63479 -0.00027 0.00000 0.01495 0.01405 1.64884 A11 2.09167 -0.00123 0.00000 0.02815 0.02759 2.11926 A12 2.06786 0.00178 0.00000 -0.01819 -0.01881 2.04906 A13 1.69635 0.00067 0.00000 0.02207 0.02279 1.71914 A14 1.75485 0.00057 0.00000 0.02122 0.02157 1.77642 A15 2.04458 -0.00096 0.00000 -0.03355 -0.03416 2.01042 A16 2.05706 0.00117 0.00000 -0.00448 -0.00549 2.05157 A17 2.10859 -0.00028 0.00000 -0.00002 0.00051 2.10910 A18 2.10976 -0.00097 0.00000 0.00234 0.00267 2.11243 A19 1.53010 0.00236 0.00000 0.07229 0.07295 1.60305 A20 1.87687 -0.00125 0.00000 -0.06189 -0.06357 1.81330 A21 1.74750 -0.00096 0.00000 -0.04635 -0.04618 1.70131 A22 2.21166 -0.00133 0.00000 -0.00292 -0.00251 2.20915 A23 2.10263 -0.00071 0.00000 0.01172 0.01223 2.11485 A24 1.86647 0.00176 0.00000 0.00421 0.00280 1.86927 A25 1.86434 0.00280 0.00000 0.05861 0.05723 1.92156 A26 1.55373 -0.00152 0.00000 -0.02116 -0.02007 1.53366 A27 1.75684 0.00000 0.00000 0.02340 0.02288 1.77973 A28 2.19742 -0.00019 0.00000 0.00076 -0.00068 2.19674 A29 1.86538 0.00028 0.00000 -0.00527 -0.00533 1.86005 A30 2.10760 -0.00069 0.00000 -0.02492 -0.02530 2.08230 A31 1.93030 0.00068 0.00000 -0.00051 0.00049 1.93079 A32 1.86376 -0.00055 0.00000 -0.00856 -0.00834 1.85542 A33 1.97496 0.00038 0.00000 -0.00570 -0.00786 1.96710 A34 1.86248 0.00002 0.00000 0.01197 0.01168 1.87416 A35 1.91672 -0.00103 0.00000 0.01137 0.01127 1.92799 A36 1.91149 0.00051 0.00000 -0.00825 -0.00700 1.90449 A37 1.97794 -0.00169 0.00000 -0.00750 -0.00893 1.96900 A38 1.91454 0.00087 0.00000 0.00843 0.00862 1.92316 A39 1.89527 0.00099 0.00000 0.00553 0.00621 1.90148 A40 1.90892 0.00003 0.00000 0.00087 0.00093 1.90985 A41 1.91979 0.00038 0.00000 0.00042 0.00128 1.92106 A42 1.84248 -0.00049 0.00000 -0.00772 -0.00796 1.83452 A43 1.89024 0.00162 0.00000 0.02252 0.02250 1.91274 A44 2.40965 -0.01067 0.00000 -0.09422 -0.09446 2.31519 A45 1.98104 0.00908 0.00000 0.07371 0.07358 2.05462 A46 1.89278 0.00231 0.00000 0.02555 0.02543 1.91821 A47 2.41842 -0.01231 0.00000 -0.12588 -0.12593 2.29249 A48 1.97164 0.00999 0.00000 0.10087 0.10083 2.07247 A49 1.90085 -0.00585 0.00000 -0.03862 -0.03921 1.86165 D1 -1.18432 -0.00003 0.00000 -0.00547 -0.00493 -1.18925 D2 -2.98571 0.00110 0.00000 0.02532 0.02520 -2.96051 D3 0.56321 0.00137 0.00000 -0.00627 -0.00662 0.55659 D4 1.78996 -0.00068 0.00000 0.00553 0.00634 1.79631 D5 -0.01143 0.00046 0.00000 0.03633 0.03647 0.02504 D6 -2.74569 0.00073 0.00000 0.00474 0.00465 -2.74104 D7 -0.03558 -0.00012 0.00000 -0.01039 -0.00985 -0.04543 D8 2.97357 -0.00083 0.00000 -0.02853 -0.02795 2.94562 D9 -3.00927 0.00040 0.00000 -0.02390 -0.02345 -3.03272 D10 -0.00012 -0.00032 0.00000 -0.04203 -0.04156 -0.04168 D11 -1.10974 -0.00036 0.00000 0.06146 0.06102 -1.04872 D12 1.12304 -0.00115 0.00000 0.07297 0.07050 1.19354 D13 3.06946 -0.00001 0.00000 0.03898 0.03966 3.10912 D14 0.99418 0.00018 0.00000 0.05730 0.05754 1.05172 D15 -3.05623 -0.00062 0.00000 0.06881 0.06703 -2.98920 D16 -1.10981 0.00052 0.00000 0.03482 0.03619 -1.07362 D17 3.04332 0.00129 0.00000 0.06736 0.06745 3.11077 D18 -1.00708 0.00050 0.00000 0.07887 0.07693 -0.93015 D19 0.93933 0.00164 0.00000 0.04488 0.04610 0.98543 D20 -0.41632 -0.00079 0.00000 0.07519 0.07476 -0.34156 D21 -2.55525 -0.00029 0.00000 0.07307 0.07348 -2.48176 D22 1.72246 -0.00072 0.00000 0.07469 0.07485 1.79732 D23 1.27978 -0.00203 0.00000 0.04936 0.04806 1.32783 D24 -0.85915 -0.00153 0.00000 0.04725 0.04678 -0.81237 D25 -2.86462 -0.00196 0.00000 0.04887 0.04815 -2.81647 D26 3.11608 -0.00069 0.00000 0.04563 0.04493 -3.12218 D27 0.97716 -0.00019 0.00000 0.04351 0.04364 1.02080 D28 -1.02832 -0.00062 0.00000 0.04513 0.04502 -0.98330 D29 1.20876 -0.00042 0.00000 -0.00512 -0.00545 1.20332 D30 -1.80029 0.00024 0.00000 0.01321 0.01287 -1.78742 D31 2.96200 0.00000 0.00000 0.03431 0.03548 2.99748 D32 -0.04706 0.00066 0.00000 0.05265 0.05379 0.00674 D33 -0.60790 -0.00128 0.00000 -0.03457 -0.03424 -0.64214 D34 2.66623 -0.00062 0.00000 -0.01623 -0.01593 2.65030 D35 -0.94947 -0.00149 0.00000 0.07247 0.07437 -0.87510 D36 1.27429 -0.00167 0.00000 0.07780 0.07833 1.35262 D37 -2.89448 -0.00270 0.00000 0.05010 0.05006 -2.84442 D38 -3.05626 -0.00029 0.00000 0.03773 0.03938 -3.01688 D39 -0.83250 -0.00047 0.00000 0.04305 0.04334 -0.78916 D40 1.28192 -0.00150 0.00000 0.01535 0.01507 1.29698 D41 1.14258 0.00038 0.00000 0.06127 0.06278 1.20536 D42 -2.91684 0.00021 0.00000 0.06660 0.06674 -2.85010 D43 -0.80243 -0.00082 0.00000 0.03889 0.03847 -0.76396 D44 2.86465 0.00118 0.00000 0.11445 0.11364 2.97830 D45 -1.39853 0.00125 0.00000 0.12357 0.12304 -1.27549 D46 0.70583 0.00174 0.00000 0.10410 0.10427 0.81010 D47 1.11796 0.00066 0.00000 0.08971 0.09040 1.20836 D48 3.13796 0.00072 0.00000 0.09883 0.09979 -3.04543 D49 -1.04086 0.00121 0.00000 0.07936 0.08102 -0.95983 D50 -0.69375 -0.00015 0.00000 0.06243 0.06317 -0.63058 D51 1.32625 -0.00008 0.00000 0.07155 0.07256 1.39882 D52 -2.85257 0.00041 0.00000 0.05208 0.05380 -2.79877 D53 -0.09697 -0.00116 0.00000 -0.09517 -0.09438 -0.19135 D54 -1.86588 -0.00131 0.00000 -0.11452 -0.11371 -1.97959 D55 1.77187 0.00010 0.00000 -0.04702 -0.04623 1.72564 D56 1.65733 0.00034 0.00000 -0.05098 -0.05103 1.60630 D57 -0.11158 0.00019 0.00000 -0.07032 -0.07036 -0.18194 D58 -2.75701 0.00160 0.00000 -0.00283 -0.00288 -2.75989 D59 -1.96092 -0.00031 0.00000 -0.01909 -0.01933 -1.98025 D60 2.55335 -0.00046 0.00000 -0.03844 -0.03866 2.51469 D61 -0.09208 0.00095 0.00000 0.02906 0.02882 -0.06326 D62 -1.82486 0.00046 0.00000 0.02941 0.02972 -1.79514 D63 1.39751 -0.00067 0.00000 -0.01167 -0.01061 1.38690 D64 2.83038 -0.00159 0.00000 -0.03056 -0.03083 2.79956 D65 -0.23044 -0.00273 0.00000 -0.07164 -0.07115 -0.30159 D66 0.12964 -0.00073 0.00000 -0.05541 -0.05580 0.07384 D67 -2.93118 -0.00186 0.00000 -0.09649 -0.09613 -3.02731 D68 1.96892 0.00239 0.00000 0.08035 0.07959 2.04851 D69 -1.20424 0.00254 0.00000 0.10824 0.10702 -1.09722 D70 0.02471 -0.00076 0.00000 0.00862 0.00897 0.03369 D71 3.13475 -0.00061 0.00000 0.03650 0.03640 -3.11204 D72 -2.65154 0.00041 0.00000 0.06350 0.06323 -2.58831 D73 0.45849 0.00056 0.00000 0.09139 0.09065 0.54915 D74 -0.19695 0.00131 0.00000 -0.10919 -0.10871 -0.30566 D75 1.94509 0.00128 0.00000 -0.10288 -0.10312 1.84197 D76 -2.32208 0.00093 0.00000 -0.11144 -0.11146 -2.43353 D77 -2.36321 0.00094 0.00000 -0.11305 -0.11219 -2.47539 D78 -0.22117 0.00090 0.00000 -0.10673 -0.10659 -0.32776 D79 1.79485 0.00055 0.00000 -0.11529 -0.11493 1.67992 D80 1.88007 0.00121 0.00000 -0.12932 -0.12880 1.75127 D81 -2.26107 0.00118 0.00000 -0.12300 -0.12321 -2.38428 D82 -0.24506 0.00082 0.00000 -0.13156 -0.13154 -0.37660 D83 -0.11511 0.00076 0.00000 0.06432 0.06321 -0.05190 D84 2.96764 0.00066 0.00000 0.08614 0.08845 3.05609 D85 0.05754 -0.00003 0.00000 -0.04637 -0.04546 0.01209 D86 -3.06137 0.00028 0.00000 -0.06220 -0.06460 -3.12597 Item Value Threshold Converged? Maximum Force 0.012306 0.000450 NO RMS Force 0.002426 0.000300 NO Maximum Displacement 0.266860 0.001800 NO RMS Displacement 0.069546 0.001200 NO Predicted change in Energy=-5.321942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.192418 -0.715282 -0.714381 2 6 0 -1.276659 -1.325684 0.155047 3 6 0 -1.303283 1.378471 0.004209 4 6 0 -2.185799 0.680287 -0.812839 5 1 0 -2.797808 -1.312531 -1.411450 6 1 0 -2.749442 1.191933 -1.605684 7 6 0 0.408263 -0.704765 -1.153869 8 1 0 0.004839 -1.264655 -1.998487 9 6 0 0.444696 0.695251 -1.016516 10 1 0 0.220119 1.423100 -1.803200 11 1 0 -1.146973 2.463800 -0.113426 12 1 0 -1.140619 -2.419594 0.127054 13 6 0 -1.077185 0.848031 1.386470 14 1 0 -0.228654 1.388776 1.883549 15 1 0 -2.012007 1.079339 1.970866 16 6 0 -0.835678 -0.653302 1.406902 17 1 0 0.255486 -0.854206 1.591801 18 1 0 -1.371499 -1.118610 2.279647 19 6 0 1.507829 -1.252546 -0.325639 20 6 0 1.514776 0.996672 -0.030780 21 8 0 2.139264 -0.200217 0.381722 22 8 0 1.957053 -2.378634 -0.187977 23 8 0 1.905983 2.054386 0.436845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402537 0.000000 3 C 2.385525 2.708489 0.000000 4 C 1.399054 2.405673 1.390634 0.000000 5 H 1.099595 2.183570 3.388094 2.168920 0.000000 6 H 2.177652 3.407002 2.172080 1.099126 2.512450 7 C 2.637575 2.222107 2.934349 2.960376 3.273319 8 H 2.603589 2.506725 3.564840 3.160293 2.863866 9 C 3.005871 2.901689 2.136375 2.638411 3.834187 10 H 3.402725 3.692003 2.364206 2.705740 4.092069 11 H 3.400097 3.801195 1.102819 2.179278 4.320971 12 H 2.172320 1.102693 3.803531 3.403685 2.517709 13 C 2.846272 2.506238 1.497710 2.468628 3.931530 14 H 3.877198 3.384424 2.164914 3.406301 4.975402 15 H 3.234774 3.101947 2.111755 2.817528 4.216466 16 C 2.518814 1.487851 2.512828 2.920366 3.496805 17 H 3.366008 2.152678 3.151992 3.754576 4.307224 18 H 3.130621 2.136774 3.379007 3.669141 3.961838 19 C 3.759202 2.826619 3.864375 4.197153 4.440843 20 C 4.140215 3.635929 2.844020 3.795520 5.083016 21 O 4.497800 3.603691 3.806035 4.572575 5.369114 22 O 4.501328 3.418079 4.978208 5.187550 5.024158 23 O 5.078708 4.651182 3.308085 4.493611 6.072724 6 7 8 9 10 6 H 0.000000 7 C 3.711159 0.000000 8 H 3.711493 1.090691 0.000000 9 C 3.285778 1.407209 2.235838 0.000000 10 H 2.985087 2.232675 2.703426 1.095021 0.000000 11 H 2.532269 3.679821 4.333763 2.544946 2.409841 12 H 4.316692 2.642052 2.676544 3.677396 4.510409 13 C 3.444953 3.327320 4.134266 2.848475 3.491089 14 H 4.309045 3.743593 4.708017 3.056919 3.714121 15 H 3.653519 4.336439 5.031674 3.886820 4.398196 16 C 4.017843 2.847382 3.560462 3.054653 3.966221 17 H 4.841508 2.753975 3.622356 3.039727 4.088204 18 H 4.725795 3.889454 4.496451 4.177721 5.065884 19 C 5.073298 1.481578 2.248899 2.324107 3.316695 20 C 4.549946 2.319610 3.356394 1.485800 2.235945 21 O 5.457776 2.368328 3.369599 2.372445 3.330490 22 O 6.075355 2.476597 2.886180 3.524552 4.480967 23 O 5.156427 3.519440 4.534450 2.468779 2.873754 11 12 13 14 15 11 H 0.000000 12 H 4.889316 0.000000 13 C 2.205735 3.502503 0.000000 14 H 2.446813 4.291928 1.122274 0.000000 15 H 2.647506 4.049876 1.126460 1.812104 0.000000 16 C 3.482043 2.202450 1.520771 2.183061 2.168837 17 H 3.985455 2.558327 2.171585 2.313110 3.003966 18 H 4.314032 2.525771 2.179923 2.783878 2.310104 19 C 4.572115 2.929370 3.745135 3.856484 4.806336 20 C 3.040428 4.329771 2.957864 2.618769 4.056060 21 O 4.259285 3.968392 3.529007 3.222952 4.625548 22 O 5.752364 3.113920 4.700729 4.823061 5.689606 23 O 3.129051 5.421648 3.355053 2.663206 4.319095 16 17 18 19 20 16 C 0.000000 17 H 1.124806 0.000000 18 H 1.124856 1.786091 0.000000 19 C 2.975368 2.324568 3.885355 0.000000 20 C 3.211539 2.764839 4.259469 2.268474 0.000000 21 O 3.179082 2.332513 4.095244 1.416499 1.411626 22 O 3.649624 2.896001 4.330830 1.220175 3.407787 23 O 3.973574 3.538075 4.919930 3.416974 1.220850 21 22 23 21 O 0.000000 22 O 2.259039 0.000000 23 O 2.267310 4.477128 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.135562 1.138717 -0.489271 2 6 0 1.115661 1.441219 0.424734 3 6 0 1.595922 -1.160699 -0.154303 4 6 0 2.363708 -0.203988 -0.809338 5 1 0 2.644896 1.932615 -1.054438 6 1 0 3.018661 -0.479995 -1.647751 7 6 0 -0.418766 0.780059 -1.040245 8 1 0 -0.099710 1.529232 -1.765882 9 6 0 -0.223405 -0.610643 -1.129797 10 1 0 0.133272 -1.152891 -2.011738 11 1 0 1.625052 -2.222612 -0.450450 12 1 0 0.799450 2.488165 0.565608 13 6 0 1.260255 -0.908883 1.283421 14 1 0 0.505303 -1.654203 1.649542 15 1 0 2.210178 -1.078943 1.864488 16 6 0 0.771216 0.509432 1.532358 17 1 0 -0.341246 0.497883 1.698139 18 1 0 1.206465 0.905098 2.491163 19 6 0 -1.608692 0.998676 -0.185050 20 6 0 -1.245278 -1.239454 -0.253456 21 8 0 -2.067922 -0.243914 0.316495 22 8 0 -2.241921 1.998963 0.110369 23 8 0 -1.462585 -2.408918 0.021511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2225867 0.8806996 0.6752952 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 470.6142854642 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999123 -0.019949 -0.006225 -0.036287 Ang= -4.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.462296469446E-01 A.U. after 16 cycles NFock= 15 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 0.006000952 -0.002957110 0.007007872 2 6 -0.008524739 0.002132842 -0.009149533 3 6 0.000615619 0.003180000 0.010423013 4 6 -0.002129278 -0.004392738 -0.003180155 5 1 0.001298675 -0.000768089 0.000305580 6 1 0.000160238 -0.000679131 -0.000524124 7 6 -0.004668734 0.002220342 0.002121773 8 1 -0.000022324 -0.000632033 0.000242222 9 6 -0.001162553 -0.000479687 -0.006258005 10 1 -0.000779603 -0.000539348 -0.000031940 11 1 0.000364943 -0.000831015 -0.001486097 12 1 0.001305484 0.000688699 -0.001117228 13 6 0.000348183 0.000298087 -0.003057036 14 1 0.000368766 -0.000741560 -0.000721608 15 1 0.001112141 0.000462449 0.001215258 16 6 0.000730307 0.001621413 0.000024398 17 1 -0.000459700 -0.000854014 0.001441609 18 1 -0.002288543 0.000878355 -0.001041915 19 6 0.001587180 -0.003737349 -0.002196715 20 6 0.000513571 0.006073017 0.001330936 21 8 -0.003246427 0.001795853 -0.004805936 22 8 0.003053726 0.001814908 0.005067032 23 8 0.005822117 -0.004553892 0.004390597 ------------------------------------------------------------------- Cartesian Forces: Max 0.010423013 RMS 0.003246088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011435013 RMS 0.002087827 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05213 -0.00382 0.00443 0.00905 0.01094 Eigenvalues --- 0.01221 0.01464 0.01609 0.02013 0.02255 Eigenvalues --- 0.02630 0.02753 0.03202 0.03356 0.03555 Eigenvalues --- 0.03678 0.03798 0.03895 0.03944 0.03979 Eigenvalues --- 0.04455 0.04867 0.05141 0.05894 0.06560 Eigenvalues --- 0.06632 0.07103 0.07163 0.08312 0.08711 Eigenvalues --- 0.08909 0.09811 0.10438 0.10543 0.11943 Eigenvalues --- 0.13344 0.13892 0.15178 0.18478 0.25831 Eigenvalues --- 0.27927 0.29071 0.31655 0.32123 0.32201 Eigenvalues --- 0.32229 0.32864 0.33068 0.34424 0.34629 Eigenvalues --- 0.34854 0.36431 0.36582 0.36912 0.37284 Eigenvalues --- 0.40091 0.45507 0.48088 0.58384 0.67958 Eigenvalues --- 1.12063 1.12803 1.18922 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D73 D3 1 0.55123 0.54153 0.15848 -0.15522 -0.15112 D58 D20 D65 R7 D72 1 -0.13347 0.13176 0.11585 -0.11566 -0.11359 RFO step: Lambda0=5.648073003D-06 Lambda=-4.74735208D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08113810 RMS(Int)= 0.00317936 Iteration 2 RMS(Cart)= 0.00396330 RMS(Int)= 0.00073946 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00073943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65041 -0.01075 0.00000 -0.01066 -0.01021 2.64021 R2 2.64383 -0.00071 0.00000 -0.00474 -0.00392 2.63991 R3 2.07793 -0.00049 0.00000 -0.00004 -0.00004 2.07790 R4 4.19917 -0.00078 0.00000 -0.05964 -0.05966 4.13951 R5 2.08379 -0.00049 0.00000 -0.00034 -0.00034 2.08344 R6 2.81163 0.00127 0.00000 0.00329 0.00300 2.81463 R7 2.62792 0.00516 0.00000 0.00492 0.00523 2.63315 R8 4.03716 0.00110 0.00000 0.03679 0.03665 4.07381 R9 2.08403 -0.00061 0.00000 -0.00088 -0.00088 2.08315 R10 2.83026 -0.00293 0.00000 -0.00928 -0.00946 2.82080 R11 2.07705 -0.00002 0.00000 0.00027 0.00027 2.07732 R12 2.06111 0.00015 0.00000 0.00215 0.00215 2.06326 R13 2.65924 0.00294 0.00000 0.00614 0.00599 2.66523 R14 2.79978 0.00400 0.00000 0.00768 0.00780 2.80758 R15 2.06929 -0.00018 0.00000 -0.00286 -0.00286 2.06643 R16 2.80775 0.00680 0.00000 0.00349 0.00342 2.81118 R17 2.12079 -0.00040 0.00000 0.00184 0.00184 2.12263 R18 2.12870 -0.00020 0.00000 -0.00030 -0.00030 2.12840 R19 2.87384 -0.00079 0.00000 0.00207 0.00153 2.87537 R20 2.12557 -0.00006 0.00000 -0.00066 -0.00066 2.12492 R21 2.12567 -0.00008 0.00000 0.00094 0.00094 2.12661 R22 2.67679 -0.00365 0.00000 -0.00782 -0.00783 2.66897 R23 2.30580 0.00002 0.00000 0.00038 0.00038 2.30618 R24 2.66759 -0.00481 0.00000 -0.00219 -0.00231 2.66528 R25 2.30707 -0.00040 0.00000 -0.00031 -0.00031 2.30676 A1 2.06538 0.00171 0.00000 -0.00007 -0.00102 2.06436 A2 2.11304 -0.00218 0.00000 -0.00533 -0.00485 2.10819 A3 2.09416 0.00048 0.00000 0.00412 0.00456 2.09872 A4 1.57913 0.00001 0.00000 0.02093 0.02096 1.60009 A5 2.09043 -0.00041 0.00000 0.00482 0.00524 2.09567 A6 2.11579 0.00017 0.00000 -0.01156 -0.01265 2.10314 A7 1.74031 -0.00057 0.00000 -0.01510 -0.01448 1.72583 A8 1.71590 0.00038 0.00000 0.01330 0.01257 1.72847 A9 2.01874 0.00029 0.00000 -0.00052 0.00000 2.01874 A10 1.64884 -0.00191 0.00000 -0.01694 -0.01711 1.63173 A11 2.11926 0.00068 0.00000 -0.01163 -0.01171 2.10755 A12 2.04906 -0.00102 0.00000 0.02313 0.02193 2.07099 A13 1.71914 -0.00107 0.00000 -0.01251 -0.01193 1.70721 A14 1.77642 0.00215 0.00000 -0.01706 -0.01735 1.75906 A15 2.01042 0.00078 0.00000 0.01051 0.01062 2.02104 A16 2.05157 -0.00066 0.00000 0.00775 0.00665 2.05822 A17 2.10910 -0.00037 0.00000 -0.00506 -0.00448 2.10462 A18 2.11243 0.00100 0.00000 -0.00332 -0.00281 2.10962 A19 1.60305 -0.00199 0.00000 -0.03012 -0.02926 1.57379 A20 1.81330 0.00073 0.00000 0.03990 0.03771 1.85101 A21 1.70131 0.00198 0.00000 0.02434 0.02503 1.72634 A22 2.20915 0.00089 0.00000 -0.00468 -0.00447 2.20468 A23 2.11485 -0.00006 0.00000 -0.00796 -0.00813 2.10672 A24 1.86927 -0.00098 0.00000 -0.00044 -0.00082 1.86845 A25 1.92156 -0.00156 0.00000 -0.02370 -0.02586 1.89571 A26 1.53366 0.00073 0.00000 0.01254 0.01367 1.54733 A27 1.77973 0.00094 0.00000 -0.02243 -0.02187 1.75786 A28 2.19674 0.00001 0.00000 0.00152 0.00134 2.19807 A29 1.86005 -0.00026 0.00000 0.00387 0.00397 1.86401 A30 2.08230 0.00024 0.00000 0.01274 0.01241 2.09470 A31 1.93079 0.00046 0.00000 -0.00517 -0.00369 1.92710 A32 1.85542 0.00062 0.00000 0.00796 0.00877 1.86419 A33 1.96710 -0.00089 0.00000 0.01434 0.01053 1.97763 A34 1.87416 -0.00031 0.00000 -0.00941 -0.00999 1.86417 A35 1.92799 0.00045 0.00000 -0.00711 -0.00641 1.92159 A36 1.90449 -0.00033 0.00000 -0.00114 0.00024 1.90473 A37 1.96900 0.00112 0.00000 0.01387 0.01033 1.97934 A38 1.92316 -0.00006 0.00000 -0.00266 -0.00183 1.92133 A39 1.90148 -0.00074 0.00000 -0.01584 -0.01455 1.88692 A40 1.90985 -0.00037 0.00000 0.00210 0.00289 1.91273 A41 1.92106 -0.00044 0.00000 -0.00981 -0.00844 1.91263 A42 1.83452 0.00043 0.00000 0.01199 0.01145 1.84597 A43 1.91274 -0.00167 0.00000 -0.00728 -0.00717 1.90557 A44 2.31519 0.00775 0.00000 0.02563 0.02555 2.34073 A45 2.05462 -0.00606 0.00000 -0.01801 -0.01808 2.03653 A46 1.91821 -0.00306 0.00000 -0.00979 -0.00991 1.90830 A47 2.29249 0.01144 0.00000 0.04036 0.04042 2.33291 A48 2.07247 -0.00837 0.00000 -0.03057 -0.03051 2.04196 A49 1.86165 0.00598 0.00000 0.01507 0.01501 1.87665 D1 -1.18925 -0.00076 0.00000 -0.00469 -0.00400 -1.19325 D2 -2.96051 -0.00005 0.00000 -0.00006 -0.00027 -2.96079 D3 0.55659 -0.00028 0.00000 0.02252 0.02188 0.57847 D4 1.79631 -0.00070 0.00000 -0.01366 -0.01287 1.78344 D5 0.02504 0.00001 0.00000 -0.00902 -0.00914 0.01590 D6 -2.74104 -0.00022 0.00000 0.01355 0.01302 -2.72802 D7 -0.04543 0.00006 0.00000 0.02203 0.02216 -0.02327 D8 2.94562 -0.00012 0.00000 0.01709 0.01729 2.96290 D9 -3.03272 0.00025 0.00000 0.03176 0.03183 -3.00089 D10 -0.04168 0.00007 0.00000 0.02683 0.02696 -0.01472 D11 -1.04872 0.00019 0.00000 -0.07492 -0.07524 -1.12396 D12 1.19354 0.00063 0.00000 -0.08067 -0.08155 1.11199 D13 3.10912 0.00037 0.00000 -0.06449 -0.06444 3.04468 D14 1.05172 -0.00029 0.00000 -0.06740 -0.06739 0.98433 D15 -2.98920 0.00014 0.00000 -0.07316 -0.07370 -3.06290 D16 -1.07362 -0.00011 0.00000 -0.05697 -0.05660 -1.13022 D17 3.11077 -0.00002 0.00000 -0.06821 -0.06780 3.04297 D18 -0.93015 0.00041 0.00000 -0.07396 -0.07411 -1.00426 D19 0.98543 0.00015 0.00000 -0.05778 -0.05701 0.92842 D20 -0.34156 -0.00070 0.00000 -0.11807 -0.11818 -0.45974 D21 -2.48176 -0.00097 0.00000 -0.12862 -0.12794 -2.60970 D22 1.79732 -0.00103 0.00000 -0.13260 -0.13247 1.66484 D23 1.32783 -0.00041 0.00000 -0.08730 -0.08835 1.23948 D24 -0.81237 -0.00068 0.00000 -0.09786 -0.09811 -0.91048 D25 -2.81647 -0.00075 0.00000 -0.10184 -0.10264 -2.91912 D26 -3.12218 -0.00078 0.00000 -0.09758 -0.09819 3.06282 D27 1.02080 -0.00104 0.00000 -0.10814 -0.10794 0.91286 D28 -0.98330 -0.00111 0.00000 -0.11212 -0.11248 -1.09578 D29 1.20332 0.00119 0.00000 -0.00145 -0.00202 1.20130 D30 -1.78742 0.00149 0.00000 0.00365 0.00302 -1.78441 D31 2.99748 -0.00117 0.00000 -0.02982 -0.02929 2.96819 D32 0.00674 -0.00087 0.00000 -0.02472 -0.02426 -0.01752 D33 -0.64214 0.00002 0.00000 0.02240 0.02303 -0.61911 D34 2.65030 0.00032 0.00000 0.02750 0.02807 2.67837 D35 -0.87510 0.00039 0.00000 -0.08593 -0.08499 -0.96008 D36 1.35262 0.00035 0.00000 -0.08441 -0.08381 1.26881 D37 -2.84442 0.00083 0.00000 -0.07030 -0.06995 -2.91437 D38 -3.01688 0.00033 0.00000 -0.06775 -0.06728 -3.08416 D39 -0.78916 0.00028 0.00000 -0.06623 -0.06610 -0.85526 D40 1.29698 0.00077 0.00000 -0.05212 -0.05225 1.24474 D41 1.20536 -0.00077 0.00000 -0.07014 -0.07019 1.13518 D42 -2.85010 -0.00081 0.00000 -0.06862 -0.06901 -2.91911 D43 -0.76396 -0.00033 0.00000 -0.05451 -0.05516 -0.81911 D44 2.97830 -0.00150 0.00000 -0.12571 -0.12644 2.85186 D45 -1.27549 -0.00128 0.00000 -0.13502 -0.13525 -1.41074 D46 0.81010 -0.00179 0.00000 -0.12305 -0.12298 0.68713 D47 1.20836 -0.00018 0.00000 -0.10348 -0.10297 1.10538 D48 -3.04543 0.00004 0.00000 -0.11279 -0.11178 3.12597 D49 -0.95983 -0.00047 0.00000 -0.10083 -0.09951 -1.05935 D50 -0.63058 -0.00038 0.00000 -0.08333 -0.08323 -0.71381 D51 1.39882 -0.00016 0.00000 -0.09264 -0.09204 1.30678 D52 -2.79877 -0.00067 0.00000 -0.08067 -0.07977 -2.87854 D53 -0.19135 0.00169 0.00000 0.10002 0.10040 -0.09095 D54 -1.97959 0.00199 0.00000 0.10180 0.10257 -1.87702 D55 1.72564 0.00194 0.00000 0.06540 0.06591 1.79156 D56 1.60630 0.00005 0.00000 0.09105 0.09066 1.69696 D57 -0.18194 0.00034 0.00000 0.09284 0.09283 -0.08911 D58 -2.75989 0.00030 0.00000 0.05643 0.05618 -2.70372 D59 -1.98025 -0.00044 0.00000 0.05876 0.05868 -1.92157 D60 2.51469 -0.00014 0.00000 0.06055 0.06085 2.57555 D61 -0.06326 -0.00018 0.00000 0.02414 0.02420 -0.03906 D62 -1.79514 -0.00139 0.00000 -0.06731 -0.06583 -1.86098 D63 1.38690 -0.00153 0.00000 -0.07727 -0.07614 1.31076 D64 2.79956 -0.00026 0.00000 -0.04515 -0.04495 2.75461 D65 -0.30159 -0.00039 0.00000 -0.05511 -0.05525 -0.35684 D66 0.07384 -0.00012 0.00000 -0.01584 -0.01612 0.05772 D67 -3.02731 -0.00025 0.00000 -0.02580 -0.02642 -3.05373 D68 2.04851 -0.00100 0.00000 -0.06020 -0.06162 1.98690 D69 -1.09722 -0.00115 0.00000 -0.06047 -0.06170 -1.15891 D70 0.03369 0.00043 0.00000 -0.02571 -0.02531 0.00837 D71 -3.11204 0.00027 0.00000 -0.02599 -0.02540 -3.13744 D72 -2.58831 0.00046 0.00000 -0.05520 -0.05532 -2.64363 D73 0.54915 0.00031 0.00000 -0.05547 -0.05540 0.49375 D74 -0.30566 0.00030 0.00000 0.15605 0.15647 -0.14920 D75 1.84197 0.00073 0.00000 0.16380 0.16351 2.00548 D76 -2.43353 0.00079 0.00000 0.17392 0.17417 -2.25936 D77 -2.47539 0.00000 0.00000 0.15767 0.15846 -2.31693 D78 -0.32776 0.00043 0.00000 0.16541 0.16551 -0.16225 D79 1.67992 0.00050 0.00000 0.17554 0.17617 1.85609 D80 1.75127 0.00031 0.00000 0.17402 0.17418 1.92545 D81 -2.38428 0.00074 0.00000 0.18176 0.18123 -2.20305 D82 -0.37660 0.00081 0.00000 0.19189 0.19189 -0.18471 D83 -0.05190 0.00023 0.00000 -0.00067 -0.00021 -0.05211 D84 3.05609 0.00069 0.00000 0.00871 0.00917 3.06526 D85 0.01209 -0.00038 0.00000 0.01608 0.01556 0.02765 D86 -3.12597 -0.00029 0.00000 0.01613 0.01544 -3.11052 Item Value Threshold Converged? Maximum Force 0.011435 0.000450 NO RMS Force 0.002088 0.000300 NO Maximum Displacement 0.337679 0.001800 NO RMS Displacement 0.080970 0.001200 NO Predicted change in Energy=-3.959476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196795 -0.706712 -0.741592 2 6 0 -1.290538 -1.341784 0.111268 3 6 0 -1.303691 1.368894 0.039882 4 6 0 -2.193762 0.689448 -0.789391 5 1 0 -2.784669 -1.284573 -1.469293 6 1 0 -2.766011 1.223950 -1.560906 7 6 0 0.408809 -0.706662 -1.116447 8 1 0 0.039297 -1.311746 -1.946761 9 6 0 0.430068 0.702179 -1.054154 10 1 0 0.151010 1.384625 -1.861714 11 1 0 -1.144171 2.453781 -0.073065 12 1 0 -1.146177 -2.433101 0.050280 13 6 0 -1.013876 0.806997 1.392082 14 1 0 -0.082297 1.268933 1.816887 15 1 0 -1.865035 1.115278 2.062188 16 6 0 -0.896242 -0.710001 1.401154 17 1 0 0.154917 -1.005065 1.670232 18 1 0 -1.550191 -1.134227 2.212823 19 6 0 1.513223 -1.197729 -0.252476 20 6 0 1.514973 1.074360 -0.106813 21 8 0 2.134922 -0.096612 0.376637 22 8 0 1.979800 -2.300022 -0.014617 23 8 0 1.946722 2.139809 0.303660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397137 0.000000 3 C 2.390915 2.711650 0.000000 4 C 1.396980 2.398521 1.393401 0.000000 5 H 1.099576 2.175747 3.392903 2.169837 0.000000 6 H 2.173185 3.399438 2.172995 1.099271 2.510265 7 C 2.632431 2.190536 2.928769 2.971441 3.264473 8 H 2.611247 2.450480 3.596693 3.214161 2.864176 9 C 2.997179 2.914873 2.155770 2.637185 3.801850 10 H 3.337747 3.661152 2.394258 2.670413 3.987083 11 H 3.397596 3.802857 1.102354 2.174313 4.314624 12 H 2.170548 1.102511 3.805270 3.398940 2.512543 13 C 2.871093 2.516801 1.492704 2.482896 3.962050 14 H 3.862653 3.344373 2.158598 3.403935 4.962075 15 H 3.360192 3.189560 2.114036 2.901878 4.367650 16 C 2.506553 1.489437 2.518111 2.905254 3.483641 17 H 3.381784 2.152461 3.228198 3.799660 4.309978 18 H 3.054413 2.127683 3.323860 3.571171 3.886453 19 C 3.774198 2.830925 3.822046 4.194216 4.467669 20 C 4.165619 3.708936 2.837805 3.790618 5.089974 21 O 4.515133 3.654401 3.753022 4.551375 5.387122 22 O 4.528916 3.410158 4.923945 5.191900 5.084033 23 O 5.134585 4.757978 3.350981 4.521274 6.103754 6 7 8 9 10 6 H 0.000000 7 C 3.742230 0.000000 8 H 3.801104 1.091828 0.000000 9 C 3.277798 1.410378 2.237263 0.000000 10 H 2.936888 2.235031 2.700024 1.093508 0.000000 11 H 2.521214 3.672709 4.369271 2.551249 2.453540 12 H 4.312053 2.599967 2.578946 3.678900 4.462448 13 C 3.458896 3.256979 4.092202 2.842539 3.503969 14 H 4.314375 3.570519 4.565056 2.970960 3.687808 15 H 3.735020 4.312024 5.058518 3.892266 4.419728 16 C 4.001250 2.835751 3.527870 3.127601 4.016280 17 H 4.892911 2.814087 3.631812 3.226867 4.264420 18 H 4.613052 3.886455 4.456470 4.238744 5.083361 19 C 5.088060 1.485706 2.248568 2.329284 3.333740 20 C 4.523669 2.327014 3.355074 1.487612 2.244178 21 O 5.432964 2.362398 3.356542 2.364689 3.337692 22 O 6.110001 2.494161 2.911258 3.534900 4.509197 23 O 5.150267 3.533309 4.540473 2.492122 2.912684 11 12 13 14 15 11 H 0.000000 12 H 4.888439 0.000000 13 C 2.208060 3.509440 0.000000 14 H 2.470498 4.237664 1.123247 0.000000 15 H 2.621171 4.141923 1.126300 1.806084 0.000000 16 C 3.499187 2.203724 1.521580 2.179799 2.169602 17 H 4.085381 2.521186 2.174170 2.291036 2.954606 18 H 4.273633 2.554779 2.174764 2.843704 2.276421 19 C 4.519675 2.947917 3.620736 3.593379 4.703222 20 C 2.995829 4.405528 2.951821 2.507938 4.016304 21 O 4.178419 4.041200 3.429659 2.975750 4.506596 22 O 5.688696 3.129482 4.538113 4.510442 5.546184 23 O 3.129556 5.526457 3.424352 2.676788 4.321061 16 17 18 19 20 16 C 0.000000 17 H 1.124457 0.000000 18 H 1.125354 1.794013 0.000000 19 C 2.962751 2.361974 3.932714 0.000000 20 C 3.357360 3.054775 4.433260 2.276754 0.000000 21 O 3.257888 2.533592 4.245971 1.412357 1.410403 22 O 3.578295 2.801040 4.333752 1.220377 3.407494 23 O 4.172332 3.868890 5.156802 3.411212 1.220687 21 22 23 21 O 0.000000 22 O 2.243247 0.000000 23 O 2.245512 4.451347 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233064 0.926273 -0.586399 2 6 0 1.249205 1.412415 0.278285 3 6 0 1.490195 -1.272760 -0.012926 4 6 0 2.347787 -0.456605 -0.747769 5 1 0 2.794742 1.608743 -1.240480 6 1 0 2.987904 -0.876493 -1.536654 7 6 0 -0.349564 0.749055 -1.064227 8 1 0 -0.004215 1.449725 -1.827041 9 6 0 -0.255606 -0.657172 -1.117722 10 1 0 0.106008 -1.244451 -1.966308 11 1 0 1.425335 -2.353524 -0.220114 12 1 0 1.016666 2.489893 0.300589 13 6 0 1.109750 -0.852045 1.367807 14 1 0 0.206196 -1.421354 1.715892 15 1 0 1.960806 -1.146583 2.044197 16 6 0 0.866082 0.644451 1.495606 17 1 0 -0.214360 0.830558 1.745428 18 1 0 1.455065 1.049687 2.364689 19 6 0 -1.519172 1.075353 -0.208149 20 6 0 -1.336744 -1.193729 -0.248103 21 8 0 -2.067722 -0.121205 0.303802 22 8 0 -2.083500 2.112685 0.099739 23 8 0 -1.691793 -2.321184 0.056632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194885 0.8785714 0.6737801 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 470.3505389512 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998869 0.029685 0.001962 0.037098 Ang= 5.45 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) = -0.495518769617E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002006028 -0.001422986 0.002663743 2 6 -0.003208731 0.001124437 -0.002699899 3 6 0.000234325 0.000544594 0.003706919 4 6 -0.001012410 -0.001120793 -0.000923749 5 1 0.000402999 -0.000270556 0.000086547 6 1 0.000190141 -0.000233472 -0.000369843 7 6 -0.001728012 0.001627519 0.000848684 8 1 0.000379182 -0.000015247 -0.000142975 9 6 -0.000668445 -0.001403987 -0.001835156 10 1 -0.000221265 -0.000292986 -0.000032008 11 1 0.000168187 -0.000277672 -0.000289935 12 1 0.000937473 0.000365577 -0.000618235 13 6 0.000054055 0.000289729 -0.001440454 14 1 0.000200380 -0.000168486 -0.000468015 15 1 0.000518951 0.000253483 0.000483097 16 6 0.000769774 0.000436263 -0.000364205 17 1 -0.000067150 -0.000622039 0.000602681 18 1 -0.001027647 0.000465169 -0.000580043 19 6 0.000649689 -0.000673993 -0.000978729 20 6 0.000007212 0.001665724 0.000579308 21 8 -0.000863110 0.000538920 -0.001945414 22 8 0.000488243 0.000997500 0.002187749 23 8 0.001790131 -0.001806701 0.001529933 ------------------------------------------------------------------- Cartesian Forces: Max 0.003706919 RMS 0.001170943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003811052 RMS 0.000715428 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 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 --- -0.05218 -0.00107 0.00351 0.00513 0.01075 Eigenvalues --- 0.01220 0.01449 0.01607 0.01995 0.02250 Eigenvalues --- 0.02628 0.02754 0.03210 0.03357 0.03549 Eigenvalues --- 0.03692 0.03804 0.03890 0.03940 0.03964 Eigenvalues --- 0.04438 0.04877 0.05147 0.05896 0.06562 Eigenvalues --- 0.06636 0.07103 0.07187 0.08347 0.08740 Eigenvalues --- 0.08913 0.09820 0.10430 0.10520 0.12004 Eigenvalues --- 0.13347 0.13896 0.15840 0.18623 0.26087 Eigenvalues --- 0.28080 0.29129 0.31745 0.32125 0.32209 Eigenvalues --- 0.32247 0.32863 0.33073 0.34502 0.34683 Eigenvalues --- 0.34892 0.36436 0.36626 0.36956 0.37283 Eigenvalues --- 0.40136 0.45831 0.48132 0.58390 0.68011 Eigenvalues --- 1.12122 1.12803 1.19073 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D73 D3 1 0.55072 0.54267 0.15864 -0.15542 -0.14958 D58 D20 R7 D46 D72 1 -0.13221 0.13111 -0.11420 -0.11390 -0.11386 RFO step: Lambda0=7.161416953D-07 Lambda=-1.94250536D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06462899 RMS(Int)= 0.01016933 Iteration 2 RMS(Cart)= 0.00832044 RMS(Int)= 0.00099468 Iteration 3 RMS(Cart)= 0.00017733 RMS(Int)= 0.00097774 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00097774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64021 -0.00380 0.00000 -0.02899 -0.02884 2.61137 R2 2.63991 -0.00006 0.00000 0.00536 0.00571 2.64562 R3 2.07790 -0.00013 0.00000 0.00037 0.00037 2.07827 R4 4.13951 -0.00054 0.00000 0.01822 0.01801 4.15752 R5 2.08344 -0.00020 0.00000 -0.00266 -0.00266 2.08079 R6 2.81463 -0.00008 0.00000 0.00587 0.00589 2.82052 R7 2.63315 0.00169 0.00000 0.00563 0.00580 2.63895 R8 4.07381 0.00017 0.00000 -0.01585 -0.01575 4.05807 R9 2.08315 -0.00022 0.00000 -0.00267 -0.00267 2.08048 R10 2.82080 -0.00158 0.00000 -0.01768 -0.01785 2.80295 R11 2.07732 0.00005 0.00000 -0.00038 -0.00038 2.07694 R12 2.06326 -0.00001 0.00000 0.00107 0.00107 2.06433 R13 2.66523 -0.00042 0.00000 -0.01935 -0.01959 2.64564 R14 2.80758 0.00103 0.00000 0.01191 0.01182 2.81940 R15 2.06643 -0.00010 0.00000 0.00108 0.00108 2.06751 R16 2.81118 0.00212 0.00000 0.03391 0.03396 2.84514 R17 2.12263 -0.00008 0.00000 -0.00312 -0.00312 2.11951 R18 2.12840 -0.00004 0.00000 0.00298 0.00298 2.13137 R19 2.87537 -0.00024 0.00000 0.00131 0.00116 2.87653 R20 2.12492 0.00024 0.00000 -0.00147 -0.00147 2.12344 R21 2.12661 0.00000 0.00000 0.00260 0.00260 2.12921 R22 2.66897 -0.00165 0.00000 -0.01707 -0.01699 2.65197 R23 2.30618 -0.00029 0.00000 -0.00071 -0.00071 2.30547 R24 2.66528 -0.00210 0.00000 -0.01691 -0.01687 2.64840 R25 2.30676 -0.00043 0.00000 -0.00137 -0.00137 2.30539 A1 2.06436 0.00051 0.00000 0.00189 0.00201 2.06636 A2 2.10819 -0.00070 0.00000 -0.00562 -0.00572 2.10247 A3 2.09872 0.00018 0.00000 0.00037 0.00005 2.09877 A4 1.60009 0.00030 0.00000 -0.02955 -0.02974 1.57035 A5 2.09567 -0.00017 0.00000 0.03210 0.02936 2.12503 A6 2.10314 0.00020 0.00000 -0.00333 -0.00357 2.09957 A7 1.72583 -0.00026 0.00000 -0.07461 -0.07310 1.65273 A8 1.72847 -0.00030 0.00000 0.01572 0.01508 1.74355 A9 2.01874 0.00006 0.00000 0.00528 0.00397 2.02271 A10 1.63173 -0.00042 0.00000 0.00957 0.00899 1.64072 A11 2.10755 0.00023 0.00000 -0.00554 -0.00563 2.10192 A12 2.07099 -0.00014 0.00000 0.00233 0.00252 2.07350 A13 1.70721 -0.00024 0.00000 -0.03093 -0.03022 1.67699 A14 1.75906 0.00029 0.00000 -0.00355 -0.00373 1.75534 A15 2.02104 0.00008 0.00000 0.01358 0.01321 2.03425 A16 2.05822 -0.00042 0.00000 -0.00064 -0.00095 2.05727 A17 2.10462 -0.00006 0.00000 -0.00884 -0.00955 2.09508 A18 2.10962 0.00044 0.00000 0.00094 0.00016 2.10979 A19 1.57379 -0.00042 0.00000 0.04856 0.04897 1.62276 A20 1.85101 0.00026 0.00000 0.00374 0.00226 1.85328 A21 1.72634 0.00025 0.00000 -0.05056 -0.04887 1.67747 A22 2.20468 0.00021 0.00000 -0.01377 -0.01349 2.19120 A23 2.10672 0.00010 0.00000 -0.00484 -0.00366 2.10307 A24 1.86845 -0.00032 0.00000 0.01334 0.01174 1.88019 A25 1.89571 -0.00031 0.00000 -0.00556 -0.00668 1.88903 A26 1.54733 0.00034 0.00000 0.00623 0.00702 1.55435 A27 1.75786 -0.00006 0.00000 0.05969 0.06117 1.81903 A28 2.19807 -0.00013 0.00000 -0.00178 -0.00183 2.19624 A29 1.86401 -0.00007 0.00000 -0.00332 -0.00519 1.85882 A30 2.09470 0.00021 0.00000 -0.02573 -0.02594 2.06877 A31 1.92710 0.00005 0.00000 0.01493 0.01504 1.94215 A32 1.86419 0.00021 0.00000 -0.00143 -0.00175 1.86244 A33 1.97763 -0.00034 0.00000 -0.00771 -0.00784 1.96979 A34 1.86417 -0.00012 0.00000 -0.00458 -0.00450 1.85967 A35 1.92159 0.00021 0.00000 0.01440 0.01404 1.93563 A36 1.90473 -0.00001 0.00000 -0.01661 -0.01630 1.88843 A37 1.97934 0.00037 0.00000 0.00779 0.00801 1.98735 A38 1.92133 -0.00015 0.00000 -0.00023 -0.00073 1.92060 A39 1.88692 -0.00029 0.00000 -0.01394 -0.01402 1.87290 A40 1.91273 0.00004 0.00000 0.02008 0.01977 1.93251 A41 1.91263 -0.00017 0.00000 -0.02286 -0.02283 1.88979 A42 1.84597 0.00019 0.00000 0.00848 0.00869 1.85465 A43 1.90557 -0.00033 0.00000 -0.01385 -0.01920 1.88637 A44 2.34073 0.00258 0.00000 0.04113 0.04072 2.38145 A45 2.03653 -0.00224 0.00000 -0.02440 -0.02455 2.01198 A46 1.90830 -0.00085 0.00000 -0.01628 -0.01967 1.88863 A47 2.33291 0.00381 0.00000 0.05937 0.06105 2.39396 A48 2.04196 -0.00296 0.00000 -0.04305 -0.04139 2.00057 A49 1.87665 0.00158 0.00000 0.02936 0.02409 1.90075 D1 -1.19325 -0.00002 0.00000 -0.00265 -0.00193 -1.19518 D2 -2.96079 0.00013 0.00000 0.09721 0.09869 -2.86210 D3 0.57847 -0.00016 0.00000 -0.00269 -0.00269 0.57578 D4 1.78344 -0.00009 0.00000 -0.02562 -0.02530 1.75814 D5 0.01590 0.00006 0.00000 0.07424 0.07532 0.09122 D6 -2.72802 -0.00023 0.00000 -0.02566 -0.02606 -2.75409 D7 -0.02327 0.00000 0.00000 -0.00298 -0.00286 -0.02613 D8 2.96290 -0.00019 0.00000 -0.06441 -0.06446 2.89844 D9 -3.00089 0.00016 0.00000 0.02045 0.02103 -2.97986 D10 -0.01472 -0.00003 0.00000 -0.04097 -0.04058 -0.05529 D11 -1.12396 0.00007 0.00000 0.07535 0.07419 -1.04977 D12 1.11199 0.00020 0.00000 0.07941 0.07939 1.19138 D13 3.04468 0.00002 0.00000 0.07625 0.07501 3.11969 D14 0.98433 -0.00007 0.00000 0.09270 0.09297 1.07730 D15 -3.06290 0.00005 0.00000 0.09677 0.09817 -2.96473 D16 -1.13022 -0.00013 0.00000 0.09361 0.09379 -1.03643 D17 3.04297 -0.00016 0.00000 0.08271 0.08211 3.12509 D18 -1.00426 -0.00003 0.00000 0.08678 0.08731 -0.91695 D19 0.92842 -0.00021 0.00000 0.08361 0.08293 1.01135 D20 -0.45974 -0.00025 0.00000 0.00178 0.00159 -0.45815 D21 -2.60970 -0.00045 0.00000 -0.02988 -0.02979 -2.63949 D22 1.66484 -0.00043 0.00000 -0.03210 -0.03196 1.63289 D23 1.23948 -0.00003 0.00000 -0.02435 -0.02524 1.21424 D24 -0.91048 -0.00023 0.00000 -0.05601 -0.05662 -0.96710 D25 -2.91912 -0.00021 0.00000 -0.05822 -0.05878 -2.97790 D26 3.06282 -0.00048 0.00000 -0.09991 -0.09979 2.96304 D27 0.91286 -0.00068 0.00000 -0.13157 -0.13117 0.78169 D28 -1.09578 -0.00066 0.00000 -0.13378 -0.13333 -1.22911 D29 1.20130 0.00012 0.00000 0.00026 -0.00054 1.20076 D30 -1.78441 0.00036 0.00000 0.06278 0.06251 -1.72189 D31 2.96819 -0.00038 0.00000 -0.03124 -0.03152 2.93667 D32 -0.01752 -0.00014 0.00000 0.03128 0.03153 0.01402 D33 -0.61911 0.00006 0.00000 -0.00165 -0.00198 -0.62109 D34 2.67837 0.00030 0.00000 0.06087 0.06108 2.73945 D35 -0.96008 0.00017 0.00000 0.07667 0.07633 -0.88376 D36 1.26881 0.00010 0.00000 0.07601 0.07565 1.34446 D37 -2.91437 0.00038 0.00000 0.05600 0.05698 -2.85739 D38 -3.08416 0.00006 0.00000 0.08527 0.08499 -2.99916 D39 -0.85526 -0.00001 0.00000 0.08461 0.08432 -0.77095 D40 1.24474 0.00027 0.00000 0.06460 0.06565 1.31039 D41 1.13518 -0.00003 0.00000 0.08089 0.08054 1.21572 D42 -2.91911 -0.00010 0.00000 0.08023 0.07987 -2.83925 D43 -0.81911 0.00018 0.00000 0.06022 0.06120 -0.75791 D44 2.85186 -0.00050 0.00000 0.02407 0.02391 2.87576 D45 -1.41074 -0.00049 0.00000 0.02554 0.02536 -1.38538 D46 0.68713 -0.00056 0.00000 -0.00070 -0.00053 0.68659 D47 1.10538 -0.00013 0.00000 0.01423 0.01480 1.12018 D48 3.12597 -0.00012 0.00000 0.01570 0.01625 -3.14096 D49 -1.05935 -0.00019 0.00000 -0.01054 -0.00964 -1.06899 D50 -0.71381 -0.00004 0.00000 0.04758 0.04771 -0.66610 D51 1.30678 -0.00003 0.00000 0.04904 0.04916 1.35594 D52 -2.87854 -0.00010 0.00000 0.02280 0.02327 -2.85527 D53 -0.09095 0.00054 0.00000 -0.08321 -0.08291 -0.17387 D54 -1.87702 0.00041 0.00000 -0.08609 -0.08592 -1.96294 D55 1.79156 0.00032 0.00000 -0.01915 -0.01842 1.77314 D56 1.69696 0.00029 0.00000 -0.02223 -0.02264 1.67432 D57 -0.08911 0.00015 0.00000 -0.02511 -0.02564 -0.11476 D58 -2.70372 0.00006 0.00000 0.04183 0.04185 -2.66186 D59 -1.92157 0.00028 0.00000 -0.03349 -0.03382 -1.95539 D60 2.57555 0.00014 0.00000 -0.03637 -0.03682 2.53872 D61 -0.03906 0.00005 0.00000 0.03057 0.03067 -0.00838 D62 -1.86098 -0.00048 0.00000 -0.11933 -0.11716 -1.97814 D63 1.31076 -0.00076 0.00000 -0.24435 -0.24386 1.06691 D64 2.75461 -0.00016 0.00000 -0.14479 -0.14436 2.61025 D65 -0.35684 -0.00044 0.00000 -0.26981 -0.27105 -0.62789 D66 0.05772 -0.00019 0.00000 -0.13095 -0.13031 -0.07259 D67 -3.05373 -0.00047 0.00000 -0.25597 -0.25700 2.97245 D68 1.98690 -0.00027 0.00000 0.09644 0.09517 2.08207 D69 -1.15891 -0.00029 0.00000 0.10852 0.10788 -1.05104 D70 0.00837 0.00012 0.00000 