Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3596. 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=E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.343 0.67253 -0.65994 C -1.12274 1.28958 -0.03272 C -1.12313 -1.28935 -0.03341 C -2.34315 -0.67156 -0.66034 H -3.1335 1.31692 -1.0534 H -3.13391 -1.3155 -1.05402 C -1.02724 0.76232 1.4059 H -0.09105 1.15277 1.88239 H -1.89499 1.15135 1.99599 C -1.02778 -0.76302 1.4055 H -0.0921 -1.15441 1.88219 H -1.89611 -1.15175 1.99497 H -1.15092 -2.40705 -0.04811 H -1.15013 2.4073 -0.0467 C 0.61106 -0.55207 -1.16876 H 0.5798 -0.95876 -2.2129 C 0.61098 0.55228 -1.16877 H 0.57955 0.95924 -2.21279 C 1.48 1.19361 -0.11349 O 2.01864 2.25925 0.13639 C 1.47978 -1.19382 -0.1135 O 2.01812 -2.25961 0.13639 O 2.14617 -0.00015 0.13317 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) 1.3441 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5352 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.1181 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5044 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5351 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1181 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.2 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0931 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1207 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1192 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5253 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1207 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1192 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.121 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.1044 calculate D2E/DX2 analytically ! ! R19 R(15,21) 1.51 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.121 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.51 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.2199 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.3891 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.2199 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.3892 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.2287 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6598 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.1076 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 107.4747 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 112.6392 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 106.6465 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 110.8896 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 108.6497 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 110.3563 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 107.4693 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 112.6351 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 106.6532 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 110.8911 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 108.655 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 110.3526 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.2329 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.1047 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.6583 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.3139 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.0549 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 110.0713 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.6031 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.4142 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.3327 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 110.0674 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.3188 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.0515 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.416 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.3323 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 107.6043 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.7024 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.5772 calculate D2E/DX2 analytically ! ! A33 A(3,15,21) 87.158 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.2717 calculate D2E/DX2 analytically ! ! A35 A(16,15,21) 120.8501 calculate D2E/DX2 analytically ! ! A36 A(17,15,21) 115.1532 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.5837 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.7045 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 87.1521 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.287 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 115.1304 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 120.8529 calculate D2E/DX2 analytically ! ! A43 A(17,19,20) 140.1994 calculate D2E/DX2 analytically ! ! A44 A(17,19,23) 92.011 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 120.1705 calculate D2E/DX2 