0.07914 0.07853 0.08690 D71 -3.13744 0.00010 0.00000 0.09123 0.09124 -3.04620 D72 -2.64363 0.00015 0.00000 0.13321 0.13208 -2.51155 D73 0.49375 0.00012 0.00000 0.14530 0.14479 0.63853 D74 -0.14920 0.00011 0.00000 -0.00267 -0.00250 -0.15170 D75 2.00548 0.00021 0.00000 0.01772 0.01780 2.02328 D76 -2.25936 0.00036 0.00000 0.02635 0.02620 -2.23317 D77 -2.31693 0.00013 0.00000 -0.02771 -0.02745 -2.34438 D78 -0.16225 0.00023 0.00000 -0.00732 -0.00716 -0.16941 D79 1.85609 0.00038 0.00000 0.00131 0.00124 1.85733 D80 1.92545 0.00016 0.00000 -0.02070 -0.02037 1.90508 D81 -2.20305 0.00026 0.00000 -0.00031 -0.00007 -2.20313 D82 -0.18471 0.00041 0.00000 0.00832 0.00833 -0.17639 D83 -0.05211 0.00021 0.00000 0.17926 0.18085 0.12873 D84 3.06526 0.00053 0.00000 0.28096 0.27859 -2.93934 D85 0.02765 -0.00019 0.00000 -0.15986 -0.16172 -0.13407 D86 -3.11052 -0.00019 0.00000 -0.16995 -0.17149 3.00117 Item Value Threshold Converged? Maximum Force 0.003811 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.320848 0.001800 NO RMS Displacement 0.067577 0.001200 NO Predicted change in Energy=-1.705182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.181503 -0.747089 -0.712276 2 6 0 -1.267903 -1.343586 0.135726 3 6 0 -1.334691 1.364100 0.038692 4 6 0 -2.211838 0.650890 -0.781110 5 1 0 -2.740674 -1.350026 -1.442543 6 1 0 -2.752921 1.149942 -1.597276 7 6 0 0.376283 -0.660036 -1.156440 8 1 0 0.000008 -1.209402 -2.022433 9 6 0 0.417034 0.733811 -1.031672 10 1 0 0.173906 1.454676 -1.817964 11 1 0 -1.182371 2.443754 -0.113676 12 1 0 -1.010546 -2.410917 0.052023 13 6 0 -1.031825 0.836113 1.391304 14 1 0 -0.127681 1.334435 1.829681 15 1 0 -1.903501 1.114403 2.050727 16 6 0 -0.882270 -0.678530 1.415062 17 1 0 0.164669 -0.970303 1.700437 18 1 0 -1.554694 -1.087399 2.221407 19 6 0 1.478075 -1.223156 -0.322835 20 6 0 1.554572 1.046384 -0.096211 21 8 0 2.214405 -0.152325 0.206852 22 8 0 1.822470 -2.330352 0.056522 23 8 0 2.021282 2.034633 0.445869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381875 0.000000 3 C 2.395447 2.710247 0.000000 4 C 1.400001 2.389463 1.396471 0.000000 5 H 1.099771 2.158710 3.396664 2.172746 0.000000 6 H 2.169902 3.380275 2.175692 1.099069 2.504782 7 C 2.597523 2.200064 2.907388 2.925367 3.205209 8 H 2.586355 2.506642 3.557046 3.145446 2.804886 9 C 3.007901 2.918460 2.147437 2.642087 3.805563 10 H 3.408557 3.704859 2.394001 2.722666 4.062274 11 H 3.396773 3.796506 1.100940 2.172471 4.311260 12 H 2.173388 1.101106 3.788931 3.392915 2.520429 13 C 2.872862 2.526519 1.483259 2.479137 3.966114 14 H 3.874593 3.367697 2.159952 3.409864 4.974085 15 H 3.343146 3.180082 2.105749 2.886038 4.356284 16 C 2.493647 1.492553 2.504280 2.891069 3.474260 17 H 3.372763 2.154049 3.234025 3.799227 4.296922 18 H 3.019138 2.120836 3.289755 3.531089 3.860058 19 C 3.710905 2.786607 3.838783 4.163835 4.366657 20 C 4.189790 3.705687 2.909808 3.848551 5.099464 21 O 4.530182 3.681119 3.863148 4.605741 5.357967 22 O 4.373736 3.245056 4.859729 5.085771 4.902094 23 O 5.171332 4.725176 3.446442 4.619472 6.139890 6 7 8 9 10 6 H 0.000000 7 C 3.641741 0.000000 8 H 3.650463 1.092396 0.000000 9 C 3.246797 1.400013 2.220719 0.000000 10 H 2.950912 2.224989 2.677565 1.094081 0.000000 11 H 2.518263 3.626331 4.287997 2.514900 2.392146 12 H 4.293690 2.539540 2.601581 3.619626 4.454501 13 C 3.462986 3.272955 4.111255 2.824973 3.483649 14 H 4.320875 3.626130 4.618029 2.974022 3.662066 15 H 3.745759 4.316477 5.061033 3.876973 4.404336 16 C 3.989591 2.863027 3.588400 3.109567 4.014789 17 H 4.886992 2.881457 3.734173 3.229878 4.273143 18 H 4.585170 3.914226 4.521301 4.217468 5.076093 19 C 5.015688 1.491961 2.252445 2.336231 3.332724 20 C 4.562721 2.329018 3.348966 1.505584 2.244410 21 O 5.442896 2.344148 3.315220 2.355785 3.293322 22 O 5.981781 2.520454 2.983279 3.542387 4.534082 23 O 5.267840 3.540432 4.549926 2.539464 2.978941 11 12 13 14 15 11 H 0.000000 12 H 4.860536 0.000000 13 C 2.207292 3.512454 0.000000 14 H 2.473782 4.238771 1.121595 0.000000 15 H 2.640425 4.149707 1.127875 1.803001 0.000000 16 C 3.489378 2.208053 1.522194 2.189370 2.159072 17 H 4.094058 2.484707 2.188676 2.326798 2.957369 18 H 4.249738 2.598851 2.159250 2.838150 2.235783 19 C 4.535190 2.782900 3.671303 3.708511 4.746898 20 C 3.073078 4.307521 2.991048 2.573327 4.070902 21 O 4.287243 3.940244 3.594155 3.213938 4.686323 22 O 5.643592 2.834165 4.467119 4.514183 5.452160 23 O 3.277783 5.395369 3.413467 2.650142 4.338930 16 17 18 19 20 16 C 0.000000 17 H 1.123678 0.000000 18 H 1.126730 1.800370 0.000000 19 C 2.981297 2.425408 3.960971 0.000000 20 C 3.346263 3.037565 4.426276 2.282109 0.000000 21 O 3.365421 2.664827 4.374804 1.403364 1.401475 22 O 3.448154 2.701943 4.199631 1.220001 3.390788 23 O 4.090379 3.748412 5.068256 3.391042 1.219961 21 22 23 21 O 0.000000 22 O 2.218111 0.000000 23 O 2.208441 4.386822 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.225665 0.923459 -0.544697 2 6 0 1.248483 1.367754 0.325531 3 6 0 1.496550 -1.304550 -0.052218 4 6 0 2.350196 -0.454504 -0.758506 5 1 0 2.766629 1.634722 -1.185757 6 1 0 2.948434 -0.828674 -1.601157 7 6 0 -0.305559 0.725619 -1.093237 8 1 0 0.060804 1.386888 -1.881800 9 6 0 -0.258296 -0.673395 -1.116944 10 1 0 0.056455 -1.289394 -1.964582 11 1 0 1.420574 -2.369047 -0.322665 12 1 0 0.924128 2.419834 0.344390 13 6 0 1.117084 -0.944304 1.335689 14 1 0 0.234374 -1.541947 1.684430 15 1 0 1.983988 -1.236875 1.995220 16 6 0 0.867384 0.546840 1.512366 17 1 0 -0.204975 0.740718 1.786425 18 1 0 1.485666 0.908018 2.382308 19 6 0 -1.467778 1.126636 -0.248028 20 6 0 -1.401679 -1.154462 -0.263696 21 8 0 -2.148279 -0.038455 0.137862 22 8 0 -1.896157 2.163275 0.231841 23 8 0 -1.819111 -2.222171 0.153500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2292592 0.8768409 0.6770617 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 470.6994323600 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.008994 -0.000234 0.015872 Ang= -2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.465720025489E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-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 -0.007385788 0.003259958 -0.006354958 2 6 0.009354056 -0.000890813 0.006618775 3 6 -0.003610466 0.001412177 -0.004758673 4 6 0.003415449 0.001173043 -0.000493488 5 1 -0.000685188 0.000328993 -0.000522092 6 1 -0.001510671 0.000377790 0.001157402 7 6 0.005206770 -0.010622780 -0.001038759 8 1 -0.001645389 -0.001097603 0.001594005 9 6 0.011365365 0.011908541 0.002616759 10 1 -0.002006745 0.000059152 0.000629516 11 1 -0.000839529 0.001074895 0.000741673 12 1 -0.002569226 -0.001632813 0.001227552 13 6 -0.001344406 -0.002631572 0.003089029 14 1 0.001413428 -0.000606907 -0.001261857 15 1 0.000794521 0.001099689 0.000787629 16 6 -0.001209228 -0.002793924 0.000510185 17 1 0.000252312 0.000721685 -0.000161475 18 1 0.000463453 -0.000941092 -0.000191684 19 6 -0.006906018 0.002811295 0.000825484 20 6 -0.006621974 -0.000562251 -0.005079060 21 8 0.006935389 -0.003079155 0.008628999 22 8 0.000407645 -0.003425708 -0.005053375 23 8 -0.003273760 0.004057401 -0.003511588 ------------------------------------------------------------------- Cartesian Forces: Max 0.011908541 RMS 0.004006096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010585857 RMS 0.002043865 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 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 --- -0.05211 0.00226 0.00363 0.00924 0.01085 Eigenvalues --- 0.01219 0.01468 0.01610 0.01990 0.02239 Eigenvalues --- 0.02610 0.02742 0.03188 0.03353 0.03529 Eigenvalues --- 0.03653 0.03779 0.03875 0.03931 0.03958 Eigenvalues --- 0.04392 0.04836 0.05151 0.05881 0.06563 Eigenvalues --- 0.06634 0.07100 0.07202 0.08348 0.08719 Eigenvalues --- 0.08907 0.09763 0.10287 0.10437 0.12006 Eigenvalues --- 0.13322 0.13848 0.15842 0.18595 0.27199 Eigenvalues --- 0.28071 0.29188 0.31785 0.32125 0.32210 Eigenvalues --- 0.32248 0.32918 0.33118 0.34522 0.34834 Eigenvalues --- 0.35000 0.36437 0.36624 0.36966 0.37489 Eigenvalues --- 0.40132 0.46051 0.48130 0.59102 0.67939 Eigenvalues --- 1.12216 1.12842 1.19555 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D73 D3 1 0.54943 0.54335 0.15745 -0.15111 -0.14977 D20 D58 R7 D46 D6 1 0.13164 -0.12934 -0.11568 -0.11360 -0.11191 RFO step: Lambda0=8.430518616D-06 Lambda=-5.08721116D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04279498 RMS(Int)= 0.00159861 Iteration 2 RMS(Cart)= 0.00189609 RMS(Int)= 0.00032512 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00032508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61137 0.01059 0.00000 0.02453 0.02467 2.63604 R2 2.64562 0.00101 0.00000 -0.00566 -0.00540 2.64022 R3 2.07827 0.00051 0.00000 -0.00027 -0.00027 2.07800 R4 4.15752 0.00116 0.00000 -0.02914 -0.02928 4.12824 R5 2.08079 0.00089 0.00000 0.00234 0.00234 2.08313 R6 2.82052 -0.00139 0.00000 -0.00639 -0.00642 2.81409 R7 2.63895 -0.00091 0.00000 -0.00148 -0.00139 2.63756 R8 4.05807 0.00163 0.00000 0.02419 0.02424 4.08231 R9 2.08048 0.00084 0.00000 0.00175 0.00175 2.08223 R10 2.80295 0.00439 0.00000 0.01210 0.01203 2.81499 R11 2.07694 0.00006 0.00000 0.00060 0.00060 2.07754 R12 2.06433 -0.00014 0.00000 -0.00034 -0.00034 2.06399 R13 2.64564 0.00707 0.00000 0.01584 0.01579 2.66143 R14 2.81940 -0.00369 0.00000 -0.01267 -0.01270 2.80670 R15 2.06751 0.00003 0.00000 -0.00129 -0.00129 2.06622 R16 2.84514 -0.00848 0.00000 -0.03206 -0.03199 2.81316 R17 2.11951 0.00038 0.00000 0.00276 0.00276 2.12227 R18 2.13137 0.00012 0.00000 -0.00202 -0.00202 2.12936 R19 2.87653 0.00130 0.00000 0.00030 0.00018 2.87672 R20 2.12344 0.00001 0.00000 0.00121 0.00121 2.12465 R21 2.12921 -0.00007 0.00000 -0.00093 -0.00093 2.12828 R22 2.65197 0.00709 0.00000 0.01439 0.01431 2.66628 R23 2.30547 0.00165 0.00000 0.00119 0.00119 2.30666 R24 2.64840 0.00924 0.00000 0.01686 0.01682 2.66522 R25 2.30539 0.00047 0.00000 0.00085 0.00085 2.30624 A1 2.06636 -0.00137 0.00000 -0.00391 -0.00388 2.06249 A2 2.10247 0.00154 0.00000 0.00317 0.00315 2.10562 A3 2.09877 -0.00010 0.00000 0.00246 0.00238 2.10114 A4 1.57035 0.00059 0.00000 0.02349 0.02340 1.59375 A5 2.12503 0.00038 0.00000 -0.01314 -0.01410 2.11093 A6 2.09957 -0.00020 0.00000 -0.00114 -0.00141 2.09816 A7 1.65273 0.00069 0.00000 0.03455 0.03501 1.68775 A8 1.74355 -0.00039 0.00000 -0.00302 -0.00323 1.74033 A9 2.02271 -0.00043 0.00000 -0.00174 -0.00227 2.02044 A10 1.64072 0.00216 0.00000 0.00162 0.00141 1.64212 A11 2.10192 -0.00040 0.00000 0.00073 0.00077 2.10269 A12 2.07350 -0.00034 0.00000 0.00302 0.00297 2.07648 A13 1.67699 0.00009 0.00000 0.01374 0.01388 1.69086 A14 1.75534 -0.00208 0.00000 -0.01352 -0.01348 1.74186 A15 2.03425 0.00064 0.00000 -0.00450 -0.00449 2.02976 A16 2.05727 0.00113 0.00000 0.00304 0.00283 2.06010 A17 2.09508 -0.00028 0.00000 0.00438 0.00412 2.09920 A18 2.10979 -0.00063 0.00000 0.00029 0.00002 2.10981 A19 1.62276 0.00006 0.00000 -0.02654 -0.02638 1.59637 A20 1.85328 0.00009 0.00000 0.01095 0.01044 1.86371 A21 1.67747 -0.00057 0.00000 0.02017 0.02073 1.69820 A22 2.19120 -0.00036 0.00000 0.00161 0.00180 2.19299 A23 2.10307 0.00034 0.00000 0.00591 0.00617 2.10924 A24 1.88019 0.00022 0.00000 -0.00744 -0.00795 1.87224 A25 1.88903 -0.00091 0.00000 -0.00746 -0.00781 1.88122 A26 1.55435 -0.00012 0.00000 -0.00070 -0.00034 1.55401 A27 1.81903 -0.00029 0.00000 -0.03418 -0.03370 1.78533 A28 2.19624 0.00015 0.00000 -0.00149 -0.00175 2.19449 A29 1.85882 0.00071 0.00000 0.00639 0.00568 1.86450 A30 2.06877 -0.00012 0.00000 0.01909 0.01903 2.08780 A31 1.94215 -0.00064 0.00000 -0.01238 -0.01227 1.92987 A32 1.86244 -0.00031 0.00000 0.00447 0.00434 1.86678 A33 1.96979 0.00125 0.00000 0.00775 0.00747 1.97727 A34 1.85967 0.00027 0.00000 -0.00096 -0.00094 1.85873 A35 1.93563 -0.00046 0.00000 -0.00972 -0.00972 1.92591 A36 1.88843 -0.00014 0.00000 0.01181 0.01185 1.90029 A37 1.98735 -0.00023 0.00000 -0.00425 -0.00440 1.98294 A38 1.92060 -0.00015 0.00000 0.00097 0.00091 1.92151 A39 1.87290 0.00014 0.00000 0.00292 0.00300 1.87590 A40 1.93251 0.00015 0.00000 -0.00861 -0.00860 1.92391 A41 1.88979 0.00017 0.00000 0.01135 0.01142 1.90122 A42 1.85465 -0.00007 0.00000 -0.00157 -0.00157 1.85309 A43 1.88637 0.00133 0.00000 0.01635 0.01483 1.90121 A44 2.38145 -0.00481 0.00000 -0.02554 -0.02539 2.35606 A45 2.01198 0.00353 0.00000 0.01323 0.01339 2.02538 A46 1.88863 0.00259 0.00000 0.01545 0.01447 1.90310 A47 2.39396 -0.00835 0.00000 -0.04145 -0.04095 2.35301 A48 2.00057 0.00576 0.00000 0.02600 0.02648 2.02705 A49 1.90075 -0.00471 0.00000 -0.01634 -0.01809 1.88266 D1 -1.19518 0.00023 0.00000 0.00269 0.00297 -1.19221 D2 -2.86210 -0.00097 0.00000 -0.05181 -0.05132 -2.91342 D3 0.57578 0.00010 0.00000 0.01304 0.01302 0.58880 D4 1.75814 0.00059 0.00000 0.01321 0.01333 1.77148 D5 0.09122 -0.00060 0.00000 -0.04130 -0.04096 0.05026 D6 -2.75409 0.00046 0.00000 0.02356 0.02338 -2.73070 D7 -0.02613 0.00018 0.00000 0.00311 0.00314 -0.02299 D8 2.89844 0.00120 0.00000 0.04236 0.04232 2.94076 D9 -2.97986 -0.00037 0.00000 -0.00746 -0.00728 -2.98714 D10 -0.05529 0.00065 0.00000 0.03179 0.03190 -0.02340 D11 -1.04977 -0.00073 0.00000 -0.04067 -0.04097 -1.09074 D12 1.19138 -0.00107 0.00000 -0.04660 -0.04683 1.14456 D13 3.11969 -0.00102 0.00000 -0.04503 -0.04540 3.07429 D14 1.07730 -0.00026 0.00000 -0.04986 -0.04967 1.02764 D15 -2.96473 -0.00060 0.00000 -0.05579 -0.05552 -3.02025 D16 -1.03643 -0.00054 0.00000 -0.05422 -0.05409 -1.09052 D17 3.12509 -0.00061 0.00000 -0.04396 -0.04403 3.08106 D18 -0.91695 -0.00095 0.00000 -0.04989 -0.04988 -0.96683 D19 1.01135 -0.00089 0.00000 -0.04832 -0.04845 0.96290 D20 -0.45815 0.00021 0.00000 -0.03473 -0.03471 -0.49286 D21 -2.63949 0.00030 0.00000 -0.02086 -0.02076 -2.66025 D22 1.63289 0.00038 0.00000 -0.02110 -0.02102 1.61187 D23 1.21424 0.00062 0.00000 -0.00907 -0.00934 1.20491 D24 -0.96710 0.00071 0.00000 0.00480 0.00462 -0.96248 D25 -2.97790 0.00079 0.00000 0.00456 0.00435 -2.97355 D26 2.96304 0.00109 0.00000 0.02836 0.02839 2.99143 D27 0.78169 0.00118 0.00000 0.04223 0.04235 0.82404 D28 -1.22911 0.00126 0.00000 0.04199 0.04208 -1.18703 D29 1.20076 -0.00036 0.00000 -0.00392 -0.00413 1.19663 D30 -1.72189 -0.00143 0.00000 -0.04405 -0.04409 -1.76599 D31 2.93667 0.00099 0.00000 0.01329 0.01314 2.94981 D32 0.01402 -0.00009 0.00000 -0.02684 -0.02682 -0.01281 D33 -0.62109 0.00087 0.00000 0.01019 0.01007 -0.61101 D34 2.73945 -0.00021 0.00000 -0.02994 -0.02989 2.70956 D35 -0.88376 -0.00049 0.00000 -0.04236 -0.04222 -0.92597 D36 1.34446 -0.00059 0.00000 -0.04599 -0.04602 1.29844 D37 -2.85739 -0.00078 0.00000 -0.03056 -0.03032 -2.88772 D38 -2.99916 -0.00046 0.00000 -0.04538 -0.04535 -3.04452 D39 -0.77095 -0.00056 0.00000 -0.04901 -0.04916 -0.82011 D40 1.31039 -0.00075 0.00000 -0.03358 -0.03346 1.27693 D41 1.21572 -0.00068 0.00000 -0.04139 -0.04132 1.17441 D42 -2.83925 -0.00079 0.00000 -0.04503 -0.04512 -2.88437 D43 -0.75791 -0.00098 0.00000 -0.02959 -0.02942 -0.78734 D44 2.87576 -0.00015 0.00000 -0.04768 -0.04775 2.82801 D45 -1.38538 -0.00034 0.00000 -0.05271 -0.05277 -1.43815 D46 0.68659 0.00000 0.00000 -0.03089 -0.03088 0.65571 D47 1.12018 -0.00136 0.00000 -0.04243 -0.04224 1.07794 D48 -3.14096 -0.00154 0.00000 -0.04746 -0.04726 3.09496 D49 -1.06899 -0.00120 0.00000 -0.02564 -0.02538 -1.09437 D50 -0.66610 -0.00050 0.00000 -0.04951 -0.04954 -0.71564 D51 1.35594 -0.00069 0.00000 -0.05454 -0.05456 1.30138 D52 -2.85527 -0.00035 0.00000 -0.03272 -0.03268 -2.88795 D53 -0.17387 -0.00058 0.00000 0.04769 0.04776 -0.12610 D54 -1.96294 0.00024 0.00000 0.05543 0.05539 -1.90755 D55 1.77314 -0.00099 0.00000 0.00824 0.00850 1.78164 D56 1.67432 -0.00061 0.00000 0.02229 0.02221 1.69653 D57 -0.11476 0.00022 0.00000 0.03002 0.02984 -0.08491 D58 -2.66186 -0.00102 0.00000 -0.01716 -0.01705 -2.67891 D59 -1.95539 -0.00006 0.00000 0.02374 0.02358 -1.93181 D60 2.53872 0.00076 0.00000 0.03147 0.03121 2.56993 D61 -0.00838 -0.00047 0.00000 -0.01571 -0.01568 -0.02406 D62 -1.97814 0.00088 0.00000 0.05290 0.05376 -1.92438 D63 1.06691 0.00194 0.00000 0.11200 0.11226 1.17916 D64 2.61025 0.00109 0.00000 0.07077 0.07102 2.68126 D65 -0.62789 0.00215 0.00000 0.12986 0.12951 -0.49838 D66 -0.07259 0.00081 0.00000 0.07056 0.07091 -0.00168 D67 2.97245 0.00187 0.00000 0.12966 0.12941 3.10186 D68 2.08207 -0.00092 0.00000 -0.06503 -0.06558 2.01649 D69 -1.05104 -0.00069 0.00000 -0.06501 -0.06534 -1.11638 D70 0.08690 -0.00007 0.00000 -0.04427 -0.04457 0.04233 D71 -3.04620 0.00017 0.00000 -0.04426 -0.04434 -3.09054 D72 -2.51155 -0.00127 0.00000 -0.07948 -0.08004 -2.59159 D73 0.63853 -0.00104 0.00000 -0.07947 -0.07980 0.55873 D74 -0.15170 0.00038 0.00000 0.04234 0.04239 -0.10930 D75 2.02328 0.00013 0.00000 0.03351 0.03351 2.05679 D76 -2.23317 0.00023 0.00000 0.03347 0.03346 -2.19971 D77 -2.34438 0.00064 0.00000 0.06055 0.06063 -2.28376 D78 -0.16941 0.00038 0.00000 0.05172 0.05174 -0.11767 D79 1.85733 0.00048 0.00000 0.05168 0.05169 1.90902 D80 1.90508 0.00065 0.00000 0.06016 0.06026 1.96534 D81 -2.20313 0.00039 0.00000 0.05132 0.05137 -2.15175 D82 -0.17639 0.00050 0.00000 0.05129 0.05132 -0.12507 D83 0.12873 -0.00140 0.00000 -0.10111 -0.10046 0.02827 D84 -2.93934 -0.00171 0.00000 -0.14361 -0.14403 -3.08337 D85 -0.13407 0.00097 0.00000 0.09151 0.09073 -0.04334 D86 3.00117 0.00072 0.00000 0.09114 0.09019 3.09136 Item Value Threshold Converged? Maximum Force 0.010586 0.000450 NO RMS Force 0.002044 0.000300 NO Maximum Displacement 0.203188 0.001800 NO RMS Displacement 0.042735 0.001200 NO Predicted change in Energy=-3.172046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.192807 -0.727650 -0.732937 2 6 0 -1.273039 -1.345216 0.114690 3 6 0 -1.323050 1.365163 0.039623 4 6 0 -2.209534 0.668492 -0.783104 5 1 0 -2.766221 -1.317373 -1.462739 6 1 0 -2.779045 1.188169 -1.566844 7 6 0 0.395349 -0.681516 -1.129630 8 1 0 0.027500 -1.259571 -1.980207 9 6 0 0.430980 0.723926 -1.046166 10 1 0 0.165745 1.418196 -1.848139 11 1 0 -1.171581 2.448496 -0.092890 12 1 0 -1.068505 -2.425731 0.038417 13 6 0 -1.003377 0.813942 1.386082 14 1 0 -0.063289 1.277531 1.789290 15 1 0 -1.836721 1.128376 2.076273 16 6 0 -0.894904 -0.704368 1.404616 17 1 0 0.143775 -1.016374 1.701081 18 1 0 -1.582990 -1.110190 2.198501 19 6 0 1.489835 -1.202137 -0.271143 20 6 0 1.530924 1.072041 -0.105399 21 8 0 2.169704 -0.113246 0.314375 22 8 0 1.883849 -2.313082 0.045863 23 8 0 1.967687 2.112142 0.360252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394931 0.000000 3 C 2.394409 2.711880 0.000000 4 C 1.397144 2.395429 1.395738 0.000000 5 H 1.099631 2.172245 3.396445 2.171512 0.000000 6 H 2.170124 3.393178 2.175313 1.099389 2.507737 7 C 2.618786 2.184570 2.917009 2.954322 3.242036 8 H 2.601612 2.467251 3.576720 3.186661 2.841829 9 C 3.014870 2.921065 2.160265 2.654165 3.816088 10 H 3.378031 3.682288 2.404780 2.708931 4.028436 11 H 3.397126 3.800741 1.101867 2.173052 4.312903 12 H 2.177732 1.102344 3.799431 3.398685 2.522729 13 C 2.877758 2.520143 1.489627 2.486230 3.970630 14 H 3.862283 3.338650 2.157779 3.405071 4.961357 15 H 3.385748 3.206899 2.113733 2.920020 4.401166 16 C 2.500845 1.489155 2.515845 2.898123 3.478408 17 H 3.386358 2.152239 3.253266 3.814186 4.309110 18 H 3.018534 2.119806 3.294798 3.527922 3.853264 19 C 3.741689 2.793351 3.820985 4.176923 4.421220 20 C 4.183164 3.708608 2.872650 3.822716 5.100698 21 O 4.528339 3.661981 3.802699 4.581845 5.382510 22 O 4.442887 3.302642 4.879932 5.131546 4.989034 23 O 5.154530 4.745095 3.389650 4.565146 6.123295 6 7 8 9 10 6 H 0.000000 7 C 3.709940 0.000000 8 H 3.746865 1.092218 0.000000 9 C 3.284949 1.408369 2.229235 0.000000 10 H 2.967124 2.231091 2.684584 1.093399 0.000000 11 H 2.518910 3.650626 4.330071 2.539897 2.435335 12 H 4.308489 2.559196 2.576043 3.653097 4.456259 13 C 3.465951 3.243707 4.085837 2.825122 3.491727 14 H 4.318212 3.545181 4.544693 2.930971 3.647346 15 H 3.763489 4.305305 5.062868 3.880164 4.415300 16 C 3.995155 2.843884 3.551916 3.131186 4.026247 17 H 4.907364 2.861528 3.691144 3.264736 4.304019 18 H 4.570649 3.895387 4.480803 4.236499 5.081939 19 C 5.061199 1.485242 2.250026 2.330569 3.332608 20 C 4.552487 2.326702 3.348372 1.488658 2.240687 21 O 5.451861 2.357206 3.341886 2.361163 3.322294 22 O 6.049972 2.501884 2.942936 3.539319 4.523446 23 O 5.205659 3.535041 4.539880 2.503322 2.933521 11 12 13 14 15 11 H 0.000000 12 H 4.877084 0.000000 13 C 2.210750 3.509404 0.000000 14 H 2.478319 4.217839 1.123057 0.000000 15 H 2.624956 4.168295 1.126807 1.802683 0.000000 16 C 3.501374 2.204479 1.522292 2.183457 2.167277 17 H 4.117501 2.494065 2.182942 2.304920 2.943311 18 H 4.252525 2.580951 2.167547 2.859748 2.256213 19 C 4.521285 2.852738 3.609303 3.578593 4.691228 20 C 3.032872 4.360289 2.951916 2.484670 4.012966 21 O 4.229961 3.988701 3.475152 3.015940 4.549434 22 O 5.659287 2.954512 4.462123 4.441102 5.459747 23 O 3.189588 5.469399 3.400716 2.619844 4.287894 16 17 18 19 20 16 C 0.000000 17 H 1.124319 0.000000 18 H 1.126236 1.799429 0.000000 19 C 2.956843 2.395006 3.943329 0.000000 20 C 3.364582 3.090150 4.445958 2.280580 0.000000 21 O 3.306036 2.615910 4.315848 1.410935 1.410374 22 O 3.486494 2.729297 4.254383 1.220631 3.406831 23 O 4.149439 3.861617 5.135162 3.407557 1.220411 21 22 23 21 O 0.000000 22 O 2.234523 0.000000 23 O 2.235009 4.437170 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.245668 0.893317 -0.571482 2 6 0 1.256711 1.383373 0.281538 3 6 0 1.477719 -1.303801 -0.009232 4 6 0 2.350954 -0.490447 -0.733111 5 1 0 2.809658 1.574207 -1.225309 6 1 0 2.982012 -0.908958 -1.530149 7 6 0 -0.317019 0.728654 -1.084867 8 1 0 0.047438 1.395917 -1.869004 9 6 0 -0.268632 -0.678529 -1.116499 10 1 0 0.070524 -1.287051 -1.959230 11 1 0 1.399093 -2.379395 -0.235123 12 1 0 0.988687 2.452636 0.283528 13 6 0 1.071722 -0.885996 1.361751 14 1 0 0.147074 -1.435777 1.684278 15 1 0 1.895164 -1.207272 2.060620 16 6 0 0.868603 0.616551 1.497653 17 1 0 -0.198294 0.841434 1.771972 18 1 0 1.498408 0.994673 2.351337 19 6 0 -1.474633 1.111123 -0.236580 20 6 0 -1.381022 -1.167447 -0.256471 21 8 0 -2.108141 -0.060607 0.228666 22 8 0 -1.948990 2.166891 0.151081 23 8 0 -1.770391 -2.266435 0.104113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211561 0.8825831 0.6764247 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 470.6704493160 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.009463 0.001990 -0.002413 Ang= 1.14 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) = -0.496823222126E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 0.000925253 -0.000596946 0.000760596 2 6 0.000752633 0.001190076 -0.002317568 3 6 -0.000058702 -0.000457567 -0.000407118 4 6 0.001164886 -0.000037570 -0.000183414 5 1 -0.000039413 0.000037011 0.000052872 6 1 -0.000366295 0.000146865 0.000431179 7 6 0.000085745 -0.001599938 -0.000809298 8 1 -0.000278096 -0.000657392 0.000556042 9 6 -0.000142643 0.001938230 -0.001923749 10 1 -0.001132011 0.000040384 0.000229086 11 1 -0.000307443 0.000112463 0.000552373 12 1 -0.001160808 -0.000153834 0.000101170 13 6 -0.000604215 -0.000110219 0.000077967 14 1 0.000441236 -0.000287252 -0.000544639 15 1 0.000443689 0.000312656 0.000317422 16 6 -0.000733283 -0.000143209 0.000546143 17 1 -0.000105283 0.000266504 0.000276029 18 1 -0.000009688 -0.000149803 -0.000098842 19 6 -0.000053729 0.000296233 0.002635642 20 6 0.000553543 -0.000362660 0.000972917 21 8 -0.001198246 0.000260881 0.000623846 22 8 0.001040807 -0.000033868 -0.001342870 23 8 0.000782064 -0.000011043 -0.000505788 ------------------------------------------------------------------- Cartesian Forces: Max 0.002635642 RMS 0.000783714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001462364 RMS 0.000326231 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 13 31 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 --- -0.05224 0.00171 0.00385 0.00863 0.01084 Eigenvalues --- 0.01221 0.01462 0.01606 0.02001 0.02247 Eigenvalues --- 0.02621 0.02756 0.03204 0.03362 0.03543 Eigenvalues --- 0.03681 0.03797 0.03886 0.03934 0.03959 Eigenvalues --- 0.04433 0.04868 0.05147 0.05897 0.06566 Eigenvalues --- 0.06637 0.07107 0.07214 0.08376 0.08738 Eigenvalues --- 0.08911 0.09801 0.10392 0.10470 0.12031 Eigenvalues --- 0.13336 0.13901 0.15900 0.18641 0.27052 Eigenvalues --- 0.28114 0.29236 0.31804 0.32125 0.32210 Eigenvalues --- 0.32252 0.32899 0.33104 0.34534 0.34844 Eigenvalues --- 0.34951 0.36439 0.36633 0.36982 0.37399 Eigenvalues --- 0.40143 0.46125 0.48148 0.58748 0.68018 Eigenvalues --- 1.12187 1.12823 1.19408 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D73 D3 1 0.54847 0.54493 0.15752 -0.15127 -0.14963 D20 D58 R7 D46 D6 1 0.13188 -0.12903 -0.11501 -0.11311 -0.11220 RFO step: Lambda0=1.522262268D-06 Lambda=-1.36358664D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06245102 RMS(Int)= 0.00156209 Iteration 2 RMS(Cart)= 0.00202138 RMS(Int)= 0.00045645 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00045645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63604 -0.00125 0.00000 -0.00906 -0.00887 2.62717 R2 2.64022 0.00025 0.00000 0.00151 0.00172 2.64193 R3 2.07800 -0.00003 0.00000 -0.00003 -0.00003 2.07797 R4 4.12824 -0.00042 0.00000 -0.02030 -0.02041 4.10783 R5 2.08313 -0.00007 0.00000 -0.00027 -0.00027 2.08286 R6 2.81409 0.00045 0.00000 0.00351 0.00352 2.81762 R7 2.63756 -0.00054 0.00000 -0.00612 -0.00611 2.63145 R8 4.08231 -0.00040 0.00000 0.00970 0.00967 4.09198 R9 2.08223 0.00000 0.00000 0.00113 0.00113 2.08335 R10 2.81499 -0.00020 0.00000 -0.00108 -0.00107 2.81391 R11 2.07754 -0.00005 0.00000 0.00009 0.00009 2.07763 R12 2.06399 0.00001 0.00000 -0.00045 -0.00045 2.06354 R13 2.66143 0.00146 0.00000 0.00250 0.00226 2.66369 R14 2.80670 0.00112 0.00000 0.01270 0.01284 2.81954 R15 2.06622 0.00013 0.00000 -0.00118 -0.00118 2.06504 R16 2.81316 0.00106 0.00000 0.00796 0.00782 2.82097 R17 2.12227 0.00006 0.00000 0.00181 0.00181 2.12408 R18 2.12936 -0.00005 0.00000 -0.00117 -0.00117 2.12819 R19 2.87672 -0.00018 0.00000 -0.00106 -0.00103 2.87569 R20 2.12465 -0.00010 0.00000 -0.00006 -0.00006 2.12460 R21 2.12828 -0.00001 0.00000 -0.00062 -0.00062 2.12766 R22 2.66628 -0.00024 0.00000 -0.00761 -0.00752 2.65876 R23 2.30666 0.00002 0.00000 -0.00052 -0.00052 2.30614 R24 2.66522 -0.00044 0.00000 -0.00644 -0.00652 2.65870 R25 2.30624 0.00008 0.00000 0.00022 0.00022 2.30646 A1 2.06249 0.00004 0.00000 -0.00067 -0.00088 2.06160 A2 2.10562 0.00002 0.00000 0.00519 0.00528 2.11089 A3 2.10114 -0.00002 0.00000 -0.00233 -0.00234 2.09880 A4 1.59375 0.00006 0.00000 0.02258 0.02231 1.61605 A5 2.11093 -0.00001 0.00000 -0.00796 -0.00849 2.10244 A6 2.09816 -0.00013 0.00000 -0.00444 -0.00462 2.09354 A7 1.68775 0.00017 0.00000 0.02006 0.02087 1.70861 A8 1.74033 0.00018 0.00000 -0.00356 -0.00415 1.73618 A9 2.02044 0.00000 0.00000 -0.00143 -0.00154 2.01890 A10 1.64212 -0.00023 0.00000 -0.01891 -0.01926 1.62287 A11 2.10269 0.00020 0.00000 0.00284 0.00298 2.10567 A12 2.07648 -0.00011 0.00000 0.01008 0.00999 2.08647 A13 1.69086 0.00005 0.00000 0.01312 0.01384 1.70470 A14 1.74186 0.00030 0.00000 0.00191 0.00145 1.74331 A15 2.02976 -0.00013 0.00000 -0.01105 -0.01101 2.01875 A16 2.06010 0.00020 0.00000 0.00187 0.00150 2.06160 A17 2.09920 0.00005 0.00000 0.00323 0.00334 2.10254 A18 2.10981 -0.00021 0.00000 -0.00332 -0.00316 2.10665 A19 1.59637 -0.00029 0.00000 -0.03550 -0.03467 1.56170 A20 1.86371 -0.00021 0.00000 0.00657 0.00447 1.86819 A21 1.69820 0.00052 0.00000 0.03571 0.03667 1.73487 A22 2.19299 0.00018 0.00000 0.00885 0.00900 2.20199 A23 2.10924 0.00015 0.00000 -0.00533 -0.00521 2.10403 A24 1.87224 -0.00030 0.00000 -0.00412 -0.00424 1.86800 A25 1.88122 -0.00007 0.00000 0.00263 0.00057 1.88179 A26 1.55401 -0.00012 0.00000 0.00093 0.00189 1.55590 A27 1.78533 0.00014 0.00000 -0.04071 -0.03989 1.74544 A28 2.19449 0.00014 0.00000 0.00520 0.00524 2.19973 A29 1.86450 -0.00037 0.00000 0.00006 -0.00010 1.86440 A30 2.08780 0.00030 0.00000 0.01394 0.01354 2.10133 A31 1.92987 -0.00004 0.00000 -0.00450 -0.00421 1.92566 A32 1.86678 0.00004 0.00000 0.00423 0.00445 1.87123 A33 1.97727 -0.00003 0.00000 0.00257 0.00167 1.97894 A34 1.85873 0.00002 0.00000 -0.00204 -0.00216 1.85657 A35 1.92591 0.00001 0.00000 -0.00500 -0.00497 1.92094 A36 1.90029 -0.00001 0.00000 0.00497 0.00544 1.90573 A37 1.98294 0.00006 0.00000 0.00024 -0.00059 1.98236 A38 1.92151 0.00005 0.00000 0.00141 0.00167 1.92318 A39 1.87590 0.00005 0.00000 -0.00011 0.00012 1.87602 A40 1.92391 -0.00016 0.00000 -0.00636 -0.00635 1.91756 A41 1.90122 0.00004 0.00000 0.00602 0.00650 1.90772 A42 1.85309 -0.00003 0.00000 -0.00102 -0.00113 1.85196 A43 1.90121 0.00001 0.00000 0.00077 0.00030 1.90150 A44 2.35606 -0.00003 0.00000 -0.00203 -0.00229 2.35377 A45 2.02538 0.00004 0.00000 0.00272 0.00247 2.02785 A46 1.90310 0.00013 0.00000 0.00066 0.00007 1.90316 A47 2.35301 0.00026 0.00000 0.00581 0.00606 2.35907 A48 2.02705 -0.00039 0.00000 -0.00637 -0.00611 2.02094 A49 1.88266 0.00054 0.00000 0.00533 0.00482 1.88748 D1 -1.19221 -0.00025 0.00000 -0.00456 -0.00364 -1.19585 D2 -2.91342 -0.00049 0.00000 -0.04093 -0.04049 -2.95391 D3 0.58880 -0.00003 0.00000 0.00419 0.00417 0.59297 D4 1.77148 0.00000 0.00000 0.00899 0.00962 1.78110 D5 0.05026 -0.00024 0.00000 -0.02738 -0.02723 0.02303 D6 -2.73070 0.00023 0.00000 0.01775 0.01743 -2.71327 D7 -0.02299 0.00006 0.00000 0.01733 0.01737 -0.00561 D8 2.94076 0.00033 0.00000 0.02815 0.02788 2.96864 D9 -2.98714 -0.00020 0.00000 0.00302 0.00340 -2.98374 D10 -0.02340 0.00008 0.00000 0.01383 0.01391 -0.00949 D11 -1.09074 -0.00032 0.00000 -0.08416 -0.08449 -1.17523 D12 1.14456 -0.00030 0.00000 -0.08716 -0.08731 1.05724 D13 3.07429 -0.00048 0.00000 -0.07673 -0.07669 2.99760 D14 1.02764 -0.00031 0.00000 -0.08681 -0.08685 0.94079 D15 -3.02025 -0.00028 0.00000 -0.08981 -0.08967 -3.10992 D16 -1.09052 -0.00046 0.00000 -0.07938 -0.07904 -1.16956 D17 3.08106 -0.00023 0.00000 -0.08397 -0.08403 2.99703 D18 -0.96683 -0.00020 0.00000 -0.08698 -0.08685 -1.05368 D19 0.96290 -0.00038 0.00000 -0.07655 -0.07623 0.88668 D20 -0.49286 -0.00019 0.00000 -0.05262 -0.05272 -0.54558 D21 -2.66025 -0.00006 0.00000 -0.04550 -0.04522 -2.70547 D22 1.61187 -0.00008 0.00000 -0.04497 -0.04482 1.56705 D23 1.20491 -0.00004 0.00000 -0.02916 -0.03002 1.17489 D24 -0.96248 0.00009 0.00000 -0.02205 -0.02252 -0.98500 D25 -2.97355 0.00007 0.00000 -0.02152 -0.02212 -2.99567 D26 2.99143 0.00025 0.00000 -0.00847 -0.00876 2.98267 D27 0.82404 0.00038 0.00000 -0.00136 -0.00126 0.82278 D28 -1.18703 0.00036 0.00000 -0.00083 -0.00086 -1.18789 D29 1.19663 0.00017 0.00000 0.00013 -0.00081 1.19582 D30 -1.76599 -0.00013 0.00000 -0.01146 -0.01203 -1.77802 D31 2.94981 0.00013 0.00000 0.00448 0.00417 2.95398 D32 -0.01281 -0.00017 0.00000 -0.00710 -0.00706 -0.01987 D33 -0.61101 -0.00002 0.00000 0.00692 0.00692 -0.60410 D34 2.70956 -0.00032 0.00000 -0.00467 -0.00431 2.70525 D35 -0.92597 -0.00019 0.00000 -0.08804 -0.08798 -1.01395 D36 1.29844 -0.00010 0.00000 -0.08150 -0.08148 1.21696 D37 -2.88772 0.00019 0.00000 -0.07129 -0.07109 -2.95880 D38 -3.04452 -0.00036 0.00000 -0.08951 -0.08949 -3.13401 D39 -0.82011 -0.00027 0.00000 -0.08296 -0.08299 -0.90310 D40 1.27693 0.00002 0.00000 -0.07276 -0.07260 1.20433 D41 1.17441 -0.00030 0.00000 -0.08187 -0.08202 1.09239 D42 -2.88437 -0.00022 0.00000 -0.07533 -0.07552 -2.95989 D43 -0.78734 0.00007 0.00000 -0.06512 -0.06513 -0.85246 D44 2.82801 -0.00032 0.00000 -0.06433 -0.06465 2.76337 D45 -1.43815 -0.00029 0.00000 -0.06671 -0.06690 -1.50505 D46 0.65571 -0.00029 0.00000 -0.05614 -0.05607 0.59964 D47 1.07794 -0.00019 0.00000 -0.04601 -0.04555 1.03239 D48 3.09496 -0.00016 0.00000 -0.04839 -0.04780 3.04716 D49 -1.09437 -0.00016 0.00000 -0.03782 -0.03697 -1.13134 D50 -0.71564 -0.00038 0.00000 -0.05898 -0.05903 -0.77467 D51 1.30138 -0.00035 0.00000 -0.06135 -0.06128 1.24010 D52 -2.88795 -0.00035 0.00000 -0.05078 -0.05045 -2.93840 D53 -0.12610 0.00044 0.00000 0.10172 0.10191 -0.02419 D54 -1.90755 0.00060 0.00000 0.09587 0.09640 -1.81115 D55 1.78164 0.00041 0.00000 0.05665 0.05695 1.83859 D56 1.69653 -0.00002 0.00000 0.06439 0.06394 1.76047 D57 -0.08491 0.00013 0.00000 0.05854 0.05843 -0.02649 D58 -2.67891 -0.00006 0.00000 0.01931 0.01898 -2.65994 D59 -1.93181 0.00006 0.00000 0.06090 0.06079 -1.87101 D60 2.56993 0.00022 0.00000 0.05505 0.05528 2.62521 D61 -0.02406 0.00002 0.00000 0.01583 0.01583 -0.00824 D62 -1.92438 0.00024 0.00000 0.00064 0.00200 -1.92238 D63 1.17916 0.00078 0.00000 0.05237 0.05352 1.23268 D64 2.68126 0.00024 0.00000 0.02164 0.02162 2.70288 D65 -0.49838 0.00078 0.00000 0.07337 0.07314 -0.42524 D66 -0.00168 0.00014 0.00000 0.02019 0.01980 0.01812 D67 3.10186 0.00068 0.00000 0.07192 0.07132 -3.11000 D68 2.01649 -0.00032 0.00000 -0.06106 -0.06228 1.95421 D69 -1.11638 -0.00045 0.00000 -0.07665 -0.07766 -1.19404 D70 0.04233 -0.00017 0.00000 -0.04682 -0.04651 -0.00418 D71 -3.09054 -0.00030 0.00000 -0.06242 -0.06190 3.13075 D72 -2.59159 -0.00030 0.00000 -0.08028 -0.08051 -2.67210 D73 0.55873 -0.00043 0.00000 -0.09588 -0.09590 0.46284 D74 -0.10930 0.00024 0.00000 0.07337 0.07338 -0.03592 D75 2.05679 0.00022 0.00000 0.07046 0.07023 2.12702 D76 -2.19971 0.00011 0.00000 0.06914 0.06904 -2.13067 D77 -2.28376 0.00030 0.00000 0.08129 0.08153 -2.20222 D78 -0.11767 0.00028 0.00000 0.07838 0.07839 -0.03928 D79 1.90902 0.00017 0.00000 0.07706 0.07719 1.98621 D80 1.96534 0.00027 0.00000 0.08368 0.08379 2.04913 D81 -2.15175 0.00025 0.00000 0.08078 0.08065 -2.07110 D82 -0.12507 0.00014 0.00000 0.07945 0.07945 -0.04561 D83 0.02827 -0.00023 0.00000 -0.04940 -0.04901 -0.02074 D84 -3.08337 -0.00066 0.00000 -0.09001 -0.08960 3.11022 D85 -0.04334 0.00024 0.00000 0.05932 0.05895 0.01561 D86 3.09136 0.00034 0.00000 0.07170 0.07106 -3.12077 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.260975 0.001800 NO RMS Displacement 0.062519 0.001200 NO Predicted change in Energy=-8.994814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.198641 -0.704543 -0.758456 2 6 0 -1.297342 -1.351536 0.079289 3 6 0 -1.304419 1.358075 0.062988 4 6 0 -2.200629 0.693458 -0.770173 5 1 0 -2.781129 -1.265634 -1.503461 6 1 0 -2.776204 1.243764 -1.528220 7 6 0 0.412314 -0.703897 -1.096687 8 1 0 0.073575 -1.336956 -1.919433 9 6 0 0.415952 0.705549 -1.078678 10 1 0 0.101478 1.359714 -1.895577 11 1 0 -1.143941 2.444219 -0.036826 12 1 0 -1.136652 -2.438629 -0.005890 13 6 0 -0.965919 0.775458 1.390870 14 1 0 0.016426 1.181332 1.756490 15 1 0 -1.747346 1.130943 2.119776 16 6 0 -0.935329 -0.745981 1.392828 17 1 0 0.077534 -1.107368 1.720748 18 1 0 -1.667078 -1.131993 2.156509 19 6 0 1.512765 -1.155230 -0.195867 20 6 0 1.512902 1.122988 -0.156244 21 8 0 2.138538 -0.025504 0.362390 22 8 0 1.967389 -2.239446 0.131339 23 8 0 1.966039 2.191242 0.222150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390236 0.000000 3 C 2.393490 2.709669 0.000000 4 C 1.398052 2.391550 1.392503 0.000000 5 H 1.099613 2.171198 3.393860 2.170884 0.000000 6 H 2.173020 3.392153 2.170521 1.099436 2.509525 7 C 2.632772 2.173771 2.922969 2.981054 3.267888 8 H 2.628836 2.423740 3.618294 3.258126 2.885732 9 C 2.987808 2.916824 2.165380 2.634733 3.779859 10 H 3.293137 3.634236 2.410918 2.647665 3.918626 11 H 3.398212 3.800627 1.102463 2.172452 4.312124 12 H 2.168232 1.102202 3.801033 3.395017 2.514546 13 C 2.886106 2.520751 1.489059 2.490249 3.979724 14 H 3.845517 3.309745 2.154952 3.396671 4.943808 15 H 3.443385 3.244810 2.116164 2.957814 4.465439 16 C 2.495135 1.491018 2.516297 2.889903 3.473545 17 H 3.389645 2.155061 3.276640 3.825922 4.311905 18 H 2.993709 2.121260 3.273345 3.490331 3.828100 19 C 3.780761 2.830361 3.784209 4.187692 4.489935 20 C 4.180679 3.751827 2.835600 3.788365 5.095018 21 O 4.530840 3.693748 3.722618 4.541803 5.405779 22 O 4.528075 3.383720 4.863287 5.175618 5.115594 23 O 5.166403 4.818852 3.378668 4.537530 6.120730 6 7 8 9 10 6 H 0.000000 7 C 3.761151 0.000000 8 H 3.864505 1.091979 0.000000 9 C 3.268276 1.409566 2.235155 0.000000 10 H 2.903352 2.234578 2.696920 1.092772 0.000000 11 H 2.515876 3.668225 4.395889 2.557674 2.486398 12 H 4.308786 2.568741 2.517931 3.667057 4.419422 13 C 3.466631 3.205614 4.062136 2.830746 3.504487 14 H 4.311845 3.442592 4.456170 2.902442 3.657410 15 H 3.791986 4.286771 5.071636 3.884705 4.426460 16 C 3.985026 2.831184 3.512580 3.168792 4.040115 17 H 4.922137 2.865799 3.647416 3.352309 4.377770 18 H 4.522346 3.884639 4.436799 4.264037 5.075017 19 C 5.091718 1.492036 2.252770 2.333421 3.347490 20 C 4.504812 2.330930 3.351391 1.492795 2.252428 21 O 5.416654 2.359867 3.345250 2.361867 3.341685 22 O 6.114619 2.506834 2.933715 3.541764 4.532545 23 O 5.142993 3.540512 4.540483 2.510420 2.941563 11 12 13 14 15 11 H 0.000000 12 H 4.882951 0.000000 13 C 2.203355 3.508624 0.000000 14 H 2.481394 4.188041 1.124017 0.000000 15 H 2.596098 4.199196 1.126189 1.801501 0.000000 16 C 3.502114 2.204995 1.521747 2.180051 2.170407 17 H 4.146666 2.495552 2.177762 2.289795 2.915381 18 H 4.227728 2.581592 2.171680 2.888888 2.264658 19 C 4.476541 2.950019 3.519825 3.392676 4.606204 20 C 2.969634 4.441605 2.942599 2.429279 3.976122 21 O 4.127175 4.084810 3.367041 2.811286 4.418809 22 O 5.625422 3.113451 4.390941 4.260176 5.395616 23 O 3.130981 5.578028 3.459296 2.678639 4.302842 16 17 18 19 20 16 C 0.000000 17 H 1.124288 0.000000 18 H 1.125908 1.798378 0.000000 19 C 2.946965 2.394909 3.955453 0.000000 20 C 3.447680 3.249287 4.532773 2.278563 0.000000 21 O 3.321077 2.695052 4.350390 1.406956 1.406924 22 O 3.499653 2.716500 4.305475 1.220357 3.405176 23 O 4.291352 4.085716 5.290101 3.402804 1.220526 21 22 23 21 O 0.000000 22 O 2.232536 0.000000 23 O 2.227866 4.431619 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292151 0.762287 -0.638023 2 6 0 1.341814 1.370203 0.174414 3 6 0 1.406066 -1.337485 0.093145 4 6 0 2.323784 -0.634672 -0.683329 5 1 0 2.894821 1.353224 -1.342814 6 1 0 2.943282 -1.154379 -1.428236 7 6 0 -0.300947 0.718500 -1.091248 8 1 0 0.060158 1.378494 -1.882721 9 6 0 -0.275993 -0.690753 -1.107391 10 1 0 0.087446 -1.317955 -1.925119 11 1 0 1.272774 -2.423754 -0.039813 12 1 0 1.162379 2.455697 0.108440 13 6 0 0.997788 -0.795041 1.418422 14 1 0 0.009075 -1.229259 1.730375 15 1 0 1.753852 -1.153122 2.172377 16 6 0 0.935441 0.724972 1.455692 17 1 0 -0.098097 1.057965 1.747135 18 1 0 1.624912 1.106162 2.260051 19 6 0 -1.448881 1.125343 -0.229334 20 6 0 -1.403269 -1.152711 -0.244673 21 8 0 -2.074773 -0.030128 0.273327 22 8 0 -1.939868 2.191847 0.103491 23 8 0 -1.850149 -2.238835 0.087466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224507 0.8789303 0.6744633 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 470.5405974422 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999679 0.020908 0.000468 0.014333 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) = -0.502992706132E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 -0.002613854 0.002240691 -0.001801306 2 6 0.001516852 -0.001845222 0.003414003 3 6 0.000096656 0.001469565 0.001304047 4 6 -0.000979767 -0.000457465 -0.001127118 5 1 0.000227361 -0.000090442 -0.000126631 6 1 -0.000095287 -0.000214263 -0.000166629 7 6 0.001921638 0.000028471 0.001779787 8 1 0.000379125 -0.000110212 -0.000242818 9 6 0.003058577 0.000192599 0.001248788 10 1 0.000244257 -0.000056883 0.000090813 11 1 -0.000090222 -0.000051367 -0.000328773 12 1 0.000327168 -0.000140278 -0.000136659 13 6 0.000142453 -0.000522675 0.000427180 14 1 -0.000038766 -0.000074260 -0.000089707 15 1 0.000094664 0.000016625 0.000159238 16 6 0.000428299 -0.000527980 -0.000161087 17 1 -0.000125241 -0.000198915 0.000096433 18 1 -0.000300004 0.000164768 -0.000225012 19 6 -0.002604322 -0.000181413 -0.003220547 20 6 -0.002184064 0.000758406 -0.002225660 21 8 0.001851482 -0.000789054 0.001706026 22 8 -0.000405037 -0.000214907 0.000202208 23 8 -0.000851967 0.000604210 -0.000576576 ------------------------------------------------------------------- Cartesian Forces: Max 0.003414003 RMS 0.001171258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003347041 RMS 0.000570256 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 8 9 10 11 12 13 15 16 17 18 19 20 22 23 24 25 30 31 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 --- -0.05182 0.00067 0.00242 0.00956 0.01104 Eigenvalues --- 0.01233 0.01408 0.01569 0.02020 0.02268 Eigenvalues --- 0.02585 0.02803 0.03223 0.03390 0.03533 Eigenvalues --- 0.03694 0.03793 0.03904 0.03943 0.03981 Eigenvalues --- 0.04404 0.04840 0.05126 0.05896 0.06569 Eigenvalues --- 0.06639 0.07107 0.07208 0.08393 0.08723 Eigenvalues --- 0.08912 0.09797 0.10416 0.10596 0.12042 Eigenvalues --- 0.13343 0.13963 0.16009 0.18681 0.27366 Eigenvalues --- 0.28145 0.29424 0.31862 0.32125 0.32210 Eigenvalues --- 0.32255 0.32880 0.33097 0.34564 0.34831 Eigenvalues --- 0.34995 0.36444 0.36649 0.36993 0.37352 Eigenvalues --- 0.40160 0.46243 0.48280 0.58529 0.68049 Eigenvalues --- 1.12127 1.12812 1.19148 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D73 D3 1 0.54947 0.54810 0.15604 -0.15570 -0.14798 D58 D20 D46 R7 D72 1 -0.12761 0.12683 -0.11717 -0.11316 -0.11289 RFO step: Lambda0=4.318031034D-06 Lambda=-2.51496076D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01844939 RMS(Int)= 0.00015463 Iteration 2 RMS(Cart)= 0.00019363 RMS(Int)= 0.00003101 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62717 0.00335 0.00000 0.00932 0.00933 2.63650 R2 2.64193 -0.00064 0.00000 -0.00279 -0.00274 2.63919 R3 2.07797 0.00001 0.00000 -0.00023 -0.00023 2.07773 R4 4.10783 0.00095 0.00000 -0.00872 -0.00873 4.09911 R5 2.08286 0.00020 0.00000 -0.00002 -0.00002 2.08284 R6 2.81762 -0.00049 0.00000 -0.00345 -0.00346 2.81416 R7 2.63145 0.00155 0.00000 0.00442 0.00445 2.63590 R8 4.09198 0.00111 0.00000 0.00966 0.00965 4.10163 R9 2.08335 -0.00003 0.00000 -0.00017 -0.00017 2.08318 R10 2.81391 0.00109 0.00000 0.00220 0.00219 2.81610 R11 2.07763 0.00006 0.00000 0.00008 0.00008 2.07772 R12 2.06354 0.00013 0.00000 0.00128 0.00128 2.06483 R13 2.66369 0.00010 0.00000 0.00042 0.00040 2.66410 R14 2.81954 -0.00294 0.00000 -0.00814 -0.00813 2.81141 R15 2.06504 -0.00017 0.00000 -0.00040 -0.00040 2.06464 R16 2.82097 -0.00294 0.00000 -0.01019 -0.01020 2.81078 R17 2.12408 -0.00009 0.00000 -0.00009 -0.00009 2.12400 R18 2.12819 0.00004 0.00000 0.00001 0.00001 2.12820 R19 2.87569 0.00045 0.00000 0.00062 0.00059 2.87627 R20 2.12460 -0.00002 0.00000 -0.00050 -0.00050 2.12409 R21 2.12766 -0.00001 0.00000 0.00051 0.00051 2.12817 R22 2.65876 0.00156 0.00000 0.00549 0.00549 2.66425 R23 2.30614 0.00009 0.00000 0.00034 0.00034 2.30648 R24 2.65870 0.00211 0.00000 0.00590 0.00589 2.66459 R25 2.30646 0.00003 0.00000 0.00005 0.00005 2.30651 A1 2.06160 -0.00003 0.00000 -0.00028 -0.00033 2.06127 A2 2.11089 -0.00010 0.00000 -0.00246 -0.00243 2.10846 A3 2.09880 0.00011 0.00000 0.00198 0.00200 2.10080 A4 1.61605 -0.00013 0.00000 0.00253 0.00253 1.61859 A5 2.10244 -0.00002 0.00000 -0.00059 -0.00056 2.10188 A6 2.09354 0.00004 0.00000 -0.00386 -0.00392 2.08962 A7 1.70861 0.00000 0.00000 -0.00693 -0.00691 1.70170 A8 1.73618 0.00002 0.00000 0.00645 0.00644 1.74262 A9 2.01890 0.00002 0.00000 0.00357 0.00360 2.02249 A10 1.62287 0.00029 0.00000 -0.00321 -0.00323 1.61964 A11 2.10567 -0.00039 0.00000 -0.00198 -0.00197 2.10370 A12 2.08647 0.00002 0.00000 0.00189 0.00185 2.08832 A13 1.70470 -0.00006 0.00000 -0.00130 -0.00128 1.70342 A14 1.74331 -0.00034 0.00000 -0.00141 -0.00142 1.74188 A15 2.01875 0.00040 0.00000 0.00244 0.00245 2.02120 A16 2.06160 -0.00019 0.00000 -0.00054 -0.00057 2.06103 A17 2.10254 -0.00018 0.00000 -0.00076 -0.00075 2.10179 A18 2.10665 0.00036 0.00000 0.00104 0.00105 2.10770 A19 1.56170 0.00018 0.00000 0.00473 0.00479 1.56649 A20 1.86819 0.00022 0.00000 0.00770 0.00763 1.87581 A21 1.73487 -0.00043 0.00000 0.00174 0.00176 1.73663 A22 2.20199 -0.00013 0.00000 -0.00362 -0.00368 2.19831 A23 2.10403 -0.00032 0.00000 -0.00299 -0.00304 2.10099 A24 1.86800 0.00041 0.00000 -0.00059 -0.00060 1.86741 A25 1.88179 -0.00012 0.00000 -0.00710 -0.00719 1.87460 A26 1.55590 0.00012 0.00000 0.00907 0.00911 1.56501 A27 1.74544 -0.00023 0.00000 -0.00651 -0.00646 1.73897 A28 2.19973 -0.00005 0.00000 -0.00088 -0.00087 2.19886 A29 1.86440 0.00057 0.00000 0.00340 0.00339 1.86779 A30 2.10133 -0.00045 0.00000 -0.00098 -0.00098 2.10035 A31 1.92566 -0.00002 0.00000 -0.00186 -0.00181 1.92385 A32 1.87123 -0.00005 0.00000 0.00128 0.00131 1.87255 A33 1.97894 0.00022 0.00000 0.00274 0.00259 1.98153 A34 1.85657 0.00001 0.00000 -0.00131 -0.00133 1.85524 A35 1.92094 -0.00014 0.00000 -0.00017 -0.00014 1.92080 A36 1.90573 -0.00004 0.00000 -0.00088 -0.00084 1.90489 A37 1.98236 -0.00004 0.00000 -0.00152 -0.00167 1.98068 A38 1.92318 -0.00007 0.00000 0.00146 0.00151 1.92469 A39 1.87602 -0.00003 0.00000 -0.00266 -0.00261 1.87340 A40 1.91756 0.00013 0.00000 0.00252 0.00256 1.92012 A41 1.90772 -0.00004 0.00000 -0.00219 -0.00215 1.90557 A42 1.85196 0.00005 0.00000 0.00249 0.00247 1.85443 A43 1.90150 0.00025 0.00000 0.00154 0.00153 1.90303 A44 2.35377 -0.00042 0.00000 0.00144 0.00142 2.35519 A45 2.02785 0.00016 0.00000 -0.00288 -0.00289 2.02495 A46 1.90316 0.00001 0.00000 -0.00015 -0.00016 1.90301 A47 2.35907 -0.00137 0.00000 -0.00510 -0.00510 2.35397 A48 2.02094 0.00137 0.00000 0.00527 0.00527 2.02621 A49 1.88748 -0.00124 0.00000 -0.00426 -0.00427 1.88321 D1 -1.19585 0.00011 0.00000 0.00037 0.00040 -1.19545 D2 -2.95391 0.00019 0.00000 0.00703 0.00704 -2.94687 D3 0.59297 0.00007 0.00000 0.00874 0.00873 0.60170 D4 1.78110 -0.00004 0.00000 -0.00463 -0.00461 1.77649 D5 0.02303 0.00004 0.00000 0.00203 0.00204 0.02507 D6 -2.71327 -0.00009 0.00000 0.00374 0.00373 -2.70955 D7 -0.00561 0.00002 0.00000 0.00348 0.00347 -0.00214 D8 2.96864 0.00001 0.00000 0.00180 0.00179 2.97043 D9 -2.98374 0.00019 0.00000 0.00887 0.00889 -2.97486 D10 -0.00949 0.00018 0.00000 0.00719 0.00720 -0.00229 D11 -1.17523 -0.00003 0.00000 -0.01678 -0.01682 -1.19205 D12 1.05724 -0.00004 0.00000 -0.01710 -0.01712 1.04012 D13 2.99760 0.00030 0.00000 -0.01478 -0.01479 2.98281 D14 0.94079 -0.00007 0.00000 -0.01786 -0.01786 0.92293 D15 -3.10992 -0.00008 0.00000 -0.01817 -0.01817 -3.12809 D16 -1.16956 0.00026 0.00000 -0.01585 -0.01584 -1.18540 D17 2.99703 -0.00004 0.00000 -0.01437 -0.01437 2.98266 D18 -1.05368 -0.00006 0.00000 -0.01468 -0.01468 -1.06836 D19 0.88668 0.00029 0.00000 -0.01236 -0.01235 0.87433 D20 -0.54558 0.00005 0.00000 -0.02677 -0.02676 -0.57233 D21 -2.70547 -0.00004 0.00000 -0.03010 -0.03006 -2.73553 D22 1.56705 -0.00005 0.00000 -0.03234 -0.03233 1.53472 D23 1.17489 -0.00008 0.00000 -0.02085 -0.02088 1.15401 D24 -0.98500 -0.00017 0.00000 -0.02417 -0.02418 -1.00918 D25 -2.99567 -0.00017 0.00000 -0.02641 -0.02645 -3.02212 D26 2.98267 -0.00006 0.00000 -0.02431 -0.02431 2.95836 D27 0.82278 -0.00015 0.00000 -0.02763 -0.02762 0.79517 D28 -1.18789 -0.00016 0.00000 -0.02988 -0.02988 -1.21777 D29 1.19582 -0.00006 0.00000 0.00096 0.00093 1.19675 D30 -1.77802 0.00001 0.00000 0.00283 0.00281 -1.77522 D31 2.95398 -0.00001 0.00000 -0.00286 -0.00286 2.95112 D32 -0.01987 0.00005 0.00000 -0.00100 -0.00099 -0.02085 D33 -0.60410 0.00016 0.00000 0.00416 0.00417 -0.59993 D34 2.70525 0.00023 0.00000 0.00603 0.00604 2.71129 D35 -1.01395 -0.00019 0.00000 -0.01859 -0.01854 -1.03249 D36 1.21696 -0.00022 0.00000 -0.01758 -0.01756 1.19939 D37 -2.95880 -0.00068 0.00000 -0.01737 -0.01737 -2.97618 D38 -3.13401 0.00016 0.00000 -0.01577 -0.01574 3.13344 D39 -0.90310 0.00013 0.00000 -0.01477 -0.01477 -0.91786 D40 1.20433 -0.00033 0.00000 -0.01456 -0.01458 1.18975 D41 1.09239 -0.00015 0.00000 -0.01762 -0.01761 1.07477 D42 -2.95989 -0.00019 0.00000 -0.01662 -0.01664 -2.97652 D43 -0.85246 -0.00064 0.00000 -0.01641 -0.01645 -0.86891 D44 2.76337 0.00007 0.00000 -0.02159 -0.02161 2.74175 D45 -1.50505 0.00004 0.00000 -0.02340 -0.02340 -1.52845 D46 0.59964 0.00009 0.00000 -0.02194 -0.02195 0.57769 D47 1.03239 -0.00008 0.00000 -0.01745 -0.01744 1.01495 D48 3.04716 -0.00010 0.00000 -0.01926 -0.01923 3.02793 D49 -1.13134 -0.00006 0.00000 -0.01781 -0.01778 -1.14912 D50 -0.77467 0.00005 0.00000 -0.01592 -0.01593 -0.79060 D51 1.24010 0.00003 0.00000 -0.01773 -0.01772 1.22238 D52 -2.93840 0.00008 0.00000 -0.01628 -0.01626 -2.95467 D53 -0.02419 -0.00024 0.00000 0.01951 0.01951 -0.00468 D54 -1.81115 -0.00028 0.00000 0.01366 0.01369 -1.79746 D55 1.83859 -0.00030 0.00000 0.01068 0.01070 1.84928 D56 1.76047 0.00013 0.00000 0.03035 0.03031 1.79078 D57 -0.02649 0.00009 0.00000 0.02450 0.02449 -0.00200 D58 -2.65994 0.00006 0.00000 0.02152 0.02150 -2.63844 D59 -1.87101 -0.00001 0.00000 0.01468 0.01467 -1.85634 D60 2.62521 -0.00005 0.00000 0.00883 0.00885 2.63406 D61 -0.00824 -0.00007 0.00000 0.00585 0.00586 -0.00238 D62 -1.92238 -0.00010 0.00000 -0.01025 -0.01018 -1.93255 D63 1.23268 -0.00031 0.00000 -0.02019 -0.02014 1.21253 D64 2.70288 0.00002 0.00000 -0.01624 -0.01623 2.68666 D65 -0.42524 -0.00020 0.00000 -0.02619 -0.02620 -0.45144 D66 0.01812 0.00010 0.00000 -0.00137 -0.00136 0.01676 D67 -3.11000 -0.00011 0.00000 -0.01131 -0.01133 -3.12134 D68 1.95421 -0.00003 0.00000 -0.01785 -0.01792 1.93630 D69 -1.19404 0.00007 0.00000 -0.01339 -0.01346 -1.20749 D70 -0.00418 0.00002 0.00000 -0.00857 -0.00856 -0.01274 D71 3.13075 0.00011 0.00000 -0.00412 -0.00410 3.12665 D72 -2.67210 -0.00012 0.00000 -0.01128 -0.01128 -2.68338 D73 0.46284 -0.00003 0.00000 -0.00683 -0.00682 0.45601 D74 -0.03592 0.00006 0.00000 0.03182 0.03183 -0.00409 D75 2.12702 0.00004 0.00000 0.03457 0.03456 2.16158 D76 -2.13067 0.00015 0.00000 0.03774 0.03776 -2.09292 D77 -2.20222 0.00002 0.00000 0.03239 0.03241 -2.16981 D78 -0.03928 0.00001 0.00000 0.03514 0.03514 -0.00414 D79 1.98621 0.00012 0.00000 0.03831 0.03833 2.02455 D80 2.04913 0.00011 0.00000 0.03459 0.03459 2.08372 D81 -2.07110 0.00009 0.00000 0.03734 0.03732 -2.03379 D82 -0.04561 0.00020 0.00000 0.04051 0.04051 -0.00510 D83 -0.02074 -0.00007 0.00000 -0.00400 -0.00397 -0.02472 D84 3.11022 0.00009 0.00000 0.00388 0.00391 3.11412 D85 0.01561 0.00003 0.00000 0.00765 0.00762 0.02323 D86 -3.12077 -0.00003 0.00000 0.00421 0.00414 -3.11663 Item Value Threshold Converged? Maximum Force 0.003347 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.081169 0.001800 NO RMS Displacement 0.018451 0.001200 NO Predicted change in Energy=-1.277582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.200249 -0.699423 -0.761899 2 6 0 -1.296724 -1.354682 0.075234 3 6 0 -1.299697 1.355847 0.072007 4 6 0 -2.200813 0.697175 -0.764514 5 1 0 -2.778074 -1.256897 -1.513044 6 1 0 -2.777022 1.252301 -1.518618 7 6 0 0.413881 -0.704331 -1.089283 8 1 0 0.090040 -1.344269 -1.913606 9 6 0 0.416050 0.705446 -1.087392 10 1 0 0.095985 1.349012 -1.910236 11 1 0 -1.137386 2.441954 -0.024189 12 1 0 -1.132336 -2.440240 -0.021564 13 6 0 -0.952155 0.762558 1.394115 14 1 0 0.042367 1.151186 1.745124 15 1 0 -1.714973 1.129902 2.136735 16 6 0 -0.947513 -0.759493 1.394887 17 1 0 0.051093 -1.140988 1.742265 18 1 0 -1.704085 -1.131431 2.141571 19 6 0 1.509053 -1.142069 -0.182455 20 6 0 1.510028 1.137821 -0.177106 21 8 0 2.135259 -0.003782 0.365152 22 8 0 1.959183 -2.221253 0.167486 23 8 0 1.958373 2.215680 0.179198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395175 0.000000 3 C 2.393852 2.710532 0.000000 4 C 1.396600 2.394299 1.394856 0.000000 5 H 1.099490 2.174071 3.394763 2.170697 0.000000 6 H 2.171294 3.395291 2.173315 1.099480 2.509204 7 C 2.634555 2.169153 2.920493 2.984345 3.267029 8 H 2.643422 2.424605 3.628313 3.276570 2.897268 9 C 2.987411 2.920517 2.170487 2.636719 3.772850 10 H 3.284426 3.632037 2.424306 2.648179 3.899838 11 H 3.397373 3.801278 1.102374 2.173295 4.311617 12 H 2.172321 1.102193 3.800926 3.396614 2.516598 13 C 2.888516 2.518110 1.490217 2.494614 3.982932 14 H 3.839172 3.295614 2.154610 3.396507 4.936538 15 H 3.461792 3.255438 2.118161 2.973304 4.488639 16 C 2.494931 1.489188 2.519664 2.890614 3.471948 17 H 3.396227 2.154361 3.293718 3.838471 4.314471 18 H 2.977070 2.117907 3.260855 3.469274 3.811221 19 C 3.780292 2.825596 3.767414 4.181472 4.490335 20 C 4.181340 3.762194 2.829160 3.782797 5.089914 21 O 4.533298 3.699661 3.705866 4.535306 5.407287 22 O 4.525550 3.370518 4.839944 5.166373 5.118180 23 O 5.165038 4.832592 3.371323 4.527170 6.111988 6 7 8 9 10 6 H 0.000000 7 C 3.767572 0.000000 8 H 3.888217 1.092659 0.000000 9 C 3.268136 1.409780 2.233886 0.000000 10 H 2.901187 2.234108 2.693290 1.092562 0.000000 11 H 2.517339 3.666056 4.405900 2.561059 2.504576 12 H 4.310570 2.558161 2.505030 3.664536 4.408433 13 C 3.471887 3.191407 4.057821 2.834276 3.515858 14 H 4.314068 3.408053 4.428981 2.891621 3.661102 15 H 3.808482 4.278273 5.077880 3.887983 4.439093 16 C 3.985339 2.833290 3.516334 3.188582 4.056910 17 H 4.935527 2.887897 3.661726 3.398451 4.420733 18 H 4.497817 3.886722 4.439442 4.277299 5.080353 19 C 5.088101 1.487734 2.247525 2.329566 3.344768 20 C 4.493502 2.329620 3.345530 1.487399 2.246744 21 O 5.408959 2.359935 3.342539 2.359781 3.341568 22 O 6.110660 2.503693 2.931509 3.538580 4.531581 23 O 5.121976 3.538497 4.532520 2.502762 2.930074 11 12 13 14 15 11 H 0.000000 12 H 4.882197 0.000000 13 C 2.205962 3.506355 0.000000 14 H 2.487643 4.171265 1.123971 0.000000 15 H 2.593199 4.212319 1.126197 1.800571 0.000000 16 C 3.507006 2.205765 1.522059 2.180189 2.170058 17 H 4.167771 2.489910 2.179725 2.292192 2.903711 18 H 4.216722 2.592109 2.170549 2.901310 2.261365 19 C 4.458016 2.947552 3.488655 3.335528 4.575460 20 C 2.955156 4.450708 2.944809 2.418507 3.969201 21 O 4.104073 4.094270 3.343376 2.760157 4.387258 22 O 5.600981 3.105026 4.345531 4.187657 5.348608 23 O 3.110673 5.591992 3.472572 2.693762 4.301667 16 17 18 19 20 16 C 0.000000 17 H 1.124021 0.000000 18 H 1.126178 1.800052 0.000000 19 C 2.944331 2.414579 3.965534 0.000000 20 C 3.480010 3.317446 4.566869 2.279897 0.000000 21 O 3.336905 2.744708 4.378106 1.409860 1.410041 22 O 3.477375 2.699576 4.301657 1.220539 3.406445 23 O 4.332866 4.165107 5.335509 3.406928 1.220551 21 22 23 21 O 0.000000 22 O 2.233216 0.000000 23 O 2.234251 4.436949 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.304827 0.706942 -0.660254 2 6 0 1.364670 1.357360 0.139480 3 6 0 1.375350 -1.353131 0.128859 4 6 0 2.309403 -0.689636 -0.666719 5 1 0 2.912534 1.268128 -1.384575 6 1 0 2.918729 -1.241037 -1.397153 7 6 0 -0.293007 0.705810 -1.098590 8 1 0 0.063831 1.348992 -1.906603 9 6 0 -0.291316 -0.703968 -1.100706 10 1 0 0.065271 -1.344294 -1.910965 11 1 0 1.220314 -2.439385 0.022827 12 1 0 1.201518 2.442749 0.038786 13 6 0 0.970204 -0.764599 1.436618 14 1 0 -0.037264 -1.156897 1.743900 15 1 0 1.701753 -1.132049 2.210010 16 6 0 0.961282 0.757426 1.441416 17 1 0 -0.052264 1.135244 1.747034 18 1 0 1.684352 1.129224 2.220655 19 6 0 -1.426994 1.137995 -0.237985 20 6 0 -1.421828 -1.141896 -0.239011 21 8 0 -2.072754 -0.003541 0.279312 22 8 0 -1.894621 2.214955 0.095474 23 8 0 -1.881916 -2.221975 0.094894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201658 0.8808757 0.6755152 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 470.5756666818 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.008133 -0.000412 0.007694 Ang= 1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504133613716E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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 0.000330704 0.000030791 0.000231652 2 6 -0.000257084 0.000051889 -0.000902254 3 6 0.000140378 -0.000240730 0.000061867 4 6 0.000317722 0.000036290 0.000219489 5 1 0.000065102 -0.000078525 0.000053453 6 1 -0.000044090 -0.000016030 0.000055625 7 6 -0.000258444 -0.000826997 -0.000216010 8 1 -0.000027526 0.000013966 -0.000013395 9 6 -0.000676273 0.000728493 -0.000218589 10 1 -0.000135814 -0.000009984 -0.000055910 11 1 -0.000026017 -0.000136332 -0.000107093 12 1 -0.000045212 -0.000083494 0.000042932 13 6 -0.000161639 0.000205667 -0.000179475 14 1 0.000026756 -0.000046476 -0.000015470 15 1 0.000025699 0.000011918 0.000002832 16 6 0.000045499 0.000222829 0.000249799 17 1 0.000031528 -0.000018469 -0.000014376 18 1 -0.000034713 0.000043391 -0.000002271 19 6 0.000379477 0.000126366 0.000540044 20 6 0.000399204 -0.000123196 0.000678788 21 8 0.000099218 0.000266351 -0.000377466 22 8 -0.000189166 -0.000133841 -0.000050415 23 8 -0.000005310 -0.000023880 0.000016244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902254 RMS 0.000263354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585338 RMS 0.000114886 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 8 9 10 11 12 13 15 16 17 18 19 20 22 23 24 25 30 31 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 --- -0.05473 0.00070 0.00388 0.00903 0.01026 Eigenvalues --- 0.01200 0.01337 0.01556 0.01992 0.02174 Eigenvalues --- 0.02592 0.02761 0.03246 0.03417 0.03555 Eigenvalues --- 0.03687 0.03807 0.03929 0.03956 0.04032 Eigenvalues --- 0.04347 0.04957 0.05124 0.05780 0.06574 Eigenvalues --- 0.06666 0.07111 0.07307 0.08463 0.08716 Eigenvalues --- 0.08913 0.09808 0.10389 0.10620 0.12073 Eigenvalues --- 0.13375 0.14066 0.16189 0.18718 0.27599 Eigenvalues --- 0.28252 0.29547 0.31870 0.32125 0.32209 Eigenvalues --- 0.32255 0.32894 0.33131 0.34621 0.34885 Eigenvalues --- 0.35050 0.36452 0.36673 0.37038 0.37381 Eigenvalues --- 0.40253 0.46425 0.49077 0.58549 0.68203 Eigenvalues --- 1.12043 1.12809 1.18883 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D73 D3 1 0.54793 0.54313 0.15898 -0.15628 -0.14871 D58 D20 D65 R7 D46 1 -0.13750 0.12711 0.12167 -0.11669 -0.11608 RFO step: Lambda0=7.374782737D-07 Lambda=-1.38836551D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00825960 RMS(Int)= 0.00002956 Iteration 2 RMS(Cart)= 0.00003621 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63650 -0.00052 0.00000 -0.00222 -0.00222 2.63428 R2 2.63919 0.00001 0.00000 0.00066 0.00067 2.63986 R3 2.07773 -0.00003 0.00000 -0.00003 -0.00003 2.07770 R4 4.09911 -0.00023 0.00000 -0.00259 -0.00259 4.09651 R5 2.08284 0.00007 0.00000 0.00013 0.00013 2.08297 R6 2.81416 0.00031 0.00000 0.00172 0.00172 2.81588 R7 2.63590 -0.00027 0.00000 -0.00204 -0.00203 2.63386 R8 4.10163 -0.00035 0.00000 0.00491 0.00491 4.10653 R9 2.08318 -0.00013 0.00000 -0.00031 -0.00031 2.08287 R10 2.81610 -0.00030 0.00000 -0.00156 -0.00156 2.81454 R11 2.07772 -0.00002 0.00000 -0.00001 -0.00001 2.07771 R12 2.06483 0.00001 0.00000 0.00005 0.00005 2.06487 R13 2.66410 0.00052 0.00000 -0.00115 -0.00116 2.66294 R14 2.81141 0.00035 0.00000 0.00358 0.00359 2.81500 R15 2.06464 0.00008 0.00000 0.00000 0.00000 2.06464 R16 2.81078 0.00059 0.00000 0.00256 0.00256 2.81334 R17 2.12400 0.00000 0.00000 0.00019 0.00019 2.12419 R18 2.12820 -0.00001 0.00000 0.00005 0.00005 2.12825 R19 2.87627 -0.00005 0.00000 -0.00010 -0.00010 2.87618 R20 2.12409 0.00003 0.00000 -0.00022 -0.00022 2.12388 R21 2.12817 0.00001 0.00000 0.00009 0.00009 2.12826 R22 2.66425 0.00011 0.00000 -0.00154 -0.00155 2.66270 R23 2.30648 0.00003 0.00000 -0.00004 -0.00004 2.30645 R24 2.66459 -0.00015 0.00000 -0.00119 -0.00119 2.66340 R25 2.30651 -0.00002 0.00000 -0.00008 -0.00008 2.30643 A1 2.06127 0.00004 0.00000 0.00020 0.00019 2.06146 A2 2.10846 -0.00014 0.00000 -0.00038 -0.00038 2.10808 A3 2.10080 0.00010 0.00000 0.00067 0.00067 2.10147 A4 1.61859 0.00000 0.00000 0.00242 0.00242 1.62100 A5 2.10188 0.00008 0.00000 0.00144 0.00144 2.10332 A6 2.08962 -0.00012 0.00000 -0.00205 -0.00206 2.08756 A7 1.70170 0.00000 0.00000 -0.00144 -0.00143 1.70027 A8 1.74262 0.00002 0.00000 -0.00013 -0.00013 1.74249 A9 2.02249 0.00003 0.00000 0.00026 0.00026 2.02275 A10 1.61964 -0.00009 0.00000 -0.00395 -0.00395 1.61569 A11 2.10370 0.00001 0.00000 0.00023 0.00022 2.10391 A12 2.08832 0.00000 0.00000 0.00256 0.00255 2.09087 A13 1.70342 -0.00006 0.00000 -0.00223 -0.00222 1.70120 A14 1.74188 0.00014 0.00000 -0.00124 -0.00124 1.74064 A15 2.02120 0.00000 0.00000 0.00017 0.00017 2.02137 A16 2.06103 0.00010 0.00000 0.00063 0.00062 2.06165 A17 2.10179 -0.00006 0.00000 -0.00031 -0.00031 2.10149 A18 2.10770 -0.00003 0.00000 -0.00001 0.00000 2.10769 A19 1.56649 -0.00003 0.00000 -0.00253 -0.00251 1.56398 A20 1.87581 -0.00013 0.00000 0.00137 0.00134 1.87716 A21 1.73663 0.00013 0.00000 0.00577 0.00578 1.74241 A22 2.19831 0.00004 0.00000 -0.00022 -0.00022 2.19809 A23 2.10099 0.00007 0.00000 -0.00081 -0.00081 2.10018 A24 1.86741 -0.00009 0.00000 -0.00098 -0.00098 1.86643 A25 1.87460 0.00002 0.00000 -0.00107 -0.00110 1.87351 A26 1.56501 -0.00003 0.00000 -0.00058 -0.00056 1.56445 A27 1.73897 0.00004 0.00000 -0.00284 -0.00283 1.73614 A28 2.19886 -0.00001 0.00000 -0.00008 -0.00009 2.19878 A29 1.86779 -0.00012 0.00000 0.00038 0.00038 1.86817 A30 2.10035 0.00013 0.00000 0.00196 0.00196 2.10231 A31 1.92385 0.00002 0.00000 0.00033 0.00034 1.92419 A32 1.87255 0.00001 0.00000 0.00093 0.00094 1.87349 A33 1.98153 -0.00003 0.00000 0.00012 0.00009 1.98162 A34 1.85524 0.00000 0.00000 -0.00125 -0.00125 1.85398 A35 1.92080 -0.00001 0.00000 -0.00020 -0.00020 1.92061 A36 1.90489 0.00000 0.00000 0.00000 0.00001 1.90490 A37 1.98068 0.00002 0.00000 0.00014 0.00012 1.98080 A38 1.92469 -0.00003 0.00000 0.00032 0.00032 1.92501 A39 1.87340 0.00001 0.00000 -0.00149 -0.00149 1.87192 A40 1.92012 0.00002 0.00000 0.00077 0.00077 1.92090 A41 1.90557 -0.00005 0.00000 -0.00079 -0.00078 1.90479 A42 1.85443 0.00002 0.00000 0.00104 0.00104 1.85547 A43 1.90303 0.00003 0.00000 0.00020 0.00020 1.90323 A44 2.35519 -0.00027 0.00000 -0.00264 -0.00264 2.35256 A45 2.02495 0.00023 0.00000 0.00243 0.00243 2.02739 A46 1.90301 0.00002 0.00000 -0.00031 -0.00031 1.90270 A47 2.35397 0.00001 0.00000 0.00039 0.00039 2.35436 A48 2.02621 -0.00003 0.00000 -0.00009 -0.00009 2.02612 A49 1.88321 0.00016 0.00000 0.00079 0.00079 1.88399 D1 -1.19545 -0.00007 0.00000 0.00099 0.00100 -1.19445 D2 -2.94687 -0.00008 0.00000 0.00098 0.00098 -2.94589 D3 0.60170 -0.00006 0.00000 0.00191 0.00191 0.60361 D4 1.77649 -0.00002 0.00000 0.00427 0.00428 1.78077 D5 0.02507 -0.00003 0.00000 0.00425 0.00425 0.02933 D6 -2.70955 -0.00001 0.00000 0.00519 0.00519 -2.70436 D7 -0.00214 -0.00001 0.00000 -0.00045 -0.00045 -0.00259 D8 2.97043 0.00002 0.00000 0.00160 0.00160 2.97203 D9 -2.97486 -0.00003 0.00000 -0.00361 -0.00361 -2.97846 D10 -0.00229 0.00000 0.00000 -0.00155 -0.00155 -0.00384 D11 -1.19205 -0.00007 0.00000 -0.01011 -0.01011 -1.20216 D12 1.04012 -0.00007 0.00000 -0.01102 -0.01103 1.02909 D13 2.98281 -0.00015 0.00000 -0.00935 -0.00934 2.97347 D14 0.92293 0.00001 0.00000 -0.00839 -0.00840 0.91453 D15 -3.12809 0.00001 0.00000 -0.00931 -0.00931 -3.13740 D16 -1.18540 -0.00007 0.00000 -0.00763 -0.00763 -1.19303 D17 2.98266 0.00005 0.00000 -0.00854 -0.00853 2.97412 D18 -1.06836 0.00005 0.00000 -0.00945 -0.00945 -1.07781 D19 0.87433 -0.00003 0.00000 -0.00777 -0.00776 0.86656 D20 -0.57233 0.00002 0.00000 -0.00902 -0.00903 -0.58136 D21 -2.73553 0.00000 0.00000 -0.01039 -0.01038 -2.74591 D22 1.53472 -0.00001 0.00000 -0.01095 -0.01095 1.52377 D23 1.15401 0.00001 0.00000 -0.00679 -0.00680 1.14721 D24 -1.00918 -0.00001 0.00000 -0.00815 -0.00815 -1.01734 D25 -3.02212 -0.00003 0.00000 -0.00871 -0.00872 -3.03084 D26 2.95836 0.00003 0.00000 -0.00843 -0.00843 2.94993 D27 0.79517 0.00001 0.00000 -0.00979 -0.00979 0.78538 D28 -1.21777 0.00000 0.00000 -0.01036 -0.01036 -1.22813 D29 1.19675 0.00007 0.00000 0.00140 0.00139 1.19814 D30 -1.77522 0.00004 0.00000 -0.00063 -0.00064 -1.77586 D31 2.95112 -0.00005 0.00000 -0.00358 -0.00358 2.94753 D32 -0.02085 -0.00008 0.00000 -0.00561 -0.00561 -0.02647 D33 -0.59993 -0.00004 0.00000 0.00474 0.00474 -0.59519 D34 2.71129 -0.00007 0.00000 0.00270 0.00271 2.71400 D35 -1.03249 0.00002 0.00000 -0.01068 -0.01068 -1.04317 D36 1.19939 0.00000 0.00000 -0.01125 -0.01125 1.18815 D37 -2.97618 0.00013 0.00000 -0.00963 -0.00963 -2.98580 D38 3.13344 0.00003 0.00000 -0.00987 -0.00987 3.12356 D39 -0.91786 0.00001 0.00000 -0.01044 -0.01044 -0.92831 D40 1.18975 0.00014 0.00000 -0.00882 -0.00882 1.18093 D41 1.07477 0.00001 0.00000 -0.00916 -0.00916 1.06562 D42 -2.97652 0.00000 0.00000 -0.00973 -0.00973 -2.98625 D43 -0.86891 0.00013 0.00000 -0.00811 -0.00811 -0.87702 D44 2.74175 -0.00005 0.00000 -0.01184 -0.01185 2.72990 D45 -1.52845 -0.00003 0.00000 -0.01264 -0.01264 -1.54109 D46 0.57769 -0.00004 0.00000 -0.01192 -0.01192 0.56577 D47 1.01495 -0.00002 0.00000 -0.00710 -0.00710 1.00785 D48 3.02793 0.00000 0.00000 -0.00790 -0.00789 3.02004 D49 -1.14912 -0.00001 0.00000 -0.00718 -0.00717 -1.15628 D50 -0.79060 -0.00003 0.00000 -0.00393 -0.00393 -0.79452 D51 1.22238 -0.00002 0.00000 -0.00472 -0.00472 1.21766 D52 -2.95467 -0.00003 0.00000 -0.00400 -0.00400 -2.95866 D53 -0.00468 0.00009 0.00000 0.01241 0.01241 0.00773 D54 -1.79746 0.00011 0.00000 0.01409 0.01409 -1.78337 D55 1.84928 0.00009 0.00000 0.00893 0.00894 1.85822 D56 1.79078 -0.00003 0.00000 0.01007 0.01006 1.80084 D57 -0.00200 0.00000 0.00000 0.01174 0.01174 0.00974 D58 -2.63844 -0.00003 0.00000 0.00659 0.00658 -2.63185 D59 -1.85634 0.00003 0.00000 0.00577 0.00576 -1.85058 D60 2.63406 0.00005 0.00000 0.00744 0.00745 2.64151 D61 -0.00238 0.00003 0.00000 0.00229 0.00229 -0.00009 D62 -1.93255 0.00001 0.00000 -0.00736 -0.00734 -1.93989 D63 1.21253 0.00004 0.00000 -0.00685 -0.00683 1.20570 D64 2.68666 -0.00006 0.00000 -0.00769 -0.00768 2.67897 D65 -0.45144 -0.00003 0.00000 -0.00717 -0.00717 -0.45861 D66 0.01676 -0.00010 0.00000 -0.00388 -0.00389 0.01287 D67 -3.12134 -0.00007 0.00000 -0.00337 -0.00338 -3.12471 D68 1.93630 0.00006 0.00000 -0.00215 -0.00218 1.93412 D69 -1.20749 -0.00001 0.00000 -0.00158 -0.00159 -1.20909 D70 -0.01274 0.00005 0.00000 0.00002 0.00002 -0.01272 D71 3.12665 -0.00002 0.00000 0.00060 0.00061 3.12726 D72 -2.68338 0.00007 0.00000 -0.00411 -0.00412 -2.68750 D73 0.45601 0.00000 0.00000 -0.00353 -0.00353 0.45248 D74 -0.00409 0.00001 0.00000 0.01334 0.01333 0.00924 D75 2.16158 0.00000 0.00000 0.01445 0.01444 2.17603 D76 -2.09292 0.00001 0.00000 0.01568 0.01568 -2.07723 D77 -2.16981 0.00000 0.00000 0.01297 0.01298 -2.15684 D78 -0.00414 0.00000 0.00000 0.01408 0.01408 0.00995 D79 2.02455 0.00000 0.00000 0.01532 0.01533 2.03987 D80 2.08372 0.00000 0.00000 0.01459 0.01459 2.09831 D81 -2.03379 0.00000 0.00000 0.01570 0.01570 -2.01809 D82 -0.00510 0.00001 0.00000 0.01694 0.01694 0.01184 D83 -0.02472 0.00013 0.00000 0.00387 0.00388 -0.02084 D84 3.11412 0.00011 0.00000 0.00345 0.00346 3.11759 D85 0.02323 -0.00012 0.00000 -0.00244 -0.00245 0.02078 D86 -3.11663 -0.00006 0.00000 -0.00290 -0.00291 -3.11954 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.030468 0.001800 NO RMS Displacement 0.008260 0.001200 NO Predicted change in Energy=-6.610319D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.200534 -0.697216 -0.764342 2 6 0 -1.299536 -1.356166 0.070657 3 6 0 -1.299152 1.354647 0.076523 4 6 0 -2.199099 0.699735 -0.762410 5 1 0 -2.780628 -1.252041 -1.515673 6 1 0 -2.775157 1.257843 -1.514418 7 6 0 0.415375 -0.705760 -1.084908 8 1 0 0.096578 -1.350914 -1.907162 9 6 0 0.414106 0.703394 -1.090913 10 1 0 0.086329 1.341486 -1.914984 11 1 0 -1.133019 2.440118 -0.018420 12 1 0 -1.135017 -2.441504 -0.029095 13 6 0 -0.947185 0.757484 1.394778 14 1 0 0.052700 1.137998 1.739706 15 1 0 -1.701104 1.129796 2.144021 16 6 0 -0.954091 -0.764507 1.393912 17 1 0 0.038569 -1.154708 1.748224 18 1 0 -1.720208 -1.130654 2.133769 19 6 0 1.513336 -1.134886 -0.174230 20 6 0 1.509972 1.144469 -0.184868 21 8 0 2.139034 0.008016 0.362124 22 8 0 1.962869 -2.211969 0.182813 23 8 0 1.956149 2.225360 0.164761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394001 0.000000 3 C 2.393676 2.710819 0.000000 4 C 1.396953 2.393730 1.393780 0.000000 5 H 1.099471 2.172767 3.394802 2.171407 0.000000 6 H 2.171419 3.394550 2.172339 1.099475 2.509891 7 C 2.635492 2.167782 2.921267 2.985782 3.270843 8 H 2.647656 2.420936 3.633610 3.284167 2.905401 9 C 2.984074 2.920205 2.173083 2.633774 3.769678 10 H 3.272617 3.625013 2.426073 2.638835 3.886550 11 H 3.396889 3.800979 1.102208 2.172322 4.311429 12 H 2.172201 1.102259 3.801165 3.396675 2.516499 13 C 2.889435 2.518921 1.489389 2.494811 3.983771 14 H 3.836057 3.291674 2.154209 3.394592 4.933308 15 H 3.470731 3.261916 2.118176 2.979982 4.497985 16 C 2.493233 1.490099 2.519006 2.888559 3.469814 17 H 3.396449 2.155304 3.298627 3.840494 4.313973 18 H 2.969450 2.117605 3.253655 3.459410 3.802322 19 C 3.785844 2.832169 3.764404 4.182578 4.500146 20 C 4.182756 3.769854 2.829077 3.780020 5.091517 21 O 4.538517 3.710756 3.703526 4.534584 5.414512 22 O 4.530508 3.374650 4.834545 5.166570 5.129042 23 O 5.165530 4.841040 3.370892 4.522528 6.111729 6 7 8 9 10 6 H 0.000000 7 C 3.770903 0.000000 8 H 3.899580 1.092683 0.000000 9 C 3.264685 1.409167 2.233219 0.000000 10 H 2.890597 2.233498 2.692430 1.092562 0.000000 11 H 2.516426 3.664897 4.410349 2.561259 2.508138 12 H 4.310616 2.555634 2.496668 3.663007 4.399918 13 C 3.472069 3.185357 4.054330 2.834555 3.516210 14 H 4.312825 3.392554 4.415456 2.886503 3.660505 15 H 3.814992 4.274895 5.079140 3.888538 4.440186 16 C 3.983035 2.832567 3.513526 3.193909 4.057890 17 H 4.937842 2.893125 3.661107 3.413835 4.433098 18 H 4.486325 3.886018 4.436029 4.279907 5.076165 19 C 5.090425 1.489631 2.248760 2.329782 3.346489 20 C 4.488083 2.330571 3.345282 1.488754 2.249195 21 O 5.406732 2.361013 3.341852 2.360137 3.343197 22 O 6.113025 2.504100 2.931288 3.538416 4.533122 23 O 5.112826 3.539367 4.532174 2.504196 2.933053 11 12 13 14 15 11 H 0.000000 12 H 4.881634 0.000000 13 C 2.205203 3.506597 0.000000 14 H 2.488464 4.165593 1.124071 0.000000 15 H 2.591489 4.218657 1.126221 1.799824 0.000000 16 C 3.506611 2.206808 1.522007 2.180075 2.170040 17 H 4.173299 2.488374 2.180164 2.292766 2.898633 18 H 4.210359 2.595912 2.169963 2.906075 2.260553 19 C 4.450632 2.956703 3.478076 3.310983 4.564613 20 C 2.948188 4.458636 2.946635 2.414056 3.966730 21 O 4.094663 4.107629 3.339585 2.743608 4.379522 22 O 5.591685 3.113598 4.330696 4.158719 5.332769 23 O 3.102037 5.601117 3.478067 2.699245 4.300376 16 17 18 19 20 16 C 0.000000 17 H 1.123907 0.000000 18 H 1.126227 1.800699 0.000000 19 C 2.946939 2.423048 3.972743 0.000000 20 C 3.494044 3.344860 4.581083 2.279382 0.000000 21 O 3.350941 2.772212 4.396481 1.409042 1.409413 22 O 3.474272 2.696524 4.305871 1.220520 3.406756 23 O 4.349668 4.196347 5.353076 3.406207 1.220508 21 22 23 21 O 0.000000 22 O 2.234172 0.000000 23 O 2.233609 4.437371 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310272 0.686327 -0.668389 2 6 0 1.377494 1.352801 0.124691 3 6 0 1.365782 -1.357930 0.143177 4 6 0 2.303047 -0.710582 -0.660004 5 1 0 2.923860 1.235257 -1.397102 6 1 0 2.908082 -1.274552 -1.384375 7 6 0 -0.289697 0.703489 -1.099297 8 1 0 0.066196 1.343418 -1.910337 9 6 0 -0.293935 -0.705672 -1.098671 10 1 0 0.065762 -1.349008 -1.905163 11 1 0 1.199375 -2.443194 0.046359 12 1 0 1.221775 2.438276 0.013012 13 6 0 0.960867 -0.753041 1.442574 14 1 0 -0.054248 -1.127995 1.746692 15 1 0 1.680923 -1.124654 2.224749 16 6 0 0.974024 0.768890 1.434903 17 1 0 -0.031118 1.164654 1.745107 18 1 0 1.709681 1.135628 2.204772 19 6 0 -1.423398 1.141274 -0.237863 20 6 0 -1.428903 -1.138101 -0.237719 21 8 0 -2.075869 0.003417 0.276883 22 8 0 -1.883211 2.221809 0.094829 23 8 0 -1.893871 -2.215548 0.097772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203082 0.8801970 0.6750434 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 470.5261038124 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002767 -0.000124 0.002685 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504100612524E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 -0.000380039 0.000120923 -0.000273776 2 6 0.000289353 -0.000157109 0.000517196 3 6 0.000369589 0.000280657 -0.000071552 4 6 -0.000372518 -0.000102709 0.000074895 5 1 0.000136488 0.000031821 -0.000141804 6 1 -0.000018816 -0.000028586 -0.000028786 7 6 0.001009953 -0.000749590 0.000109064 8 1 -0.000071365 -0.000055948 0.000066112 9 6 0.000397015 0.000888456 0.000168454 10 1 0.000046538 0.000065295 0.000071330 11 1 -0.000109670 0.000061060 -0.000043619 12 1 -0.000131126 -0.000010431 0.000116468 13 6 -0.000021461 -0.000022365 0.000305744 14 1 0.000023805 -0.000029466 -0.000024355 15 1 -0.000042166 -0.000009169 -0.000037819 16 6 -0.000058915 -0.000133497 -0.000162561 17 1 0.000043426 0.000029738 -0.000104847 18 1 0.000057151 -0.000022509 0.000032334 19 6 -0.000865541 -0.000168456 -0.000422785 20 6 -0.000647518 -0.000036929 -0.000205272 21 8 0.000450437 -0.000078271 0.000085237 22 8 -0.000036518 0.000122345 0.000051831 23 8 -0.000068101 0.000004740 -0.000081488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009953 RMS 0.000282344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725134 RMS 0.000120070 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 7 8 9 10 11 12 13 15 16 17 18 19 20 22 23 24 25 30 31 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 --- -0.05075 0.00148 0.00424 0.00930 0.01066 Eigenvalues --- 0.01191 0.01375 0.01531 0.02055 0.02197 Eigenvalues --- 0.02604 0.02781 0.03337 0.03526 0.03561 Eigenvalues --- 0.03688 0.03820 0.03925 0.03972 0.04028 Eigenvalues --- 0.04357 0.04923 0.05113 0.05791 0.06576 Eigenvalues --- 0.06686 0.07121 0.07423 0.08447 0.08712 Eigenvalues --- 0.08915 0.09846 0.10376 0.10634 0.12066 Eigenvalues --- 0.13346 0.14070 0.16296 0.18723 0.27771 Eigenvalues --- 0.28315 0.29670 0.31906 0.32125 0.32210 Eigenvalues --- 0.32256 0.32900 0.33136 0.34653 0.34921 Eigenvalues --- 0.35099 0.36458 0.36678 0.37058 0.37393 Eigenvalues --- 0.40312 0.46572 0.49585 0.58596 0.68191 Eigenvalues --- 1.11970 1.12809 1.18631 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D73 D3 1 0.53962 0.53737 0.17027 -0.15713 -0.15166 D58 D20 D46 D65 D72 1 -0.13907 0.12547 -0.12141 0.11812 -0.11619 RFO step: Lambda0=3.469931196D-07 Lambda=-1.56758215D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00692254 RMS(Int)= 0.00001922 Iteration 2 RMS(Cart)= 0.00002434 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63428 0.00048 0.00000 0.00091 0.00092 2.63520 R2 2.63986 0.00006 0.00000 -0.00033 -0.00032 2.63953 R3 2.07770 0.00001 0.00000 0.00001 0.00001 2.07771 R4 4.09651 0.00016 0.00000 0.00277 0.00276 4.09928 R5 2.08297 -0.00002 0.00000 0.00000 0.00000 2.08296 R6 2.81588 -0.00018 0.00000 -0.00046 -0.00047 2.81541 R7 2.63386 0.00034 0.00000 0.00110 0.00110 2.63496 R8 4.10653 0.00008 0.00000 -0.00423 -0.00423 4.10230 R9 2.08287 0.00005 0.00000 0.00002 0.00002 2.08289 R10 2.81454 0.00024 0.00000 0.00051 0.00051 2.81504 R11 2.07771 0.00002 0.00000 0.00000 0.00000 2.07771 R12 2.06487 0.00000 0.00000 -0.00009 -0.00009 2.06478 R13 2.66294 0.00066 0.00000 0.00060 0.00060 2.66354 R14 2.81500 -0.00073 0.00000 -0.00241 -0.00241 2.81258 R15 2.06464 -0.00003 0.00000 0.00003 0.00003 2.06467 R16 2.81334 -0.00060 0.00000 -0.00086 -0.00086 2.81248 R17 2.12419 0.00000 0.00000 -0.00012 -0.00012 2.12407 R18 2.12825 0.00000 0.00000 -0.00004 -0.00004 2.12821 R19 2.87618 0.00010 0.00000 0.00011 0.00011 2.87629 R20 2.12388 -0.00001 0.00000 0.00017 0.00017 2.12405 R21 2.12826 -0.00001 0.00000 -0.00010 -0.00010 2.12816 R22 2.66270 0.00026 0.00000 0.00098 0.00098 2.66369 R23 2.30645 -0.00011 0.00000 -0.00001 -0.00001 2.30644 R24 2.66340 0.00031 0.00000 0.00046 0.00046 2.66386 R25 2.30643 -0.00004 0.00000 0.00004 0.00004 2.30646 A1 2.06146 -0.00002 0.00000 -0.00011 -0.00011 2.06135 A2 2.10808 0.00003 0.00000 -0.00041 -0.00041 2.10767 A3 2.10147 -0.00001 0.00000 0.00004 0.00004 2.10151 A4 1.62100 0.00004 0.00000 -0.00219 -0.00219 1.61881 A5 2.10332 0.00000 0.00000 -0.00024 -0.00024 2.10308 A6 2.08756 0.00001 0.00000 0.00122 0.00122 2.08878 A7 1.70027 0.00000 0.00000 0.00140 0.00140 1.70167 A8 1.74249 -0.00002 0.00000 -0.00002 -0.00002 1.74247 A9 2.02275 -0.00002 0.00000 -0.00063 -0.00063 2.02213 A10 1.61569 0.00010 0.00000 0.00285 0.00284 1.61853 A11 2.10391 -0.00001 0.00000 -0.00073 -0.00073 2.10318 A12 2.09087 -0.00008 0.00000 -0.00173 -0.00173 2.08913 A13 1.70120 0.00000 0.00000 0.00021 0.00022 1.70142 A14 1.74064 -0.00006 0.00000 0.00115 0.00114 1.74178 A15 2.02137 0.00007 0.00000 0.00079 0.00078 2.02215 A16 2.06165 0.00000 0.00000 -0.00022 -0.00022 2.06143 A17 2.10149 -0.00004 0.00000 -0.00024 -0.00023 2.10125 A18 2.10769 0.00003 0.00000 0.00027 0.00027 2.10797 A19 1.56398 0.00002 0.00000 0.00146 0.00147 1.56545 A20 1.87716 -0.00006 0.00000 -0.00144 -0.00146 1.87570 A21 1.74241 -0.00009 0.00000 -0.00498 -0.00497 1.73743 A22 2.19809 0.00002 0.00000 0.00009 0.00009 2.19818 A23 2.10018 -0.00003 0.00000 0.00118 0.00117 2.10135 A24 1.86643 0.00007 0.00000 0.00103 0.00103 1.86745 A25 1.87351 -0.00002 0.00000 0.00142 0.00140 1.87491 A26 1.56445 0.00001 0.00000 -0.00047 -0.00046 1.56399 A27 1.73614 -0.00001 0.00000 0.00233 0.00233 1.73848 A28 2.19878 0.00006 0.00000 0.00006 0.00005 2.19883 A29 1.86817 -0.00004 0.00000 -0.00076 -0.00076 1.86741 A30 2.10231 0.00000 0.00000 -0.00085 -0.00086 2.10145 A31 1.92419 -0.00002 0.00000 0.00010 0.00011 1.92429 A32 1.87349 0.00000 0.00000 -0.00057 -0.00056 1.87292 A33 1.98162 0.00002 0.00000 -0.00045 -0.00047 1.98115 A34 1.85398 0.00003 0.00000 0.00095 0.00094 1.85493 A35 1.92061 0.00000 0.00000 0.00000 0.00000 1.92061 A36 1.90490 -0.00002 0.00000 0.00006 0.00006 1.90496 A37 1.98080 0.00009 0.00000 0.00039 0.00038 1.98118 A38 1.92501 -0.00007 0.00000 -0.00072 -0.00072 1.92429 A39 1.87192 -0.00001 0.00000 0.00097 0.00097 1.87289 A40 1.92090 0.00000 0.00000 -0.00048 -0.00048 1.92042 A41 1.90479 -0.00005 0.00000 0.00024 0.00024 1.90503 A42 1.85547 0.00003 0.00000 -0.00039 -0.00040 1.85507 A43 1.90323 0.00002 0.00000 -0.00016 -0.00016 1.90307 A44 2.35256 0.00006 0.00000 0.00106 0.00106 2.35362 A45 2.02739 -0.00008 0.00000 -0.00089 -0.00090 2.02649 A46 1.90270 0.00003 0.00000 0.00041 0.00041 1.90311 A47 2.35436 -0.00012 0.00000 -0.00042 -0.00042 2.35395 A48 2.02612 0.00010 0.00000 0.00001 0.00001 2.02613 A49 1.88399 -0.00008 0.00000 -0.00050 -0.00050 1.88349 D1 -1.19445 -0.00006 0.00000 -0.00096 -0.00095 -1.19540 D2 -2.94589 -0.00009 0.00000 -0.00122 -0.00122 -2.94711 D3 0.60361 -0.00006 0.00000 -0.00206 -0.00206 0.60155 D4 1.78077 -0.00007 0.00000 -0.00419 -0.00418 1.77659 D5 0.02933 -0.00010 0.00000 -0.00445 -0.00445 0.02487 D6 -2.70436 -0.00007 0.00000 -0.00529 -0.00529 -2.70965 D7 -0.00259 0.00008 0.00000 0.00039 0.00039 -0.00220 D8 2.97203 0.00004 0.00000 -0.00080 -0.00080 2.97123 D9 -2.97846 0.00008 0.00000 0.00365 0.00365 -2.97481 D10 -0.00384 0.00005 0.00000 0.00246 0.00246 -0.00138 D11 -1.20216 -0.00002 0.00000 0.00868 0.00868 -1.19348 D12 1.02909 0.00000 0.00000 0.00901 0.00901 1.03810 D13 2.97347 0.00002 0.00000 0.00767 0.00767 2.98113 D14 0.91453 -0.00001 0.00000 0.00822 0.00822 0.92276 D15 -3.13740 0.00001 0.00000 0.00856 0.00855 -3.12885 D16 -1.19303 0.00003 0.00000 0.00721 0.00721 -1.18582 D17 2.97412 -0.00003 0.00000 0.00794 0.00794 2.98206 D18 -1.07781 -0.00001 0.00000 0.00827 0.00827 -1.06954 D19 0.86656 0.00001 0.00000 0.00692 0.00693 0.87349 D20 -0.58136 0.00003 0.00000 0.00750 0.00750 -0.57386 D21 -2.74591 0.00001 0.00000 0.00840 0.00840 -2.73751 D22 1.52377 0.00002 0.00000 0.00870 0.00870 1.53248 D23 1.14721 0.00007 0.00000 0.00523 0.00522 1.15243 D24 -1.01734 0.00005 0.00000 0.00613 0.00612 -1.01121 D25 -3.03084 0.00006 0.00000 0.00643 0.00642 -3.02442 D26 2.94993 0.00005 0.00000 0.00664 0.00664 2.95656 D27 0.78538 0.00004 0.00000 0.00754 0.00754 0.79292 D28 -1.22813 0.00005 0.00000 0.00784 0.00784 -1.22028 D29 1.19814 -0.00004 0.00000 -0.00113 -0.00114 1.19701 D30 -1.77586 0.00000 0.00000 0.00012 0.00011 -1.77575 D31 2.94753 0.00002 0.00000 0.00074 0.00074 2.94827 D32 -0.02647 0.00006 0.00000 0.00198 0.00198 -0.02448 D33 -0.59519 -0.00001 0.00000 -0.00386 -0.00386 -0.59905 D34 2.71400 0.00003 0.00000 -0.00262 -0.00261 2.71139 D35 -1.04317 0.00001 0.00000 0.00886 0.00886 -1.03431 D36 1.18815 0.00007 0.00000 0.00907 0.00907 1.19722 D37 -2.98580 0.00007 0.00000 0.00833 0.00833 -2.97748 D38 3.12356 0.00000 0.00000 0.00905 0.00906 3.13262 D39 -0.92831 0.00006 0.00000 0.00927 0.00927 -0.91904 D40 1.18093 0.00006 0.00000 0.00853 0.00852 1.18945 D41 1.06562 -0.00006 0.00000 0.00790 0.00791 1.07352 D42 -2.98625 0.00000 0.00000 0.00812 0.00811 -2.97814 D43 -0.87702 0.00000 0.00000 0.00738 0.00737 -0.86965 D44 2.72990 0.00001 0.00000 0.00903 0.00903 2.73893 D45 -1.54109 0.00003 0.00000 0.00989 0.00989 -1.53120 D46 0.56577 0.00002 0.00000 0.00929 0.00929 0.57505 D47 1.00785 -0.00005 0.00000 0.00542 0.00543 1.01328 D48 3.02004 -0.00003 0.00000 0.00628 0.00629 3.02633 D49 -1.15628 -0.00004 0.00000 0.00568 0.00569 -1.15059 D50 -0.79452 -0.00003 0.00000 0.00434 0.00433 -0.79019 D51 1.21766 -0.00001 0.00000 0.00520 0.00520 1.22286 D52 -2.95866 -0.00002 0.00000 0.00459 0.00460 -2.95407 D53 0.00773 -0.00002 0.00000 -0.01008 -0.01008 -0.00236 D54 -1.78337 -0.00004 0.00000 -0.01065 -0.01064 -1.79401 D55 1.85822 -0.00006 0.00000 -0.00720 -0.00720 1.85102 D56 1.80084 -0.00003 0.00000 -0.00927 -0.00928 1.79156 D57 0.00974 -0.00005 0.00000 -0.00984 -0.00984 -0.00009 D58 -2.63185 -0.00007 0.00000 -0.00639 -0.00639 -2.63825 D59 -1.85058 0.00009 0.00000 -0.00431 -0.00432 -1.85490 D60 2.64151 0.00006 0.00000 -0.00488 -0.00488 2.63663 D61 -0.00009 0.00004 0.00000 -0.00143 -0.00143 -0.00152 D62 -1.93989 -0.00001 0.00000 0.00404 0.00406 -1.93583 D63 1.20570 0.00001 0.00000 0.00285 0.00286 1.20856 D64 2.67897 0.00002 0.00000 0.00506 0.00506 2.68404 D65 -0.45861 0.00005 0.00000 0.00386 0.00386 -0.45475 D66 0.01287 -0.00010 0.00000 0.00082 0.00081 0.01369 D67 -3.12471 -0.00008 0.00000 -0.00038 -0.00039 -3.12510 D68 1.93412 -0.00001 0.00000 0.00384 0.00382 1.93795 D69 -1.20909 -0.00004 0.00000 0.00300 0.00298 -1.20610 D70 -0.01272 0.00003 0.00000 0.00160 0.00161 -0.01111 D71 3.12726 0.00000 0.00000 0.00076 0.00077 3.12802 D72 -2.68750 -0.00001 0.00000 0.00451 0.00451 -2.68299 D73 0.45248 -0.00004 0.00000 0.00367 0.00367 0.45615 D74 0.00924 -0.00002 0.00000 -0.01056 -0.01056 -0.00132 D75 2.17603 -0.00004 0.00000 -0.01159 -0.01160 2.16443 D76 -2.07723 -0.00003 0.00000 -0.01220 -0.01221 -2.08944 D77 -2.15684 0.00000 0.00000 -0.01036 -0.01036 -2.16720 D78 0.00995 -0.00002 0.00000 -0.01139 -0.01139 -0.00145 D79 2.03987 -0.00001 0.00000 -0.01200 -0.01200 2.02787 D80 2.09831 -0.00002 0.00000 -0.01153 -0.01153 2.08678 D81 -2.01809 -0.00004 0.00000 -0.01256 -0.01257 -2.03065 D82 0.01184 -0.00004 0.00000 -0.01318 -0.01318 -0.00134 D83 -0.02084 0.00012 0.00000 0.00020 0.00021 -0.02063 D84 3.11759 0.00010 0.00000 0.00116 0.00116 3.11875 D85 0.02078 -0.00009 0.00000 -0.00109 -0.00110 0.01968 D86 -3.11954 -0.00007 0.00000 -0.00043 -0.00044 -3.11998 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.026156 0.001800 NO RMS Displacement 0.006923 0.001200 NO Predicted change in Energy=-7.696794D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199828 -0.699326 -0.762364 2 6 0 -1.297161 -1.355198 0.074065 3 6 0 -1.299805 1.355536 0.073158 4 6 0 -2.200181 0.697454 -0.763797 5 1 0 -2.777160 -1.256741 -1.513913 6 1 0 -2.776841 1.252791 -1.517397 7 6 0 0.414337 -0.704267 -1.088985 8 1 0 0.090706 -1.344855 -1.912852 9 6 0 0.415263 0.705216 -1.087954 10 1 0 0.092721 1.347981 -1.910479 11 1 0 -1.136020 2.441132 -0.024535 12 1 0 -1.132243 -2.440760 -0.022518 13 6 0 -0.951224 0.762121 1.394304 14 1 0 0.044414 1.149047 1.744142 15 1 0 -1.712192 1.130414 2.138355 16 6 0 -0.948736 -0.759942 1.394645 17 1 0 0.048727 -1.143253 1.743235 18 1 0 -1.707462 -1.130455 2.139841 19 6 0 1.510097 -1.140736 -0.181238 20 6 0 1.510185 1.138842 -0.177924 21 8 0 2.137727 -0.001816 0.362645 22 8 0 1.957654 -2.220273 0.170830 23 8 0 1.957308 2.217106 0.178603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394485 0.000000 3 C 2.393867 2.710736 0.000000 4 C 1.396781 2.393917 1.394361 0.000000 5 H 1.099477 2.172962 3.394903 2.171280 0.000000 6 H 2.171123 3.394673 2.173029 1.099476 2.509534 7 C 2.634495 2.169245 2.920899 2.984338 3.266718 8 H 2.643270 2.423658 3.629031 3.277120 2.896821 9 C 2.986210 2.920272 2.170842 2.635466 3.771244 10 H 3.281069 3.630064 2.423633 2.644893 3.895903 11 H 3.396845 3.801028 1.102219 2.172408 4.311131 12 H 2.172488 1.102257 3.801197 3.396819 2.516330 13 C 2.888954 2.519076 1.489657 2.494288 3.983412 14 H 3.838708 3.295486 2.154472 3.395865 4.935992 15 H 3.464088 3.257578 2.117966 2.974571 4.491295 16 C 2.494312 1.489853 2.518894 2.889462 3.471261 17 H 3.395747 2.154638 3.294183 3.838098 4.313645 18 H 2.975078 2.118086 3.258453 3.466286 3.809215 19 C 3.781018 2.826990 3.767180 4.181445 4.491108 20 C 4.181462 3.763632 2.829495 3.782179 5.089697 21 O 4.535036 3.703158 3.707133 4.536000 5.408551 22 O 4.524245 3.369205 4.838077 5.164712 5.117150 23 O 5.164569 4.833618 3.370787 4.525723 6.111253 6 7 8 9 10 6 H 0.000000 7 C 3.767921 0.000000 8 H 3.889341 1.092633 0.000000 9 C 3.267076 1.409483 2.233514 0.000000 10 H 2.897923 2.233833 2.692838 1.092578 0.000000 11 H 2.516562 3.664723 4.405030 2.559442 2.502312 12 H 4.310648 2.558256 2.503992 3.664300 4.406755 13 C 3.471546 3.190889 4.057369 2.834101 3.514917 14 H 4.313684 3.405617 4.426657 2.890550 3.660349 15 H 3.809589 4.278306 5.078353 3.887920 4.438253 16 C 3.984099 2.833634 3.515977 3.189118 4.056083 17 H 4.935238 2.889265 3.661882 3.401002 4.422420 18 H 4.494309 3.887028 4.438885 4.277185 5.078227 19 C 5.088431 1.488355 2.248293 2.329879 3.345586 20 C 4.492856 2.329799 3.345690 1.488301 2.248264 21 O 5.409396 2.360242 3.342445 2.360299 3.342319 22 O 6.109642 2.503445 2.931482 3.538643 4.532357 23 O 5.120398 3.538638 4.532765 2.503573 2.931949 11 12 13 14 15 11 H 0.000000 12 H 4.881894 0.000000 13 C 2.205977 3.506936 0.000000 14 H 2.488197 4.170411 1.124008 0.000000 15 H 2.593848 4.214143 1.126199 1.800393 0.000000 16 C 3.506568 2.206168 1.522065 2.180076 2.170119 17 H 4.168507 2.489197 2.179932 2.292304 2.902846 18 H 4.215128 2.592985 2.170153 2.902030 2.260875 19 C 4.456037 2.949104 3.487305 3.331429 4.574033 20 C 2.953284 4.451980 2.944886 2.417214 3.968492 21 O 4.103087 4.097500 3.345077 2.759525 4.388276 22 O 5.598007 3.103782 4.342019 4.181879 5.344719 23 O 3.108074 5.592987 3.471955 2.692736 4.299622 16 17 18 19 20 16 C 0.000000 17 H 1.123999 0.000000 18 H 1.126172 1.800462 0.000000 19 C 2.945210 2.416444 3.967392 0.000000 20 C 3.482045 3.321847 4.568916 2.279581 0.000000 21 O 3.341561 2.751877 4.383804 1.409563 1.409654 22 O 3.475254 2.697486 4.300905 1.220515 3.406686 23 O 4.334358 4.169265 5.336962 3.406551 1.220527 21 22 23 21 O 0.000000 22 O 2.234003 0.000000 23 O 2.233840 4.437386 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305422 0.703594 -0.661335 2 6 0 1.367037 1.356515 0.137237 3 6 0 1.373631 -1.354206 0.131018 4 6 0 2.307852 -0.693178 -0.665547 5 1 0 2.913404 1.263341 -1.386519 6 1 0 2.916856 -1.246177 -1.395036 7 6 0 -0.292483 0.705659 -1.098888 8 1 0 0.064985 1.348383 -1.906953 9 6 0 -0.291416 -0.703822 -1.100718 10 1 0 0.066760 -1.344452 -1.910058 11 1 0 1.215719 -2.439819 0.024271 12 1 0 1.204810 2.442049 0.035898 13 6 0 0.968296 -0.763988 1.437320 14 1 0 -0.040766 -1.152987 1.743699 15 1 0 1.697446 -1.132782 2.212339 16 6 0 0.963597 0.758065 1.440601 17 1 0 -0.048347 1.139302 1.747198 18 1 0 1.689393 1.128071 2.218148 19 6 0 -1.426503 1.138769 -0.237717 20 6 0 -1.423440 -1.140809 -0.238973 21 8 0 -2.075062 -0.002121 0.276685 22 8 0 -1.890194 2.216968 0.097148 23 8 0 -1.883771 -2.220413 0.096045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201454 0.8809004 0.6754904 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 470.5739662404 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002487 0.000116 -0.002105 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504180694083E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 0.000055187 0.000023638 -0.000042116 2 6 0.000016552 0.000019338 0.000040345 3 6 0.000125237 0.000044666 -0.000112739 4 6 -0.000067040 -0.000064338 0.000059868 5 1 0.000011239 0.000015260 -0.000022048 6 1 -0.000009933 0.000008267 0.000013854 7 6 0.000140053 -0.000715715 -0.000106593 8 1 -0.000005009 -0.000041298 0.000016773 9 6 0.000028288 0.000722341 0.000057986 10 1 -0.000016712 0.000024559 0.000005995 11 1 -0.000063497 0.000025215 0.000010073 12 1 -0.000067960 -0.000007272 0.000026305 13 6 -0.000040065 -0.000001129 0.000065425 14 1 0.000016419 -0.000023703 -0.000019948 15 1 0.000006506 0.000006890 0.000000261 16 6 -0.000014766 -0.000040789 -0.000027114 17 1 0.000008234 0.000006343 -0.000012397 18 1 0.000007871 -0.000004348 0.000001475 19 6 -0.000143264 0.000008910 0.000080508 20 6 -0.000107656 -0.000009068 0.000077913 21 8 0.000173299 -0.000004863 -0.000106948 22 8 -0.000021876 -0.000006594 0.000016062 23 8 -0.000031105 0.000013692 -0.000022940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722341 RMS 0.000133658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577303 RMS 0.000055436 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 7 8 9 10 11 12 13 15 16 17 18 19 20 22 23 24 25 30 31 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 --- -0.05090 0.00177 0.00417 0.00677 0.01052 Eigenvalues --- 0.01166 0.01410 0.01563 0.02070 0.02187 Eigenvalues --- 0.02588 0.02819 0.03388 0.03538 0.03613 Eigenvalues --- 0.03700 0.03828 0.03931 0.03981 0.04060 Eigenvalues --- 0.04383 0.04936 0.05111 0.05806 0.06583 Eigenvalues --- 0.06697 0.07122 0.07507 0.08484 0.08698 Eigenvalues --- 0.08930 0.09858 0.10357 0.10625 0.12069 Eigenvalues --- 0.13303 0.14101 0.16405 0.18738 0.27808 Eigenvalues --- 0.28386 0.29791 0.31923 0.32125 0.32209 Eigenvalues --- 0.32254 0.32906 0.33158 0.34689 0.34967 Eigenvalues --- 0.35157 0.36466 0.36687 0.37091 0.37413 Eigenvalues --- 0.40397 0.46740 0.50274 0.58583 0.68103 Eigenvalues --- 1.11222 1.12809 1.17239 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D73 D3 1 0.53912 0.52757 0.17395 -0.15948 -0.15527 D58 D20 D65 D46 D72 1 -0.14302 0.12463 0.12440 -0.12167 -0.11602 RFO step: Lambda0=1.340287915D-10 Lambda=-1.09246476D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052725 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63520 0.00004 0.00000 0.00022 0.00022 2.63542 R2 2.63953 0.00003 0.00000 -0.00011 -0.00011 2.63943 R3 2.07771 0.00000 0.00000 0.00001 0.00001 2.07772 R4 4.09928 0.00001 0.00000 -0.00032 -0.00032 4.09895 R5 2.08296 -0.00001 0.00000 -0.00001 -0.00001 2.08295 R6 2.81541 -0.00003 0.00000 -0.00025 -0.00025 2.81517 R7 2.63496 0.00004 0.00000 0.00008 0.00008 2.63504 R8 4.10230 -0.00005 0.00000 0.00006 0.00006 4.10235 R9 2.08289 0.00001 0.00000 0.00002 0.00002 2.08291 R10 2.81504 0.00005 0.00000 0.00024 0.00024 2.81528 R11 2.07771 0.00000 0.00000 0.00002 0.00002 2.07773 R12 2.06478 0.00001 0.00000 -0.00002 -0.00002 2.06476 R13 2.66354 0.00058 0.00000 0.00035 0.00035 2.66388 R14 2.81258 -0.00006 0.00000 -0.00027 -0.00027 2.81231 R15 2.06467 0.00001 0.00000 -0.00004 -0.00004 2.06464 R16 2.81248 -0.00007 0.00000 -0.00031 -0.00031 2.81217 R17 2.12407 0.00000 0.00000 -0.00001 -0.00001 2.12406 R18 2.12821 0.00000 0.00000 -0.00002 -0.00002 2.12819 R19 2.87629 0.00003 0.00000 0.00005 0.00005 2.87633 R20 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 R21 2.12816 0.00000 0.00000 0.00002 0.00002 2.12817 R22 2.66369 0.00010 0.00000 0.00008 0.00008 2.66377 R23 2.30644 0.00000 0.00000 0.00001 0.00001 2.30645 R24 2.66386 0.00010 0.00000 0.00008 0.00008 2.66394 R25 2.30646 -0.00001 0.00000 0.00001 0.00001 2.30647 A1 2.06135 0.00002 0.00000 -0.00009 -0.00009 2.06125 A2 2.10767 0.00001 0.00000 0.00019 0.00019 2.10786 A3 2.10151 -0.00002 0.00000 -0.00011 -0.00011 2.10140 A4 1.61881 0.00001 0.00000 0.00015 0.00015 1.61896 A5 2.10308 0.00002 0.00000 0.00003 0.00003 2.10311 A6 2.08878 -0.00002 0.00000 0.00006 0.00006 2.08884 A7 1.70167 -0.00001 0.00000 -0.00028 -0.00028 1.70139 A8 1.74247 0.00003 0.00000 0.00003 0.00003 1.74250 A9 2.02213 0.00000 0.00000 -0.00006 -0.00006 2.02207 A10 1.61853 0.00002 0.00000 0.00023 0.00023 1.61877 A11 2.10318 0.00002 0.00000 0.00008 0.00008 2.10326 A12 2.08913 -0.00005 0.00000 -0.00016 -0.00016 2.08897 A13 1.70142 -0.00001 0.00000 -0.00033 -0.00033 1.70109 A14 1.74178 0.00002 0.00000 -0.00030 -0.00030 1.74148 A15 2.02215 0.00002 0.00000 0.00023 0.00023 2.02238 A16 2.06143 0.00002 0.00000 0.00012 0.00012 2.06155 A17 2.10125 0.00000 0.00000 0.00002 0.00002 2.10127 A18 2.10797 -0.00002 0.00000 -0.00015 -0.00015 2.10782 A19 1.56545 0.00000 0.00000 0.00049 0.00049 1.56594 A20 1.87570 -0.00007 0.00000 -0.00008 -0.00008 1.87562 A21 1.73743 0.00004 0.00000 0.00004 0.00004 1.73747 A22 2.19818 0.00004 0.00000 -0.00030 -0.00030 2.19788 A23 2.10135 0.00002 0.00000 0.00008 0.00008 2.10143 A24 1.86745 -0.00005 0.00000 -0.00002 -0.00002 1.86744 A25 1.87491 -0.00004 0.00000 0.00004 0.00004 1.87494 A26 1.56399 -0.00001 0.00000 -0.00027 -0.00027 1.56372 A27 1.73848 0.00005 0.00000 0.00041 0.00041 1.73889 A28 2.19883 0.00003 0.00000 -0.00016 -0.00016 2.19867 A29 1.86741 -0.00004 0.00000 -0.00003 -0.00003 1.86738 A30 2.10145 0.00002 0.00000 0.00013 0.00013 2.10159 A31 1.92429 -0.00001 0.00000 -0.00006 -0.00006 1.92423 A32 1.87292 0.00000 0.00000 0.00004 0.00004 1.87296 A33 1.98115 0.00002 0.00000 0.00001 0.00001 1.98117 A34 1.85493 0.00001 0.00000 0.00002 0.00002 1.85495 A35 1.92061 0.00000 0.00000 0.00000 0.00000 1.92061 A36 1.90496 -0.00002 0.00000 -0.00001 -0.00001 1.90495 A37 1.98118 0.00003 0.00000 0.00001 0.00001 1.98119 A38 1.92429 -0.00002 0.00000 0.00003 0.00003 1.92432 A39 1.87289 0.00000 0.00000 -0.00005 -0.00005 1.87284 A40 1.92042 0.00001 0.00000 0.00003 0.00003 1.92045 A41 1.90503 -0.00003 0.00000 -0.00007 -0.00007 1.90496 A42 1.85507 0.00001 0.00000 0.00005 0.00005 1.85512 A43 1.90307 0.00000 0.00000 0.00007 0.00007 1.90314 A44 2.35362 -0.00001 0.00000 0.00008 0.00008 2.35370 A45 2.02649 0.00001 0.00000 -0.00015 -0.00015 2.02634 A46 1.90311 0.00001 0.00000 0.00009 0.00009 1.90320 A47 2.35395 -0.00005 0.00000 -0.00008 -0.00008 2.35387 A48 2.02613 0.00004 0.00000 -0.00002 -0.00002 2.02611 A49 1.88349 0.00008 0.00000 -0.00006 -0.00006 1.88343 D1 -1.19540 -0.00007 0.00000 -0.00026 -0.00026 -1.19566 D2 -2.94711 -0.00006 0.00000 -0.00003 -0.00003 -2.94714 D3 0.60155 -0.00004 0.00000 -0.00012 -0.00012 0.60143 D4 1.77659 -0.00003 0.00000 -0.00036 -0.00036 1.77623 D5 0.02487 -0.00002 0.00000 -0.00013 -0.00013 0.02474 D6 -2.70965 0.00000 0.00000 -0.00022 -0.00022 -2.70987 D7 -0.00220 0.00004 0.00000 0.00039 0.00039 -0.00181 D8 2.97123 0.00005 0.00000 0.00034 0.00034 2.97156 D9 -2.97481 -0.00001 0.00000 0.00046 0.00046 -2.97435 D10 -0.00138 0.00000 0.00000 0.00041 0.00041 -0.00097 D11 -1.19348 -0.00004 0.00000 0.00021 0.00021 -1.19327 D12 1.03810 -0.00001 0.00000 0.00007 0.00007 1.03817 D13 2.98113 -0.00007 0.00000 0.00004 0.00004 2.98117 D14 0.92276 -0.00002 0.00000 0.00023 0.00023 0.92299 D15 -3.12885 0.00001 0.00000 0.00009 0.00009 -3.12876 D16 -1.18582 -0.00004 0.00000 0.00006 0.00006 -1.18576 D17 2.98206 -0.00002 0.00000 0.00011 0.00011 2.98217 D18 -1.06954 0.00001 0.00000 -0.00004 -0.00004 -1.06958 D19 0.87349 -0.00005 0.00000 -0.00007 -0.00007 0.87342 D20 -0.57386 0.00002 0.00000 -0.00021 -0.00021 -0.57407 D21 -2.73751 0.00000 0.00000 -0.00028 -0.00028 -2.73779 D22 1.53248 0.00000 0.00000 -0.00032 -0.00032 1.53215 D23 1.15243 0.00004 0.00000 0.00000 0.00000 1.15244 D24 -1.01121 0.00002 0.00000 -0.00007 -0.00007 -1.01128 D25 -3.02442 0.00002 0.00000 -0.00011 -0.00011 -3.02453 D26 2.95656 0.00003 0.00000 -0.00031 -0.00031 2.95625 D27 0.79292 0.00002 0.00000 -0.00038 -0.00038 0.79253 D28 -1.22028 0.00002 0.00000 -0.00043 -0.00043 -1.22071 D29 1.19701 0.00003 0.00000 -0.00044 -0.00044 1.19656 D30 -1.77575 0.00001 0.00000 -0.00041 -0.00041 -1.77615 D31 2.94827 0.00003 0.00000 -0.00067 -0.00067 2.94759 D32 -0.02448 0.00001 0.00000 -0.00064 -0.00064 -0.02512 D33 -0.59905 0.00000 0.00000 -0.00020 -0.00020 -0.59924 D34 2.71139 -0.00001 0.00000 -0.00016 -0.00016 2.71123 D35 -1.03431 0.00002 0.00000 0.00024 0.00024 -1.03407 D36 1.19722 0.00004 0.00000 -0.00003 -0.00003 1.19719 D37 -2.97748 0.00006 0.00000 0.00009 0.00009 -2.97738 D38 3.13262 -0.00001 0.00000 0.00016 0.00016 3.13278 D39 -0.91904 0.00001 0.00000 -0.00010 -0.00010 -0.91915 D40 1.18945 0.00003 0.00000 0.00002 0.00002 1.18947 D41 1.07352 -0.00003 0.00000 0.00008 0.00008 1.07360 D42 -2.97814 -0.00001 0.00000 -0.00019 -0.00019 -2.97833 D43 -0.86965 0.00001 0.00000 -0.00006 -0.00006 -0.86971 D44 2.73893 -0.00001 0.00000 -0.00017 -0.00017 2.73876 D45 -1.53120 0.00000 0.00000 -0.00016 -0.00016 -1.53136 D46 0.57505 -0.00002 0.00000 -0.00014 -0.00014 0.57492 D47 1.01328 -0.00003 0.00000 -0.00022 -0.00022 1.01306 D48 3.02633 -0.00002 0.00000 -0.00021 -0.00021 3.02613 D49 -1.15059 -0.00004 0.00000 -0.00019 -0.00019 -1.15078 D50 -0.79019 -0.00003 0.00000 0.00025 0.00025 -0.78994 D51 1.22286 -0.00002 0.00000 0.00027 0.00027 1.22313 D52 -2.95407 -0.00004 0.00000 0.00029 0.00029 -2.95378 D53 -0.00236 0.00000 0.00000 -0.00010 -0.00010 -0.00245 D54 -1.79401 0.00003 0.00000 0.00030 0.00030 -1.79371 D55 1.85102 0.00002 0.00000 0.00037 0.00037 1.85139 D56 1.79156 -0.00003 0.00000 0.00034 0.00034 1.79191 D57 -0.00009 -0.00001 0.00000 0.00074 0.00074 0.00065 D58 -2.63825 -0.00001 0.00000 0.00081 0.00081 -2.63744 D59 -1.85490 0.00000 0.00000 -0.00010 -0.00010 -1.85499 D60 2.63663 0.00002 0.00000 0.00030 0.00030 2.63694 D61 -0.00152 0.00002 0.00000 0.00037 0.00037 -0.00115 D62 -1.93583 0.00000 0.00000 -0.00154 -0.00154 -1.93738 D63 1.20856 0.00004 0.00000 -0.00267 -0.00267 1.20589 D64 2.68404 -0.00003 0.00000 -0.00216 -0.00216 2.68187 D65 -0.45475 0.00000 0.00000 -0.00329 -0.00329 -0.45804 D66 0.01369 -0.00007 0.00000 -0.00162 -0.00162 0.01206 D67 -3.12510 -0.00004 0.00000 -0.00275 -0.00275 -3.12785 D68 1.93795 0.00000 0.00000 0.00119 0.00119 1.93914 D69 -1.20610 -0.00003 0.00000 0.00147 0.00147 -1.20464 D70 -0.01111 0.00003 0.00000 0.00100 0.00100 -0.01012 D71 3.12802 0.00000 0.00000 0.00127 0.00127 3.12929 D72 -2.68299 0.00002 0.00000 0.00116 0.00116 -2.68183 D73 0.45615 -0.00001 0.00000 0.00143 0.00143 0.45758 D74 -0.00132 0.00000 0.00000 0.00027 0.00027 -0.00105 D75 2.16443 0.00001 0.00000 0.00034 0.00034 2.16477 D76 -2.08944 0.00000 0.00000 0.00037 0.00037 -2.08907 D77 -2.16720 0.00000 0.00000 0.00034 0.00034 -2.16686 D78 -0.00145 0.00000 0.00000 0.00041 0.00041 -0.00104 D79 2.02787 0.00000 0.00000 0.00044 0.00044 2.02831 D80 2.08678 0.00000 0.00000 0.00032 0.00032 2.08710 D81 -2.03065 0.00000 0.00000 0.00039 0.00039 -2.03027 D82 -0.00134 0.00000 0.00000 0.00042 0.00042 -0.00092 D83 -0.02063 0.00008 0.00000 0.00225 0.00225 -0.01838 D84 3.11875 0.00006 0.00000 0.00314 0.00314 3.12188 D85 0.01968 -0.00007 0.00000 -0.00202 -0.00202 0.01766 D86 -3.11998 -0.00005 0.00000 -0.00223 -0.00223 -3.12221 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000055 0.000300 YES Maximum Displacement 0.003601 0.001800 NO RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-5.461927D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199879 -0.699342 -0.762467 2 6 0 -1.297027 -1.355161 0.074000 3 6 0 -1.299969 1.355625 0.073131 4 6 0 -2.200475 0.697381 -0.763626 5 1 0 -2.777054 -1.256612 -1.514249 6 1 0 -2.777441 1.252790 -1.516956 7 6 0 0.414407 -0.704332 -1.088881 8 1 0 0.091127 -1.344619 -1.913108 9 6 0 0.415287 0.705335 -1.087776 10 1 0 0.092477 1.347981 -1.910263 11 1 0 -1.135974 2.441173 -0.024852 12 1 0 -1.131839 -2.440669 -0.022672 13 6 0 -0.951105 0.762046 1.394270 14 1 0 0.044643 1.148911 1.743848 15 1 0 -1.711859 1.130311 2.138539 16 6 0 -0.948683 -0.760042 1.394516 17 1 0 0.048706 -1.143452 1.743204 18 1 0 -1.707569 -1.130497 2.139592 19 6 0 1.510043 -1.140743 -0.181191 20 6 0 1.510382 1.138854 -0.178175 21 8 0 2.139063 -0.001808 0.361169 22 8 0 1.956178 -2.220264 0.172736 23 8 0 1.956847 2.217155 0.179076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394602 0.000000 3 C 2.393941 2.710788 0.000000 4 C 1.396724 2.393902 1.394402 0.000000 5 H 1.099480 2.173182 3.394898 2.171167 0.000000 6 H 2.171095 3.394727 2.172988 1.099488 2.509403 7 C 2.634590 2.169073 2.921092 2.984661 3.266707 8 H 2.643684 2.423980 3.629271 3.277577 2.897118 9 C 2.986308 2.920169 2.170872 2.635782 3.771227 10 H 3.280833 3.629738 2.423389 2.644936 3.895502 11 H 3.396882 3.801035 1.102230 2.172501 4.311039 12 H 2.172607 1.102252 3.801222 3.396815 2.516649 13 C 2.889049 2.518996 1.489781 2.494318 3.983534 14 H 3.838688 3.295276 2.154531 3.395859 4.935960 15 H 3.464336 3.257603 2.118095 2.974682 4.491647 16 C 2.494343 1.489722 2.519029 2.889402 3.471373 17 H 3.395843 2.154544 3.294457 3.838187 4.313782 18 H 2.974930 2.117945 3.258404 3.465944 3.809233 19 C 3.781036 2.826790 3.767320 4.181611 4.491065 20 C 4.181674 3.763675 2.829879 3.782606 5.089739 21 O 4.536026 3.704153 3.708441 4.537138 5.409245 22 O 4.523341 3.367714 4.837292 5.164029 5.116447 23 O 5.164381 4.833238 3.370506 4.525674 6.110992 6 7 8 9 10 6 H 0.000000 7 C 3.768483 0.000000 8 H 3.890006 1.092624 0.000000 9 C 3.267631 1.409667 2.233509 0.000000 10 H 2.898306 2.233897 2.692602 1.092559 0.000000 11 H 2.516554 3.664702 4.404941 2.559171 2.501786 12 H 4.310745 2.557840 2.504141 3.664067 4.406338 13 C 3.471537 3.190756 4.057466 2.833866 3.514586 14 H 4.313675 3.405229 4.426418 2.890023 3.659841 15 H 3.809608 4.278219 5.078570 3.887732 4.437995 16 C 3.984033 2.833439 3.516150 3.188968 4.055778 17 H 4.935354 2.889164 3.662087 3.401006 4.422326 18 H 4.493888 3.886829 4.439091 4.276997 5.077828 19 C 5.088790 1.488212 2.248205 2.329891 3.345584 20 C 4.493410 2.329780 3.345431 1.488135 2.248180 21 O 5.410488 2.360217 3.342083 2.360275 3.342133 22 O 6.109363 2.503355 2.931879 3.538695 4.532620 23 O 5.120548 3.538633 4.532591 2.503383 2.932009 11 12 13 14 15 11 H 0.000000 12 H 4.881844 0.000000 13 C 2.206253 3.506817 0.000000 14 H 2.488393 4.170105 1.124003 0.000000 15 H 2.594275 4.214160 1.126189 1.800396 0.000000 16 C 3.506774 2.206008 1.522090 2.180099 2.170125 17 H 4.168816 2.488930 2.179977 2.292366 2.902736 18 H 4.215254 2.592952 2.170129 2.902164 2.260812 19 C 4.456004 2.948640 3.487109 3.331018 4.573782 20 C 2.953429 4.451796 2.945078 2.417160 3.968636 21 O 4.104027 4.098070 3.346626 2.760897 4.389799 22 O 5.597271 3.102034 4.340347 4.180155 5.342773 23 O 3.107622 5.592496 3.471343 2.691873 4.298852 16 17 18 19 20 16 C 0.000000 17 H 1.123998 0.000000 18 H 1.126180 1.800498 0.000000 19 C 2.945016 2.416362 3.967261 0.000000 20 C 3.482264 3.322214 4.569157 2.279598 0.000000 21 O 3.343187 2.753718 4.385579 1.409607 1.409696 22 O 3.473214 2.695245 4.298739 1.220519 3.406691 23 O 4.333948 4.169074 5.336510 3.406597 1.220531 21 22 23 21 O 0.000000 22 O 2.233943 0.000000 23 O 2.233867 4.437424 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305634 0.702958 -0.661504 2 6 0 1.367113 1.356260 0.136800 3 6 0 1.373484 -1.354515 0.131497 4 6 0 2.308028 -0.693760 -0.664987 5 1 0 2.913645 1.262210 -1.387049 6 1 0 2.917289 -1.247181 -1.393960 7 6 0 -0.292358 0.705430 -1.099103 8 1 0 0.064975 1.347526 -1.907715 9 6 0 -0.291519 -0.704236 -1.100408 10 1 0 0.066876 -1.345075 -1.909459 11 1 0 1.215176 -2.440085 0.024783 12 1 0 1.204839 2.441738 0.034998 13 6 0 0.967855 -0.763640 1.437553 14 1 0 -0.041409 -1.152284 1.743696 15 1 0 1.696639 -1.132298 2.212967 16 6 0 0.963519 0.758441 1.440256 17 1 0 -0.048312 1.140069 1.746736 18 1 0 1.689476 1.128498 2.217640 19 6 0 -1.426250 1.138974 -0.238230 20 6 0 -1.423863 -1.140623 -0.239066 21 8 0 -2.076401 -0.001640 0.274895 22 8 0 -1.888424 2.217353 0.098164 23 8 0 -1.883806 -2.220068 0.097005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201882 0.8809366 0.6754871 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 470.5748767458 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000113 0.000036 0.000110 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) = -0.504187480166E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-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 0.000104287 0.000018818 0.000010164 2 6 0.000027931 0.000012468 -0.000135837 3 6 0.000222690 -0.000050432 -0.000054663 4 6 -0.000063748 -0.000033946 0.000032315 5 1 0.000013495 -0.000001253 0.000000147 6 1 -0.000008370 0.000002555 0.000011684 7 6 0.000026198 -0.000577904 -0.000135079 8 1 -0.000021797 -0.000056054 0.000022915 9 6 -0.000094861 0.000583313 0.000027079 10 1 -0.000004279 0.000031663 -0.000012431 11 1 -0.000083629 0.000009448 0.000037191 12 1 -0.000082141 -0.000019199 0.000019641 13 6 -0.000058194 0.000045721 -0.000000441 14 1 0.000013898 -0.000021822 -0.000018945 15 1 0.000005636 0.000008804 -0.000003885 16 6 -0.000031906 0.000025612 0.000043614 17 1 0.000007759 0.000007576 -0.000006106 18 1 0.000013718 -0.000005302 0.000011333 19 6 -0.000065131 0.000007855 0.000169141 20 6 -0.000013720 0.000010259 0.000123364 21 8 0.000080007 0.000007148 -0.000089353 22 8 0.000015453 -0.000028002 -0.000025358 23 8 -0.000003295 0.000022674 -0.000026491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583313 RMS 0.000113772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000487935 RMS 0.000047879 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 7 8 9 10 11 12 13 15 16 17 18 19 20 22 23 24 25 30 31 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 --- -0.05014 0.00189 0.00428 0.00759 0.01086 Eigenvalues --- 0.01221 0.01444 0.01615 0.02078 0.02215 Eigenvalues --- 0.02609 0.02827 0.03369 0.03524 0.03592 Eigenvalues --- 0.03744 0.03833 0.03933 0.03993 0.04105 Eigenvalues --- 0.04509 0.05085 0.05127 0.05845 0.06589 Eigenvalues --- 0.06699 0.07123 0.07563 0.08522 0.08712 Eigenvalues --- 0.08975 0.09878 0.10343 0.10625 0.12075 Eigenvalues --- 0.13252 0.14114 0.16461 0.18751 0.27742 Eigenvalues --- 0.28380 0.29899 0.31908 0.32125 0.32205 Eigenvalues --- 0.32249 0.32911 0.33175 0.34714 0.35006 Eigenvalues --- 0.35209 0.36473 0.36693 0.37118 0.37429 Eigenvalues --- 0.40440 0.46802 0.50878 0.58547 0.67942 Eigenvalues --- 1.08536 1.12810 1.15529 Eigenvectors required to have negative eigenvalues: R4 R8 D73 D60 D65 1 0.54405 0.51471 -0.17932 0.17012 0.16786 D3 D58 D72 D20 D64 1 -0.15316 -0.15213 -0.13112 0.12341 0.12012 RFO step: Lambda0=7.541223811D-08 Lambda=-7.02424206D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037085 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63542 -0.00005 0.00000 -0.00025 -0.00025 2.63517 R2 2.63943 0.00003 0.00000 0.00009 0.00009 2.63952 R3 2.07772 -0.00001 0.00000 0.00001 0.00001 2.07773 R4 4.09895 -0.00005 0.00000 0.00042 0.00042 4.09938 R5 2.08295 0.00000 0.00000 0.00002 0.00002 2.08297 R6 2.81517 0.00006 0.00000 0.00023 0.00023 2.81540 R7 2.63504 0.00004 0.00000 -0.00013 -0.00013 2.63491 R8 4.10235 -0.00009 0.00000 0.00061 0.00061 4.10296 R9 2.08291 -0.00001 0.00000 0.00000 0.00000 2.08291 R10 2.81528 -0.00004 0.00000 -0.00021 -0.00021 2.81507 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06476 0.00002 0.00000 -0.00003 -0.00003 2.06473 R13 2.66388 0.00049 0.00000 0.00028 0.00028 2.66416 R14 2.81231 0.00004 0.00000 0.00024 0.00024 2.81255 R15 2.06464 0.00003 0.00000 0.00001 0.00001 2.06465 R16 2.81217 0.00003 0.00000 0.00007 0.00007 2.81224 R17 2.12406 0.00000 0.00000 0.00002 0.00002 2.12408 R18 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 R19 2.87633 0.00001 0.00000 -0.00003 -0.00003 2.87630 R20 2.12405 0.00000 0.00000 0.00002 0.00002 2.12407 R21 2.12817 0.00000 0.00000 -0.00003 -0.00003 2.12815 R22 2.66377 0.00008 0.00000 -0.00008 -0.00008 2.66369 R23 2.30645 0.00002 0.00000 0.00002 0.00002 2.30647 R24 2.66394 0.00006 0.00000 -0.00006 -0.00006 2.66388 R25 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 A1 2.06125 0.00003 0.00000 0.00018 0.00018 2.06143 A2 2.10786 -0.00002 0.00000 -0.00012 -0.00012 2.10774 A3 2.10140 0.00000 0.00000 -0.00004 -0.00004 2.10136 A4 1.61896 0.00000 0.00000 -0.00020 -0.00020 1.61876 A5 2.10311 0.00002 0.00000 -0.00002 -0.00002 2.10309 A6 2.08884 -0.00004 0.00000 0.00000 0.00000 2.08884 A7 1.70139 0.00000 0.00000 0.00048 0.00048 1.70188 A8 1.74250 0.00003 0.00000 -0.00012 -0.00012 1.74238 A9 2.02207 0.00001 0.00000 -0.00003 -0.00003 2.02204 A10 1.61877 0.00000 0.00000 -0.00015 -0.00015 1.61861 A11 2.10326 0.00002 0.00000 -0.00012 -0.00012 2.10314 A12 2.08897 -0.00003 0.00000 0.00015 0.00015 2.08912 A13 1.70109 0.00000 0.00000 0.00047 0.00047 1.70156 A14 1.74148 0.00005 0.00000 -0.00006 -0.00006 1.74142 A15 2.02238 0.00000 0.00000 -0.00013 -0.00013 2.02226 A16 2.06155 0.00001 0.00000 -0.00005 -0.00005 2.06150 A17 2.10127 0.00000 0.00000 -0.00003 -0.00003 2.10124 A18 2.10782 -0.00001 0.00000 0.00012 0.00012 2.10794 A19 1.56594 -0.00001 0.00000 -0.00015 -0.00015 1.56579 A20 1.87562 -0.00006 0.00000 -0.00008 -0.00008 1.87554 A21 1.73747 0.00005 0.00000 0.00011 0.00011 1.73758 A22 2.19788 0.00005 0.00000 0.00015 0.00015 2.19803 A23 2.10143 0.00002 0.00000 0.00010 0.00010 2.10152 A24 1.86744 -0.00005 0.00000 -0.00017 -0.00017 1.86727 A25 1.87494 -0.00003 0.00000 -0.00002 -0.00002 1.87492 A26 1.56372 0.00001 0.00000 -0.00046 -0.00046 1.56326 A27 1.73889 0.00004 0.00000 0.00015 0.00015 1.73904 A28 2.19867 0.00002 0.00000 0.00001 0.00001 2.19869 A29 1.86738 -0.00004 0.00000 0.00004 0.00004 1.86742 A30 2.10159 0.00001 0.00000 0.00014 0.00014 2.10173 A31 1.92423 -0.00001 0.00000 -0.00002 -0.00002 1.92421 A32 1.87296 -0.00001 0.00000 0.00001 0.00001 1.87297 A33 1.98117 0.00002 0.00000 0.00002 0.00002 1.98119 A34 1.85495 0.00001 0.00000 0.00002 0.00002 1.85497 A35 1.92061 0.00000 0.00000 -0.00011 -0.00011 1.92050 A36 1.90495 -0.00002 0.00000 0.00008 0.00008 1.90503 A37 1.98119 0.00002 0.00000 0.00007 0.00007 1.98125 A38 1.92432 -0.00001 0.00000 -0.00011 -0.00011 1.92422 A39 1.87284 0.00000 0.00000 0.00006 0.00006 1.87290 A40 1.92045 0.00000 0.00000 -0.00010 -0.00010 1.92035 A41 1.90496 -0.00002 0.00000 0.00013 0.00013 1.90510 A42 1.85512 0.00000 0.00000 -0.00006 -0.00006 1.85506 A43 1.90314 0.00000 0.00000 0.00006 0.00006 1.90320 A44 2.35370 -0.00002 0.00000 -0.00013 -0.00013 2.35357 A45 2.02634 0.00002 0.00000 0.00007 0.00007 2.02641 A46 1.90320 -0.00001 0.00000 0.00000 0.00000 1.90321 A47 2.35387 -0.00003 0.00000 -0.00004 -0.00004 2.35383 A48 2.02611 0.00004 0.00000 0.00004 0.00004 2.02615 A49 1.88343 0.00010 0.00000 0.00009 0.00009 1.88352 D1 -1.19566 -0.00006 0.00000 -0.00020 -0.00020 -1.19586 D2 -2.94714 -0.00006 0.00000 -0.00064 -0.00064 -2.94778 D3 0.60143 -0.00004 0.00000 -0.00046 -0.00046 0.60097 D4 1.77623 -0.00002 0.00000 -0.00011 -0.00011 1.77611 D5 0.02474 -0.00002 0.00000 -0.00055 -0.00055 0.02419 D6 -2.70987 0.00001 0.00000 -0.00037 -0.00037 -2.71024 D7 -0.00181 0.00002 0.00000 0.00000 0.00000 -0.00182 D8 2.97156 0.00004 0.00000 0.00028 0.00028 2.97184 D9 -2.97435 -0.00001 0.00000 -0.00009 -0.00009 -2.97443 D10 -0.00097 0.00000 0.00000 0.00020 0.00020 -0.00078 D11 -1.19327 -0.00004 0.00000 0.00004 0.00004 -1.19323 D12 1.03817 -0.00001 0.00000 0.00012 0.00012 1.03829 D13 2.98117 -0.00006 0.00000 -0.00004 -0.00004 2.98113 D14 0.92299 -0.00002 0.00000 0.00004 0.00004 0.92303 D15 -3.12876 0.00001 0.00000 0.00013 0.00013 -3.12863 D16 -1.18576 -0.00005 0.00000 -0.00004 -0.00004 -1.18580 D17 2.98217 -0.00001 0.00000 0.00010 0.00010 2.98228 D18 -1.06958 0.00002 0.00000 0.00019 0.00019 -1.06939 D19 0.87342 -0.00003 0.00000 0.00003 0.00003 0.87345 D20 -0.57407 0.00001 0.00000 0.00056 0.00056 -0.57351 D21 -2.73779 0.00000 0.00000 0.00072 0.00072 -2.73707 D22 1.53215 0.00000 0.00000 0.00081 0.00081 1.53296 D23 1.15244 0.00002 0.00000 0.00025 0.00025 1.15269 D24 -1.01128 0.00001 0.00000 0.00041 0.00041 -1.01087 D25 -3.02453 0.00001 0.00000 0.00050 0.00050 -3.02403 D26 2.95625 0.00003 0.00000 0.00073 0.00073 2.95698 D27 0.79253 0.00002 0.00000 0.00089 0.00089 0.79342 D28 -1.22071 0.00002 0.00000 0.00098 0.00098 -1.21973 D29 1.19656 0.00003 0.00000 0.00009 0.00009 1.19665 D30 -1.77615 0.00002 0.00000 -0.00018 -0.00018 -1.77633 D31 2.94759 0.00003 0.00000 0.00053 0.00053 2.94812 D32 -0.02512 0.00002 0.00000 0.00026 0.00026 -0.02486 D33 -0.59924 -0.00001 0.00000 0.00022 0.00022 -0.59902 D34 2.71123 -0.00003 0.00000 -0.00005 -0.00005 2.71118 D35 -1.03407 0.00001 0.00000 0.00010 0.00010 -1.03397 D36 1.19719 0.00003 0.00000 -0.00007 -0.00007 1.19711 D37 -2.97738 0.00004 0.00000 0.00000 0.00000 -2.97738 D38 3.13278 -0.00001 0.00000 0.00018 0.00018 3.13296 D39 -0.91915 0.00001 0.00000 0.00001 0.00001 -0.91913 D40 1.18947 0.00002 0.00000 0.00008 0.00008 1.18955 D41 1.07360 -0.00002 0.00000 0.00021 0.00021 1.07381 D42 -2.97833 0.00000 0.00000 0.00004 0.00004 -2.97829 D43 -0.86971 0.00002 0.00000 0.00011 0.00011 -0.86960 D44 2.73876 0.00000 0.00000 -0.00025 -0.00025 2.73851 D45 -1.53136 0.00000 0.00000 -0.00023 -0.00023 -1.53159 D46 0.57492 -0.00001 0.00000 -0.00011 -0.00011 0.57481 D47 1.01306 -0.00002 0.00000 -0.00007 -0.00007 1.01299 D48 3.02613 -0.00001 0.00000 -0.00005 -0.00005 3.02608 D49 -1.15078 -0.00003 0.00000 0.00007 0.00007 -1.15071 D50 -0.78994 -0.00004 0.00000 -0.00055 -0.00055 -0.79048 D51 1.22313 -0.00004 0.00000 -0.00052 -0.00052 1.22260 D52 -2.95378 -0.00005 0.00000 -0.00040 -0.00040 -2.95418 D53 -0.00245 0.00001 0.00000 -0.00016 -0.00016 -0.00261 D54 -1.79371 0.00002 0.00000 0.00046 0.00046 -1.79325 D55 1.85139 0.00003 0.00000 0.00001 0.00001 1.85140 D56 1.79191 -0.00002 0.00000 -0.00035 -0.00035 1.79156 D57 0.00065 -0.00001 0.00000 0.00027 0.00027 0.00092 D58 -2.63744 -0.00001 0.00000 -0.00018 -0.00018 -2.63761 D59 -1.85499 0.00000 0.00000 -0.00018 -0.00018 -1.85517 D60 2.63694 0.00001 0.00000 0.00044 0.00044 2.63738 D61 -0.00115 0.00002 0.00000 -0.00001 -0.00001 -0.00116 D62 -1.93738 0.00001 0.00000 -0.00088 -0.00088 -1.93825 D63 1.20589 0.00005 0.00000 -0.00100 -0.00100 1.20489 D64 2.68187 -0.00001 0.00000 -0.00078 -0.00078 2.68109 D65 -0.45804 0.00003 0.00000 -0.00091 -0.00091 -0.45895 D66 0.01206 -0.00005 0.00000 -0.00097 -0.00097 0.01109 D67 -3.12785 -0.00001 0.00000 -0.00109 -0.00109 -3.12894 D68 1.93914 -0.00001 0.00000 0.00103 0.00103 1.94016 D69 -1.20464 -0.00004 0.00000 0.00112 0.00112 -1.20352 D70 -0.01012 0.00002 0.00000 0.00098 0.00098 -0.00914 D71 3.12929 -0.00001 0.00000 0.00107 0.00107 3.13037 D72 -2.68183 0.00002 0.00000 0.00060 0.00060 -2.68123 D73 0.45758 -0.00001 0.00000 0.00070 0.00070 0.45827 D74 -0.00105 0.00000 0.00000 -0.00022 -0.00022 -0.00127 D75 2.16477 0.00001 0.00000 -0.00039 -0.00039 2.16438 D76 -2.08907 0.00000 0.00000 -0.00044 -0.00044 -2.08950 D77 -2.16686 0.00000 0.00000 -0.00013 -0.00013 -2.16698 D78 -0.00104 0.00000 0.00000 -0.00029 -0.00029 -0.00133 D79 2.02831 0.00000 0.00000 -0.00034 -0.00034 2.02797 D80 2.08710 0.00000 0.00000 -0.00014 -0.00014 2.08696 D81 -2.03027 0.00000 0.00000 -0.00030 -0.00030 -2.03057 D82 -0.00092 -0.00001 0.00000 -0.00035 -0.00035 -0.00127 D83 -0.01838 0.00006 0.00000 0.00158 0.00158 -0.01680 D84 3.12188 0.00003 0.00000 0.00167 0.00167 3.12356 D85 0.01766 -0.00005 0.00000 -0.00158 -0.00158 0.01608 D86 -3.12221 -0.00003 0.00000 -0.00166 -0.00166 -3.12387 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002122 0.001800 NO RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-3.135082D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199687 -0.699331 -0.762563 2 6 0 -1.297176 -1.355221 0.073995 3 6 0 -1.300156 1.355675 0.073192 4 6 0 -2.200378 0.697440 -0.763761 5 1 0 -2.776711 -1.256624 -1.514453 6 1 0 -2.777405 1.252759 -1.517107 7 6 0 0.414479 -0.704473 -1.089027 8 1 0 0.091003 -1.344769 -1.913152 9 6 0 0.415461 0.705341 -1.087761 10 1 0 0.092288 1.348121 -1.910008 11 1 0 -1.136627 2.441318 -0.024513 12 1 0 -1.132493 -2.440842 -0.022354 13 6 0 -0.951291 0.762175 1.394240 14 1 0 0.044472 1.149072 1.743773 15 1 0 -1.712043 1.130427 2.138514 16 6 0 -0.948657 -0.759896 1.394508 17 1 0 0.048953 -1.143061 1.742871 18 1 0 -1.707151 -1.130582 2.139847 19 6 0 1.510285 -1.140865 -0.181325 20 6 0 1.510646 1.138747 -0.178155 21 8 0 2.140134 -0.001969 0.360046 22 8 0 1.955795 -2.220458 0.173205 23 8 0 1.956543 2.217037 0.179853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394470 0.000000 3 C 2.393887 2.710898 0.000000 4 C 1.396772 2.393956 1.394332 0.000000 5 H 1.099486 2.172996 3.394840 2.171189 0.000000 6 H 2.171118 3.394738 2.172995 1.099487 2.509385 7 C 2.634477 2.169298 2.921461 2.984733 3.266427 8 H 2.643427 2.424026 3.629501 3.277520 2.896638 9 C 2.986278 2.920396 2.171194 2.635839 3.771118 10 H 3.280525 3.629730 2.423229 2.644539 3.895166 11 H 3.396836 3.801209 1.102229 2.172364 4.310983 12 H 2.172481 