analytically ! ! A46 A(15,21,22) 140.2061 calculate D2E/DX2 analytically ! ! A47 A(15,21,23) 91.9989 calculate D2E/DX2 analytically ! ! A48 A(22,21,23) 120.1758 calculate D2E/DX2 analytically ! ! A49 A(19,23,21) 118.4801 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.5749 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.9912 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 58.7874 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.749 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -0.6849 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -121.8887 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0053 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.2599 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.2675 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0129 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 176.4573 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -66.1502 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 55.0204 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -60.032 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 57.3606 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 178.5311 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 61.4193 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 178.8118 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -60.0176 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -55.8953 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 66.5647 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) -171.5925 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 59.6802 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -177.8598 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) -56.017 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.5424 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -56.0824 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) 65.7604 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 57.5779 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -121.7291 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -179.9926 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 0.7004 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -58.7913 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 121.9018 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -55.0497 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -176.4895 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 66.1156 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -178.5527 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 60.0075 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -57.3874 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 59.996 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -61.4437 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -178.8386 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -66.5863 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 55.849 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,21) 171.5719 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 177.8383 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -59.7264 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,21) 55.9965 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 56.0579 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.4932 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,21) -65.7839 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0207 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 120.8035 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.3751 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -120.7573 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0255 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 118.8469 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.4236 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -118.7936 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0279 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0245 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -121.4883 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 96.261 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 121.5201 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0074 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -142.2433 calculate D2E/DX2 analytically ! ! D68 D(21,15,17,2) -96.225 calculate D2E/DX2 analytically ! ! D69 D(21,15,17,18) 142.2622 calculate D2E/DX2 analytically ! ! D70 D(21,15,17,19) 0.0115 calculate D2E/DX2 analytically ! ! D71 D(3,15,21,22) 88.8752 calculate D2E/DX2 analytically ! ! D72 D(3,15,21,23) -125.2574 calculate D2E/DX2 analytically ! ! D73 D(16,15,21,22) -22.4418 calculate D2E/DX2 analytically ! ! D74 D(16,15,21,23) 123.4256 calculate D2E/DX2 analytically ! ! D75 D(17,15,21,22) -160.801 calculate D2E/DX2 analytically ! ! D76 D(17,15,21,23) -14.9336 calculate D2E/DX2 analytically ! ! D77 D(2,17,19,20) -88.8888 calculate D2E/DX2 analytically ! ! D78 D(2,17,19,23) 125.2424 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,20) 160.7859 calculate D2E/DX2 analytically ! ! D80 D(15,17,19,23) 14.917 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,20) 22.4276 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,23) -123.4412 calculate D2E/DX2 analytically ! ! D83 D(17,19,23,21) -27.1209 calculate D2E/DX2 analytically ! ! D84 D(20,19,23,21) 177.4262 calculate D2E/DX2 analytically ! ! D85 D(15,21,23,19) 27.1229 calculate D2E/DX2 analytically ! ! D86 D(22,21,23,19) -177.423 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 -2.342998 0.672531 -0.659936 2 6 0 -1.122738 1.289581 -0.032722 3 6 0 -1.123128 -1.289347 -0.033406 4 6 0 -2.343146 -0.671560 -0.660338 5 1 0 -3.133496 1.316920 -1.053396 6 1 0 -3.133906 -1.315499 -1.054021 7 6 0 -1.027241 0.762318 1.405896 8 1 0 -0.091047 1.152767 1.882391 9 1 0 -1.894994 1.151352 1.995987 10 6 0 -1.027780 -0.763022 1.405498 11 1 0 -0.092104 -1.154406 1.882190 12 1 0 -1.896105 -1.151745 1.994971 13 1 0 -1.150918 -2.407051 -0.048111 14 1 0 -1.150130 2.407297 -0.046705 15 6 0 0.611055 -0.552071 -1.168763 16 1 0 0.579800 -0.958759 -2.212902 17 6 0 0.610984 0.552284 -1.168767 18 1 0 0.579546 0.959236 -2.212791 19 6 0 1.480003 1.193611 -0.113492 20 8 0 2.018641 2.259248 0.136388 21 6 0 1.479782 -1.193822 -0.113505 22 8 0 2.018121 -2.259610 0.136389 23 8 0 2.146166 -0.000152 0.133165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504388 0.000000 3 C 2.393655 2.578927 0.000000 4 C 1.344090 2.393610 1.504376 0.000000 5 H 1.093131 2.255143 3.445952 2.175592 0.000000 6 H 2.175569 3.445909 2.255120 1.093136 2.632420 7 C 2.450906 1.535171 2.508009 2.838473 3.285120 8 H 3.430064 2.179625 3.270992 3.855591 4.231110 9 H 2.735672 2.175120 3.266684 3.252677 3.295457 10 C 2.838420 2.508121 1.535107 2.450761 3.847903 11 H 3.855727 3.271417 2.179617 3.429982 4.896446 12 H 3.252111 3.266452 2.175027 2.735158 4.113148 13 H 3.358453 3.696771 1.118147 2.192751 4.336955 14 H 2.192807 1.118140 3.696766 3.358451 2.477114 15 C 3.238053 2.772780 2.200000 3.000013 4.186658 16 H 3.689927 3.564667 2.785579 3.322130 4.506855 17 C 2.999897 2.200000 2.772687 3.237774 3.823495 18 H 3.321871 2.785606 3.564399 3.689409 3.906254 19 C 3.896854 2.605763 3.598303 4.288866 4.709884 20 O 4.709108 3.291977 4.742579 5.315034 5.371041 21 C 4.288999 3.598184 2.605893 3.896994 5.335687 22 O 5.315162 4.742400 3.292065 4.709281 6.383285 23 O 4.608048 3.518048 3.518245 4.608075 5.569331 6 7 8 9 10 6 H 0.000000 7 C 3.847928 0.000000 8 H 4.896309 1.120695 0.000000 9 H 4.113733 1.119174 1.807521 0.000000 10 C 3.284849 1.525340 2.185210 2.183017 0.000000 11 H 4.230821 2.185216 2.307173 2.929144 1.120673 12 H 3.294741 2.183019 2.929451 2.303097 1.119184 13 H 2.477010 3.489173 4.185984 4.170637 2.197948 14 H 4.336965 2.197978 2.533163 2.510938 3.489239 15 C 3.823705 3.322725 3.564963 4.381504 3.058937 16 H 3.906646 4.317450 4.656178 5.319014 3.964271 17 C 4.186404 3.058887 3.187945 4.080990 3.323013 18 H 4.506318 3.964270 4.154235 4.886110 4.317602 19 C 5.335577 2.963246 2.540358 3.980238 3.524872 20 O 6.383152 3.623512 2.953575 4.472368 4.474978 21 C 4.710147 3.524234 3.457974 4.619406 2.963245 22 O 5.371388 4.474140 4.375092 5.514095 3.623248 23 O 5.569444 3.503100 3.064985 4.596416 3.503531 11 12 13 14 15 11 H 0.000000 12 H 1.807526 0.000000 13 H 2.533035 2.511032 0.000000 14 H 4.186381 4.170336 4.814348 0.000000 15 C 3.188346 4.081014 2.793091 3.621968 0.000000 16 H 4.154456 4.886056 3.127180 4.360665 1.120980 17 C 3.565875 4.381604 3.621855 2.793139 1.104355 18 H 4.656981 5.318868 4.360302 3.127394 1.837128 19 C 3.459401 4.620002 4.459909 2.897429 2.217222 20 O 4.376768 5.514928 5.643978 3.177507 3.404149 21 C 2.540703 3.980459 2.897720 4.459704 1.510000 22 O 2.953362 4.472456 3.177828 5.643702 2.568841 23 O 3.066144 4.597004 4.086170 4.085797 2.087151 16 17 18 19 20 16 H 0.000000 17 C 1.836964 0.000000 18 H 1.917995 1.120975 0.000000 19 C 3.138563 1.510000 2.296260 0.000000 20 O 4.236153 2.568784 3.046254 1.219898 0.000000 21 C 2.296234 2.217493 3.138963 2.387433 3.503785 22 O 3.046334 3.404440 4.236640 3.503819 4.518858 23 O 2.979339 2.087342 2.979637 1.389130 2.262998 21 22 23 21 C 0.000000 22 O 1.219902 0.000000 23 O 1.389159 2.263086 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.420332 -0.672517 -0.709960 2 6 0 1.220355 -1.289565 -0.044762 3 6 0 1.220663 1.289362 -0.045573 4 6 0 2.420435 0.671574 -0.710426 5 1 0 3.198118 -1.316907 -1.127986 6 1 0 3.198446 1.315513 -1.128741 7 6 0 1.170005 -0.762239 1.396120 8 1 0 0.249222 -1.152686 1.901756 9 1 0 2.055845 -1.151227 