1.102260 3.801418 3.396892 2.516384 13 C 2.888994 2.519136 1.489670 2.494268 3.983491 14 H 3.838563 3.295399 2.154426 3.395740 4.935836 15 H 3.464399 3.257729 2.118005 2.974752 4.491737 16 C 2.494334 1.489843 2.518942 2.889422 3.471394 17 H 3.395656 2.154581 3.294177 3.837986 4.313633 18 H 2.975324 2.118086 3.258555 3.466393 3.809693 19 C 3.781096 2.827184 3.767767 4.181819 4.490987 20 C 4.181703 3.763950 2.830343 3.782775 5.089688 21 O 4.536586 3.705161 3.709593 4.537858 5.409554 22 O 4.522999 3.367536 4.837349 5.163894 5.116031 23 O 5.164069 4.833107 3.370373 4.525437 6.110703 6 7 8 9 10 6 H 0.000000 7 C 3.768572 0.000000 8 H 3.889957 1.092610 0.000000 9 C 3.267782 1.409815 2.233717 0.000000 10 H 2.898035 2.234046 2.692892 1.092565 0.000000 11 H 2.516478 3.665395 4.405506 2.559900 2.502080 12 H 4.310768 2.558494 2.504683 3.664658 4.406764 13 C 3.471499 3.191080 4.057638 2.834002 3.514320 14 H 4.313593 3.405479 4.426568 2.890002 3.659511 15 H 3.809663 4.278548 5.078737 3.887907 4.437739 16 C 3.984044 2.833576 3.516189 3.188949 4.055506 17 H 4.935151 2.888877 3.661824 3.400499 4.421696 18 H 4.494338 3.886966 4.439148 4.277095 5.077724 19 C 5.089012 1.488338 2.248369 2.329966 3.345760 20 C 4.493682 2.329964 3.345661 1.488171 2.248308 21 O 5.411122 2.360341 3.342077 2.360282 3.342089 22 O 6.109303 2.503417 2.932093 3.538780 4.532901 23 O 5.120525 3.538819 4.532921 2.503399 2.932231 11 12 13 14 15 11 H 0.000000 12 H 4.882163 0.000000 13 C 2.206067 3.506977 0.000000 14 H 2.488319 4.170363 1.124014 0.000000 15 H 2.593882 4.214166 1.126187 1.800420 0.000000 16 C 3.506669 2.206099 1.522073 2.180011 2.170167 17 H 4.168576 2.489190 2.179898 2.292137 2.902824 18 H 4.215261 2.592707 2.170203 2.902047 2.261015 19 C 4.456767 2.949489 3.487595 3.331429 4.574256 20 C 2.954378 4.452406 2.945397 2.417350 3.968973 21 O 4.105448 4.099319 3.348191 2.762498 4.391416 22 O 5.597707 3.102311 4.340296 4.180140 5.342650 23 O 3.108017 5.592752 3.470859 2.691173 4.298325 16 17 18 19 20 16 C 0.000000 17 H 1.124010 0.000000 18 H 1.126167 1.800457 0.000000 19 C 2.945298 2.416201 3.967347 0.000000 20 C 3.482281 3.321677 4.569158 2.279614 0.000000 21 O 3.344427 2.754512 4.386691 1.409567 1.409663 22 O 3.472847 2.694565 4.297986 1.220530 3.406739 23 O 4.333325 4.167995 5.335802 3.406626 1.220534 21 22 23 21 O 0.000000 22 O 2.233962 0.000000 23 O 2.233867 4.437500 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305387 0.703368 -0.661514 2 6 0 1.367104 1.356482 0.136995 3 6 0 1.373941 -1.354402 0.131385 4 6 0 2.308098 -0.693396 -0.665224 5 1 0 2.913155 1.262840 -1.387102 6 1 0 2.917504 -1.246530 -1.394292 7 6 0 -0.292488 0.705640 -1.099133 8 1 0 0.064926 1.347913 -1.907550 9 6 0 -0.291534 -0.704174 -1.100477 10 1 0 0.067308 -1.344977 -1.909365 11 1 0 1.216259 -2.440076 0.024820 12 1 0 1.205147 2.442061 0.035688 13 6 0 0.968233 -0.763850 1.437434 14 1 0 -0.040980 -1.152729 1.743488 15 1 0 1.697079 -1.132486 2.212797 16 6 0 0.963442 0.758213 1.440361 17 1 0 -0.048653 1.139393 1.746568 18 1 0 1.688944 1.128508 2.218037 19 6 0 -1.426613 1.138866 -0.238187 20 6 0 -1.423892 -1.140747 -0.239185 21 8 0 -2.077363 -0.001884 0.273762 22 8 0 -1.888356 2.217196 0.098990 23 8 0 -1.883125 -2.220301 0.097522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201423 0.8808638 0.6754319 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 470.5644299488 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 -0.000010 -0.000066 Ang= -0.01 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) = -0.504191479142E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048831 0.000008792 -0.000041518 2 6 0.000023651 0.000026839 0.000020284 3 6 0.000131819 0.000017920 -0.000081885 4 6 -0.000065491 -0.000037756 0.000048279 5 1 0.000007906 0.000005660 -0.000008143 6 1 0.000003789 0.000003800 0.000006289 7 6 0.000145907 -0.000327893 -0.000067767 8 1 -0.000021653 -0.000050662 0.000032101 9 6 -0.000061128 0.000355659 0.000013741 10 1 0.000009609 0.000025010 -0.000000230 11 1 -0.000054474 0.000012532 0.000017772 12 1 -0.000053262 -0.000003895 0.000013707 13 6 -0.000020795 -0.000001898 0.000046115 14 1 0.000010676 -0.000014603 -0.000013271 15 1 0.000003994 0.000005267 0.000000317 16 6 -0.000013964 -0.000029590 -0.000019654 17 1 0.000001615 0.000001505 -0.000005093 18 1 0.000004965 0.000000762 0.000002674 19 6 -0.000126706 -0.000013182 0.000083826 20 6 -0.000054314 0.000006900 0.000056069 21 8 0.000051784 -0.000002885 -0.000026227 22 8 0.000021763 0.000001457 -0.000040046 23 8 0.000005479 0.000010264 -0.000037338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355659 RMS 0.000071692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292237 RMS 0.000029121 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 7 8 9 10 11 12 13 15 16 17 18 19 20 22 23 24 25 30 31 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 --- -0.04953 0.00206 0.00415 0.00780 0.01138 Eigenvalues --- 0.01279 0.01422 0.01661 0.02023 0.02304 Eigenvalues --- 0.02583 0.02846 0.03306 0.03510 0.03644 Eigenvalues --- 0.03774 0.03837 0.03930 0.03996 0.04155 Eigenvalues --- 0.04646 0.05108 0.05573 0.06050 0.06609 Eigenvalues --- 0.06702 0.07123 0.07600 0.08542 0.08730 Eigenvalues --- 0.09097 0.09949 0.10328 0.10631 0.12081 Eigenvalues --- 0.13181 0.14142 0.16483 0.18757 0.27637 Eigenvalues --- 0.28411 0.29982 0.31827 0.32125 0.32199 Eigenvalues --- 0.32242 0.32919 0.33189 0.34737 0.35035 Eigenvalues --- 0.35228 0.36478 0.36697 0.37143 0.37443 Eigenvalues --- 0.40442 0.46937 0.51219 0.58439 0.67537 Eigenvalues --- 1.03110 1.12810 1.14632 Eigenvectors required to have negative eigenvalues: R4 R8 D73 D65 D60 1 0.55264 0.50381 -0.18218 0.17656 0.16300 D3 D58 D72 D64 D20 1 -0.15491 -0.14879 -0.12754 0.12081 0.11807 RFO step: Lambda0=3.146525158D-09 Lambda=-3.54184546D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040041 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63517 0.00001 0.00000 0.00004 0.00004 2.63521 R2 2.63952 0.00002 0.00000 -0.00007 -0.00007 2.63945 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.09938 -0.00001 0.00000 -0.00002 -0.00002 4.09936 R5 2.08297 -0.00001 0.00000 0.00000 0.00000 2.08297 R6 2.81540 -0.00002 0.00000 -0.00016 -0.00016 2.81524 R7 2.63491 0.00003 0.00000 0.00004 0.00004 2.63495 R8 4.10296 -0.00005 0.00000 -0.00013 -0.00013 4.10284 R9 2.08291 0.00000 0.00000 -0.00001 -0.00001 2.08290 R10 2.81507 0.00003 0.00000 0.00012 0.00012 2.81519 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06473 0.00001 0.00000 0.00001 0.00001 2.06475 R13 2.66416 0.00029 0.00000 0.00028 0.00028 2.66445 R14 2.81255 -0.00005 0.00000 -0.00021 -0.00021 2.81234 R15 2.06465 0.00001 0.00000 -0.00002 -0.00002 2.06463 R16 2.81224 -0.00003 0.00000 -0.00006 -0.00006 2.81217 R17 2.12408 0.00000 0.00000 0.00002 0.00002 2.12410 R18 2.12819 0.00000 0.00000 -0.00002 -0.00002 2.12816 R19 2.87630 0.00001 0.00000 -0.00001 -0.00001 2.87629 R20 2.12407 0.00000 0.00000 0.00004 0.00004 2.12411 R21 2.12815 0.00000 0.00000 -0.00002 -0.00002 2.12813 R22 2.66369 0.00005 0.00000 0.00006 0.00006 2.66375 R23 2.30647 0.00000 0.00000 0.00000 0.00000 2.30647 R24 2.66388 0.00005 0.00000 0.00001 0.00001 2.66388 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06143 0.00001 0.00000 -0.00002 -0.00002 2.06141 A2 2.10774 0.00000 0.00000 0.00007 0.00007 2.10781 A3 2.10136 -0.00001 0.00000 -0.00001 -0.00001 2.10135 A4 1.61876 0.00000 0.00000 0.00000 0.00000 1.61876 A5 2.10309 0.00001 0.00000 -0.00016 -0.00016 2.10292 A6 2.08884 -0.00001 0.00000 0.00021 0.00021 2.08905 A7 1.70188 0.00000 0.00000 0.00048 0.00048 1.70235 A8 1.74238 0.00001 0.00000 -0.00023 -0.00023 1.74215 A9 2.02204 0.00000 0.00000 -0.00014 -0.00014 2.02190 A10 1.61861 0.00001 0.00000 -0.00013 -0.00013 1.61848 A11 2.10314 0.00001 0.00000 -0.00008 -0.00008 2.10306 A12 2.08912 -0.00003 0.00000 -0.00010 -0.00010 2.08902 A13 1.70156 0.00000 0.00000 0.00035 0.00035 1.70191 A14 1.74142 0.00002 0.00000 0.00002 0.00002 1.74144 A15 2.02226 0.00001 0.00000 0.00008 0.00008 2.02234 A16 2.06150 0.00001 0.00000 0.00009 0.00009 2.06158 A17 2.10124 0.00000 0.00000 0.00005 0.00005 2.10129 A18 2.10794 -0.00002 0.00000 -0.00015 -0.00015 2.10779 A19 1.56579 -0.00001 0.00000 -0.00022 -0.00022 1.56556 A20 1.87554 -0.00003 0.00000 -0.00014 -0.00014 1.87540 A21 1.73758 0.00002 0.00000 0.00040 0.00040 1.73798 A22 2.19803 0.00003 0.00000 -0.00003 -0.00003 2.19800 A23 2.10152 0.00000 0.00000 0.00002 0.00002 2.10154 A24 1.86727 -0.00001 0.00000 0.00002 0.00002 1.86729 A25 1.87492 -0.00002 0.00000 0.00011 0.00011 1.87503 A26 1.56326 0.00001 0.00000 -0.00015 -0.00015 1.56311 A27 1.73904 0.00002 0.00000 -0.00006 -0.00006 1.73898 A28 2.19869 0.00002 0.00000 -0.00003 -0.00003 2.19866 A29 1.86742 -0.00003 0.00000 -0.00010 -0.00010 1.86733 A30 2.10173 0.00000 0.00000 0.00019 0.00019 2.10192 A31 1.92421 0.00000 0.00000 -0.00009 -0.00009 1.92411 A32 1.87297 0.00000 0.00000 0.00003 0.00003 1.87300 A33 1.98119 0.00001 0.00000 0.00004 0.00004 1.98123 A34 1.85497 0.00001 0.00000 0.00003 0.00003 1.85501 A35 1.92050 0.00000 0.00000 -0.00013 -0.00013 1.92037 A36 1.90503 -0.00001 0.00000 0.00014 0.00014 1.90517 A37 1.98125 0.00002 0.00000 0.00002 0.00002 1.98127 A38 1.92422 -0.00001 0.00000 -0.00012 -0.00012 1.92409 A39 1.87290 0.00000 0.00000 0.00017 0.00017 1.87308 A40 1.92035 0.00000 0.00000 -0.00013 -0.00013 1.92023 A41 1.90510 -0.00002 0.00000 0.00012 0.00012 1.90521 A42 1.85506 0.00000 0.00000 -0.00005 -0.00005 1.85501 A43 1.90320 0.00000 0.00000 0.00004 0.00004 1.90325 A44 2.35357 -0.00001 0.00000 0.00001 0.00001 2.35357 A45 2.02641 0.00001 0.00000 -0.00005 -0.00005 2.02636 A46 1.90321 0.00000 0.00000 0.00006 0.00006 1.90327 A47 2.35383 -0.00002 0.00000 -0.00008 -0.00008 2.35375 A48 2.02615 0.00003 0.00000 0.00002 0.00002 2.02617 A49 1.88352 0.00005 0.00000 -0.00002 -0.00002 1.88350 D1 -1.19586 -0.00004 0.00000 -0.00032 -0.00032 -1.19618 D2 -2.94778 -0.00004 0.00000 -0.00086 -0.00086 -2.94864 D3 0.60097 -0.00003 0.00000 -0.00056 -0.00056 0.60041 D4 1.77611 -0.00001 0.00000 -0.00009 -0.00009 1.77602 D5 0.02419 -0.00001 0.00000 -0.00063 -0.00063 0.02357 D6 -2.71024 0.00000 0.00000 -0.00033 -0.00033 -2.71057 D7 -0.00182 0.00003 0.00000 0.00049 0.00049 -0.00133 D8 2.97184 0.00003 0.00000 0.00037 0.00037 2.97221 D9 -2.97443 0.00000 0.00000 0.00025 0.00025 -2.97418 D10 -0.00078 0.00000 0.00000 0.00013 0.00013 -0.00064 D11 -1.19323 -0.00003 0.00000 -0.00034 -0.00034 -1.19357 D12 1.03829 -0.00001 0.00000 -0.00050 -0.00050 1.03779 D13 2.98113 -0.00003 0.00000 -0.00035 -0.00035 2.98078 D14 0.92303 -0.00002 0.00000 -0.00044 -0.00044 0.92259 D15 -3.12863 0.00000 0.00000 -0.00060 -0.00060 -3.12923 D16 -1.18580 -0.00002 0.00000 -0.00045 -0.00045 -1.18625 D17 2.98228 -0.00002 0.00000 -0.00051 -0.00051 2.98176 D18 -1.06939 0.00000 0.00000 -0.00067 -0.00067 -1.07006 D19 0.87345 -0.00002 0.00000 -0.00053 -0.00053 0.87292 D20 -0.57351 0.00001 0.00000 0.00038 0.00038 -0.57313 D21 -2.73707 0.00000 0.00000 0.00063 0.00063 -2.73644 D22 1.53296 0.00000 0.00000 0.00066 0.00066 1.53362 D23 1.15269 0.00001 0.00000 0.00029 0.00029 1.15298 D24 -1.01087 0.00000 0.00000 0.00054 0.00054 -1.01033 D25 -3.02403 0.00001 0.00000 0.00057 0.00057 -3.02346 D26 2.95698 0.00002 0.00000 0.00067 0.00067 2.95765 D27 0.79342 0.00001 0.00000 0.00092 0.00092 0.79435 D28 -1.21973 0.00001 0.00000 0.00095 0.00095 -1.21878 D29 1.19665 0.00001 0.00000 -0.00022 -0.00022 1.19643 D30 -1.77633 0.00001 0.00000 -0.00012 -0.00012 -1.77646 D31 2.94812 0.00002 0.00000 0.00010 0.00010 2.94822 D32 -0.02486 0.00002 0.00000 0.00019 0.00019 -0.02467 D33 -0.59902 -0.00001 0.00000 -0.00015 -0.00015 -0.59917 D34 2.71118 -0.00001 0.00000 -0.00005 -0.00005 2.71113 D35 -1.03397 0.00000 0.00000 -0.00049 -0.00049 -1.03447 D36 1.19711 0.00002 0.00000 -0.00056 -0.00056 1.19656 D37 -2.97738 0.00003 0.00000 -0.00040 -0.00040 -2.97778 D38 3.13296 -0.00001 0.00000 -0.00044 -0.00044 3.13253 D39 -0.91913 0.00001 0.00000 -0.00050 -0.00050 -0.91963 D40 1.18955 0.00002 0.00000 -0.00034 -0.00034 1.18922 D41 1.07381 -0.00002 0.00000 -0.00062 -0.00062 1.07318 D42 -2.97829 0.00000 0.00000 -0.00068 -0.00068 -2.97897 D43 -0.86960 0.00000 0.00000 -0.00052 -0.00052 -0.87013 D44 2.73851 0.00000 0.00000 -0.00024 -0.00024 2.73827 D45 -1.53159 0.00000 0.00000 -0.00023 -0.00023 -1.53182 D46 0.57481 -0.00001 0.00000 -0.00002 -0.00002 0.57479 D47 1.01299 -0.00001 0.00000 -0.00007 -0.00007 1.01292 D48 3.02608 -0.00001 0.00000 -0.00006 -0.00006 3.02602 D49 -1.15071 -0.00002 0.00000 0.00015 0.00015 -1.15056 D50 -0.79048 -0.00002 0.00000 -0.00051 -0.00051 -0.79099 D51 1.22260 -0.00002 0.00000 -0.00050 -0.00050 1.22210 D52 -2.95418 -0.00003 0.00000 -0.00029 -0.00029 -2.95447 D53 -0.00261 0.00001 0.00000 0.00064 0.00064 -0.00198 D54 -1.79325 0.00001 0.00000 0.00076 0.00076 -1.79249 D55 1.85140 0.00001 0.00000 0.00057 0.00057 1.85197 D56 1.79156 -0.00001 0.00000 0.00021 0.00021 1.79176 D57 0.00092 -0.00002 0.00000 0.00033 0.00033 0.00125 D58 -2.63761 -0.00001 0.00000 0.00014 0.00014 -2.63747 D59 -1.85517 0.00001 0.00000 0.00024 0.00024 -1.85494 D60 2.63738 0.00001 0.00000 0.00036 0.00036 2.63774 D61 -0.00116 0.00001 0.00000 0.00017 0.00017 -0.00099 D62 -1.93825 0.00000 0.00000 -0.00049 -0.00049 -1.93874 D63 1.20489 0.00004 0.00000 -0.00060 -0.00060 1.20429 D64 2.68109 0.00000 0.00000 -0.00047 -0.00047 2.68062 D65 -0.45895 0.00004 0.00000 -0.00058 -0.00058 -0.45953 D66 0.01109 -0.00003 0.00000 -0.00048 -0.00048 0.01061 D67 -3.12894 0.00000 0.00000 -0.00059 -0.00059 -3.12954 D68 1.94016 -0.00001 0.00000 0.00026 0.00026 1.94042 D69 -1.20352 -0.00003 0.00000 0.00043 0.00043 -1.20308 D70 -0.00914 0.00001 0.00000 0.00019 0.00019 -0.00895 D71 3.13037 -0.00001 0.00000 0.00037 0.00037 3.13074 D72 -2.68123 0.00001 0.00000 0.00008 0.00008 -2.68115 D73 0.45827 -0.00001 0.00000 0.00026 0.00026 0.45853 D74 -0.00127 0.00000 0.00000 -0.00014 -0.00014 -0.00141 D75 2.16438 0.00001 0.00000 -0.00039 -0.00039 2.16399 D76 -2.08950 0.00000 0.00000 -0.00045 -0.00045 -2.08996 D77 -2.16698 0.00000 0.00000 0.00006 0.00006 -2.16692 D78 -0.00133 0.00000 0.00000 -0.00019 -0.00019 -0.00152 D79 2.02797 0.00000 0.00000 -0.00025 -0.00025 2.02772 D80 2.08696 0.00000 0.00000 0.00002 0.00002 2.08697 D81 -2.03057 0.00000 0.00000 -0.00023 -0.00023 -2.03081 D82 -0.00127 0.00000 0.00000 -0.00030 -0.00030 -0.00157 D83 -0.01680 0.00003 0.00000 0.00060 0.00060 -0.01621 D84 3.12356 0.00001 0.00000 0.00069 0.00069 3.12425 D85 0.01608 -0.00002 0.00000 -0.00049 -0.00049 0.01559 D86 -3.12387 -0.00001 0.00000 -0.00063 -0.00063 -3.12450 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001964 0.001800 NO RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-1.755190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199621 -0.699100 -0.762906 2 6 0 -1.297430 -1.355203 0.073865 3 6 0 -1.300019 1.355750 0.073293 4 6 0 -2.200292 0.697635 -0.763733 5 1 0 -2.776530 -1.256177 -1.515043 6 1 0 -2.777275 1.253209 -1.516929 7 6 0 0.414630 -0.704734 -1.088700 8 1 0 0.091245 -1.345292 -1.912667 9 6 0 0.415336 0.705229 -1.087815 10 1 0 0.091737 1.347694 -1.910129 11 1 0 -1.136679 2.441436 -0.024203 12 1 0 -1.133419 -2.440944 -0.022285 13 6 0 -0.951231 0.761947 1.394299 14 1 0 0.044687 1.148568 1.743738 15 1 0 -1.711808 1.130299 2.138684 16 6 0 -0.948729 -0.760115 1.394342 17 1 0 0.049038 -1.143293 1.742308 18 1 0 -1.706899 -1.130968 2.139914 19 6 0 1.510434 -1.140669 -0.180957 20 6 0 1.510601 1.138950 -0.178510 21 8 0 2.140542 -0.001528 0.359674 22 8 0 1.955812 -2.220096 0.174245 23 8 0 1.956158 2.217422 0.179383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394491 0.000000 3 C 2.393934 2.710954 0.000000 4 C 1.396735 2.393924 1.394353 0.000000 5 H 1.099486 2.173056 3.394858 2.171151 0.000000 6 H 2.171116 3.394758 2.172926 1.099489 2.509387 7 C 2.634479 2.169290 2.921617 2.984973 3.266399 8 H 2.643403 2.423804 3.629777 3.277917 2.896581 9 C 2.985918 2.920351 2.171127 2.635640 3.770630 10 H 3.279604 3.629279 2.423017 2.643898 3.893994 11 H 3.396835 3.801306 1.102225 2.172331 4.310923 12 H 2.172401 1.102260 3.801549 3.396857 2.516310 13 C 2.889060 2.519073 1.489736 2.494273 3.983569 14 H 3.838496 3.295243 2.154424 3.395686 4.935759 15 H 3.464662 3.257745 2.118074 2.974868 4.492062 16 C 2.494428 1.489759 2.519020 2.889418 3.471521 17 H 3.395566 2.154433 3.294052 3.837804 4.313573 18 H 2.975844 2.118137 3.258871 3.466755 3.810315 19 C 3.781290 2.827554 3.767678 4.181923 4.491235 20 C 4.181590 3.764244 2.830193 3.782589 5.089445 21 O 4.536938 3.705911 3.709674 4.538030 5.409835 22 O 4.523196 3.367744 4.837076 5.163928 5.116434 23 O 5.163769 4.833283 3.369930 4.524965 6.110263 6 7 8 9 10 6 H 0.000000 7 C 3.768976 0.000000 8 H 3.890658 1.092618 0.000000 9 C 3.267596 1.409964 2.233843 0.000000 10 H 2.897371 2.234159 2.692988 1.092555 0.000000 11 H 2.516281 3.665801 4.406064 2.560162 2.502397 12 H 4.310799 2.558930 2.504755 3.665025 4.406670 13 C 3.471459 3.190927 4.057492 2.834010 3.514275 14 H 4.313510 3.405039 4.426150 2.889918 3.659591 15 H 3.809702 4.278445 5.078680 3.887894 4.437670 16 C 3.984038 2.833252 3.515720 3.188889 4.055238 17 H 4.934966 2.888009 3.660796 3.400118 4.421214 18 H 4.494720 3.886709 4.438769 4.277118 5.077568 19 C 5.089197 1.488228 2.248286 2.330016 3.345846 20 C 4.493362 2.329973 3.345644 1.488139 2.248389 21 O 5.411185 2.360309 3.341984 2.360311 3.342156 22 O 6.109503 2.503316 2.932080 3.538840 4.533047 23 O 5.119821 3.538834 4.532936 2.503328 2.932329 11 12 13 14 15 11 H 0.000000 12 H 4.882381 0.000000 13 C 2.206178 3.506910 0.000000 14 H 2.488523 4.170296 1.124026 0.000000 15 H 2.593826 4.214035 1.126174 1.800442 0.000000 16 C 3.506783 2.205930 1.522065 2.179914 2.170253 17 H 4.168544 2.489154 2.179813 2.291866 2.902914 18 H 4.215521 2.592300 2.170277 2.901946 2.261272 19 C 4.456821 2.950568 3.487288 3.330687 4.573934 20 C 2.954381 4.453189 2.945586 2.417444 3.969053 21 O 4.105558 4.100667 3.348493 2.762420 4.391641 22 O 5.597567 3.103344 4.339587 4.178948 5.341873 23 O 3.107615 5.593437 3.470928 2.691353 4.298218 16 17 18 19 20 16 C 0.000000 17 H 1.124030 0.000000 18 H 1.126157 1.800432 0.000000 19 C 2.945144 2.415499 3.967086 0.000000 20 C 3.482617 3.321798 4.569456 2.279621 0.000000 21 O 3.345085 2.754940 4.387219 1.409596 1.409666 22 O 3.472253 2.693347 4.297151 1.220530 3.406735 23 O 4.333616 4.168243 5.336046 3.406654 1.220537 21 22 23 21 O 0.000000 22 O 2.233955 0.000000 23 O 2.233885 4.437522 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305469 0.702712 -0.661988 2 6 0 1.367530 1.356443 0.136456 3 6 0 1.373641 -1.354501 0.132045 4 6 0 2.307978 -0.694017 -0.664822 5 1 0 2.913244 1.261633 -1.387996 6 1 0 2.917307 -1.247745 -1.393506 7 6 0 -0.292495 0.705631 -1.099091 8 1 0 0.064946 1.347829 -1.907566 9 6 0 -0.291417 -0.704333 -1.100292 10 1 0 0.067822 -1.345156 -1.908975 11 1 0 1.216013 -2.440238 0.026082 12 1 0 1.206373 2.442126 0.034974 13 6 0 0.968007 -0.763124 1.437819 14 1 0 -0.041421 -1.151494 1.743855 15 1 0 1.696586 -1.131666 2.213460 16 6 0 0.963541 0.758933 1.439973 17 1 0 -0.048665 1.140359 1.745580 18 1 0 1.688710 1.129588 2.217774 19 6 0 -1.426615 1.138848 -0.238327 20 6 0 -1.423944 -1.140771 -0.239211 21 8 0 -2.077759 -0.001881 0.273249 22 8 0 -1.888144 2.217190 0.099109 23 8 0 -1.882982 -2.220329 0.097761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201485 0.8808705 0.6754221 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 470.5643266104 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000131 0.000017 0.000034 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) = -0.504193691544E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 0.000036287 0.000010128 0.000000313 2 6 0.000006177 -0.000007977 -0.000041557 3 6 0.000132045 -0.000042273 -0.000036435 4 6 -0.000059295 -0.000009355 0.000016757 5 1 0.000008414 0.000000360 -0.000000755 6 1 -0.000001082 -0.000001161 0.000000343 7 6 0.000051507 -0.000201926 -0.000108605 8 1 -0.000013409 -0.000042335 0.000029240 9 6 -0.000077931 0.000226850 0.000032384 10 1 0.000030843 0.000024306 -0.000009715 11 1 -0.000039045 0.000009192 0.000021809 12 1 -0.000029465 -0.000007010 -0.000004476 13 6 -0.000005778 0.000032458 0.000011206 14 1 0.000003413 -0.000007311 -0.000009770 15 1 0.000000506 -0.000001192 -0.000001579 16 6 0.000006284 0.000005435 0.000024620 17 1 -0.000006950 -0.000004375 0.000010485 18 1 -0.000004330 0.000007355 -0.000001167 19 6 -0.000068645 -0.000011524 0.000110007 20 6 -0.000042417 0.000020479 0.000060048 21 8 0.000020698 -0.000002291 -0.000024744 22 8 0.000034422 -0.000008512 -0.000041027 23 8 0.000017750 0.000010679 -0.000037382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226850 RMS 0.000051066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197465 RMS 0.000020708 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 7 8 9 10 11 12 13 15 16 17 18 19 20 22 23 24 25 30 31 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 --- -0.05007 0.00190 0.00414 0.00830 0.01150 Eigenvalues --- 0.01289 0.01358 0.01648 0.01933 0.02359 Eigenvalues --- 0.02633 0.02855 0.03171 0.03501 0.03661 Eigenvalues --- 0.03796 0.03842 0.03926 0.03998 0.04164 Eigenvalues --- 0.04669 0.05106 0.05713 0.06426 0.06632 Eigenvalues --- 0.06748 0.07125 0.07805 0.08583 0.08766 Eigenvalues --- 0.09578 0.10006 0.10330 0.10642 0.12095 Eigenvalues --- 0.13059 0.14161 0.16503 0.18767 0.27484 Eigenvalues --- 0.28380 0.30091 0.31795 0.32126 0.32193 Eigenvalues --- 0.32238 0.32925 0.33202 0.34750 0.35062 Eigenvalues --- 0.35262 0.36484 0.36705 0.37164 0.37456 Eigenvalues --- 0.40428 0.46940 0.51280 0.58311 0.67099 Eigenvalues --- 0.98225 1.12810 1.14382 Eigenvectors required to have negative eigenvalues: R4 R8 D73 D65 D60 1 0.55455 0.50872 -0.18621 0.18183 0.15653 D58 D3 D72 D64 D46 1 -0.14972 -0.14055 -0.12941 0.12767 -0.11459 RFO step: Lambda0=2.204693509D-08 Lambda=-2.71041875D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067782 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63521 -0.00001 0.00000 -0.00007 -0.00007 2.63514 R2 2.63945 0.00001 0.00000 0.00001 0.00001 2.63946 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.09936 -0.00001 0.00000 0.00029 0.00029 4.09965 R5 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 R6 2.81524 0.00004 0.00000 0.00013 0.00013 2.81537 R7 2.63495 0.00003 0.00000 -0.00001 -0.00001 2.63494 R8 4.10284 -0.00005 0.00000 0.00018 0.00018 4.10301 R9 2.08290 0.00000 0.00000 0.00002 0.00002 2.08293 R10 2.81519 -0.00001 0.00000 -0.00006 -0.00006 2.81513 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06475 0.00001 0.00000 -0.00003 -0.00003 2.06472 R13 2.66445 0.00020 0.00000 0.00010 0.00010 2.66455 R14 2.81234 0.00001 0.00000 0.00009 0.00009 2.81243 R15 2.06463 0.00001 0.00000 0.00000 0.00000 2.06463 R16 2.81217 -0.00001 0.00000 -0.00010 -0.00010 2.81208 R17 2.12410 0.00000 0.00000 0.00002 0.00002 2.12412 R18 2.12816 0.00000 0.00000 -0.00002 -0.00002 2.12814 R19 2.87629 0.00001 0.00000 -0.00002 -0.00002 2.87627 R20 2.12411 0.00000 0.00000 0.00001 0.00001 2.12412 R21 2.12813 0.00000 0.00000 -0.00002 -0.00002 2.12811 R22 2.66375 0.00003 0.00000 -0.00001 -0.00001 2.66374 R23 2.30647 0.00001 0.00000 0.00000 0.00000 2.30647 R24 2.66388 0.00003 0.00000 0.00001 0.00001 2.66390 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06141 0.00001 0.00000 0.00013 0.00013 2.06153 A2 2.10781 -0.00001 0.00000 -0.00012 -0.00012 2.10769 A3 2.10135 0.00000 0.00000 0.00001 0.00001 2.10136 A4 1.61876 0.00000 0.00000 0.00005 0.00005 1.61881 A5 2.10292 0.00000 0.00000 -0.00018 -0.00018 2.10275 A6 2.08905 -0.00001 0.00000 -0.00004 -0.00004 2.08901 A7 1.70235 0.00000 0.00000 0.00056 0.00056 1.70292 A8 1.74215 0.00001 0.00000 -0.00018 -0.00018 1.74197 A9 2.02190 0.00001 0.00000 0.00004 0.00004 2.02194 A10 1.61848 0.00000 0.00000 -0.00031 -0.00031 1.61816 A11 2.10306 0.00001 0.00000 -0.00007 -0.00007 2.10299 A12 2.08902 -0.00001 0.00000 0.00014 0.00014 2.08917 A13 1.70191 0.00000 0.00000 0.00040 0.00040 1.70231 A14 1.74144 0.00002 0.00000 0.00015 0.00015 1.74159 A15 2.02234 0.00000 0.00000 -0.00016 -0.00016 2.02218 A16 2.06158 0.00000 0.00000 -0.00008 -0.00008 2.06151 A17 2.10129 0.00000 0.00000 -0.00002 -0.00002 2.10127 A18 2.10779 0.00000 0.00000 0.00015 0.00015 2.10794 A19 1.56556 0.00000 0.00000 -0.00032 -0.00032 1.56524 A20 1.87540 -0.00002 0.00000 -0.00003 -0.00003 1.87536 A21 1.73798 0.00001 0.00000 0.00038 0.00038 1.73836 A22 2.19800 0.00003 0.00000 0.00014 0.00014 2.19813 A23 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A24 1.86729 -0.00002 0.00000 -0.00012 -0.00012 1.86718 A25 1.87503 -0.00001 0.00000 0.00000 0.00000 1.87503 A26 1.56311 0.00001 0.00000 0.00011 0.00011 1.56322 A27 1.73898 0.00001 0.00000 -0.00048 -0.00048 1.73850 A28 2.19866 0.00001 0.00000 -0.00003 -0.00003 2.19863 A29 1.86733 -0.00001 0.00000 0.00009 0.00009 1.86741 A30 2.10192 -0.00001 0.00000 0.00011 0.00011 2.10203 A31 1.92411 0.00000 0.00000 -0.00009 -0.00009 1.92403 A32 1.87300 0.00000 0.00000 0.00007 0.00007 1.87307 A33 1.98123 0.00001 0.00000 0.00003 0.00003 1.98126 A34 1.85501 0.00000 0.00000 0.00002 0.00002 1.85502 A35 1.92037 0.00000 0.00000 -0.00012 -0.00012 1.92025 A36 1.90517 -0.00001 0.00000 0.00009 0.00009 1.90526 A37 1.98127 0.00001 0.00000 0.00000 0.00000 1.98127 A38 1.92409 0.00000 0.00000 -0.00003 -0.00003 1.92407 A39 1.87308 0.00000 0.00000 0.00005 0.00005 1.87312 A40 1.92023 0.00000 0.00000 -0.00012 -0.00012 1.92011 A41 1.90521 -0.00001 0.00000 0.00015 0.00015 1.90537 A42 1.85501 0.00000 0.00000 -0.00005 -0.00005 1.85496 A43 1.90325 -0.00001 0.00000 0.00003 0.00003 1.90328 A44 2.35357 0.00000 0.00000 -0.00002 -0.00002 2.35355 A45 2.02636 0.00001 0.00000 -0.00001 -0.00001 2.02635 A46 1.90327 -0.00001 0.00000 -0.00002 -0.00002 1.90325 A47 2.35375 -0.00001 0.00000 0.00000 0.00000 2.35375 A48 2.02617 0.00002 0.00000 0.00001 0.00001 2.02618 A49 1.88350 0.00004 0.00000 0.00001 0.00001 1.88351 D1 -1.19618 -0.00002 0.00000 -0.00004 -0.00004 -1.19622 D2 -2.94864 -0.00002 0.00000 -0.00070 -0.00070 -2.94934 D3 0.60041 -0.00002 0.00000 -0.00022 -0.00022 0.60019 D4 1.77602 -0.00001 0.00000 0.00010 0.00010 1.77612 D5 0.02357 -0.00001 0.00000 -0.00056 -0.00056 0.02300 D6 -2.71057 0.00000 0.00000 -0.00009 -0.00009 -2.71065 D7 -0.00133 0.00001 0.00000 0.00015 0.00015 -0.00118 D8 2.97221 0.00002 0.00000 0.00048 0.00048 2.97269 D9 -2.97418 0.00000 0.00000 0.00003 0.00003 -2.97415 D10 -0.00064 0.00000 0.00000 0.00036 0.00036 -0.00029 D11 -1.19357 -0.00002 0.00000 -0.00099 -0.00099 -1.19456 D12 1.03779 0.00000 0.00000 -0.00098 -0.00098 1.03681 D13 2.98078 -0.00003 0.00000 -0.00097 -0.00097 2.97981 D14 0.92259 -0.00002 0.00000 -0.00109 -0.00109 0.92150 D15 -3.12923 0.00000 0.00000 -0.00108 -0.00108 -3.13031 D16 -1.18625 -0.00002 0.00000 -0.00106 -0.00106 -1.18731 D17 2.98176 -0.00001 0.00000 -0.00094 -0.00094 2.98082 D18 -1.07006 0.00001 0.00000 -0.00093 -0.00093 -1.07099 D19 0.87292 -0.00001 0.00000 -0.00091 -0.00091 0.87201 D20 -0.57313 0.00000 0.00000 -0.00006 -0.00006 -0.57320 D21 -2.73644 -0.00001 0.00000 0.00012 0.00012 -2.73632 D22 1.53362 -0.00001 0.00000 0.00016 0.00016 1.53378 D23 1.15298 0.00000 0.00000 -0.00012 -0.00012 1.15286 D24 -1.01033 -0.00001 0.00000 0.00006 0.00006 -1.01027 D25 -3.02346 -0.00001 0.00000 0.00011 0.00011 -3.02335 D26 2.95765 0.00001 0.00000 0.00044 0.00044 2.95809 D27 0.79435 0.00000 0.00000 0.00062 0.00062 0.79497 D28 -1.21878 0.00000 0.00000 0.00066 0.00066 -1.21812 D29 1.19643 0.00001 0.00000 0.00015 0.00015 1.19658 D30 -1.77646 0.00001 0.00000 -0.00016 -0.00016 -1.77662 D31 2.94822 0.00001 0.00000 0.00042 0.00042 2.94864 D32 -0.02467 0.00001 0.00000 0.00011 0.00011 -0.02456 D33 -0.59917 -0.00001 0.00000 0.00013 0.00013 -0.59904 D34 2.71113 -0.00001 0.00000 -0.00018 -0.00018 2.71095 D35 -1.03447 0.00000 0.00000 -0.00104 -0.00104 -1.03551 D36 1.19656 0.00002 0.00000 -0.00102 -0.00102 1.19554 D37 -2.97778 0.00001 0.00000 -0.00094 -0.00094 -2.97872 D38 3.13253 -0.00001 0.00000 -0.00097 -0.00097 3.13156 D39 -0.91963 0.00001 0.00000 -0.00095 -0.00095 -0.92058 D40 1.18922 0.00000 0.00000 -0.00087 -0.00087 1.18835 D41 1.07318 -0.00001 0.00000 -0.00094 -0.00094 1.07225 D42 -2.97897 0.00001 0.00000 -0.00092 -0.00092 -2.97990 D43 -0.87013 0.00000 0.00000 -0.00084 -0.00084 -0.87097 D44 2.73827 0.00001 0.00000 -0.00060 -0.00060 2.73767 D45 -1.53182 0.00001 0.00000 -0.00059 -0.00059 -1.53241 D46 0.57479 0.00000 0.00000 -0.00040 -0.00040 0.57439 D47 1.01292 -0.00001 0.00000 -0.00036 -0.00036 1.01256 D48 3.02602 0.00000 0.00000 -0.00035 -0.00035 3.02567 D49 -1.15056 -0.00001 0.00000 -0.00017 -0.00017 -1.15072 D50 -0.79099 -0.00002 0.00000 -0.00086 -0.00086 -0.79185 D51 1.22210 -0.00001 0.00000 -0.00085 -0.00085 1.22126 D52 -2.95447 -0.00003 0.00000 -0.00066 -0.00066 -2.95513 D53 -0.00198 0.00001 0.00000 0.00111 0.00111 -0.00087 D54 -1.79249 -0.00001 0.00000 0.00098 0.00098 -1.79151 D55 1.85197 0.00001 0.00000 0.00060 0.00060 1.85258 D56 1.79176 0.00000 0.00000 0.00072 0.00072 1.79249 D57 0.00125 -0.00002 0.00000 0.00059 0.00059 0.00184 D58 -2.63747 0.00000 0.00000 0.00022 0.00022 -2.63725 D59 -1.85494 0.00001 0.00000 0.00075 0.00075 -1.85419 D60 2.63774 -0.00001 0.00000 0.00061 0.00061 2.63835 D61 -0.00099 0.00001 0.00000 0.00024 0.00024 -0.00075 D62 -1.93874 0.00000 0.00000 -0.00019 -0.00019 -1.93894 D63 1.20429 0.00004 0.00000 0.00015 0.00015 1.20445 D64 2.68062 0.00000 0.00000 -0.00004 -0.00004 2.68058 D65 -0.45953 0.00003 0.00000 0.00030 0.00030 -0.45923 D66 0.01061 -0.00002 0.00000 -0.00011 -0.00011 0.01050 D67 -3.12954 0.00001 0.00000 0.00023 0.00023 -3.12930 D68 1.94042 -0.00001 0.00000 -0.00046 -0.00046 1.93996 D69 -1.20308 -0.00003 0.00000 -0.00059 -0.00059 -1.20367 D70 -0.00895 0.00000 0.00000 -0.00029 -0.00029 -0.00924 D71 3.13074 -0.00002 0.00000 -0.00042 -0.00042 3.13031 D72 -2.68115 0.00001 0.00000 -0.00059 -0.00059 -2.68174 D73 0.45853 -0.00001 0.00000 -0.00072 -0.00072 0.45781 D74 -0.00141 0.00000 0.00000 0.00038 0.00038 -0.00103 D75 2.16399 0.00001 0.00000 0.00025 0.00025 2.16425 D76 -2.08996 0.00001 0.00000 0.00022 0.00022 -2.08974 D77 -2.16692 0.00000 0.00000 0.00056 0.00056 -2.16636 D78 -0.00152 0.00000 0.00000 0.00043 0.00043 -0.00109 D79 2.02772 0.00000 0.00000 0.00040 0.00040 2.02812 D80 2.08697 0.00000 0.00000 0.00056 0.00056 2.08753 D81 -2.03081 0.00000 0.00000 0.00042 0.00042 -2.03038 D82 -0.00157 0.00000 0.00000 0.00039 0.00039 -0.00118 D83 -0.01621 0.00002 0.00000 -0.00007 -0.00007 -0.01627 D84 3.12425 0.00000 0.00000 -0.00034 -0.00034 3.12391 D85 0.01559 -0.00002 0.00000 0.00022 0.00022 0.01581 D86 -3.12450 0.00000 0.00000 0.00032 0.00032 -3.12417 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002855 0.001800 NO RMS Displacement 0.000678 0.001200 YES Predicted change in Energy=-1.244925D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199616 -0.698736 -0.763201 2 6 0 -1.297831 -1.355335 0.073557 3 6 0 -1.299707 1.355668 0.073608 4 6 0 -2.200047 0.698006 -0.763695 5 1 0 -2.776523 -1.255545 -1.515542 6 1 0 -2.777114 1.253836 -1.516637 7 6 0 0.414874 -0.705019 -1.088425 8 1 0 0.091825 -1.346144 -1.912066 9 6 0 0.415248 0.705000 -1.088186 10 1 0 0.091155 1.346990 -1.910678 11 1 0 -1.136448 2.441427 -0.023354 12 1 0 -1.134703 -2.441209 -0.022618 13 6 0 -0.950930 0.761495 1.394416 14 1 0 0.045341 1.147510 1.743550 15 1 0 -1.711039 1.130172 2.139103 16 6 0 -0.949098 -0.760559 1.394245 17 1 0 0.048529 -1.144099 1.742228 18 1 0 -1.707398 -1.131341 2.139703 19 6 0 1.510670 -1.140128 -0.180199 20 6 0 1.510378 1.139504 -0.179174 21 8 0 2.140423 -0.000525 0.359859 22 8 0 1.956437 -2.219234 0.175498 23 8 0 1.955859 2.218289 0.177872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394454 0.000000 3 C 2.393880 2.711004 0.000000 4 C 1.396742 2.393991 1.394349 0.000000 5 H 1.099488 2.172952 3.394822 2.171165 0.000000 6 H 2.171107 3.394814 2.173011 1.099488 2.509381 7 C 2.634647 2.169441 2.921735 2.985254 3.266576 8 H 2.643809 2.423618 3.630295 3.278716 2.897043 9 C 2.985566 2.920491 2.171221 2.635358 3.770116 10 H 3.278617 3.628916 2.423213 2.643172 3.892672 11 H 3.396811 3.801426 1.102238 2.172295 4.310925 12 H 2.172260 1.102262 3.801678 3.396884 2.515988 13 C 2.889083 2.519122 1.489705 2.494347 3.983603 14 H 3.838262 3.295030 2.154342 3.395600 4.935511 15 H 3.465109 3.258061 2.118092 2.975253 4.492586 16 C 2.494432 1.489829 2.519013 2.889462 3.471506 17 H 3.395538 2.154477 3.294066 3.837850 4.313514 18 H 2.975950 2.118225 3.258861 3.466833 3.810416 19 C 3.781658 2.828142 3.767178 4.181940 4.491824 20 C 4.181419 3.764855 2.829700 3.782042 5.089171 21 O 4.537037 3.706626 3.708867 4.537621 5.410043 22 O 4.523919 3.368527 4.836608 5.164178 5.117541 23 O 5.163587 4.834064 3.369524 4.524308 6.109878 6 7 8 9 10 6 H 0.000000 7 C 3.769517 0.000000 8 H 3.891923 1.092605 0.000000 9 C 3.267409 1.410019 2.233958 0.000000 10 H 2.896707 2.234197 2.693134 1.092558 0.000000 11 H 2.516357 3.666211 4.406992 2.560627 2.503357 12 H 4.310795 2.559587 2.504706 3.665571 4.406580 13 C 3.471537 3.190702 4.057376 2.834245 3.514597 14 H 4.313510 3.404189 4.425381 2.889875 3.659956 15 H 3.810018 4.278360 5.078821 3.888092 4.437977 16 C 3.984051 2.833224 3.515412 3.189321 4.055417 17 H 4.935033 2.887836 3.660131 3.400719 4.421659 18 H 4.494683 3.886721 4.438487 4.277504 5.077647 19 C 5.089422 1.488275 2.248316 2.329996 3.345943 20 C 4.492712 2.330050 3.345691 1.488088 2.248411 21 O 5.410806 2.360373 3.342018 2.360260 3.342250 22 O 6.109994 2.503351 2.932062 3.538827 4.533140 23 O 5.118844 3.538908 4.532951 2.503283 2.932290 11 12 13 14 15 11 H 0.000000 12 H 4.882636 0.000000 13 C 2.206051 3.507002 0.000000 14 H 2.488533 4.170222 1.124036 0.000000 15 H 2.593407 4.214256 1.126165 1.800453 0.000000 16 C 3.506765 2.206022 1.522055 2.179828 2.170307 17 H 4.168627 2.489420 2.179720 2.291612 2.902740 18 H 4.215385 2.592173 2.170374 2.902101 2.261516 19 C 4.456385 2.952226 3.486410 3.328857 4.573055 20 C 2.953807 4.454488 2.945694 2.417285 3.968882 21 O 4.104616 4.102398 3.347753 2.760790 4.390666 22 O 5.597074 3.105426 4.338581 4.176846 5.340847 23 O 3.106871 5.594880 3.471549 2.692210 4.298438 16 17 18 19 20 16 C 0.000000 17 H 1.124035 0.000000 18 H 1.126146 1.800397 0.000000 19 C 2.945065 2.415284 3.967112 0.000000 20 C 3.483519 3.323196 4.570340 2.279632 0.000000 21 O 3.345556 2.755853 4.387746 1.409591 1.409674 22 O 3.472062 2.692707 4.297127 1.220532 3.406740 23 O 4.334960 4.170224 5.337439 3.406666 1.220538 21 22 23 21 O 0.000000 22 O 2.233944 0.000000 23 O 2.233902 4.437523 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305832 0.701041 -0.662741 2 6 0 1.368597 1.356254 0.135250 3 6 0 1.372718 -1.354746 0.133311 4 6 0 2.307443 -0.695699 -0.664283 5 1 0 2.913873 1.258910 -1.389338 6 1 0 2.916593 -1.250468 -1.392322 7 6 0 -0.292392 0.705501 -1.099298 8 1 0 0.064998 1.347540 -1.907904 9 6 0 -0.291606 -0.704517 -1.100151 10 1 0 0.067843 -1.345593 -1.908545 11 1 0 1.214650 -2.440557 0.028638 12 1 0 1.208823 2.442073 0.033027 13 6 0 0.967372 -0.761905 1.438476 14 1 0 -0.042577 -1.148993 1.744458 15 1 0 1.695297 -1.130571 2.214657 16 6 0 0.964285 0.760146 1.439389 17 1 0 -0.047608 1.142613 1.744750 18 1 0 1.689756 1.130937 2.216827 19 6 0 -1.426328 1.139012 -0.238358 20 6 0 -1.424189 -1.140619 -0.239060 21 8 0 -2.077621 -0.001522 0.273449 22 8 0 -1.887772 2.217478 0.098805 23 8 0 -1.883613 -2.220043 0.097815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201105 0.8808512 0.6754142 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 470.5612120033 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000256 -0.000005 0.000163 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) = -0.504195196217E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 0.000022598 -0.000013820 -0.000013089 2 6 -0.000019320 0.000017550 0.000033968 3 6 0.000064449 -0.000006589 -0.000059577 4 6 -0.000054912 -0.000011186 0.000054137 5 1 0.000003507 0.000005932 -0.000006460 6 1 0.000015668 0.000004856 -0.000002799 7 6 0.000081803 -0.000115834 -0.000071306 8 1 -0.000015641 -0.000038282 0.000025612 9 6 -0.000090519 0.000144835 0.000006959 10 1 0.000037333 0.000023130 -0.000005907 11 1 -0.000021670 0.000003216 0.000004353 12 1 0.000005156 0.000004280 -0.000007454 13 6 0.000016051 0.000007683 0.000014171 14 1 0.000000100 -0.000001458 -0.000001276 15 1 -0.000004284 -0.000004407 -0.000003157 16 6 0.000020654 -0.000022744 -0.000019826 17 1 -0.000010466 -0.000013246 0.000011111 18 1 -0.000012402 0.000015471 -0.000006124 19 6 -0.000073231 -0.000017657 0.000071718 20 6 -0.000022750 0.000012411 0.000063577 21 8 0.000018909 0.000001125 -0.000023383 22 8 0.000024652 -0.000003128 -0.000034435 23 8 0.000014316 0.000007861 -0.000030812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144835 RMS 0.000037770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128993 RMS 0.000014363 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 7 8 9 10 11 12 13 15 16 17 18 19 20 22 23 24 25 30 31 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 --- -0.05185 0.00132 0.00405 0.00813 0.01156 Eigenvalues --- 0.01195 0.01348 0.01678 0.01900 0.02421 Eigenvalues --- 0.02643 0.02821 0.03134 0.03485 0.03669 Eigenvalues --- 0.03801 0.03839 0.03922 0.03993 0.04136 Eigenvalues --- 0.04677 0.05094 0.05678 0.06456 0.06604 Eigenvalues --- 0.06769 0.07124 0.07924 0.08576 0.08782 Eigenvalues --- 0.09973 0.10081 0.10479 0.10719 0.12076 Eigenvalues --- 0.12879 0.14169 0.16534 0.18770 0.27409 Eigenvalues --- 0.28389 0.30165 0.31773 0.32126 0.32191 Eigenvalues --- 0.32237 0.32931 0.33210 0.34768 0.35087 Eigenvalues --- 0.35295 0.36489 0.36707 0.37178 0.37466 Eigenvalues --- 0.40423 0.46990 0.51234 0.58255 0.66835 Eigenvalues --- 0.95376 1.12810 1.14293 Eigenvectors required to have negative eigenvalues: R4 R8 D73 D65 D60 1 0.55228 0.51852 -0.17463 0.15988 0.15735 D58 D3 D72 D6 D64 1 -0.14444 -0.13905 -0.12252 -0.11510 0.11467 RFO step: Lambda0=2.523005083D-09 Lambda=-1.56872355D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053608 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63514 0.00000 0.00000 0.00002 0.00002 2.63516 R2 2.63946 0.00001 0.00000 -0.00003 -0.00003 2.63943 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.09965 0.00000 0.00000 0.00004 0.00004 4.09969 R5 2.08297 0.00000 0.00000 -0.00001 -0.00001 2.08297 R6 2.81537 -0.00002 0.00000 -0.00014 -0.00014 2.81523 R7 2.63494 0.00000 0.00000 0.00000 0.00000 2.63493 R8 4.10301 -0.00003 0.00000 -0.00009 -0.00009 4.10292 R9 2.08293 0.00000 0.00000 0.00000 0.00000 2.08292 R10 2.81513 0.00001 0.00000 0.00007 0.00007 2.81520 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06472 0.00001 