1.958727 10 6 0 1.170495 0.763101 1.395637 11 1 0 0.250218 1.154486 1.901418 12 1 0 2.056870 1.151870 1.957574 13 1 0 1.247952 2.407067 -0.061192 14 1 0 1.247321 -2.407282 -0.059547 15 6 0 -0.548253 0.551998 -1.125957 16 1 0 -0.549765 0.958638 -2.170581 17 6 0 -0.548157 -0.552357 -1.125915 18 1 0 -0.549464 -0.959357 -2.170393 19 6 0 -1.383642 -1.193656 -0.043879 20 8 0 -1.914154 -2.259293 0.222817 21 6 0 -1.383476 1.193778 -0.044005 22 8 0 -1.913740 2.259565 0.222599 23 8 0 -2.041770 0.000104 0.223494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2304679 0.8461630 0.6560300 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 468.8322697103 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) = 0.258640455774 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 1.0055 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=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.02D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.74D-04 Max=8.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.58D-04 Max=1.68D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.73D-05 Max=4.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.09D-06 Max=7.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=2.40D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.80D-07 Max=5.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=9.42D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.79D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=2.43D-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 -- -1.61540 -1.44532 -1.43560 -1.39773 -1.30019 Alpha occ. eigenvalues -- -1.17487 -1.12836 -0.98387 -0.86760 -0.84877 Alpha occ. eigenvalues -- -0.84462 -0.79939 -0.69331 -0.66828 -0.65323 Alpha occ. eigenvalues -- -0.64925 -0.64530 -0.59519 -0.56348 -0.55913 Alpha occ. eigenvalues -- -0.54940 -0.54470 -0.52821 -0.51810 -0.49783 Alpha occ. eigenvalues -- -0.48130 -0.46808 -0.45534 -0.44543 -0.43882 Alpha occ. eigenvalues -- -0.42591 -0.41204 -0.39186 -0.32007 Alpha virt. eigenvalues -- -0.04817 -0.01211 0.01938 0.03178 0.05751 Alpha virt. eigenvalues -- 0.06960 0.08143 0.11232 0.11797 0.12339 Alpha virt. eigenvalues -- 0.12470 0.13214 0.13287 0.13603 0.14586 Alpha virt. eigenvalues -- 0.14700 0.14926 0.15714 0.15857 0.16128 Alpha virt. eigenvalues -- 0.16231 0.16598 0.17498 0.18039 0.19480 Alpha virt. eigenvalues -- 0.21196 0.22450 0.23020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149639 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.121429 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.121447 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149645 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857204 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857209 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 4.150816 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.905110 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150807 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.905096 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897104 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.877964 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877951 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.156595 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842385 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.156573 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842367 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.630728 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.239680 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.630672 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.239651 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.342834 Mulliken charges: 1 1 C -0.149639 2 C -0.121429 3 C -0.121447 4 C -0.149645 5 H 0.142796 6 H 0.142791 7 C -0.150816 8 H 0.094890 9 H 0.102907 10 C -0.150807 11 H 0.094904 12 H 0.102896 13 H 0.122036 14 H 0.122049 15 C -0.156595 16 H 0.157615 17 C -0.156573 18 H 0.157633 19 C 0.369272 20 O -0.239680 21 C 0.369328 22 O -0.239651 23 O -0.342834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006843 2 C 0.000619 3 C 0.000590 4 C -0.006854 7 C 0.046981 10 C 0.046993 15 C 0.001020 17 C 0.001060 19 C 0.369272 20 O -0.239680 21 C 0.369328 22 O -0.239651 23 O -0.342834 APT charges: 1 1 C -0.149639 2 C -0.121429 3 C -0.121447 4 C -0.149645 5 H 0.142796 6 H 0.142791 7 C -0.150816 8 H 0.094890 9 H 0.102907 10 C -0.150807 11 H 0.094904 12 H 0.102896 13 H 0.122036 14 H 0.122049 15 C -0.156595 16 H 0.157615 17 C -0.156573 18 H 0.157633 19 C 0.369272 20 O -0.239680 21 C 0.369328 22 O -0.239651 23 O -0.342834 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006843 2 C 0.000619 3 C 0.000590 4 C -0.006854 7 C 0.046981 10 C 0.046993 15 C 0.001020 17 C 0.001060 19 C 0.369272 20 O -0.239680 21 C 