0.00000 0.00002 0.00002 2.06474 R13 2.66455 0.00013 0.00000 0.00006 0.00006 2.66461 R14 2.81243 -0.00001 0.00000 -0.00005 -0.00005 2.81238 R15 2.06463 0.00001 0.00000 -0.00001 -0.00001 2.06462 R16 2.81208 0.00001 0.00000 0.00010 0.00010 2.81218 R17 2.12412 0.00000 0.00000 0.00001 0.00001 2.12413 R18 2.12814 0.00000 0.00000 -0.00001 -0.00001 2.12813 R19 2.87627 0.00001 0.00000 0.00000 0.00000 2.87627 R20 2.12412 0.00000 0.00000 0.00001 0.00001 2.12412 R21 2.12811 0.00000 0.00000 0.00000 0.00000 2.12811 R22 2.66374 0.00003 0.00000 0.00001 0.00001 2.66376 R23 2.30647 0.00000 0.00000 0.00000 0.00000 2.30647 R24 2.66390 0.00002 0.00000 -0.00003 -0.00003 2.66386 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06153 0.00000 0.00000 -0.00007 -0.00007 2.06147 A2 2.10769 0.00001 0.00000 0.00011 0.00011 2.10780 A3 2.10136 -0.00001 0.00000 -0.00001 -0.00001 2.10135 A4 1.61881 0.00000 0.00000 0.00003 0.00003 1.61884 A5 2.10275 0.00000 0.00000 -0.00006 -0.00006 2.10269 A6 2.08901 0.00000 0.00000 0.00006 0.00006 2.08908 A7 1.70292 -0.00001 0.00000 0.00003 0.00003 1.70295 A8 1.74197 0.00001 0.00000 -0.00001 -0.00001 1.74195 A9 2.02194 0.00000 0.00000 -0.00003 -0.00003 2.02191 A10 1.61816 0.00001 0.00000 -0.00008 -0.00008 1.61808 A11 2.10299 0.00001 0.00000 -0.00005 -0.00005 2.10294 A12 2.08917 -0.00002 0.00000 0.00000 0.00000 2.08916 A13 1.70231 0.00000 0.00000 0.00024 0.00024 1.70255 A14 1.74159 0.00001 0.00000 -0.00005 -0.00005 1.74155 A15 2.02218 0.00000 0.00000 0.00002 0.00002 2.02219 A16 2.06151 0.00001 0.00000 0.00008 0.00008 2.06158 A17 2.10127 0.00001 0.00000 0.00009 0.00009 2.10135 A18 2.10794 -0.00002 0.00000 -0.00018 -0.00018 2.10776 A19 1.56524 0.00000 0.00000 -0.00020 -0.00020 1.56504 A20 1.87536 -0.00002 0.00000 0.00000 0.00000 1.87537 A21 1.73836 0.00001 0.00000 0.00024 0.00024 1.73860 A22 2.19813 0.00002 0.00000 0.00002 0.00002 2.19815 A23 2.10154 -0.00001 0.00000 -0.00007 -0.00007 2.10147 A24 1.86718 0.00000 0.00000 0.00004 0.00004 1.86722 A25 1.87503 -0.00001 0.00000 -0.00001 -0.00001 1.87501 A26 1.56322 0.00001 0.00000 0.00023 0.00023 1.56345 A27 1.73850 0.00001 0.00000 -0.00017 -0.00017 1.73833 A28 2.19863 0.00001 0.00000 0.00001 0.00001 2.19865 A29 1.86741 -0.00001 0.00000 -0.00007 -0.00007 1.86734 A30 2.10203 -0.00001 0.00000 0.00002 0.00002 2.10205 A31 1.92403 0.00000 0.00000 -0.00002 -0.00002 1.92400 A32 1.87307 0.00000 0.00000 0.00005 0.00005 1.87311 A33 1.98126 0.00000 0.00000 0.00004 0.00004 1.98130 A34 1.85502 0.00000 0.00000 -0.00004 -0.00004 1.85499 A35 1.92025 0.00000 0.00000 -0.00008 -0.00008 1.92017 A36 1.90526 -0.00001 0.00000 0.00006 0.00006 1.90532 A37 1.98127 0.00001 0.00000 -0.00003 -0.00003 1.98124 A38 1.92407 0.00000 0.00000 -0.00001 -0.00001 1.92406 A39 1.87312 0.00000 0.00000 0.00003 0.00003 1.87315 A40 1.92011 0.00001 0.00000 -0.00001 -0.00001 1.92010 A41 1.90537 -0.00001 0.00000 -0.00001 -0.00001 1.90536 A42 1.85496 0.00000 0.00000 0.00002 0.00002 1.85499 A43 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A44 2.35355 0.00000 0.00000 0.00001 0.00001 2.35356 A45 2.02635 0.00001 0.00000 -0.00001 -0.00001 2.02634 A46 1.90325 -0.00001 0.00000 0.00002 0.00002 1.90327 A47 2.35375 -0.00001 0.00000 -0.00006 -0.00006 2.35370 A48 2.02618 0.00002 0.00000 0.00004 0.00004 2.02622 A49 1.88351 0.00003 0.00000 0.00000 0.00000 1.88351 D1 -1.19622 -0.00002 0.00000 -0.00023 -0.00023 -1.19645 D2 -2.94934 -0.00001 0.00000 -0.00027 -0.00027 -2.94961 D3 0.60019 -0.00001 0.00000 -0.00021 -0.00021 0.59998 D4 1.77612 -0.00001 0.00000 0.00001 0.00001 1.77613 D5 0.02300 0.00000 0.00000 -0.00004 -0.00004 0.02296 D6 -2.71065 0.00000 0.00000 0.00002 0.00002 -2.71063 D7 -0.00118 0.00002 0.00000 0.00051 0.00051 -0.00067 D8 2.97269 0.00001 0.00000 0.00035 0.00035 2.97304 D9 -2.97415 0.00001 0.00000 0.00026 0.00026 -2.97389 D10 -0.00029 0.00000 0.00000 0.00010 0.00010 -0.00018 D11 -1.19456 -0.00002 0.00000 -0.00054 -0.00054 -1.19511 D12 1.03681 0.00000 0.00000 -0.00060 -0.00060 1.03621 D13 2.97981 -0.00001 0.00000 -0.00046 -0.00046 2.97935 D14 0.92150 -0.00001 0.00000 -0.00059 -0.00059 0.92091 D15 -3.13031 0.00000 0.00000 -0.00065 -0.00065 -3.13095 D16 -1.18731 -0.00001 0.00000 -0.00050 -0.00050 -1.18781 D17 2.98082 -0.00002 0.00000 -0.00061 -0.00061 2.98021 D18 -1.07099 0.00000 0.00000 -0.00067 -0.00067 -1.07166 D19 0.87201 -0.00001 0.00000 -0.00053 -0.00053 0.87148 D20 -0.57320 0.00000 0.00000 -0.00045 -0.00045 -0.57365 D21 -2.73632 -0.00001 0.00000 -0.00042 -0.00042 -2.73674 D22 1.53378 -0.00001 0.00000 -0.00045 -0.00045 1.53332 D23 1.15286 0.00000 0.00000 -0.00041 -0.00041 1.15245 D24 -1.01027 -0.00001 0.00000 -0.00037 -0.00037 -1.01064 D25 -3.02335 -0.00001 0.00000 -0.00041 -0.00041 -3.02376 D26 2.95809 0.00000 0.00000 -0.00039 -0.00039 2.95770 D27 0.79497 -0.00001 0.00000 -0.00035 -0.00035 0.79462 D28 -1.21812 -0.00001 0.00000 -0.00039 -0.00039 -1.21851 D29 1.19658 0.00000 0.00000 -0.00018 -0.00018 1.19640 D30 -1.77662 0.00001 0.00000 -0.00005 -0.00005 -1.77667 D31 2.94864 0.00000 0.00000 0.00004 0.00004 2.94868 D32 -0.02456 0.00001 0.00000 0.00017 0.00017 -0.02439 D33 -0.59904 -0.00001 0.00000 -0.00008 -0.00008 -0.59912 D34 2.71095 0.00000 0.00000 0.00005 0.00005 2.71100 D35 -1.03551 0.00000 0.00000 -0.00062 -0.00062 -1.03612 D36 1.19554 0.00002 0.00000 -0.00051 -0.00051 1.19502 D37 -2.97872 0.00001 0.00000 -0.00046 -0.00046 -2.97918 D38 3.13156 0.00000 0.00000 -0.00058 -0.00058 3.13099 D39 -0.92058 0.00001 0.00000 -0.00048 -0.00048 -0.92106 D40 1.18835 0.00001 0.00000 -0.00042 -0.00042 1.18793 D41 1.07225 -0.00001 0.00000 -0.00065 -0.00065 1.07160 D42 -2.97990 0.00001 0.00000 -0.00054 -0.00054 -2.98044 D43 -0.87097 0.00000 0.00000 -0.00049 -0.00049 -0.87146 D44 2.73767 0.00001 0.00000 -0.00068 -0.00068 2.73699 D45 -1.53241 0.00001 0.00000 -0.00071 -0.00071 -1.53312 D46 0.57439 0.00000 0.00000 -0.00058 -0.00058 0.57381 D47 1.01256 0.00000 0.00000 -0.00055 -0.00055 1.01201 D48 3.02567 0.00000 0.00000 -0.00058 -0.00058 3.02508 D49 -1.15072 -0.00001 0.00000 -0.00046 -0.00046 -1.15118 D50 -0.79185 -0.00001 0.00000 -0.00080 -0.00080 -0.79265 D51 1.22126 0.00000 0.00000 -0.00083 -0.00083 1.22042 D52 -2.95513 -0.00001 0.00000 -0.00071 -0.00071 -2.95584 D53 -0.00087 0.00000 0.00000 0.00077 0.00077 -0.00010 D54 -1.79151 -0.00001 0.00000 0.00047 0.00047 -1.79104 D55 1.85258 0.00001 0.00000 0.00054 0.00054 1.85312 D56 1.79249 -0.00001 0.00000 0.00051 0.00051 1.79300 D57 0.00184 -0.00002 0.00000 0.00021 0.00021 0.00206 D58 -2.63725 0.00000 0.00000 0.00029 0.00029 -2.63697 D59 -1.85419 0.00001 0.00000 0.00048 0.00048 -1.85371 D60 2.63835 -0.00001 0.00000 0.00018 0.00018 2.63853 D61 -0.00075 0.00001 0.00000 0.00025 0.00025 -0.00049 D62 -1.93894 0.00000 0.00000 0.00001 0.00001 -1.93893 D63 1.20445 0.00003 0.00000 0.00025 0.00025 1.20470 D64 2.68058 0.00000 0.00000 0.00011 0.00011 2.68069 D65 -0.45923 0.00003 0.00000 0.00036 0.00036 -0.45887 D66 0.01050 -0.00002 0.00000 0.00012 0.00012 0.01062 D67 -3.12930 0.00001 0.00000 0.00036 0.00036 -3.12894 D68 1.93996 0.00000 0.00000 -0.00065 -0.00065 1.93931 D69 -1.20367 -0.00003 0.00000 -0.00078 -0.00078 -1.20445 D70 -0.00924 0.00000 0.00000 -0.00054 -0.00054 -0.00978 D71 3.13031 -0.00002 0.00000 -0.00067 -0.00067 3.12964 D72 -2.68174 0.00001 0.00000 -0.00048 -0.00048 -2.68222 D73 0.45781 -0.00001 0.00000 -0.00061 -0.00061 0.45720 D74 -0.00103 0.00000 0.00000 0.00075 0.00075 -0.00028 D75 2.16425 0.00001 0.00000 0.00071 0.00071 2.16496 D76 -2.08974 0.00001 0.00000 0.00073 0.00073 -2.08901 D77 -2.16636 0.00000 0.00000 0.00082 0.00082 -2.16555 D78 -0.00109 0.00000 0.00000 0.00078 0.00078 -0.00031 D79 2.02812 0.00000 0.00000 0.00080 0.00080 2.02891 D80 2.08753 0.00000 0.00000 0.00087 0.00087 2.08840 D81 -2.03038 0.00000 0.00000 0.00083 0.00083 -2.02955 D82 -0.00118 0.00000 0.00000 0.00085 0.00085 -0.00032 D83 -0.01627 0.00002 0.00000 -0.00046 -0.00046 -0.01673 D84 3.12391 0.00000 0.00000 -0.00065 -0.00065 3.12325 D85 0.01581 -0.00001 0.00000 0.00062 0.00062 0.01642 D86 -3.12417 0.00000 0.00000 0.00072 0.00072 -3.12346 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002482 0.001800 NO RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-7.717438D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199608 -0.698615 -0.763470 2 6 0 -1.298042 -1.355401 0.073397 3 6 0 -1.299575 1.355601 0.073783 4 6 0 -2.200041 0.698111 -0.763519 5 1 0 -2.776468 -1.255174 -1.516028 6 1 0 -2.777109 1.254262 -1.516223 7 6 0 0.415010 -0.705107 -1.088123 8 1 0 0.092229 -1.346612 -1.911583 9 6 0 0.415075 0.704944 -1.088378 10 1 0 0.090796 1.346583 -1.911061 11 1 0 -1.136463 2.441401 -0.022942 12 1 0 -1.135059 -2.441282 -0.022898 13 6 0 -0.950577 0.761126 1.394437 14 1 0 0.046079 1.146548 1.743148 15 1 0 -1.710101 1.130206 2.139510 16 6 0 -0.949502 -0.760931 1.394191 17 1 0 0.047828 -1.144977 1.742479 18 1 0 -1.708244 -1.131367 2.139373 19 6 0 1.510758 -1.139706 -0.179641 20 6 0 1.510294 1.139917 -0.179612 21 8 0 2.140140 0.000192 0.360246 22 8 0 1.956893 -2.218605 0.176223 23 8 0 1.955975 2.218910 0.176558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394466 0.000000 3 C 2.393920 2.711003 0.000000 4 C 1.396726 2.393938 1.394348 0.000000 5 H 1.099486 2.173030 3.394828 2.171143 0.000000 6 H 2.171146 3.394830 2.172900 1.099489 2.509437 7 C 2.634705 2.169461 2.921702 2.985445 3.266682 8 H 2.643970 2.423443 3.630530 3.279245 2.897283 9 C 2.985316 2.920534 2.171174 2.635225 3.769734 10 H 3.278071 3.628728 2.423390 2.642972 3.891837 11 H 3.396816 3.801460 1.102235 2.172259 4.310869 12 H 2.172234 1.102258 3.801675 3.396836 2.516052 13 C 2.889202 2.519041 1.489741 2.494374 3.983736 14 H 3.838081 3.294614 2.154360 3.395515 4.935308 15 H 3.465761 3.258352 2.118151 2.975621 4.493343 16 C 2.494424 1.489756 2.519074 2.889353 3.471521 17 H 3.395583 2.154409 3.294379 3.837956 4.313544 18 H 2.975771 2.118187 3.258632 3.466358 3.810301 19 C 3.781829 2.828411 3.766796 4.181927 4.492168 20 C 4.181443 3.765286 2.829504 3.781894 5.089086 21 O 4.537013 3.706887 3.708212 4.537302 5.410119 22 O 4.524366 3.369020 4.836323 5.164343 5.118263 23 O 5.163765 4.834767 3.369639 4.524272 6.109838 6 7 8 9 10 6 H 0.000000 7 C 3.769883 0.000000 8 H 3.892808 1.092613 0.000000 9 C 3.267237 1.410051 2.234005 0.000000 10 H 2.896428 2.234228 2.693196 1.092550 0.000000 11 H 2.516128 3.666359 4.407458 2.560802 2.503954 12 H 4.310846 2.559633 2.504330 3.665638 4.406336 13 C 3.471504 3.190262 4.057064 2.834173 3.514760 14 H 4.313408 3.403062 4.424368 2.889414 3.659953 15 H 3.810286 4.278093 5.078816 3.887993 4.438150 16 C 3.983925 2.833177 3.515162 3.189673 4.055678 17 H 4.935155 2.888012 3.659890 3.401593 4.422451 18 H 4.494117 3.886726 4.438274 4.277722 5.077677 19 C 5.089532 1.488246 2.248256 2.330034 3.346004 20 C 4.492374 2.330054 3.345663 1.488140 2.248466 21 O 5.410468 2.360358 3.342010 2.360305 3.342368 22 O 6.110315 2.503327 2.931940 3.538864 4.533171 23 O 5.118411 3.538907 4.532861 2.503304 2.932235 11 12 13 14 15 11 H 0.000000 12 H 4.882683 0.000000 13 C 2.206091 3.506891 0.000000 14 H 2.488800 4.169715 1.124043 0.000000 15 H 2.593162 4.214523 1.126157 1.800427 0.000000 16 C 3.506872 2.205936 1.522057 2.179776 2.170348 17 H 4.169096 2.489212 2.179719 2.291526 2.902483 18 H 4.215117 2.592264 2.170373 2.902333 2.261574 19 C 4.456081 2.952797 3.485550 3.327065 4.572187 20 C 2.953595 4.455046 2.945675 2.416811 3.968547 21 O 4.103957 4.102989 3.346805 2.758921 4.389427 22 O 5.596800 3.106348 4.337767 4.175011 5.340026 23 O 3.106843 5.595682 3.472233 2.692929 4.298671 16 17 18 19 20 16 C 0.000000 17 H 1.124038 0.000000 18 H 1.126148 1.800416 0.000000 19 C 2.945046 2.415520 3.967351 0.000000 20 C 3.484347 3.324753 4.571150 2.279624 0.000000 21 O 3.345779 2.756765 4.388141 1.409599 1.409655 22 O 3.472087 2.692650 4.297589 1.220532 3.406720 23 O 4.336343 4.172394 5.338866 3.406670 1.220538 21 22 23 21 O 0.000000 22 O 2.233943 0.000000 23 O 2.233913 4.437514 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306167 0.699654 -0.663387 2 6 0 1.369450 1.355914 0.134373 3 6 0 1.371972 -1.355088 0.134215 4 6 0 2.307120 -0.697071 -0.663730 5 1 0 2.914425 1.256603 -1.390505 6 1 0 2.916005 -1.252833 -1.391236 7 6 0 -0.292208 0.705279 -1.099372 8 1 0 0.065198 1.347099 -1.908156 9 6 0 -0.291739 -0.704772 -1.099947 10 1 0 0.067608 -1.346095 -1.908178 11 1 0 1.213542 -2.440923 0.030370 12 1 0 1.210323 2.441758 0.031451 13 6 0 0.966687 -0.761056 1.438898 14 1 0 -0.043805 -1.146922 1.744653 15 1 0 1.693845 -1.130040 2.215636 16 6 0 0.965058 0.761000 1.438948 17 1 0 -0.046375 1.144603 1.744424 18 1 0 1.691155 1.131532 2.215929 19 6 0 -1.425905 1.139264 -0.238403 20 6 0 -1.424596 -1.140359 -0.238867 21 8 0 -2.077341 -0.000991 0.273865 22 8 0 -1.887227 2.217916 0.098331 23 8 0 -1.884677 -2.219598 0.097709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201163 0.8808260 0.6753977 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 470.5601563952 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000203 -0.000002 0.000181 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) = -0.504196145179E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012879 -0.000007601 0.000018887 2 6 -0.000029091 -0.000016193 -0.000025876 3 6 0.000073035 -0.000034706 -0.000025156 4 6 -0.000052769 0.000010181 0.000024868 5 1 0.000008926 0.000000659 -0.000002879 6 1 0.000007715 -0.000004664 -0.000010153 7 6 0.000047367 -0.000097135 -0.000087362 8 1 -0.000014149 -0.000031221 0.000024442 9 6 -0.000050106 0.000120468 0.000042267 10 1 0.000037317 0.000024387 -0.000006090 11 1 -0.000011540 0.000001933 0.000004447 12 1 0.000008040 -0.000001927 -0.000012242 13 6 0.000025020 0.000026651 0.000004888 14 1 -0.000003748 0.000003746 0.000001534 15 1 -0.000009271 -0.000008635 -0.000006057 16 6 0.000026227 0.000008874 0.000013699 17 1 -0.000010117 -0.000011789 0.000012869 18 1 -0.000011792 0.000013821 -0.000004943 19 6 -0.000060235 -0.000014298 0.000073259 20 6 -0.000053318 0.000019404 0.000042125 21 8 0.000032796 -0.000002040 -0.000034104 22 8 0.000017887 -0.000003220 -0.000024745 23 8 0.000008928 0.000003307 -0.000023677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120468 RMS 0.000033392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110773 RMS 0.000013079 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 7 8 9 10 11 12 13 15 16 17 18 19 20 22 23 24 25 30 31 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 --- -0.05186 0.00127 0.00440 0.00819 0.01128 Eigenvalues --- 0.01165 0.01360 0.01649 0.01892 0.02425 Eigenvalues --- 0.02691 0.02789 0.03100 0.03486 0.03670 Eigenvalues --- 0.03791 0.03843 0.03922 0.03986 0.04095 Eigenvalues --- 0.04691 0.05098 0.05596 0.06330 0.06598 Eigenvalues --- 0.06764 0.07122 0.07937 0.08570 0.08788 Eigenvalues --- 0.09922 0.10043 0.10505 0.10843 0.12074 Eigenvalues --- 0.12679 0.14124 0.16574 0.18779 0.27401 Eigenvalues --- 0.28399 0.30240 0.31797 0.32126 0.32191 Eigenvalues --- 0.32236 0.32934 0.33219 0.34771 0.35108 Eigenvalues --- 0.35326 0.36494 0.36712 0.37189 0.37479 Eigenvalues --- 0.40429 0.47043 0.51350 0.58164 0.66678 Eigenvalues --- 0.93962 1.12810 1.14260 Eigenvectors required to have negative eigenvalues: R4 R8 D73 D60 D65 1 0.54654 0.52346 -0.17191 0.16051 0.15594 D58 D3 D72 D64 D20 1 -0.15033 -0.13227 -0.12483 0.11813 0.11579 RFO step: Lambda0=6.389241827D-09 Lambda=-1.37398398D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066500 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63516 -0.00002 0.00000 -0.00009 -0.00009 2.63507 R2 2.63943 0.00001 0.00000 0.00003 0.00003 2.63946 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.09969 0.00000 0.00000 0.00048 0.00048 4.10017 R5 2.08297 0.00000 0.00000 -0.00001 -0.00001 2.08296 R6 2.81523 0.00003 0.00000 0.00016 0.00016 2.81539 R7 2.63493 0.00002 0.00000 0.00002 0.00002 2.63495 R8 4.10292 -0.00004 0.00000 -0.00009 -0.00009 4.10284 R9 2.08292 0.00000 0.00000 0.00002 0.00002 2.08295 R10 2.81520 0.00000 0.00000 -0.00005 -0.00005 2.81515 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06474 0.00000 0.00000 -0.00004 -0.00004 2.06470 R13 2.66461 0.00011 0.00000 0.00000 0.00000 2.66461 R14 2.81238 0.00000 0.00000 0.00004 0.00004 2.81241 R15 2.06462 0.00001 0.00000 0.00001 0.00001 2.06463 R16 2.81218 -0.00002 0.00000 -0.00012 -0.00012 2.81206 R17 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 R18 2.12813 0.00000 0.00000 -0.00001 -0.00001 2.12812 R19 2.87627 0.00001 0.00000 0.00000 0.00000 2.87627 R20 2.12412 0.00000 0.00000 -0.00002 -0.00002 2.12411 R21 2.12811 0.00000 0.00000 0.00000 0.00000 2.12811 R22 2.66376 0.00002 0.00000 0.00001 0.00001 2.66376 R23 2.30647 0.00000 0.00000 0.00000 0.00000 2.30647 R24 2.66386 0.00002 0.00000 0.00004 0.00004 2.66390 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06147 0.00001 0.00000 0.00011 0.00011 2.06158 A2 2.10780 -0.00001 0.00000 -0.00013 -0.00013 2.10767 A3 2.10135 0.00000 0.00000 0.00002 0.00002 2.10138 A4 1.61884 0.00000 0.00000 -0.00004 -0.00004 1.61880 A5 2.10269 0.00000 0.00000 0.00001 0.00001 2.10271 A6 2.08908 -0.00001 0.00000 -0.00019 -0.00019 2.08889 A7 1.70295 0.00000 0.00000 0.00010 0.00010 1.70305 A8 1.74195 0.00000 0.00000 0.00005 0.00005 1.74200 A9 2.02191 0.00001 0.00000 0.00013 0.00013 2.02204 A10 1.61808 0.00000 0.00000 -0.00012 -0.00012 1.61797 A11 2.10294 0.00000 0.00000 -0.00010 -0.00010 2.10284 A12 2.08916 -0.00001 0.00000 0.00020 0.00020 2.08937 A13 1.70255 -0.00001 0.00000 0.00018 0.00018 1.70273 A14 1.74155 0.00001 0.00000 0.00003 0.00003 1.74157 A15 2.02219 0.00000 0.00000 -0.00014 -0.00014 2.02205 A16 2.06158 0.00000 0.00000 -0.00008 -0.00008 2.06150 A17 2.10135 0.00000 0.00000 -0.00005 -0.00005 2.10130 A18 2.10776 0.00000 0.00000 0.00017 0.00017 2.10792 A19 1.56504 -0.00001 0.00000 -0.00021 -0.00021 1.56483 A20 1.87537 -0.00001 0.00000 0.00005 0.00004 1.87541 A21 1.73860 0.00000 0.00000 -0.00003 -0.00003 1.73856 A22 2.19815 0.00002 0.00000 0.00019 0.00019 2.19834 A23 2.10147 0.00000 0.00000 -0.00001 -0.00001 2.10146 A24 1.86722 -0.00001 0.00000 -0.00007 -0.00007 1.86714 A25 1.87501 -0.00001 0.00000 -0.00006 -0.00006 1.87496 A26 1.56345 0.00001 0.00000 0.00039 0.00039 1.56384 A27 1.73833 0.00000 0.00000 -0.00038 -0.00038 1.73795 A28 2.19865 0.00001 0.00000 0.00000 0.00000 2.19865 A29 1.86734 0.00000 0.00000 0.00009 0.00009 1.86743 A30 2.10205 -0.00001 0.00000 -0.00010 -0.00010 2.10195 A31 1.92400 0.00000 0.00000 -0.00001 -0.00001 1.92399 A32 1.87311 0.00000 0.00000 0.00007 0.00007 1.87319 A33 1.98130 0.00000 0.00000 -0.00002 -0.00002 1.98127 A34 1.85499 0.00000 0.00000 -0.00003 -0.00003 1.85496 A35 1.92017 0.00001 0.00000 0.00000 0.00000 1.92018 A36 1.90532 -0.00001 0.00000 -0.00001 -0.00001 1.90531 A37 1.98124 0.00000 0.00000 0.00003 0.00003 1.98127 A38 1.92406 0.00000 0.00000 0.00004 0.00004 1.92409 A39 1.87315 0.00000 0.00000 -0.00012 -0.00012 1.87304 A40 1.92010 0.00000 0.00000 0.00001 0.00001 1.92011 A41 1.90536 -0.00001 0.00000 -0.00001 -0.00001 1.90535 A42 1.85499 0.00000 0.00000 0.00005 0.00005 1.85503 A43 1.90328 -0.00001 0.00000 0.00002 0.00002 1.90331 A44 2.35356 0.00000 0.00000 -0.00002 -0.00002 2.35354 A45 2.02634 0.00001 0.00000 -0.00001 -0.00001 2.02633 A46 1.90327 -0.00001 0.00000 -0.00002 -0.00002 1.90325 A47 2.35370 -0.00001 0.00000 0.00002 0.00002 2.35371 A48 2.02622 0.00001 0.00000 0.00000 0.00000 2.02622 A49 1.88351 0.00002 0.00000 -0.00002 -0.00002 1.88349 D1 -1.19645 -0.00001 0.00000 0.00002 0.00002 -1.19643 D2 -2.94961 0.00000 0.00000 -0.00008 -0.00008 -2.94969 D3 0.59998 -0.00001 0.00000 0.00002 0.00002 0.59999 D4 1.77613 -0.00001 0.00000 0.00006 0.00006 1.77619 D5 0.02296 0.00000 0.00000 -0.00004 -0.00004 0.02293 D6 -2.71063 0.00000 0.00000 0.00006 0.00006 -2.71058 D7 -0.00067 0.00001 0.00000 0.00023 0.00023 -0.00044 D8 2.97304 0.00000 0.00000 0.00048 0.00048 2.97352 D9 -2.97389 0.00001 0.00000 0.00020 0.00020 -2.97369 D10 -0.00018 0.00000 0.00000 0.00046 0.00046 0.00027 D11 -1.19511 -0.00002 0.00000 -0.00082 -0.00082 -1.19592 D12 1.03621 0.00000 0.00000 -0.00068 -0.00068 1.03553 D13 2.97935 -0.00001 0.00000 -0.00076 -0.00076 2.97859 D14 0.92091 -0.00001 0.00000 -0.00079 -0.00079 0.92012 D15 -3.13095 0.00000 0.00000 -0.00066 -0.00066 -3.13161 D16 -1.18781 -0.00001 0.00000 -0.00074 -0.00074 -1.18855 D17 2.98021 -0.00001 0.00000 -0.00062 -0.00062 2.97959 D18 -1.07166 0.00001 0.00000 -0.00049 -0.00049 -1.07215 D19 0.87148 0.00000 0.00000 -0.00057 -0.00057 0.87092 D20 -0.57365 0.00000 0.00000 -0.00074 -0.00074 -0.57439 D21 -2.73674 -0.00001 0.00000 -0.00081 -0.00081 -2.73754 D22 1.53332 -0.00001 0.00000 -0.00081 -0.00081 1.53251 D23 1.15245 0.00000 0.00000 -0.00081 -0.00081 1.15164 D24 -1.01064 -0.00001 0.00000 -0.00087 -0.00087 -1.01151 D25 -3.02376 -0.00001 0.00000 -0.00088 -0.00088 -3.02465 D26 2.95770 0.00000 0.00000 -0.00063 -0.00063 2.95707 D27 0.79462 -0.00001 0.00000 -0.00070 -0.00070 0.79392 D28 -1.21851 -0.00001 0.00000 -0.00071 -0.00071 -1.21921 D29 1.19640 0.00001 0.00000 0.00012 0.00012 1.19651 D30 -1.77667 0.00001 0.00000 -0.00011 -0.00011 -1.77678 D31 2.94868 0.00000 0.00000 0.00024 0.00024 2.94891 D32 -0.02439 0.00001 0.00000 0.00001 0.00001 -0.02438 D33 -0.59912 -0.00001 0.00000 0.00012 0.00012 -0.59900 D34 2.71100 0.00000 0.00000 -0.00011 -0.00011 2.71089 D35 -1.03612 0.00000 0.00000 -0.00071 -0.00071 -1.03683 D36 1.19502 0.00002 0.00000 -0.00057 -0.00057 1.19445 D37 -2.97918 0.00000 0.00000 -0.00064 -0.00064 -2.97982 D38 3.13099 0.00000 0.00000 -0.00062 -0.00062 3.13037 D39 -0.92106 0.00001 0.00000 -0.00048 -0.00048 -0.92153 D40 1.18793 0.00000 0.00000 -0.00054 -0.00054 1.18738 D41 1.07160 0.00000 0.00000 -0.00053 -0.00053 1.07108 D42 -2.98044 0.00001 0.00000 -0.00039 -0.00039 -2.98083 D43 -0.87146 0.00000 0.00000 -0.00045 -0.00045 -0.87191 D44 2.73699 0.00001 0.00000 -0.00087 -0.00087 2.73612 D45 -1.53312 0.00001 0.00000 -0.00087 -0.00087 -1.53399 D46 0.57381 0.00000 0.00000 -0.00084 -0.00084 0.57296 D47 1.01201 0.00000 0.00000 -0.00080 -0.00080 1.01121 D48 3.02508 0.00000 0.00000 -0.00080 -0.00080 3.02428 D49 -1.15118 -0.00001 0.00000 -0.00078 -0.00078 -1.15196 D50 -0.79265 0.00000 0.00000 -0.00098 -0.00098 -0.79363 D51 1.22042 0.00000 0.00000 -0.00098 -0.00098 1.21944 D52 -2.95584 -0.00001 0.00000 -0.00096 -0.00096 -2.95679 D53 -0.00010 0.00000 0.00000 0.00077 0.00077 0.00067 D54 -1.79104 -0.00001 0.00000 0.00030 0.00030 -1.79074 D55 1.85312 0.00000 0.00000 0.00036 0.00036 1.85348 D56 1.79300 0.00000 0.00000 0.00062 0.00062 1.79362 D57 0.00206 -0.00002 0.00000 0.00015 0.00015 0.00221 D58 -2.63697 0.00000 0.00000 0.00021 0.00021 -2.63676 D59 -1.85371 0.00001 0.00000 0.00082 0.00082 -1.85289 D60 2.63853 -0.00001 0.00000 0.00035 0.00035 2.63888 D61 -0.00049 0.00001 0.00000 0.00041 0.00041 -0.00009 D62 -1.93893 -0.00001 0.00000 -0.00035 -0.00035 -1.93928 D63 1.20470 0.00002 0.00000 -0.00004 -0.00004 1.20466 D64 2.68069 0.00000 0.00000 -0.00008 -0.00008 2.68061 D65 -0.45887 0.00002 0.00000 0.00023 0.00023 -0.45863 D66 0.01062 -0.00002 0.00000 -0.00034 -0.00034 0.01028 D67 -3.12894 0.00001 0.00000 -0.00002 -0.00002 -3.12896 D68 1.93931 0.00000 0.00000 -0.00054 -0.00054 1.93878 D69 -1.20445 -0.00002 0.00000 -0.00078 -0.00078 -1.20523 D70 -0.00978 0.00001 0.00000 -0.00035 -0.00035 -0.01013 D71 3.12964 -0.00001 0.00000 -0.00060 -0.00060 3.12904 D72 -2.68222 0.00001 0.00000 -0.00033 -0.00033 -2.68254 D73 0.45720 -0.00001 0.00000 -0.00057 -0.00057 0.45663 D74 -0.00028 0.00000 0.00000 0.00112 0.00112 0.00084 D75 2.16496 0.00001 0.00000 0.00120 0.00120 2.16615 D76 -2.08901 0.00001 0.00000 0.00125 0.00125 -2.08775 D77 -2.16555 -0.00001 0.00000 0.00115 0.00115 -2.16440 D78 -0.00031 0.00000 0.00000 0.00123 0.00123 0.00092 D79 2.02891 0.00000 0.00000 0.00128 0.00128 2.03020 D80 2.08840 -0.00001 0.00000 0.00119 0.00119 2.08959 D81 -2.02955 0.00000 0.00000 0.00127 0.00127 -2.02828 D82 -0.00032 0.00000 0.00000 0.00132 0.00132 0.00100 D83 -0.01673 0.00002 0.00000 0.00012 0.00012 -0.01661 D84 3.12325 0.00000 0.00000 -0.00013 -0.00013 3.12312 D85 0.01642 -0.00002 0.00000 0.00014 0.00014 0.01656 D86 -3.12346 0.00000 0.00000 0.00033 0.00033 -3.12312 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002528 0.001800 NO RMS Displacement 0.000665 0.001200 YES Predicted change in Energy=-6.550315D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199577 -0.698504 -0.763621 2 6 0 -1.298266 -1.355635 0.073168 3 6 0 -1.299302 1.355403 0.074033 4 6 0 -2.199920 0.698241 -0.763378 5 1 0 -2.776369 -1.254892 -1.516358 6 1 0 -2.777216 1.254538 -1.515798 7 6 0 0.415209 -0.705111 -1.088076 8 1 0 0.092767 -1.347064 -1.911296 9 6 0 0.414971 0.704939 -1.088706 10 1 0 0.090578 1.346293 -1.911575 11 1 0 -1.136299 2.441262 -0.022352 12 1 0 -1.135468 -2.441520 -0.023350 13 6 0 -0.949982 0.760708 1.394473 14 1 0 0.047160 1.145411 1.742587 15 1 0 -1.708764 1.130316 2.140035 16 6 0 -0.950006 -0.761350 1.394215 17 1 0 0.046815 -1.146127 1.743119 18 1 0 -1.709527 -1.131235 2.138879 19 6 0 1.510740 -1.139135 -0.179028 20 6 0 1.510043 1.140495 -0.180148 21 8 0 2.139918 0.001092 0.360414 22 8 0 1.957005 -2.217812 0.177349 23 8 0 1.955775 2.219709 0.175280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394416 0.000000 3 C 2.393886 2.711038 0.000000 4 C 1.396744 2.393991 1.394358 0.000000 5 H 1.099486 2.172908 3.394806 2.171174 0.000000 6 H 2.171131 3.394864 2.173008 1.099487 2.509430 7 C 2.634847 2.169715 2.921603 2.985586 3.266780 8 H 2.644358 2.423457 3.630801 3.279848 2.897657 9 C 2.985162 2.920804 2.171128 2.635060 3.769413 10 H 3.277774 3.628844 2.423735 2.642861 3.891240 11 H 3.396788 3.801550 1.102247 2.172219 4.310851 12 H 2.172196 1.102255 3.801704 3.396881 2.515893 13 C 2.889317 2.519137 1.489714 2.494508 3.983875 14 H 3.837828 3.294292 2.154328 3.395466 4.935027 15 H 3.466511 3.258896 2.118181 2.976195 4.494242 16 C 2.494320 1.489841 2.519034 2.889273 3.471400 17 H 3.395643 2.154501 3.294774 3.838234 4.313513 18 H 2.975216 2.118173 3.258105 3.465626 3.809751 19 C 3.781846 2.828603 3.766046 4.181677 4.492345 20 C 4.181344 3.765824 2.828995 3.781478 5.088877 21 O 4.536971 3.707334 3.707345 4.536863 5.410143 22 O 4.524478 3.369124 4.835502 5.164142 5.118661 23 O 5.163763 4.835524 3.369392 4.523909 6.109638 6 7 8 9 10 6 H 0.000000 7 C 3.770245 0.000000 8 H 3.893784 1.092594 0.000000 9 C 3.267189 1.410050 2.234096 0.000000 10 H 2.896429 2.234233 2.693358 1.092556 0.000000 11 H 2.516208 3.666416 4.407962 2.560931 2.504665 12 H 4.310868 2.559952 2.504144 3.665931 4.406372 13 C 3.471646 3.189893 4.056862 2.834146 3.515058 14 H 4.313476 3.401844 4.423276 2.888862 3.659937 15 H 3.810793 4.277938 5.078997 3.887926 4.438449 16 C 3.983802 2.833503 3.515230 3.190308 4.056257 17 H 4.935472 2.888923 3.660224 3.403119 4.423897 18 H 4.493166 3.887071 4.438329 4.278123 5.077865 19 C 5.089518 1.488265 2.248251 2.329986 3.346033 20 C 4.491944 2.330077 3.345668 1.488076 2.248349 21 O 5.410130 2.360396 3.342007 2.360253 3.342349 22 O 6.110385 2.503338 2.931898 3.538819 4.533211 23 O 5.117861 3.538925 4.532821 2.503252 2.932027 11 12 13 14 15 11 H 0.000000 12 H 4.882782 0.000000 13 C 2.205985 3.506977 0.000000 14 H 2.488938 4.169318 1.124043 0.000000 15 H 2.592723 4.215082 1.126155 1.800406 0.000000 16 C 3.506863 2.206096 1.522058 2.179780 2.170337 17 H 4.169653 2.489227 2.179720 2.291538 2.902033 18 H 4.214528 2.592610 2.170368 2.902777 2.261552 19 C 4.455402 2.953449 3.484317 3.324729 4.570960 20 C 2.952968 4.455799 2.945402 2.415980 3.967880 21 O 4.102992 4.103874 3.345711 2.756721 4.388002 22 O 5.596014 3.107043 4.336305 4.172379 5.338536 23 O 3.106294 5.596632 3.472541 2.693210 4.298358 16 17 18 19 20 16 C 0.000000 17 H 1.124029 0.000000 18 H 1.126149 1.800441 0.000000 19 C 2.945011 2.416149 3.967730 0.000000 20 C 3.485323 3.326955 4.572120 2.279631 0.000000 21 O 3.346296 2.758453 4.389002 1.409603 1.409677 22 O 3.471708 2.692391 4.297873 1.220533 3.406729 23 O 4.337750 4.175057 5.340317 3.406674 1.220536 21 22 23 21 O 0.000000 22 O 2.233943 0.000000 23 O 2.233931 4.437521 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306613 0.697694 -0.663987 2 6 0 1.370617 1.355464 0.133288 3 6 0 1.370722 -1.355574 0.135319 4 6 0 2.306486 -0.699050 -0.663152 5 1 0 2.915198 1.253581 -1.391644 6 1 0 2.915193 -1.255848 -1.390010 7 6 0 -0.291935 0.704978 -1.099777 8 1 0 0.065568 1.346478 -1.908747 9 6 0 -0.292135 -0.705072 -1.099813 10 1 0 0.066879 -1.346880 -1.907818 11 1 0 1.211624 -2.441423 0.032513 12 1 0 1.212446 2.441359 0.029459 13 6 0 0.965546 -0.760205 1.439396 14 1 0 -0.045675 -1.144449 1.744783 15 1 0 1.691685 -1.129731 2.216825 16 6 0 0.966082 0.761853 1.438509 17 1 0 -0.044599 1.147089 1.744381 18 1 0 1.693242 1.131820 2.214767 19 6 0 -1.425133 1.139732 -0.238508 20 6 0 -1.425140 -1.139899 -0.238653 21 8 0 -2.077142 -0.000068 0.274054 22 8 0 -1.885850 2.218699 0.098047 23 8 0 -1.885995 -2.218822 0.097869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200737 0.8808695 0.6754308 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 470.5616043820 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000243 -0.000003 0.000291 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) = -0.504196627779E-01 A.U. after 11 cycles NFock= 10 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 -0.000001965 -0.000023586 -0.000012582 2 6 -0.000021436 0.000027688 0.000052588 3 6 0.000017658 0.000006219 -0.000061646 4 6 -0.000041186 -0.000001007 0.000073438 5 1 0.000001739 0.000008309 -0.000010604 6 1 0.000024426 0.000003175 -0.000010596 7 6 0.000067234 -0.000068277 -0.000042624 8 1 -0.000023266 -0.000027261 0.000019247 9 6 -0.000064978 0.000087628 -0.000010499 10 1 0.000022973 0.000020918 -0.000001602 11 1 -0.000002406 -0.000000338 -0.000005240 12 1 0.000018386 0.000006919 -0.000005228 13 6 0.000018937 -0.000005148 0.000003415 14 1 -0.000005347 0.000004947 0.000010593 15 1 -0.000012293 -0.000007629 -0.000008648 16 6 0.000025936 -0.000028347 -0.000033484 17 1 -0.000006512 -0.000011999 0.000004041 18 1 -0.000008096 0.000011730 -0.000003346 19 6 -0.000046292 -0.000015803 0.000046713 20 6 -0.000001950 0.000005846 0.000059532 21 8 0.000021122 0.000002783 -0.000032443 22 8 0.000011897 -0.000003058 -0.000016372 23 8 0.000005420 0.000006293 -0.000014651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087628 RMS 0.000028782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084837 RMS 0.000011046 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 7 8 9 10 11 12 13 15 16 17 18 19 20 22 23 24 25 30 31 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 --- -0.05204 0.00136 0.00434 0.00829 0.01065 Eigenvalues --- 0.01176 0.01365 0.01606 0.01906 0.02477 Eigenvalues --- 0.02656 0.02784 0.03108 0.03473 0.03666 Eigenvalues --- 0.03760 0.03855 0.03923 0.03969 0.04070 Eigenvalues --- 0.04691 0.05085 0.05485 0.06234 0.06598 Eigenvalues --- 0.06763 0.07119 0.07906 0.08531 0.08783 Eigenvalues --- 0.09733 0.10097 0.10416 0.10851 0.12073 Eigenvalues --- 0.12582 0.14106 0.16604 0.18785 0.27403 Eigenvalues --- 0.28399 0.30299 0.31830 0.32126 0.32191 Eigenvalues --- 0.32235 0.32936 0.33225 0.34777 0.35124 Eigenvalues --- 0.35352 0.36498 0.36714 0.37197 0.37490 Eigenvalues --- 0.40447 0.47123 0.51504 0.58037 0.66543 Eigenvalues --- 0.92792 1.12810 1.14232 Eigenvectors required to have negative eigenvalues: R4 R8 D73 D60 D65 1 0.53719 0.52931 -0.17564 0.16534 0.15501 D58 D3 D72 D64 D34 1 -0.15100 -0.13116 -0.13052 0.11963 0.11791 RFO step: Lambda0=2.733372903D-11 Lambda=-8.69466033D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012838 RMS(Int)= 0.00000001 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 2.63507 0.00001 0.00000 0.00002 0.00002 2.63509 R2 2.63946 0.00001 0.00000 -0.00001 -0.00001 2.63945 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10017 0.00000 0.00000 0.00017 0.00017 4.10034 R5 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R6 2.81539 -0.00004 0.00000 -0.00018 -0.00018 2.81521 R7 2.63495 -0.00002 0.00000 -0.00002 -0.00002 2.63494 R8 4.10284 -0.00002 0.00000 -0.00029 -0.00029 4.10254 R9 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08294 R10 2.81515 0.00001 0.00000 0.00007 0.00007 2.81522 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06470 0.00001 0.00000 0.00001 0.00001 2.06472 R13 2.66461 0.00008 0.00000 0.00002 0.00002 2.66463 R14 2.81241 -0.00001 0.00000 -0.00002 -0.00002 2.81239 R15 2.06463 0.00001 0.00000 0.00000 0.00000 2.06463 R16 2.81206 0.00002 0.00000 0.00018 0.00018 2.81223 R17 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 R18 2.12812 0.00000 0.00000 0.00000 0.00000 2.12812 R19 2.87627 0.00001 0.00000 0.00001 0.00001 2.87629 R20 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 R21 2.12811 0.00000 0.00000 0.00001 0.00001 2.12812 R22 2.66376 0.00002 0.00000 0.00000 0.00000 2.66376 R23 2.30647 0.00000 0.00000 0.00000 0.00000 2.30647 R24 2.66390 0.00001 0.00000 -0.00007 -0.00007 2.66384 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06158 -0.00001 0.00000 -0.00011 -0.00011 2.06147 A2 2.10767 0.00001 0.00000 0.00015 0.00015 2.10782 A3 2.10138 -0.00001 0.00000 -0.00004 -0.00004 2.10134 A4 1.61880 0.00000 0.00000 -0.00005 -0.00005 1.61875 A5 2.10271 0.00000 0.00000 0.00000 0.00000 2.10270 A6 2.08889 0.00000 0.00000 0.00014 0.00014 2.08903 A7 1.70305 -0.00001 0.00000 -0.00017 -0.00017 1.70288 A8 1.74200 0.00001 0.00000 -0.00003 -0.00003 1.74197 A9 2.02204 0.00000 0.00000 -0.00004 -0.00004 2.02200 A10 1.61797 0.00001 0.00000 0.00014 0.00014 1.61811 A11 2.10284 0.00001 0.00000 -0.00002 -0.00002 2.10282 A12 2.08937 -0.00002 0.00000 -0.00011 -0.00011 2.08926 A13 1.70273 -0.00001 0.00000 0.00011 0.00011 1.70284 A14 1.74157 0.00000 0.00000 -0.00007 -0.00007 1.74151 A15 2.02205 0.00001 0.00000 0.00005 0.00005 2.02210 A16 2.06150 0.00001 0.00000 0.00009 0.00009 2.06159 A17 2.10130 0.00000 0.00000 0.00005 0.00005 2.10135 A18 2.10792 -0.00002 0.00000 -0.00018 -0.00018 2.10774 A19 1.56483 -0.00001 0.00000 -0.00013 -0.00013 1.56470 A20 1.87541 -0.00001 0.00000 -0.00005 -0.00005 1.87536 A21 1.73856 0.00000 0.00000 0.00006 0.00006 1.73863 A22 2.19834 0.00001 0.00000 0.00004 0.00004 2.19838 A23 2.10146 -0.00001 0.00000 -0.00004 -0.00004 2.10142 A24 1.86714 0.00000 0.00000 0.00007 0.00007 1.86721 A25 1.87496 -0.00001 0.00000 0.00005 0.00005 1.87500 A26 1.56384 0.00000 0.00000 0.00011 0.00011 1.56395 A27 1.73795 0.00001 0.00000 0.00016 0.00016 1.73810 A28 2.19865 0.00001 0.00000 0.00004 0.00004 2.19869 A29 1.86743 -0.00001 0.00000 -0.00010 -0.00010 1.86733 A30 2.10195 0.00000 0.00000 -0.00010 -0.00010 2.10185 A31 1.92399 0.00000 0.00000 0.00002 0.00002 1.92401 A32 1.87319 -0.00001 0.00000 -0.00002 -0.00002 1.87317 A33 1.98127 0.00000 0.00000 0.00003 0.00003 1.98130 A34 1.85496 0.00000 0.00000 -0.00001 -0.00001 1.85495 A35 1.92018 0.00000 0.00000 -0.00004 -0.00004 1.92014 A36 1.90531 -0.00001 0.00000 0.00002 0.00002 1.90532 A37 1.98127 0.00000 0.00000 -0.00004 -0.00004 1.98123 A38 1.92409 0.00000 0.00000 0.00001 0.00001 1.92410 A39 1.87304 0.00000 0.00000 0.00003 0.00003 1.87307 A40 1.92011 0.00001 0.00000 0.00004 0.00004 1.92015 A41 1.90535 -0.00001 0.00000 -0.00005 -0.00005 1.90531 A42 1.85503 0.00000 0.00000 0.00001 0.00001 1.85504 A43 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A44 2.35354 0.00000 0.00000 0.00001 0.00001 2.35356 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 1.90325 -0.00001 0.00000 0.00002 0.00002 1.90327 A47 2.35371 -0.00001 0.00000 -0.00007 -0.00007 2.35364 A48 2.02622 0.00001 0.00000 0.00005 0.00005 2.02626 A49 1.88349 0.00002 0.00000 0.00002 0.00002 1.88351 D1 -1.19643 -0.00001 0.00000 -0.00021 -0.00021 -1.19664 D2 -2.94969 0.00000 0.00000 0.00002 0.00002 -2.94967 D3 0.59999 0.00000 0.00000 -0.00025 -0.00025 0.59974 D4 1.77619 -0.00001 0.00000 -0.00017 -0.00017 1.77602 D5 0.02293 0.00000 0.00000 0.00005 0.00005 0.02298 D6 -2.71058 0.00000 0.00000 -0.00021 -0.00021 -2.71079 D7 -0.00044 0.00001 0.00000 0.00045 0.00045 0.00001 D8 2.97352 0.00000 0.00000 0.00014 0.00014 2.97366 D9 -2.97369 0.00001 0.00000 0.00039 0.00039 -2.97329 D10 0.00027 -0.00001 0.00000 0.00008 0.00008 0.00035 D11 -1.19592 -0.00001 0.00000 0.00003 0.00003 -1.19589 D12 1.03553 0.00000 0.00000 0.00000 0.00000 1.03553 D13 2.97859 0.00000 0.00000 0.00009 0.00009 2.97868 D14 0.92012 -0.00001 0.00000 0.00000 0.00000 0.92012 D15 -3.13161 0.00000 0.00000 -0.00003 -0.00003 -3.13164 D16 -1.18855 0.00000 0.00000 0.00006 0.00006 -1.18850 D17 2.97959 -0.00001 0.00000 -0.00010 -0.00010 2.97949 D18 -1.07215 0.00000 0.00000 -0.00013 -0.00013 -1.07227 D19 0.87092 -0.00001 0.00000 -0.00004 -0.00004 0.87088 D20 -0.57439 0.00000 0.00000 -0.00006 -0.00006 -0.57445 D21 -2.73754 -0.00001 0.00000 -0.00009 -0.00009 -2.73763 D22 1.53251 -0.00001 0.00000 -0.00012 -0.00012 1.53239 D23 1.15164 0.00000 0.00000 -0.00010 -0.00010 1.15154 D24 -1.01151 0.00000 0.00000 -0.00013 -0.00013 -1.01164 D25 -3.02465 0.00000 0.00000 -0.00016 -0.00016 -3.02481 D26 2.95707 0.00000 0.00000 -0.00032 -0.00032 2.95675 D27 0.79392 -0.00001 0.00000 -0.00035 -0.00035 0.79357 D28 -1.21921 -0.00001 0.00000 -0.00038 -0.00038 -1.21959 D29 1.19651 0.00000 0.00000 -0.00025 -0.00025 1.19626 D30 -1.77678 0.00001 0.00000 0.00004 0.00004 -1.77674 D31 2.94891 0.00000 0.00000 -0.00004 -0.00004 2.94888 D32 -0.02438 0.00001 0.00000 0.00025 0.00025 -0.02413 D33 -0.59900 0.00000 0.00000 -0.00024 -0.00024 -0.59924 D34 2.71089 0.00001 0.00000 0.00005 0.00005 2.71094 D35 -1.03683 0.00000 0.00000 0.00002 0.00002 -1.03681 D36 1.19445 0.00002 0.00000 0.00012 0.00012 1.19457 D37 -2.97982 0.00001 0.00000 0.00006 0.00006 -2.97976 D38 3.13037 0.00000 0.00000 0.00000 0.00000 3.13037 D39 -0.92153 0.00001 0.00000 0.00009 0.00009 -0.92144 D40 1.18738 0.00001 0.00000 0.00003 0.00003 1.18741 D41 1.07108 -0.00001 0.00000 -0.00007 -0.00007 1.07101 D42 -2.98083 0.00000 0.00000 0.00003 0.00003 -2.98080 D43 -0.87191 0.00000 0.00000 -0.00004 -0.00004 -0.87195 D44 2.73612 0.00001 0.00000 -0.00008 -0.00008 2.73604 D45 -1.53399 0.00001 0.00000 -0.00010 -0.00010 -1.53408 D46 0.57296 0.00000 0.00000 -0.00007 -0.00007 0.57289 D47 1.01121 0.00000 0.00000 -0.00018 -0.00018 1.01103 D48 3.02428 0.00000 0.00000 -0.00019 -0.00019 3.02409 D49 -1.15196 -0.00001 0.00000 -0.00017 -0.00017 -1.15212 D50 -0.79363 0.00000 0.00000 -0.00028 -0.00028 -0.79392 D51 1.21944 0.00000 0.00000 -0.00030 -0.00030 1.21914 D52 -2.95679 0.00000 0.00000 -0.00027 -0.00027 -2.95707 D53 0.00067 0.00000 0.00000 0.00007 0.00007 0.00074 D54 -1.79074 0.00000 0.00000 -0.00013 -0.00013 -1.79087 D55 1.85348 0.00001 0.00000 0.00022 0.00022 1.85370 D56 1.79362 -0.00001 0.00000 -0.00012 -0.00013 1.79350 D57 0.00221 -0.00001 0.00000 -0.00033 -0.00033 0.00188 D58 -2.63676 -0.00001 0.00000 0.00003 0.00003 -2.63673 D59 -1.85289 0.00000 0.00000 -0.00001 -0.00001 -1.85290 D60 2.63888 0.00000 0.00000 -0.00021 -0.00021 2.63867 D61 -0.00009 0.00000 0.00000 0.00014 0.00014 0.00006 D62 -1.93928 -0.00001 0.00000 -0.00017 -0.00017 -1.93945 D63 1.20466 0.00001 0.00000 -0.00013 -0.00013 1.20453 D64 2.68061 0.00000 0.00000 -0.00005 -0.00005 2.68056 D65 -0.45863 0.00002 0.00000 -0.00001 -0.00001 -0.45865 D66 0.01028 -0.00001 0.00000 -0.00018 -0.00018 0.01010 D67 -3.12896 0.00000 0.00000 -0.00015 -0.00015 -3.12911 D68 1.93878 0.00000 0.00000 0.00002 0.00002 1.93879 D69 -1.20523 -0.00001 0.00000 -0.00003 -0.00003 -1.20527 D70 -0.01013 0.00001 0.00000 -0.00006 -0.00006 -0.01020 D71 3.12904 -0.00001 0.00000 -0.00011 -0.00011 3.12893 D72 -2.68254 0.00001 0.00000 0.00022 0.00022 -2.68233 D73 0.45663 -0.00001 0.00000 0.00017 0.00017 0.45680 D74 0.00084 0.00000 0.00000 0.00014 0.00014 0.00098 D75 2.16615 0.00000 0.00000 0.00016 0.00016 2.16631 D76 -2.08775 0.00000 0.00000 0.00016 0.00016 -2.08759 D77 -2.16440 -0.00001 0.00000 0.00013 0.00013 -2.16427 D78 0.00092 0.00000 0.00000 0.00014 0.00014 0.00106 D79 2.03020 0.00000 0.00000 0.00014 0.00014 2.03034 D80 2.08959 -0.00001 0.00000 0.00015 0.00015 2.08974 D81 -2.02828 0.00000 0.00000 0.00016 0.00016 -2.02812 D82 0.00100 0.00000 0.00000 0.00017 0.00017 0.00117 D83 -0.01661 0.00002 0.00000 0.00014 0.00014 -0.01648 D84 3.12312 0.00000 0.00000 0.00011 0.00011 3.12323 D85 0.01656 -0.00002 0.00000 -0.00005 -0.00005 0.01651 D86 -3.12312 0.00000 0.00000 -0.00001 -0.00001 -3.12313 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-4.345973D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3967 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1697 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1023 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1711 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1022 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4897 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4101 -DE/DX = 0.0001 ! ! R14 R(7,19) 1.4883 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4881 -DE/DX = 0.0 ! ! R17 R(13,14) 1.124 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R20 R(16,17) 1.124 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4097 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1196 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7607 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.4 -DE/DX = 0.0 ! ! A4 A(1,2,7) 92.7504 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4761 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.6844 -DE/DX = 0.0 ! ! A7 A(7,2,12) 97.5773 -DE/DX = 0.0 ! ! A8 A(7,2,16) 99.8093 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.8544 -DE/DX = 0.0 ! ! A10 A(4,3,9) 92.7028 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.4838 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.712 -DE/DX = 0.0 ! ! A13 A(9,3,11) 97.5591 -DE/DX = 0.0 ! ! A14 A(9,3,13) 99.7847 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.8551 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1153 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3958 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7751 -DE/DX = 0.0 ! ! A19 A(2,7,8) 89.6582 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.4531 -DE/DX = 0.0 ! ! A21 A(2,7,19) 99.6123 -DE/DX = 0.0 ! ! A22 A(8,7,9) 125.9559 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.405 -DE/DX = 0.0 ! ! A24 A(9,7,19) 106.9794 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.427 -DE/DX = 0.0 ! ! A26 A(3,9,10) 89.6016 -DE/DX = 0.0 ! ! A27 A(3,9,20) 99.5771 -DE/DX = 0.0 ! ! A28 A(7,9,10) 125.9733 -DE/DX = 0.0 ! ! A29 A(7,9,20) 106.9957 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.4326 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.2365 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.3257 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5186 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.2812 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.0181 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.166 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5185 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.2423 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.3171 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.0142 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1686 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.2855 -DE/DX = 0.0 ! ! A43 A(7,19,21) 109.0514 -DE/DX = 0.0 ! ! A44 A(7,19,22) 134.8481 -DE/DX = 0.0 ! ! A45 A(21,19,22) 116.1004 -DE/DX = 0.0 ! ! A46 A(9,20,21) 109.0482 -DE/DX = 0.0 ! ! A47 A(9,20,23) 134.8579 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.0937 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9161 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -68.5503 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.0046 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.3771 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 101.768 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3138 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.3045 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0252 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3702 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3798 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0155 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -68.5213 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 59.3314 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 170.6606 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 52.719 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.4283 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -68.0991 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 170.7179 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -61.4294 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 49.8998 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.9102 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.8496 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.8063 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 65.9841 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -57.9554 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -173.2995 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.4278 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.4883 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.8558 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 68.5551 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -101.8022 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 168.9603 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3971 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.3202 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 155.3224 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -59.4062 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 68.4368 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -170.7311 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) 179.3569 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -52.8 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 68.032 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 61.3681 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -170.7888 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -49.9567 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.7683 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.8909 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.8282 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 57.9379 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 173.2787 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -66.0022 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.4717 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.869 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.4118 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0386 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -102.6019 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 106.1965 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 102.767 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.1265 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -151.0751 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -106.1628 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 151.1967 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0049 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -111.1128 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) 69.0221 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) 153.5875 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) -26.2777 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) 0.5888 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) -179.2764 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) 111.0837 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) -69.0549 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) -0.5804 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) 179.281 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) -153.6985 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) 26.1629 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0481 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 124.1115 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.6194 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -124.0107 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0527 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.3218 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.7247 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.2119 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0572 -DE/DX = 0.0 ! ! D83 D(7,19,21,20) -0.9518 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 178.9417 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) 0.9487 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) -178.9419 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199577 -0.698504 -0.763621 2 6 0 -1.298266 -1.355635 0.073168 3 6 0 -1.299302 1.355403 0.074033 4 6 0 -2.199920 0.698241 -0.763378 5 1 0 -2.776369 -1.254892 -1.516358 6 1 0 -2.777216 1.254538 -1.515798 7 6 0 0.415209 -0.705111 -1.088076 8 1 0 0.092767 -1.347064 -1.911296 9 6 0 0.414971 0.704939 -1.088706 10 1 0 0.090578 1.346293 -1.911575 11 1 0 -1.136299 2.441262 -0.022352 12 1 0 -1.135468 -2.441520 -0.023350 13 6 0 -0.949982 0.760708 1.394473 14 1 0 0.047160 1.145411 1.742587 15 1 0 -1.708764 1.130316 2.140035 16 6 0 -0.950006 -0.761350 1.394215 17 1 0 0.046815 -1.146127 1.743119 18 1 0 -1.709527 -1.131235 2.138879 19 6 0 1.510740 -1.139135 -0.179028 20 6 0 1.510043 1.140495 -0.180148 21 8 0 2.139918 0.001092 0.360414 22 8 0 1.957005 -2.217812 0.177349 23 8 0 1.955775 2.219709 0.175280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394416 0.000000 3 C 2.393886 2.711038 0.000000 4 C 1.396744 2.393991 1.394358 0.000000 5 H 1.099486 2.172908 3.394806 2.171174 0.000000 6 H 2.171131 3.394864 2.173008 1.099487 2.509430 7 C 2.634847 2.169715 2.921603 2.985586 3.266780 8 H 2.644358 2.423457 3.630801 3.279848 2.897657 9 C 2.985162 2.920804 2.171128 2.635060 3.769413 10 H 3.277774 3.628844 2.423735 2.642861 3.891240 11 H 3.396788 3.801550 1.102247 2.172219 4.310851 12 H 2.172196 1.102255 3.801704 3.396881 2.515893 13 C 2.889317 2.519137 1.489714 2.494508 3.983875 14 H 3.837828 3.294292 2.154328 3.395466 4.935027 15 H 3.466511 3.258896 2.118181 2.976195 4.494242 16 C 2.494320 1.489841 2.519034 2.889273 3.471400 17 H 3.395643 2.154501 3.294774 3.838234 4.313513 18 H 2.975216 2.118173 3.258105 3.465626 3.809751 19 C 3.781846 2.828603 3.766046 4.181677 4.492345 20 C 4.181344 3.765824 2.828995 3.781478 5.088877 21 O 4.536971 3.707334 3.707345 4.536863 5.410143 22 O 4.524478 3.369124 4.835502 5.164142 5.118661 23 O 5.163763 4.835524 3.369392 4.523909 6.109638 6 7 8 9 10 6 H 0.000000 7 C 3.770245 0.000000 8 H 3.893784 1.092594 0.000000 9 C 3.267189 1.410050 2.234096 0.000000 10 H 2.896429 2.234233 2.693358 1.092556 0.000000 11 H 2.516208 3.666416 4.407962 2.560931 2.504665 12 H 4.310868 2.559952 2.504144 3.665931 4.406372 13 C 3.471646 3.189893 4.056862 2.834146 3.515058 14 H 4.313476 3.401844 4.423276 2.888862 3.659937 15 H 3.810793 4.277938 5.078997 3.887926 4.438449 16 C 3.983802 2.833503 3.515230 3.190308 4.056257 17 H 4.935472 2.888923 3.660224 3.403119 4.423897 18 H 4.493166 3.887071 4.438329 4.278123 5.077865 19 C 5.089518 1.488265 2.248251 2.329986 3.346033 20 C 4.491944 2.330077 3.345668 1.488076 2.248349 21 O 5.410130 2.360396 3.342007 2.360253 3.342349 22 O 6.110385 2.503338 2.931898 3.538819 4.533211 23 O 5.117861 3.538925 4.532821 2.503252 2.932027 11 12 13 14 15 11 H 0.000000 12 H 4.882782 0.000000 13 C 2.205985 3.506977 0.000000 14 H 2.488938 4.169318 1.124043 0.000000 15 H 2.592723 4.215082 1.126155 1.800406 0.000000 16 C 3.506863 2.206096 1.522058 2.179780 2.170337 17 H 4.169653 2.489227 2.179720 2.291538 2.902033 18 H 4.214528 2.592610 2.170368 2.902777 2.261552 19 C 4.455402 2.953449 3.484317 3.324729 4.570960 20 C 2.952968 4.455799 2.945402 2.415980 3.967880 21 O 4.102992 4.103874 3.345711 2.756721 4.388002 22 O 5.596014 3.107043 4.336305 4.172379 5.338536 23 O 3.106294 5.596632 3.472541 2.693210 4.298358 16 17 18 19 20 16 C 0.000000 17 H 1.124029 0.000000 18 H 1.126149 1.800441 0.000000 19 C 2.945011 2.416149 3.967730 0.000000 20 C 3.485323 3.326955 4.572120 2.279631 0.000000 21 O 3.346296 2.758453 4.389002 1.409603 1.409677 22 O 3.471708 2.692391 4.297873 1.220533 3.406729 23 O 4.337750 4.175057 5.340317 3.406674 1.220536 21 22 23 21 O 0.000000 22 O 2.233943 0.000000 23 O 2.233931 4.437521 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306613 0.697694 -0.663987 2 6 0 1.370617 1.355464 0.133288 3 6 0 1.370722 -1.355574 0.135319 4 6 0 2.306486 -0.699050 -0.663152 5 1 0 2.915198 1.253581 -1.391644 6 1 0 2.915193 -1.255848 -1.390010 7 6 0 -0.291935 0.704978 -1.099777 8 1 0 0.065568 1.346478 -1.908747 9 6 0 -0.292135 -0.705072 -1.099813 10 1 0 0.066879 -1.346880 -1.907818 11 1 0 1.211624 -2.441423 0.032513 12 1 0 1.212446 2.441359 0.029459 13 6 0 0.965546 -0.760205 1.439396 14 1 0 -0.045675 -1.144449 1.744783 15 1 0 1.691685 -1.129731 2.216825 16 6 0 0.966082 0.761853 1.438509 17 1 0 -0.044599 1.147089 1.744381 18 1 0 1.693242 1.131820 2.214767 19 6 0 -1.425133 1.139732 -0.238508 20 6 0 -1.425140 -1.139899 -0.238653 21 8 0 -2.077142 -0.000068 0.274054 22 8 0 -1.885850 2.218699 0.098047 23 8 0 -1.885995 -2.218822 0.097869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200737 0.8808695 0.6754308 ********************************************************************** 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 -- -1.55557 -1.45665 -1.44457 -1.36911 -1.23240 Alpha occ. eigenvalues -- -1.19013 -1.18107 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83225 -0.81030 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63203 -0.59050 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54825 -0.54275 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03386 0.05260 0.06311 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13833 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15451 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148909 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080765 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080588 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149040 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859937 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859899 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.204886 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829432 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205529 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829359 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861880 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861902 13 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 4.151523 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892512 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897064 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151501 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892522 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897109 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677335 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677246 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264551 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263244 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263266 Mulliken charges: 1 1 C -0.148909 2 C -0.080765 3 C -0.080588 4 C -0.149040 5 H 0.140063 6 H 0.140101 7 C -0.204886 8 H 0.170568 9 C -0.205529 10 H 0.170641 11 H 0.138120 12 H 0.138098 13 C -0.151523 14 H 0.107488 15 H 0.102936 16 C -0.151501 17 H 0.107478 18 H 0.102891 19 C 0.322665 20 C 0.322754 21 O -0.264551 22 O -0.263244 23 O -0.263266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008846 2 C 0.057333 3 C 0.057532 4 C -0.008940 7 C -0.034318 9 C -0.034888 13 C 0.058902 16 C 0.058868 19 C 0.322665 20 C 0.322754 21 O -0.264551 22 O -0.263244 23 O -0.263266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2723 Y= 0.0003 Z= -1.7788 Tot= 5.5643 N-N= 4.705616043820D+02 E-N=-8.432747528140D+02 KE=-4.715054144518D+01 1|1| IMPERIAL COLLEGE-CHWS-123|FTS|RAM1|ZDO|C10H10O3|JD1711|20-Mar-201 4|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,-2.1995768986,-0.6985036458,-0.7636207445|C,-1.2982660 837,-1.355634713,0.0731675953|C,-1.2993018724,1.3554031855,0.074032627 8|C,-2.1999204131,0.6982405191,-0.7633783505|H,-2.7763693084,-1.254891 9696,-1.5163575354|H,-2.7772157865,1.2545375558,-1.5157983034|C,0.4152 087405,-0.705111389,-1.0880758563|H,0.0927674477,-1.3470639113,-1.9112 958787|C,0.4149707454,0.7049386377,-1.0887063944|H,0.0905782765,1.3462 930118,-1.9115754282|H,-1.1362988872,2.4412618831,-0.0223521839|H,-1.1 354679821,-2.4415201405,-0.0233497449|C,-0.9499822263,0.7607077246,1.3 944725362|H,0.0471595205,1.1454112249,1.7425865382|H,-1.7087638946,1.1 303163201,2.1400354132|C,-0.9500059544,-0.7613499893,1.3942149486|H,0. 0468154282,-1.1461267935,1.7431193336|H,-1.709527089,-1.1312350617,2.1 388794128|C,1.5107404143,-1.1391353026,-0.1790282009|C,1.5100431722,1. 1404950344,-0.1801480223|O,2.1399183831,0.0010916503,0.3604135424|O,1. 9570054054,-2.217811638,0.1773492586|O,1.9557749924,2.2197091072,0.175 2802768||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504197|RMSD=5.222e- 009|RMSF=2.878e-005|Dipole=-2.0425061,-0.0010884,-0.7877571|PG=C01 [X( C10H10O3)]||@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 17:16:40 2014. 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=2,116=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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1995768986,-0.6985036458,-0.7636207445 C,0,-1.2982660837,-1.355634713,0.0731675953 C,0,-1.2993018724,1.3554031855,0.0740326278 C,0,-2.1999204131,0.6982405191,-0.7633783505 H,0,-2.7763693084,-1.2548919696,-1.5163575354 H,0,-2.7772157865,1.2545375558,-1.5157983034 C,0,0.4152087405,-0.705111389,-1.0880758563 H,0,0.0927674477,-1.3470639113,-1.9112958787 C,0,0.4149707454,0.7049386377,-1.0887063944 H,0,0.0905782765,1.3462930118,-1.9115754282 H,0,-1.1362988872,2.4412618831,-0.0223521839 H,0,-1.1354679821,-2.4415201405,-0.0233497449 C,0,-0.9499822263,0.7607077246,1.3944725362 H,0,0.0471595205,1.1454112249,1.7425865382 H,0,-1.7087638946,1.1303163201,2.1400354132 C,0,-0.9500059544,-0.7613499893,1.3942149486 H,0,0.0468154282,-1.1461267935,1.7431193336 H,0,-1.709527089,-1.1312350617,2.1388794128 C,0,1.5107404143,-1.1391353026,-0.1790282009 C,0,1.5100431722,1.1404950344,-0.1801480223 O,0,2.1399183831,0.0010916503,0.3604135424 O,0,1.9570054054,-2.217811638,0.1773492586 O,0,1.9557749924,2.2197091072,0.1752802768 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3967 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1697 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1023 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4898 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1711 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4897 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4101 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4883 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4881 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.124 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1262 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5221 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.124 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1261 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4097 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1196 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7607 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.4 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 92.7504 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.4761 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.6844 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 97.5773 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 99.8093 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.8544 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 92.7028 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.4838 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.712 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 97.5591 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 99.7847 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.8551 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1153 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3958 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7751 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 89.6582 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.4531 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 99.6123 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 125.9559 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 120.405 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 106.9794 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.427 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 89.6016 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 99.5771 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 125.9733 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 106.9957 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 120.4326 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.2365 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.3257 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 113.5186 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.2812 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.0181 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.166 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 113.5185 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.2423 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.3171 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.0142 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.1686 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.2855 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 109.0514 calculate D2E/DX2 analytically ! ! A44 A(7,19,22) 134.8481 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 116.1004 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 109.0482 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 134.8579 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 116.0937 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.9161 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -68.5503 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0046 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.3771 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 101.768 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3138 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.3045 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0252 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3702 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3798 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0155 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -68.5213 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 59.3314 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 170.6606 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 52.719 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.4283 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -68.0991 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 170.7179 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -61.4294 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 49.8998 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.9102 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.8496 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.8063 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 65.9841 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -57.9554 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -173.2995 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.4278 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.4883 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.8558 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 68.5551 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -101.8022 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 168.9603 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.3971 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.3202 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.3224 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -59.4062 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 68.4368 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -170.7311 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.3569 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -52.8 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 68.032 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 61.3681 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -170.7888 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -49.9567 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.7683 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.8909 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.8282 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 57.9379 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 173.2787 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -66.0022 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.4717 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.869 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.4118 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0386 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -102.6019 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 106.1965 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 102.767 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.1265 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -151.0751 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -106.1628 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 151.1967 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0049 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -111.1128 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,22) 69.0221 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) 153.5875 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,22) -26.2777 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) 0.5888 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,22) -179.2764 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,21) 111.0837 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) -69.0549 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) -0.5804 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) 179.281 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,21) -153.6985 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) 26.1629 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0481 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 124.1115 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -119.6194 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -124.0107 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0527 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.3218 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 119.7247 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.2119 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0572 calculate D2E/DX2 analytically ! ! D83 D(7,19,21,20) -0.9518 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) 178.9417 calculate D2E/DX2 analytically ! ! D85 D(9,20,21,19) 0.9487 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) -178.9419 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 -2.199577 -0.698504 -0.763621 2 6 0 -1.298266 -1.355635 0.073168 3 6 0 -1.299302 1.355403 0.074033 4 6 0 -2.199920 0.698241 -0.763378 5 1 0 -2.776369 -1.254892 -1.516358 6 1 0 -2.777216 1.254538 -1.515798 7 6 0 0.415209 -0.705111 -1.088076 8 1 0 0.092767 -1.347064 -1.911296 9 6 0 0.414971 0.704939 -1.088706 10 1 0 0.090578 1.346293 -1.911575 11 1 0 -1.136299 2.441262 -0.022352 12 1 0 -1.135468 -2.441520 -0.023350 13 6 0 -0.949982 0.760708 1.394473 14 1 0 0.047160 1.145411 1.742587 15 1 0 -1.708764 1.130316 2.140035 16 6 0 -0.950006 -0.761350 1.394215 17 1 0 0.046815 -1.146127 1.743119 18 1 0 -1.709527 -1.131235 2.138879 19 6 0 1.510740 -1.139135 -0.179028 20 6 0 1.510043 1.140495 -0.180148 21 8 0 2.139918 0.001092 0.360414 22 8 0 1.957005 -2.217812 0.177349 23 8 0 1.955775 2.219709 0.175280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394416 0.000000 3 C 2.393886 2.711038 0.000000 4 C 1.396744 2.393991 1.394358 0.000000 5 H 1.099486 2.172908 3.394806 2.171174 0.000000 6 H 2.171131 3.394864 2.173008 1.099487 2.509430 7 C 2.634847 2.169715 2.921603 2.985586 3.266780 8 H 2.644358 2.423457 3.630801 3.279848 2.897657 9 C 2.985162 2.920804 2.171128 2.635060 3.769413 10 H 3.277774 3.628844 2.423735 2.642861 3.891240 11 H 3.396788 3.801550 1.102247 2.172219 4.310851 12 H 2.172196 1.102255 3.801704 3.396881 2.515893 13 C 2.889317 2.519137 1.489714 2.494508 3.983875 14 H 3.837828 3.294292 2.154328 3.395466 4.935027 15 H 3.466511 3.258896 2.118181 2.976195 4.494242 16 C 2.494320 1.489841 2.519034 2.889273 3.471400 17 H 3.395643 2.154501 3.294774 3.838234 4.313513 18 H 2.975216 2.118173 3.258105 3.465626 3.809751 19 C 3.781846 2.828603 3.766046 4.181677 4.492345 20 C 4.181344 3.765824 2.828995 3.781478 5.088877 21 O 4.536971 3.707334 3.707345 4.536863 5.410143 22 O 4.524478 3.369124 4.835502 5.164142 5.118661 23 O 5.163763 4.835524 3.369392 4.523909 6.109638 6 7 8 9 10 6 H 0.000000 7 C 3.770245 0.000000 8 H 3.893784 1.092594 0.000000 9 C 3.267189 1.410050 2.234096 0.000000 10 H 2.896429 2.234233 2.693358 1.092556 0.000000 11 H 2.516208 3.666416 4.407962 2.560931 2.504665 12 H 4.310868 2.559952 2.504144 3.665931 4.406372 13 C 3.471646 3.189893 4.056862 2.834146 3.515058 14 H 4.313476 3.401844 4.423276 2.888862 3.659937 15 H 3.810793 4.277938 5.078997 3.887926 4.438449 16 C 3.983802 2.833503 3.515230 3.190308 4.056257 17 H 4.935472 2.888923 3.660224 3.403119 4.423897 18 H 4.493166 3.887071 4.438329 4.278123 5.077865 19 C 5.089518 1.488265 2.248251 2.329986 3.346033 20 C 4.491944 2.330077 3.345668 1.488076 2.248349 21 O 5.410130 2.360396 3.342007 2.360253 3.342349 22 O 6.110385 2.503338 2.931898 3.538819 4.533211 23 O 5.117861 3.538925 4.532821 2.503252 2.932027 11 12 13 14 15 11 H 0.000000 12 H 4.882782 0.000000 13 C 2.205985 3.506977 0.000000 14 H 2.488938 4.169318 1.124043 0.000000 15 H 2.592723 4.215082 1.126155 1.800406 0.000000 16 C 3.506863 2.206096 1.522058 2.179780 2.170337 17 H 4.169653 2.489227 2.179720 2.291538 2.902033 18 H 4.214528 2.592610 2.170368 2.902777 2.261552 19 C 4.455402 2.953449 3.484317 3.324729 4.570960 20 C 2.952968 4.455799 2.945402 2.415980 3.967880 21 O 4.102992 4.103874 3.345711 2.756721 4.388002 22 O 5.596014 3.107043 4.336305 4.172379 5.338536 23 O 3.106294 5.596632 3.472541 2.693210 4.298358 16 17 18 19 20 16 C 0.000000 17 H 1.124029 0.000000 18 H 1.126149 1.800441 0.000000 19 C 2.945011 2.416149 3.967730 0.000000 20 C 3.485323 3.326955 4.572120 2.279631 0.000000 21 O 3.346296 2.758453 4.389002 1.409603 1.409677 22 O 3.471708 2.692391 4.297873 1.220533 3.406729 23 O 4.337750 4.175057 5.340317 3.406674 1.220536 21 22 23 21 O 0.000000 22 O 2.233943 0.000000 23 O 2.233931 4.437521 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306613 0.697694 -0.663987 2 6 0 1.370617 1.355464 0.133288 3 6 0 1.370722 -1.355574 0.135319 4 6 0 2.306486 -0.699050 -0.663152 5 1 0 2.915198 1.253581 -1.391644 6 1 0 2.915193 -1.255848 -1.390010 7 6 0 -0.291935 0.704978 -1.099777 8 1 0 0.065568 1.346478 -1.908747 9 6 0 -0.292135 -0.705072 -1.099813 10 1 0 0.066879 -1.346880 -1.907818 11 1 0 1.211624 -2.441423 0.032513 12 1 0 1.212446 2.441359 0.029459 13 6 0 0.965546 -0.760205 1.439396 14 1 0 -0.045675 -1.144449 1.744783 15 1 0 1.691685 -1.129731 2.216825 16 6 0 0.966082 0.761853 1.438509 17 1 0 -0.044599 1.147089 1.744381 18 1 0 1.693242 1.131820 2.214767 19 6 0 -1.425133 1.139732 -0.238508 20 6 0 -1.425140 -1.139899 -0.238653 21 8 0 -2.077142 -0.000068 0.274054 22 8 0 -1.885850 2.218699 0.098047 23 8 0 -1.885995 -2.218822 0.097869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200737 0.8808695 0.6754308 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 470.5616043820 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 Computational\Diels Alder\Gaussian Stuff\exo_struct_TSGuess1.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) = -0.504196627815E-01 A.U. after 2 cycles NFock= 1 Conv=0.98D-09 -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=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.48D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.62D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.81D-08 Max=5.31D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.61D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.57D-09 Max=1.