0.369328 22 O -0.239651 23 O -0.342834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1852 Y= -0.0002 Z= -1.6000 Tot= 5.4265 N-N= 4.688322697103D+02 E-N=-8.393565334056D+02 KE=-4.709878741011D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.202 0.005 126.496 -4.148 -0.012 51.081 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 0.059008240 0.050126051 0.019179384 2 6 -0.083662416 -0.001253197 0.010284977 3 6 -0.083662049 0.001240458 0.010245294 4 6 0.058955345 -0.050151814 0.019151768 5 1 0.002937690 0.000513519 -0.006554713 6 1 0.002942767 -0.000511989 -0.006564352 7 6 0.021655232 -0.004015119 -0.027362225 8 1 0.000074044 0.000082249 0.000610280 9 1 -0.000766520 0.001599699 -0.002227285 10 6 0.021658628 0.004047000 -0.027334793 11 1 0.000084192 -0.000085227 0.000613544 12 1 -0.000761548 -0.001596267 -0.002222395 13 1 0.015068918 0.010224087 -0.009617212 14 1 0.015061177 -0.010222802 -0.009627396 15 6 -0.064214820 -0.653014167 -0.021997789 16 1 -0.010874720 -0.037747803 0.007924832 17 6 -0.064173850 0.652971543 -0.021892041 18 1 -0.010872791 0.037724482 0.007942587 19 6 0.017705781 -0.000438741 -0.046186593 20 8 -0.014418466 -0.014623390 0.010681106 21 6 0.017708428 0.000506068 -0.046210031 22 8 -0.014426461 0.014655751 0.010673238 23 8 0.114973200 -0.000030389 0.130489815 ------------------------------------------------------------------- Cartesian Forces: Max 0.653014167 RMS 0.116208087 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.532530890 RMS 0.050703736 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 --- -0.08107 0.00048 0.00110 0.00851 0.00930 Eigenvalues --- 0.01147 0.01299 0.01425 0.01526 0.01720 Eigenvalues --- 0.01759 0.02138 0.02249 0.02744 0.02754 Eigenvalues --- 0.03337 0.03424 0.03770 0.03891 0.03953 Eigenvalues --- 0.04240 0.04245 0.05008 0.05170 0.05939 Eigenvalues --- 0.06489 0.06804 0.07082 0.07699 0.07981 Eigenvalues --- 0.08279 0.08653 0.09908 0.10555 0.11148 Eigenvalues --- 0.11193 0.12014 0.12037 0.18643 0.27243 Eigenvalues --- 0.27981 0.28835 0.29021 0.31651 0.32125 Eigenvalues --- 0.32127 0.32240 0.33135 0.33380 0.33674 Eigenvalues --- 0.35248 0.36414 0.36792 0.37701 0.38013 Eigenvalues --- 0.38027 0.38255 0.42840 0.61728 0.68210 Eigenvalues --- 1.13695 1.14411 1.47244 Eigenvectors required to have negative eigenvalues: R6 R10 D64 D68 R1 1 0.58585 0.58584 -0.15426 0.15423 -0.13930 R7 D67 D69 A39 A33 1 -0.13929 -0.12256 0.12253 -0.11756 -0.11753 RFO step: Lambda0=1.084908067D-02 Lambda=-2.86433450D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.02840466 RMS(Int)= 0.00080209 Iteration 2 RMS(Cart)= 0.00074989 RMS(Int)= 0.00025760 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00025760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84288 -0.04031 0.00000 -0.08101 -0.08091 2.76197 R2 2.53996 0.08764 0.00000 0.05075 0.05098 2.59095 R3 2.06572 0.00054 0.00000 0.00178 0.00178 2.06750 R4 2.90105 -0.02004 0.00000 -0.02409 -0.02424 2.87682 R5 2.11298 -0.01047 0.00000 -0.00840 -0.00840 2.10458 R6 4.15740 -0.04130 0.00000 0.08227 0.08233 4.23972 R7 2.84286 -0.04028 0.00000 -0.08099 -0.08089 2.76196 R8 2.90093 -0.02002 0.00000 -0.02405 -0.02419 2.87674 R9 2.11299 -0.01047 0.00000 -0.00840 -0.00840 2.10459 R10 4.15740 -0.04128 0.00000 0.08227 0.08232 4.23972 R11 2.06573 0.00054 0.00000 0.00178 0.00178 2.06751 R12 2.11781 0.00035 0.00000 0.00098 0.00098 2.11879 R13 2.11493 -0.00002 0.00000 0.00184 0.00184 2.11677 R14 2.88247 0.01458 0.00000 -0.00383 -0.00423 2.87824 R15 2.11776 0.00036 0.00000 0.00099 0.00099 2.11875 R16 2.11495 -0.00003 0.00000 0.00184 0.00184 2.11679 R17 2.11835 0.00662 0.00000 -0.01159 -0.01159 2.10676 R18 2.08693 0.53253 0.00000 0.17247 0.17262 2.25955 R19 2.85349 0.01627 0.00000 0.00039 0.00038 2.85387 R20 2.11834 0.00660 0.00000 -0.01160 -0.01160 2.10674 R21 2.85349 0.01635 0.00000 0.00042 0.00041 2.85390 R22 2.30527 -0.01695 0.00000 -0.00546 -0.00546 2.29981 R23 2.62508 0.10593 0.00000 0.02874 0.02875 2.65383 R24 2.30528 -0.01698 0.00000 -0.00547 -0.00547 2.29981 R25 2.62513 0.10591 0.00000 0.02873 0.02875 2.65388 A1 1.99367 0.01917 0.00000 0.01148 0.01095 2.00462 A2 2.08846 -0.00967 0.00000 0.00571 0.00597 2.09443 A3 2.20099 -0.00976 0.00000 -0.01722 -0.01696 2.18404 A4 1.87579 -0.01880 0.00000 0.02665 0.02623 1.90201 A5 1.96593 0.02533 0.00000 0.02356 0.02304 1.98897 A6 1.86133 -0.00484 0.00000 -0.02288 -0.02296 1.83837 A7 1.93539 0.00742 0.00000 0.00640 0.00559 1.94098 A8 1.89629 0.02146 0.00000 -0.00439 -0.00394 1.89236 A9 1.92608 -0.03038 0.00000 -0.02986 -0.02978 1.89630 A10 1.87569 -0.01881 0.00000 0.02665 0.02622 1.90192 A11 1.96585 0.02532 0.00000 0.02357 0.02305 1.98890 A12 1.86145 -0.00481 0.00000 -0.02287 -0.02295 1.83850 A13 1.93542 0.00743 0.00000 0.00641 0.00560 1.94101 A14 1.89639 0.02143 0.00000 -0.00441 -0.00395 1.89243 A15 1.92602 -0.03038 0.00000 -0.02986 -0.02978 1.89623 A16 1.99374 0.01915 0.00000 0.01145 0.01092 2.00466 A17 2.20094 -0.00976 0.00000 -0.01720 -0.01694 2.18400 A18 2.08843 -0.00966 0.00000 0.00573 0.00599 2.09442 A19 1.90789 -0.00804 0.00000 0.00071 0.00079 1.90868 A20 1.90337 -0.01047 0.00000 -0.00951 -0.00932 1.89405 A21 1.92111 0.02809 0.00000 0.01174 0.01119 1.93230 A22 1.87803 0.00462 0.00000 0.00105 0.00097 1.87900 A23 1.92709 0.00404 0.00000 0.00409 0.00428 1.93137 A24 1.92567 -0.01905 0.00000 -0.00848 -0.00838 1.91728 A25 1.92104 0.02810 0.00000 0.01176 0.01120 1.93224 A26 1.90797 -0.00805 0.00000 0.00070 0.00079 1.90876 A27 1.90331 -0.01046 0.00000 -0.00951 -0.00932 1.89399 A28 1.92712 0.00404 0.00000 0.00408 0.00427 1.93140 A29 1.92566 -0.01906 0.00000 -0.00849 -0.00839 1.91727 A30 1.87805 0.00463 0.00000 0.00105 0.00098 1.87902 A31 1.91467 -0.01476 0.00000 -0.01362 -0.01336 1.90131 A32 1.91248 -0.04480 0.00000 -0.02347 -0.02347 1.88902 A33 1.52119 0.06033 0.00000 -0.00015 -0.00096 1.52024 A34 1.94206 0.05044 0.00000 0.03812 0.03787 1.97992 A35 2.10923 0.01177 0.00000 0.01866 0.01877 2.12800 A36 2.00980 -0.07029 0.00000 -0.03589 -0.03590 1.97390 A37 1.91260 -0.04480 0.00000 -0.02348 -0.02347 1.88912 A38 1.91470 -0.01474 0.00000 -0.01361 -0.01334 1.90136 A39 1.52109 0.06029 0.00000 -0.00018 -0.00099 1.52010 A40 1.94233 0.05041 0.00000 0.03808 0.03783 1.98016 A41 2.00941 -0.07024 0.00000 -0.03581 -0.03582 1.97359 A42 2.10928 0.01177 0.00000 0.01865 0.01875 2.12803 A43 2.44694 -0.01874 0.00000 -0.01044 -0.01075 2.43619 A44 1.60589 0.07495 0.00000 0.06364 0.06355 1.66945 A45 2.09737 -0.03923 0.00000 -0.03242 -0.03285 2.06453 A46 2.44706 -0.01875 0.00000 -0.01045 -0.01076 2.43630 A47 1.60568 0.07497 0.00000 0.06367 0.06359 1.66928 A48 2.09746 -0.03924 0.00000 -0.03244 -0.03287 2.06460 A49 2.06787 0.00099 0.00000 -0.04601 -0.04572 2.02215 D1 -1.00487 0.03477 0.00000 0.04211 0.04236 -0.96251 D2 3.14144 0.02233 0.00000 0.00053 0.00015 3.14159 D3 1.02603 0.04798 0.00000 0.03866 0.03877 1.06480 D4 2.12492 0.01261 0.00000 0.03927 0.03951 2.16443 D5 -0.01195 0.00018 0.00000 -0.00231 -0.00270 -0.01466 D6 -2.12736 0.02582 0.00000 0.03581 0.03592 -2.09144 D7 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D8 3.12868 -0.02380 0.00000 -0.00285 -0.00282 3.12586 D9 -3.12881 0.02381 0.00000 0.00286 0.00282 -3.12599 D10 -0.00022 0.00001 0.00000 0.00001 0.00001 -0.00022 D11 3.07976 -0.01159 0.00000 -0.02653 -0.02674 3.05302 D12 -1.15454 -0.01662 0.00000 -0.03032 -0.03044 -1.18498 D13 0.96029 -0.02924 0.00000 -0.03950 -0.03979 0.92049 D14 -1.04776 0.01202 0.00000 0.02453 0.02451 -1.02324 D15 1.00113 0.00699 0.00000 0.02074 0.02081 1.02194 D16 3.11596 -0.00563 0.00000 0.01156 0.01146 3.12742 D17 1.07197 -0.00700 0.00000 -0.01139 -0.01138 1.06059 D18 3.12086 -0.01203 0.00000 -0.01517 -0.01508 3.10578 D19 -1.04750 -0.02465 0.00000 -0.02435 -0.02443 -1.07194 D20 -0.97556 -0.00663 0.00000 -0.01461 -0.01413 -0.98969 D21 1.16177 0.01741 0.00000 0.00868 0.00908 1.17085 D22 -2.99485 0.05120 0.00000 0.02642 0.02663 -2.96822 D23 1.04162 -0.02046 0.00000 0.00244 0.00261 1.04422 D24 -3.10424 0.00358 0.00000 0.02573 0.02581 -3.07843 D25 -0.97768 0.03737 0.00000 0.04346 0.04337 -0.93431 D26 -3.11615 -0.01647 0.00000 -0.01120 -0.01113 -3.12729 D27 -0.97882 0.00757 0.00000 0.01209 0.01208 -0.96675 D28 1.14773 0.04136 0.00000 0.02983 0.02963 1.17736 D29 1.00492 -0.03478 0.00000 -0.04213 -0.04238 0.96255 D30 -2.12457 -0.01263 0.00000 -0.03928 -0.03953 -2.16410 D31 -3.14146 -0.02234 0.00000 -0.00054 -0.00016 3.14156 D32 0.01222 -0.00018 0.00000 0.00230 0.00269 0.01491 D33 -1.02610 -0.04796 0.00000 -0.03865 -0.03877 -1.06487 D34 2.12759 -0.02581 0.00000 -0.03581 -0.03592 2.09167 D35 -0.96080 0.02924 0.00000 0.03950 0.03979 -0.92101 D36 -3.08032 0.01159 0.00000 0.02653 0.02674 -3.05358 D37 1.15394 0.01662 0.00000 0.03032 0.03044 1.18438 D38 -3.11633 0.00564 0.00000 -0.01157 -0.01147 -3.12780 D39 1.04733 -0.01202 0.00000 -0.02453 -0.02452 1.02281 D40 -1.00160 -0.00699 0.00000 -0.02074 -0.02082 -1.02242 D41 1.04713 0.02467 0.00000 0.02436 0.02443 1.07156 D42 -1.07240 0.00701 0.00000 0.01139 0.01138 -1.06102 D43 -3.12132 0.01204 0.00000 0.01518 0.01508 -3.10624 D44 -1.16215 -0.01742 0.00000 -0.00870 -0.00909 -1.17125 D45 0.97475 0.00666 0.00000 0.01464 0.01416 0.98891 D46 2.99449 -0.05122 0.00000 -0.02647 -0.02668 2.96782 D47 3.10386 -0.00359 0.00000 -0.02574 -0.02582 3.07804 D48 -1.04242 0.02049 0.00000 -0.00240 -0.00257 -1.04499 D49 0.97732 -0.03739 0.00000 -0.04351 -0.04341 0.93392 D50 0.97839 -0.00757 0.00000 -0.01210 -0.01208 0.96631 D51 3.11529 0.01651 0.00000 0.01124 0.01117 3.12647 D52 -1.14815 -0.04138 0.00000 -0.02987 -0.02967 -1.17781 D53 0.00036 0.00001 0.00000 0.00000 0.00000 0.00036 D54 2.10842 0.01087 0.00000 0.01117 0.01122 2.11964 D55 -2.10094 0.00715 