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55557 -1.45665 -1.44457 -1.36911 -1.23240 Alpha occ. eigenvalues -- -1.19013 -1.18107 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83225 -0.81030 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63203 -0.59050 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54825 -0.54275 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03386 0.05260 0.06311 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13833 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15451 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148909 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080765 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080588 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149040 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859937 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859899 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.204886 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829432 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205529 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829359 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861880 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861902 13 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 4.151523 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892512 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897064 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151501 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892522 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897109 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677335 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677246 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264551 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263244 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263266 Mulliken charges: 1 1 C -0.148909 2 C -0.080765 3 C -0.080588 4 C -0.149040 5 H 0.140063 6 H 0.140101 7 C -0.204886 8 H 0.170568 9 C -0.205529 10 H 0.170641 11 H 0.138120 12 H 0.138098 13 C -0.151523 14 H 0.107488 15 H 0.102936 16 C -0.151501 17 H 0.107478 18 H 0.102891 19 C 0.322665 20 C 0.322754 21 O -0.264551 22 O -0.263244 23 O -0.263266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008846 2 C 0.057333 3 C 0.057532 4 C -0.008940 7 C -0.034318 9 C -0.034888 13 C 0.058902 16 C 0.058868 19 C 0.322665 20 C 0.322754 21 O -0.264551 22 O -0.263244 23 O -0.263266 APT charges: 1 1 C -0.156723 2 C -0.120180 3 C -0.118645 4 C -0.157483 5 H 0.140647 6 H 0.140675 7 C -0.134905 8 H 0.094298 9 C -0.137219 10 H 0.094531 11 H 0.098290 12 H 0.098422 13 C -0.063370 14 H 0.057118 15 H 0.058214 16 C -0.062990 17 H 0.057092 18 H 0.058115 19 C 1.154528 20 C 1.155428 21 O -0.819594 22 O -0.718049 23 O -0.718217 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016076 2 C -0.021759 3 C -0.020355 4 C -0.016807 7 C -0.040607 9 C -0.042688 13 C 0.051962 16 C 0.052216 19 C 1.154528 20 C 1.155428 21 O -0.819594 22 O -0.718049 23 O -0.718217 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2723 Y= 0.0003 Z= -1.7788 Tot= 5.5643 N-N= 4.705616043820D+02 E-N=-8.432747527993D+02 KE=-4.715054144492D+01 Exact polarizability: 112.807 0.014 122.737 -7.070 -0.020 70.269 Approx polarizability: 87.609 0.021 117.865 -8.110 -0.024 51.680 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 --- -812.2629 -2.4435 -1.0307 -0.3598 -0.0046 0.7221 Low frequencies --- 1.4654 60.8666 123.8637 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3333022 16.5270834 8.9820135 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 -- -812.2629 60.8665 123.8637 Red. masses -- 7.0430 4.4891 7.1641 Frc consts -- 2.7378 0.0098 0.0648 IR Inten -- 96.9211 0.5528 0.0411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 2 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 3 6 0.32 -0.07 0.16 -0.10 0.04 0.12 0.15 0.06 0.03 4 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 5 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 6 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 7 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 8 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 9 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 10 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 11 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 12 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 13 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 14 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 15 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 16 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 17 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 18 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 19 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 21 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.2321 167.5040 218.8892 Red. masses -- 8.3693 14.3934 4.4383 Frc consts -- 0.0956 0.2379 0.1253 IR Inten -- 4.1516 0.3651 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 4 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 5 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 6 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 7 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 8 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 9 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 10 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 11 1 0.18 -0.01 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 12 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 13 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 14 1 0.24 0.01 0.05 -0.10 0.00 0.01 -0.22 0.20 -0.16 15 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 16 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 17 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 18 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 19 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 21 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 22 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 23 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 7 8 9 A A A Frequencies -- 234.8327 257.8897 359.4705 Red. masses -- 3.8327 1.9102 3.0033 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3502 0.1315 2.8075 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 2 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 3 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 4 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 5 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 6 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 0.00 0.24 7 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 8 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 9 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 10 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 11 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 12 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 13 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 14 1 -0.15 -0.01 -0.27 0.27 -0.11 0.29 0.20 0.00 0.24 15 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 16 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 17 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.28 0.20 0.00 0.24 18 1 -0.23 -0.01 -0.05 -0.41 0.21 0.14 0.33 0.01 -0.12 19 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 20 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 21 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 22 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 23 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6357 446.5323 500.8226 Red. masses -- 11.0310 7.0403 2.1242 Frc consts -- 0.9918 0.8271 0.3139 IR Inten -- 19.5807 0.0303 0.0486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 0.04 0.00 0.06 0.13 0.02 0.13 2 6 0.04 0.01 0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 3 6 0.04 -0.01 0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 4 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 -0.13 0.02 -0.13 5 1 -0.15 0.00 -0.13 0.14 0.04 0.18 0.42 0.06 0.40 6 1 -0.15 0.00 -0.14 -0.14 0.04 -0.18 -0.42 0.06 -0.40 7 6 0.16 0.02 -0.10 0.21 0.02 0.29 0.00 -0.01 -0.04 8 1 0.20 -0.02 -0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 9 6 0.16 -0.02 -0.10 -0.21 0.02 -0.29 0.00 -0.01 0.04 10 1 0.20 0.02 -0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 11 1 0.12 -0.03 0.10 0.02 0.01 0.05 0.10 -0.03 0.09 12 1 0.12 0.03 0.10 -0.02 0.01 -0.05 -0.10 -0.03 -0.08 13 6 -0.03 0.00 0.02 0.05 0.07 0.00 -0.02 0.00 0.02 14 1 -0.06 0.01 -0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 15 1 -0.10 -0.01 0.08 0.04 0.14 0.04 -0.17 -0.01 0.16 16 6 -0.03 0.00 0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 17 1 -0.06 -0.01 -0.05 -0.05 0.03 0.05 0.08 0.04 0.11 18 1 -0.10 0.01 0.08 -0.04 0.14 -0.04 0.17 -0.01 -0.16 19 6 0.13 0.01 -0.12 0.14 -0.07 0.26 -0.01 0.02 -0.04 20 6 0.13 -0.01 -0.12 -0.14 -0.07 -0.26 0.01 0.02 0.04 21 8 0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 0.02 0.00 22 8 -0.31 -0.28 0.25 0.02 0.01 -0.15 -0.02 -0.01 0.03 23 8 -0.31 0.28 0.25 -0.02 0.01 0.15 0.02 -0.01 -0.03 13 14 15 A A A Frequencies -- 554.9097 581.9271 601.5015 Red. masses -- 6.2289 5.5742 5.5640 Frc consts -- 1.1301 1.1122 1.1861 IR Inten -- 17.4715 0.4684 1.3390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 -0.14 0.02 0.16 2 6 -0.01 -0.01 0.03 0.10 0.07 -0.12 -0.03 0.31 -0.04 3 6 0.01 0.00 -0.03 -0.10 0.07 0.12 -0.03 -0.31 -0.04 4 6 0.05 -0.02 0.00 -0.12 0.18 0.16 -0.14 -0.02 0.16 5 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 0.03 -0.19 0.13 6 1 0.15 0.00 0.08 -0.19 0.03 0.21 0.03 0.19 0.13 7 6 0.19 -0.14 -0.01 0.05 -0.01 0.02 0.04 -0.01 0.04 8 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 0.03 0.00 0.04 9 6 -0.19 -0.14 0.01 -0.05 -0.01 -0.02 0.04 0.01 0.04 10 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 0.03 0.00 0.04 11 1 0.01 -0.01 0.02 0.01 0.07 -0.10 -0.03 -0.30 -0.06 12 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 -0.03 0.30 -0.06 13 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 0.05 -0.03 -0.18 14 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 0.12 0.02 0.08 15 1 0.05 0.05 -0.07 0.01 -0.14 0.19 0.22 0.13 -0.24 16 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 0.05 0.03 -0.18 17 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 0.12 -0.02 0.08 18 1 -0.05 0.05 0.08 -0.01 -0.14 -0.19 0.22 -0.13 -0.24 19 6 0.23 0.13 -0.06 0.07 0.01 0.03 0.09 0.00 0.09 20 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 0.09 0.00 0.09 21 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 -0.07 22 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 23 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 -0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 674.2571 698.1056 734.5083 Red. masses -- 6.7836 12.1761 6.0654 Frc consts -- 1.8170 3.4962 1.9280 IR Inten -- 9.2682 0.8727 4.8151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 0.01 2 6 0.02 0.13 0.02 0.01 -0.02 0.00 0.04 0.00 0.02 3 6 0.02 -0.13 0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 4 6 -0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 5 1 0.07 -0.06 0.07 0.02 0.01 0.01 0.03 0.00 0.03 6 1 0.06 0.06 0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 7 6 0.05 0.03 0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 8 1 0.29 -0.08 0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 9 6 0.05 -0.03 0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 10 1 0.29 0.08 0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 11 1 0.23 -0.17 0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 12 1 0.23 0.17 0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 13 6 0.06 -0.01 -0.04 0.00 0.00 0.01 0.01 0.00 -0.01 14 1 -0.02 0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 15 1 -0.05 -0.02 0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 16 6 0.06 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.01 17 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 18 1 -0.05 0.02 0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 19 6 -0.27 0.03 -0.33 0.05 0.39 0.04 0.09 0.06 0.30 20 6 -0.27 -0.03 -0.33 0.05 -0.39 0.04 -0.09 0.06 -0.30 21 8 0.13 0.00 0.16 0.31 0.00 -0.27 0.00 0.03 0.00 22 8 0.05 0.05 0.08 -0.13 0.38 0.07 -0.09 0.11 -0.02 23 8 0.05 -0.05 0.08 -0.13 -0.37 0.07 0.09 0.11 0.02 19 20 21 A A A Frequencies -- 771.5680 802.2859 819.7532 Red. masses -- 5.8247 1.1454 1.2139 Frc consts -- 2.0430 0.4344 0.4806 IR Inten -- 7.5787 72.0626 0.3750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 2 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 3 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 4 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 5 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.03 -0.04 6 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.03 -0.04 7 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 8 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 9 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 10 1 0.23 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 11 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 12 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 13 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 14 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 15 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 16 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 17 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 18 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 19 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 20 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5648 891.8928 971.0663 Red. masses -- 1.5085 1.1532 1.4856 Frc consts -- 0.6845 0.5405 0.8254 IR Inten -- 1.2810 13.6523 1.0104 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 0.03 -0.09 2 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 -0.01 -0.05 -0.01 3 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 0.01 -0.05 0.01 4 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 0.03 0.09 5 1 -0.05 0.01 -0.15 0.29 0.06 0.28 0.25 0.03 0.13 6 1 0.05 0.01 0.15 0.29 -0.06 0.28 -0.25 0.03 -0.13 7 6 0.00 0.04 -0.02 0.00 -0.02 0.01 0.06 0.01 0.02 8 1 0.02 0.07 0.02 0.38 0.09 0.28 -0.40 -0.16 -0.32 9 6 0.00 0.04 0.02 0.00 0.02 0.01 -0.06 0.01 -0.02 10 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 0.41 -0.16 0.33 11 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 -0.17 -0.01 -0.14 12 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 0.18 -0.01 0.15 13 6 -0.03 0.02 -0.06 0.02 0.01 0.00 -0.02 0.02 -0.07 14 1 0.03 0.03 0.11 -0.04 0.08 -0.07 0.02 0.02 0.05 15 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 0.11 0.00 -0.19 16 6 0.03 0.02 0.06 0.02 -0.01 0.00 0.02 0.02 0.07 17 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 -0.02 0.02 -0.05 18 1 -0.14 0.03 0.19 -0.06 0.09 0.02 -0.11 0.00 0.18 19 6 0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 20 6 -0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.7461 984.8438 996.8316 Red. masses -- 1.3221 1.4608 2.0541 Frc consts -- 0.7432 0.8348 1.2026 IR Inten -- 0.0528 2.7366 0.1081 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 2 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 3 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 4 6 0.02 0.00 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 5 1 -0.21 0.00 -0.14 0.41 0.04 0.39 0.02 -0.11 0.11 6 1 -0.20 0.00 -0.13 -0.41 0.04 -0.39 -0.01 -0.11 -0.11 7 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 8 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 9 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 10 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.28 -0.11 0.22 11 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.28 12 1 0.36 0.06 0.27 -0.15 -0.03 -0.07 -0.34 0.05 -0.29 13 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 14 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 15 1 -0.03 -0.15 -0.06 0.03 0.00 -0.04 0.08 -0.14 -0.13 16 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 17 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 18 1 -0.03 0.15 -0.07 -0.03 0.01 0.04 -0.08 -0.14 0.13 19 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 20 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 21 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1360 1063.8584 1068.9830 Red. masses -- 1.6383 2.0737 2.1177 Frc consts -- 1.0828 1.3828 1.4258 IR Inten -- 0.0550 1.9116 19.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 2 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 3 6 -0.06 0.03 -0.03 0.01 0.07 0.07 0.01 -0.02 0.00 4 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 5 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 6 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 7 6 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 8 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 9 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 10 1 0.22 0.03 0.04 -0.12 0.18 -0.15 0.46 0.38 -0.23 11 1 0.17 -0.03 0.16 -0.30 0.08 0.41 -0.06 0.00 -0.06 12 1 -0.16 -0.03 -0.17 -0.31 -0.08 0.41 0.06 0.00 0.06 13 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 14 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 15 1 -0.21 -0.05 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 16 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 17 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 18 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.04 0.02 19 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 20 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 21 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1096.0042 1099.6131 1101.8072 Red. masses -- 1.1725 5.1543 1.6997 Frc consts -- 0.8298 3.6719 1.2157 IR Inten -- 3.2167 2.8569 9.3849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 2 6 0.01 0.01 0.02 0.01 0.02 0.02 0.06 -0.08 0.08 3 6 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 4 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 5 1 0.01 0.00 0.01 0.02 0.03 0.02 -0.15 0.36 0.20 6 1 0.01 0.00 0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 7 6 0.05 0.03 -0.03 0.23 0.01 -0.20 0.04 0.02 0.01 8 1 -0.32 0.56 0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 9 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 -0.03 0.02 -0.01 10 1 -0.32 -0.56 0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 11 1 -0.13 0.01 0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 12 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 13 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 0.01 0.10 14 1 0.02 -0.03 -0.03 0.01 0.00 -0.01 -0.07 0.26 0.11 15 1 -0.01 0.11 0.05 0.00 0.10 0.04 -0.12 0.17 0.27 16 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 17 1 0.02 0.03 -0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 18 1 -0.01 -0.11 0.05 0.00 -0.10 0.04 0.12 0.17 -0.27 19 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 20 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 21 8 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 22 8 -0.01 0.03 0.01 -0.06 0.13 0.04 0.00 0.01 0.00 23 8 -0.01 -0.03 0.01 -0.07 -0.13 0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6123 1167.5030 1182.3527 Red. masses -- 1.1601 1.1565 1.2252 Frc consts -- 0.9207 0.9287 1.0092 IR Inten -- 1.3511 3.2347 0.6758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 2 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 3 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 4 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 5 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 6 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 7 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 8 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 10 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 11 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 12 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.06 -0.39 13 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 14 1 0.09 -0.35 -0.30 0.07 -0.41 -0.07 -0.02 0.08 -0.01 15 1 -0.09 0.39 0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 16 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 17 1 0.09 0.35 -0.29 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 18 1 -0.09 -0.38 0.29 0.02 0.51 -0.18 0.05 0.10 -0.12 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.7029 1203.0718 1208.2592 Red. masses -- 1.4811 1.5012 2.0209 Frc consts -- 1.2539 1.2801 1.7383 IR Inten -- 92.6000 0.8640 162.1915 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 0.01 -0.01 -0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 3 6 -0.01 -0.01 0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 4 6 0.00 0.02 0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 5 1 -0.11 0.27 0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 6 1 0.11 0.27 -0.09 -0.21 -0.55 0.10 0.10 0.25 -0.09 7 6 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 8 1 -0.11 0.12 0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 9 6 0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 10 1 0.11 0.12 -0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 11 1 -0.31 -0.01 0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.42 12 1 0.31 -0.01 -0.47 -0.11 0.10 0.21 0.25 -0.01 -0.42 13 6 -0.01 -0.01 -0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 14 1 0.03 -0.18 -0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 15 1 0.01 -0.04 -0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 16 6 0.01 -0.01 0.01 0.00 0.04 0.03 0.01 -0.01 0.01 17 1 -0.03 -0.18 0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 18 1 -0.01 -0.04 0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 19 6 0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 20 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 21 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 23 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7774 1304.0275 1335.8941 Red. masses -- 1.1071 2.6343 1.3208 Frc consts -- 1.0075 2.6393 1.3888 IR Inten -- 3.1942 0.0538 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 2 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 3 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 4 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 5 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 6 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 7 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 8 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 9 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 10 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 11 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 12 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 13 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 14 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 15 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 16 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 17 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 18 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 19 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5334 1401.5683 1409.4712 Red. masses -- 8.1495 1.1167 3.4990 Frc consts -- 9.2976 1.2924 4.0955 IR Inten -- 220.3423 5.3900 1.5409 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 2 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 3 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 4 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 5 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 6 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 7 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 9 6 -0.12 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 11 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 12 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 13 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 14 1 -0.06 0.04 -0.13 0.23 -0.24 0.40 0.05 -0.27 -0.27 15 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.08 -0.18 -0.19 16 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 17 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 18 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.08 0.18 -0.19 19 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.2217 1442.3748 1470.8728 Red. masses -- 1.1215 2.2871 6.0548 Frc consts -- 1.3234 2.8034 7.7179 IR Inten -- 3.2288 2.8749 95.8043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 2 6 0.00 -0.01 0.00 -0.02 -0.07 0.08 -0.02 0.06 0.18 3 6 0.00 0.01 0.00 0.02 -0.08 -0.08 -0.02 -0.06 0.18 4 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 5 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 6 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 8 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 10 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 11 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 12 1 0.00 -0.01 -0.01 0.05 -0.07 -0.03 -0.13 0.01 -0.11 13 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 14 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 15 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 16 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 17 1 0.23 0.24 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 18 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 19 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 21 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1499 1665.7822 1691.7356 Red. masses -- 4.5787 9.5874 8.3905 Frc consts -- 6.4324 15.6743 14.1483 IR Inten -- 1.8888 14.3034 17.1419 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 2 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 3 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 4 6 0.09 -0.24 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 5 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 6 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 7 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 8 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 9 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 10 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 11 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 12 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 13 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 14 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 15 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 16 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 17 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 18 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6700 2176.0420 2980.7329 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1413 35.9081 5.6899 IR Inten -- 632.3105 202.3919 0.0424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 8 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 9 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 10 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 12 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 14 1 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.40 -0.16 0.14 15 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 0.18 -0.38 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 17 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.40 -0.16 -0.14 18 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 0.18 0.38 19 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 20 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4111 3071.9163 3073.1585 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8260 5.8519 IR Inten -- 17.1037 11.7066 4.7106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 14 1 0.38 0.16 -0.13 0.51 0.18 -0.14 0.48 0.17 -0.13 15 1 0.34 -0.19 0.39 -0.31 0.14 -0.30 -0.30 0.14 -0.30 16 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 17 1 0.38 -0.16 -0.14 0.49 -0.18 -0.13 -0.50 0.18 0.14 18 1 0.34 0.19 0.39 -0.29 -0.13 -0.29 0.31 0.14 0.31 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1882 3166.3566 3186.6633 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3680 6.4458 IR Inten -- 57.7047 4.6803 32.5282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 2 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.03 0.04 5 1 -0.06 -0.06 0.07 0.08 0.07 -0.10 -0.39 -0.35 0.46 6 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 0.39 -0.35 -0.46 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.10 0.68 0.07 0.10 0.69 0.07 -0.02 -0.11 -0.01 12 1 -0.10 0.69 -0.07 0.10 -0.67 0.07 0.02 -0.11 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 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 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8627 3224.5322 3230.6414 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6198 6.6848 IR Inten -- 59.2708 46.2926 82.8079 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 6 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 8 1 0.01 0.02 -0.02 -0.24 -0.42 0.53 -0.23 -0.40 0.51 9 6 0.00 0.00 0.00 -0.02 0.03 0.04 0.02 -0.04 -0.04 10 1 0.01 -0.02 -0.02 0.23 -0.41 -0.51 -0.24 0.42 0.53 11 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 12 1 0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 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 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.206742048.817972671.98536 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22007 0.88087 0.67543 1 imaginary frequencies ignored. Zero-point vibrational energy 486508.0 (Joules/Mol) 116.27821 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.57 178.21 200.32 241.00 314.93 (Kelvin) 337.87 371.05 517.20 562.04 642.46 720.57 798.39 837.26 865.43 970.10 1004.42 1056.79 1110.11 1154.31 1179.44 1262.62 1283.23 1397.15 1405.32 1416.97 1434.22 1523.86 1530.65 1538.03 1576.90 1582.10 1585.25 1669.86 1679.77 1701.14 1724.66 1730.95 1738.41 1788.08 1876.20 1922.05 2002.10 2016.54 2027.91 2036.19 2075.25 2116.26 2221.68 2396.69 2434.03 3019.51 3130.84 4288.60 4321.23 4419.80 4421.58 4553.99 4555.68 4584.89 4599.57 4639.38 4648.17 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.304 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.395 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.369 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164927D-68 -68.782709 -158.378040 Total V=0 0.281648D+17 16.449706 37.876848 Vib (Bot) 0.173359D-82 -82.761054 -190.564369 Vib (Bot) 1 0.339237D+01 0.530504 1.221530 Vib (Bot) 2 0.164836D+01 0.217052 0.499780 Vib (Bot) 3 0.146071D+01 0.164564 0.378923 Vib (Bot) 4 0.120409D+01 0.080657 0.185720 Vib (Bot) 5 0.904091D+00 -0.043788 -0.100826 Vib (Bot) 6 0.836929D+00 -0.077311 -0.178016 Vib (Bot) 7 0.753937D+00 -0.122665 -0.282446 Vib (Bot) 8 0.510070D+00 -0.292370 -0.673207 Vib (Bot) 9 0.459378D+00 -0.337830 -0.777882 Vib (Bot) 10 0.385121D+00 -0.414403 -0.954198 Vib (Bot) 11 0.327927D+00 -0.484223 -1.114965 Vib (Bot) 12 0.281473D+00 -0.550563 -1.267719 Vib (Bot) 13 0.261352D+00 -0.582774 -1.341886 Vib (Bot) 14 0.247862D+00 -0.605791 -1.394885 Vib (V=0) 0.296047D+03 2.471361 5.690519 Vib (V=0) 1 0.392902D+01 0.594284 1.368391 Vib (V=0) 2 0.222252D+01 0.346846 0.798643 Vib (V=0) 3 0.204392D+01 0.310463 0.714867 Vib (V=0) 4 0.180377D+01 0.256182 0.589880 Vib (V=0) 5 0.153314D+01 0.185582 0.427318 Vib (V=0) 6 0.147491D+01 0.168766 0.388597 Vib (V=0) 7 0.140467D+01 0.147573 0.339800 Vib (V=0) 8 0.121426D+01 0.084313 0.194137 Vib (V=0) 9 0.117899D+01 0.071510 0.164659 Vib (V=0) 10 0.113112D+01 0.053510 0.123212 Vib (V=0) 11 0.109794D+01 0.040580 0.093439 Vib (V=0) 12 0.107378D+01 0.030917 0.071188 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024512 0.056441 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101866D+07 6.008030 13.833999 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001963 -0.000023589 -0.000012581 2 6 -0.000021439 0.000027687 0.000052588 3 6 0.000017654 0.000006219 -0.000061646 4 6 -0.000041185 -0.000001004 0.000073439 5 1 0.000001739 0.000008309 -0.000010604 6 1 0.000024426 0.000003175 -0.000010595 7 6 0.000067234 -0.000068274 -0.000042625 8 1 -0.000023265 -0.000027261 0.000019247 9 6 -0.000064975 0.000087626 -0.000010499 10 1 0.000022973 0.000020918 -0.000001602 11 1 -0.000002406 -0.000000338 -0.000005240 12 1 0.000018386 0.000006919 -0.000005228 13 6 0.000018938 -0.000005148 0.000003414 14 1 -0.000005347 0.000004947 0.000010593 15 1 -0.000012294 -0.000007629 -0.000008648 16 6 0.000025936 -0.000028348 -0.000033484 17 1 -0.000006512 -0.000011998 0.000004041 18 1 -0.000008096 0.000011731 -0.000003346 19 6 -0.000046293 -0.000015804 0.000046715 20 6 -0.000001951 0.000005845 0.000059533 21 8 0.000021124 0.000002783 -0.000032446 22 8 0.000011897 -0.000003059 -0.000016373 23 8 0.000005420 0.000006294 -0.000014652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087626 RMS 0.000028782 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084835 RMS 0.000011046 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 --- -0.06893 0.00192 0.00419 0.00812 0.00833 Eigenvalues --- 0.01158 0.01209 0.01267 0.01803 0.01814 Eigenvalues --- 0.02282 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03671 0.03786 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06277 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09242 0.11053 0.11086 0.11591 0.12013 Eigenvalues --- 0.13308 0.14381 0.16821 0.17317 0.25818 Eigenvalues --- 0.30818 0.31429 0.31612 0.32104 0.33626 Eigenvalues --- 0.34303 0.35234 0.35279 0.35700 0.36326 Eigenvalues --- 0.37294 0.38079 0.38880 0.39485 0.40229 Eigenvalues --- 0.40623 0.43481 0.50260 0.53253 0.60945 Eigenvalues --- 0.67511 1.17545 1.18485 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D58 D60 1 0.56897 0.56769 -0.14904 -0.13633 0.13616 R1 R7 R2 D3 D33 1 -0.13107 -0.13094 0.12991 -0.11404 0.11396 Angle between quadratic step and forces= 67.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049380 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63507 0.00001 0.00000 -0.00008 -0.00008 2.63499 R2 2.63946 0.00001 0.00000 0.00003 0.00003 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10017 0.00000 0.00000 0.00129 0.00129 4.10145 R5 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R6 2.81539 -0.00004 0.00000 -0.00015 -0.00015 2.81524 R7 2.63495 -0.00002 0.00000 0.00004 0.00004 2.63499 R8 4.10284 -0.00002 0.00000 -0.00138 -0.00138 4.10145 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81515 0.00001 0.00000 0.00009 0.00009 2.81524 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06470 0.00001 0.00000 -0.00003 -0.00003 2.06467 R13 2.66461 0.00008 0.00000 0.00011 0.00011 2.66472 R14 2.81241 -0.00001 0.00000 -0.00014 -0.00014 2.81227 R15 2.06463 0.00001 0.00000 0.00004 0.00004 2.06467 R16 2.81206 0.00002 0.00000 0.00022 0.00022 2.81227 R17 2.12413 0.00000 0.00000 -0.00005 -0.00005 2.12409 R18 2.12812 0.00000 0.00000 0.00002 0.00002 2.12815 R19 2.87627 0.00001 0.00000 0.00004 0.00004 2.87632 R20 2.12411 0.00000 0.00000 -0.00002 -0.00002 2.12409 R21 2.12811 0.00000 0.00000 0.00003 0.00003 2.12815 R22 2.66376 0.00002 0.00000 0.00006 0.00006 2.66382 R23 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66390 0.00001 0.00000 -0.00008 -0.00008 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06158 -0.00001 0.00000 -0.00006 -0.00006 2.06152 A2 2.10767 0.00001 0.00000 0.00012 0.00012 2.10780 A3 2.10138 -0.00001 0.00000 -0.00009 -0.00009 2.10129 A4 1.61880 0.00000 0.00000 -0.00028 -0.00028 1.61852 A5 2.10271 0.00000 0.00000 0.00011 0.00011 2.10281 A6 2.08889 0.00000 0.00000 0.00018 0.00018 2.08907 A7 1.70305 -0.00001 0.00000 -0.00041 -0.00041 1.70264 A8 1.74200 0.00001 0.00000 -0.00017 -0.00017 1.74184 A9 2.02204 0.00000 0.00000 0.00005 0.00005 2.02209 A10 1.61797 0.00001 0.00000 0.00055 0.00055 1.61852 A11 2.10284 0.00001 0.00000 -0.00003 -0.00003 2.10281 A12 2.08937 -0.00002 0.00000 -0.00030 -0.00030 2.08907 A13 1.70273 -0.00001 0.00000 -0.00009 -0.00009 1.70263 A14 1.74157 0.00000 0.00000 0.00026 0.00026 1.74184 A15 2.02205 0.00001 0.00000 0.00004 0.00004 2.02209 A16 2.06150 0.00001 0.00000 0.00002 0.00002 2.06152 A17 2.10130 0.00000 0.00000 -0.00002 -0.00002 2.10129 A18 2.10792 -0.00002 0.00000 -0.00013 -0.00013 2.10780 A19 1.56483 -0.00001 0.00000 -0.00060 -0.00060 1.56423 A20 1.87541 -0.00001 0.00000 -0.00025 -0.00025 1.87516 A21 1.73856 0.00000 0.00000 -0.00040 -0.00040 1.73816 A22 2.19834 0.00001 0.00000 0.00043 0.00043 2.19878 A23 2.10146 -0.00001 0.00000 0.00009 0.00009 2.10155 A24 1.86714 0.00000 0.00000 0.00012 0.00012 1.86726 A25 1.87496 -0.00001 0.00000 0.00021 0.00021 1.87516 A26 1.56384 0.00000 0.00000 0.00038 0.00038 1.56423 A27 1.73795 0.00001 0.00000 0.00021 0.00021 1.73816 A28 2.19865 0.00001 0.00000 0.00013 0.00013 2.19878 A29 1.86743 -0.00001 0.00000 -0.00017 -0.00017 1.86726 A30 2.10195 0.00000 0.00000 -0.00039 -0.00039 2.10155 A31 1.92399 0.00000 0.00000 0.00017 0.00017 1.92416 A32 1.87319 -0.00001 0.00000 -0.00019 -0.00019 1.87300 A33 1.98127 0.00000 0.00000 -0.00002 -0.00002 1.98125 A34 1.85496 0.00000 0.00000 0.00007 0.00007 1.85503 A35 1.92018 0.00000 0.00000 0.00013 0.00013 1.92031 A36 1.90531 -0.00001 0.00000 -0.00017 -0.00017 1.90514 A37 1.98127 0.00000 0.00000 -0.00002 -0.00002 1.98125 A38 1.92409 0.00000 0.00000 0.00006 0.00006 1.92416 A39 1.87304 0.00000 0.00000 -0.00004 -0.00004 1.87300 A40 1.92011 0.00001 0.00000 0.00020 0.00020 1.92031 A41 1.90535 -0.00001 0.00000 -0.00021 -0.00021 1.90514 A42 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A43 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A44 2.35354 0.00000 0.00000 0.00003 0.00003 2.35357 A45 2.02633 0.00000 0.00000 -0.00002 -0.00002 2.02631 A46 1.90325 -0.00001 0.00000 0.00005 0.00005 1.90330 A47 2.35371 -0.00001 0.00000 -0.00014 -0.00014 2.35357 A48 2.02622 0.00001 0.00000 0.00010 0.00010 2.02631 A49 1.88349 0.00002 0.00000 0.00002 0.00002 1.88351 D1 -1.19643 -0.00001 0.00000 0.00001 0.00001 -1.19642 D2 -2.94969 0.00000 0.00000 0.00064 0.00064 -2.94904 D3 0.59999 0.00000 0.00000 -0.00031 -0.00031 0.59968 D4 1.77619 -0.00001 0.00000 -0.00014 -0.00014 1.77605 D5 0.02293 0.00000 0.00000 0.00049 0.00049 0.02342 D6 -2.71058 0.00000 0.00000 -0.00047 -0.00047 -2.71104 D7 -0.00044 0.00001 0.00000 0.00044 0.00044 0.00000 D8 2.97352 0.00000 0.00000 -0.00040 -0.00040 2.97312 D9 -2.97369 0.00001 0.00000 0.00057 0.00057 -2.97312 D10 0.00027 -0.00001 0.00000 -0.00027 -0.00027 0.00000 D11 -1.19592 -0.00001 0.00000 0.00045 0.00045 -1.19547 D12 1.03553 0.00000 0.00000 0.00062 0.00062 1.03615 D13 2.97859 0.00000 0.00000 0.00051 0.00051 2.97910 D14 0.92012 -0.00001 0.00000 0.00045 0.00045 0.92058 D15 -3.13161 0.00000 0.00000 0.00063 0.00063 -3.13099 D16 -1.18855 0.00000 0.00000 0.00052 0.00052 -1.18804 D17 2.97959 -0.00001 0.00000 0.00036 0.00036 2.97995 D18 -1.07215 0.00000 0.00000 0.00053 0.00053 -1.07162 D19 0.87092 -0.00001 0.00000 0.00042 0.00042 0.87133 D20 -0.57439 0.00000 0.00000 0.00054 0.00054 -0.57385 D21 -2.73754 -0.00001 0.00000 0.00025 0.00025 -2.73730 D22 1.53251 -0.00001 0.00000 0.00023 0.00023 1.53274 D23 1.15164 0.00000 0.00000 0.00016 0.00016 1.15180 D24 -1.01151 0.00000 0.00000 -0.00013 -0.00013 -1.01165 D25 -3.02465 0.00000 0.00000 -0.00014 -0.00015 -3.02479 D26 2.95707 0.00000 0.00000 -0.00038 -0.00038 2.95669 D27 0.79392 -0.00001 0.00000 -0.00068 -0.00068 0.79324 D28 -1.21921 -0.00001 0.00000 -0.00069 -0.00069 -1.21991 D29 1.19651 0.00000 0.00000 -0.00009 -0.00009 1.19642 D30 -1.77678 0.00001 0.00000 0.00074 0.00074 -1.77605 D31 2.94891 0.00000 0.00000 0.00013 0.00013 2.94904 D32 -0.02438 0.00001 0.00000 0.00096 0.00096 -0.02342 D33 -0.59900 0.00000 0.00000 -0.00068 -0.00068 -0.59968 D34 2.71089 0.00001 0.00000 0.00015 0.00015 2.71104 D35 -1.03683 0.00000 0.00000 0.00068 0.00068 -1.03615 D36 1.19445 0.00002 0.00000 0.00102 0.00102 1.19547 D37 -2.97982 0.00001 0.00000 0.00071 0.00071 -2.97911 D38 3.13037 0.00000 0.00000 0.00062 0.00062 3.13099 D39 -0.92153 0.00001 0.00000 0.00096 0.00096 -0.92058 D40 1.18738 0.00001 0.00000 0.00065 0.00065 1.18803 D41 1.07108 -0.00001 0.00000 0.00054 0.00054 1.07162 D42 -2.98083 0.00000 0.00000 0.00088 0.00088 -2.97995 D43 -0.87191 0.00000 0.00000 0.00057 0.00057 -0.87134 D44 2.73612 0.00001 0.00000 0.00117 0.00117 2.73730 D45 -1.53399 0.00001 0.00000 0.00124 0.00124 -1.53274 D46 0.57296 0.00000 0.00000 0.00089 0.00089 0.57385 D47 1.01121 0.00000 0.00000 0.00044 0.00044 1.01165 D48 3.02428 0.00000 0.00000 0.00051 0.00051 3.02479 D49 -1.15196 -0.00001 0.00000 0.00015 0.00015 -1.15180 D50 -0.79363 0.00000 0.00000 0.00039 0.00039 -0.79324 D51 1.21944 0.00000 0.00000 0.00046 0.00046 1.21991 D52 -2.95679 0.00000 0.00000 0.00011 0.00011 -2.95669 D53 0.00067 0.00000 0.00000 -0.00067 -0.00067 0.00000 D54 -1.79074 0.00000 0.00000 -0.00141 -0.00141 -1.79216 D55 1.85348 0.00001 0.00000 -0.00042 -0.00042 1.85306 D56 1.79362 -0.00001 0.00000 -0.00147 -0.00147 1.79216 D57 0.00221 -0.00001 0.00000 -0.00221 -0.00221 0.00000 D58 -2.63676 -0.00001 0.00000 -0.00121 -0.00121 -2.63797 D59 -1.85289 0.00000 0.00000 -0.00017 -0.00017 -1.85306 D60 2.63888 0.00000 0.00000 -0.00091 -0.00091 2.63797 D61 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D62 -1.93928 -0.00001 0.00000 0.00004 0.00004 -1.93924 D63 1.20466 0.00001 0.00000 0.00061 0.00061 1.20527 D64 2.68061 0.00000 0.00000 0.00098 0.00098 2.68158 D65 -0.45863 0.00002 0.00000 0.00155 0.00155 -0.45709 D66 0.01028 -0.00001 0.00000 -0.00035 -0.00035 0.00992 D67 -3.12896 0.00000 0.00000 0.00021 0.00021 -3.12875 D68 1.93878 0.00000 0.00000 0.00047 0.00047 1.93924 D69 -1.20523 -0.00001 0.00000 -0.00004 -0.00004 -1.20527 D70 -0.01013 0.00001 0.00000 0.00021 0.00021 -0.00992 D71 3.12904 -0.00001 0.00000 -0.00029 -0.00029 3.12875 D72 -2.68254 0.00001 0.00000 0.00096 0.00096 -2.68159 D73 0.45663 -0.00001 0.00000 0.00046 0.00046 0.45709 D74 0.00084 0.00000 0.00000 -0.00084 -0.00084 0.00000 D75 2.16615 0.00000 0.00000 -0.00061 -0.00061 2.16554 D76 -2.08775 0.00000 0.00000 -0.00063 -0.00063 -2.08838 D77 -2.16440 -0.00001 0.00000 -0.00114 -0.00114 -2.16554 D78 0.00092 0.00000 0.00000 -0.00092 -0.00092 0.00000 D79 2.03020 0.00000 0.00000 -0.00093 -0.00093 2.02927 D80 2.08959 -0.00001 0.00000 -0.00121 -0.00121 2.08838 D81 -2.02828 0.00000 0.00000 -0.00099 -0.00099 -2.02927 D82 0.00100 0.00000 0.00000 -0.00100 -0.00100 0.00000 D83 -0.01661 0.00002 0.00000 0.00048 0.00048 -0.01613 D84 3.12312 0.00000 0.00000 0.00003 0.00003 3.12316 D85 0.01656 -0.00002 0.00000 -0.00043 -0.00043 0.01613 D86 -3.12312 0.00000 0.00000 -0.00003 -0.00003 -3.12316 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 17:16:43 2014.