0.00000 0.00970 0.00982 -2.09112 D56 -2.10761 -0.01085 0.00000 -0.01117 -0.01122 -2.11884 D57 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D58 2.07427 -0.00372 0.00000 -0.00147 -0.00140 2.07287 D59 2.10179 -0.00714 0.00000 -0.00971 -0.00983 2.09196 D60 -2.07334 0.00372 0.00000 0.00146 0.00140 -2.07194 D61 0.00049 0.00000 0.00000 -0.00001 -0.00001 0.00048 D62 0.00043 -0.00001 0.00000 -0.00002 -0.00002 0.00041 D63 -2.12037 0.01570 0.00000 0.00797 0.00839 -2.11198 D64 1.68007 0.01939 0.00000 -0.02688 -0.02636 1.65371 D65 2.12093 -0.01571 0.00000 -0.00799 -0.00841 2.11251 D66 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D67 -2.48261 0.00369 0.00000 -0.03485 -0.03476 -2.51737 D68 -1.67944 -0.01941 0.00000 0.02685 0.02633 -1.65312 D69 2.48294 -0.00370 0.00000 0.03484 0.03474 2.51768 D70 0.00020 -0.00001 0.00000 -0.00002 -0.00002 0.00018 D71 1.55117 0.00808 0.00000 -0.00584 -0.00615 1.54502 D72 -2.18615 0.04346 0.00000 0.03637 0.03621 -2.14995 D73 -0.39168 -0.01416 0.00000 0.00695 0.00691 -0.38477 D74 2.15418 0.02122 0.00000 0.04916 0.04927 2.20345 D75 -2.80651 -0.02111 0.00000 -0.03634 -0.03619 -2.84270 D76 -0.26064 0.01427 0.00000 0.00587 0.00616 -0.25448 D77 -1.55140 -0.00808 0.00000 0.00585 0.00615 -1.54525 D78 2.18589 -0.04346 0.00000 -0.03635 -0.03619 2.14970 D79 2.80624 0.02112 0.00000 0.03635 0.03620 2.84244 D80 0.26035 -0.01425 0.00000 -0.00585 -0.00614 0.25421 D81 0.39144 0.01415 0.00000 -0.00696 -0.00692 0.38451 D82 -2.15446 -0.02122 0.00000 -0.04916 -0.04926 -2.20372 D83 -0.47335 0.01010 0.00000 0.02244 0.02229 -0.45106 D84 3.09667 -0.01388 0.00000 -0.00887 -0.00882 3.08785 D85 0.47338 -0.01007 0.00000 -0.02243 -0.02228 0.45110 D86 -3.09662 0.01390 0.00000 0.00889 0.00883 -3.08778 Item Value Threshold Converged? Maximum Force 0.532531 0.000450 NO RMS Force 0.050704 0.000300 NO Maximum Displacement 0.155879 0.001800 NO RMS Displacement 0.028249 0.001200 NO Predicted change in Energy=-1.286391D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318341 0.686013 -0.653611 2 6 0 -1.154907 1.300028 -0.016744 3 6 0 -1.155324 -1.299818 -0.017454 4 6 0 -2.318517 -0.685057 -0.654034 5 1 0 -3.109699 1.315905 -1.070728 6 1 0 -3.110150 -1.314457 -1.071380 7 6 0 -1.024736 0.761196 1.401089 8 1 0 -0.083013 1.156319 1.863861 9 1 0 -1.886663 1.141748 2.006890 10 6 0 -1.025282 -0.761904 1.400697 11 1 0 -0.084072 -1.157961 1.863669 12 1 0 -1.887782 -1.142140 2.005895 13 1 0 -1.170877 -2.413375 -0.026199 14 1 0 -1.170053 2.413591 -0.024772 15 6 0 0.612510 -0.597757 -1.207182 16 1 0 0.560338 -1.041246 -2.228690 17 6 0 0.612449 0.597945 -1.207170 18 1 0 0.560110 1.041683 -2.228552 19 6 0 1.480921 1.189968 -0.122723 20 8 0 2.010468 2.246847 0.166578 21 6 0 1.480716 -1.190145 -0.122742 22 8 0 2.009989 -2.247151 0.166581 23 8 0 2.166285 -0.000135 0.170737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461571 0.000000 3 C 2.387641 2.599847 0.000000 4 C 1.371070 2.387611 1.461569 0.000000 5 H 1.094074 2.220888 3.430886 2.191678 0.000000 6 H 2.191660 3.430855 2.220883 1.094077 2.630362 7 C 2.429168 1.522346 2.505414 2.826491 3.280953 8 H 3.399344 2.169397 3.274416 3.837699 4.218780 9 H 2.733551 2.157687 3.254853 3.256413 3.316305 10 C 2.826420 2.505496 1.522305 2.429049 3.843179 11 H 3.837825 3.274807 2.169407 3.399296 4.887241 12 H 3.255841 3.254591 2.157614 2.733071 4.123188 13 H 3.364005 3.713450 1.113700 2.167566 4.331005 14 H 2.167609 1.113695 3.713446 3.364010 2.461944 15 C 3.247213 2.853505 2.243564 2.984043 4.187548 16 H 3.708246 3.649155 2.810680 3.300639 4.512894 17 C 2.983910 2.243565 2.853411 3.246940 3.793214 18 H 3.300367 2.810715 3.648876 3.707726 3.857882 19 C 3.869135 2.640253 3.627659 4.270099 4.689176 20 O 4.674131 3.309029 4.757619 5.292407 5.349177 21 C 4.270202 3.627493 2.640420 3.869309 5.315155 22 O 5.292505 4.757380 3.309157 4.674347 6.359050 23 O 4.611097 3.571539 3.571789 4.611162 5.577563 6 7 8 9 10 6 H 0.000000 7 C 3.843227 0.000000 8 H 4.887118 1.121213 0.000000 9 H 4.123786 1.120148 1.809370 0.000000 10 C 3.280725 1.523101 2.186772 2.175624 0.000000 11 H 4.218549 2.186777 2.314280 2.925493 1.121196 12 H 3.315645 2.175622 2.925795 2.283889 1.120157 13 H 2.461871 3.483736 4.183119 4.157488 2.187369 14 H 4.331017 2.187374 2.515815 2.501752 3.483776 15 C 3.793455 3.366066 3.604419 4.427414 3.083883 16 H 3.858302 4.351615 4.689580 5.356623 3.970474 17 C 4.187298 3.083836 3.197918 4.107489 3.366351 18 H 4.512345 3.970479 4.144224 4.892410 4.351763 19 C 5.315076 2.963809 2.528545 3.984745 3.523020 20 O 6.358943 3.597727 2.907350 4.449226 4.448754 21 C 4.689501 3.522369 3.449309 4.616524 2.963828 22 O 5.349607 4.447889 4.341085 5.482269 3.597481 23 O 5.577729 3.503713 3.043583 4.593663 3.504168 11 12 13 14 15 11 H 0.000000 12 H 1.809378 0.000000 13 H 2.515713 2.501879 0.000000 14 H 4.183486 4.157159 4.826967 0.000000 15 C 3.198309 4.107514 2.805648 3.693757 0.000000 16 H 4.144429 4.892359 3.119425 4.448304 1.114847 17 C 3.605330 4.427509 3.693642 2.805700 1.195701 18 H 4.690382 5.356473 4.447933 3.119654 1.932280 19 C 3.450758 4.617132 4.474979 2.921389 2.264100 20 O 4.342803 5.483126 5.645865 3.190632 3.454457 21 C 2.528918 3.984994 2.921739 4.474716 1.510203 22 O 2.907152 4.449353 3.191035 5.645512 2.561382 23 O 3.044780 4.594283 4.123004 4.122554 2.161025 16 17 18 19 20 16 H 0.000000 17 C 1.932140 0.000000 18 H 2.082930 1.114838 0.000000 19 C 3.203263 1.510219 2.303128 0.000000 20 O 4.318766 2.561351 3.048378 1.217007 0.000000 21 C 2.303103 2.264317 3.203593 2.380113 3.489592 22 O 3.048446 3.454690 4.319172 3.489613 4.493998 23 O 3.069239 2.161188 3.069490 1.404346 2.252382 21 22 23 21 C 0.000000 22 O 1.217005 0.000000 23 O 1.404371 2.252449 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.398395 -0.686024 -0.697923 2 6 0 1.252983 -1.300025 -0.029175 3 6 0 1.253358 1.299821 -0.029988 4 6 0 2.398548 0.685046 -0.698400 5 1 0 3.177948 -1.315925 -1.136695 6 1 0 3.178359 1.314437 -1.137453 7 6 0 1.161978 -0.761144 1.391691 8 1 0 0.233387 -1.156256 1.880285 9 1 0 2.040296 -1.141667 1.973491 10 6 0 1.162500 0.761957 1.391230 11 1 0 0.234420 1.158024 1.879982 12 1 0 2.041368 1.142221 1.972385 13 1 0 1.268654 2.413378 -0.039199 14 1 0 1.267911 -2.413589 -0.037578 15 6 0 -0.546625 0.597704 -1.170459 16 1 0 -0.522663 1.041157 -2.193033 17 6 0 -0.546554 -0.597998 -1.170406 18 1 0 -0.522414 -1.041773 -2.192828 19 6 0 -1.384767 -1.189989 -0.062387 20 8 0 -1.906121 -2.246861 0.241453 21 6 0 -1.384583 1.190124 -0.062497 22 8 0 -1.905681 2.247137 0.241283 23 8 0 -2.061783 0.000120 0.249830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212405 0.8441900 0.6563456 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 467.7269003500 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000573 0.000005 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.127418374886 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042484175 0.025736067 0.012492939 2 6 -0.069895615 0.003426244 0.010671854 3 6 -0.069896922 -0.003435166 0.010638011 4 6 0.042445942 -0.025753284 0.012482971 5 1 0.002870296 -0.000794411 -0.008284472 6 1 0.002876208 0.000796826 -0.008293040 7 6 0.023035359 -0.004129188 -0.019559427 8 1 0.000125122 -0.000396972 0.001125353 9 1 -0.000534251 0.002055626 -0.001344934 10 6 0.023038106 0.004149390 -0.019537107 11 1 0.000132490 0.000394325 0.001126109 12 1 -0.000530204 -0.002053691 -0.001341083 13 1 0.014696181 0.006553576 -0.009390325 14 1 0.014689799 -0.006551861 -0.009399136 15 6 -0.040732439 -0.374078111 -0.008833120 16 1 -0.010521977 -0.026942327 0.011475311 17 6 -0.040667430 0.374045549 -0.008733448 18 1 -0.010517928 0.026923217 0.011484545 19 6 0.019199552 -0.019429901 -0.047209434 20 8 -0.012385010 -0.005845591 0.010106523 21 6 0.019208798 0.019485867 -0.047222850 22 8 -0.012388800 0.005862785 0.010101928 23 8 0.063268550 -0.000018970 0.097442831 ------------------------------------------------------------------- Cartesian Forces: Max 0.374078111 RMS 0.068447482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.301748393 RMS 0.029588293 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 --- -0.06508 0.00048 0.00110 0.00859 0.00930 Eigenvalues --- 0.01147 0.01303 0.01423 0.01526 0.01723 Eigenvalues --- 0.01757 0.02138 0.02256 0.02742 0.02752 Eigenvalues --- 0.03423 0.03424 0.03769 0.03891 0.03952 Eigenvalues --- 0.04244 0.04342 0.05042 0.05168 0.05978 Eigenvalues --- 0.06489 0.06804 0.07081 0.07693 0.07984 Eigenvalues --- 0.08264 0.08837 0.09985 0.10555 0.11167 Eigenvalues --- 0.11178 0.12009 0.12021 0.18638 0.27368 Eigenvalues --- 0.27977 0.28831 0.28967 0.31440 0.32124 Eigenvalues --- 0.32125 0.32239 0.33129 0.33379 0.33674 Eigenvalues --- 0.35242 0.36390 0.36791 0.37693 0.38007 Eigenvalues --- 0.38031 0.38255 0.43099 0.61759 0.68244 Eigenvalues --- 1.13695 1.14248 1.35566 Eigenvectors required to have negative eigenvalues: R10 R6 D64 D68 R1 1 0.60514 0.60511 -0.15019 0.15019 -0.12135 R7 A39 A33 D67 D69 1 -0.12134 -0.11898 -0.11896 -0.11334 0.11332 RFO step: Lambda0=7.009832028D-03 Lambda=-1.47990248D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.03267825 RMS(Int)= 0.00124715 Iteration 2 RMS(Cart)= 0.00116965 RMS(Int)= 0.00047936 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00047935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76197 -0.02730 0.00000 -0.08070 -0.08051 2.68146 R2 2.59095 0.05022 0.00000 0.04734 0.04777 2.63872 R3 2.06750 0.00062 0.00000 0.00258 0.00258 2.07008 R4 2.87682 -0.01315 0.00000 -0.02296 -0.02306 2.85376 R5 2.10458 -0.00668 0.00000 -0.00765 -0.00765 2.09693 R6 4.23972 -0.02949 0.00000 0.08606 0.08601 4.32573 R7 2.76196 -0.02728 0.00000 -0.08068 -0.08050 2.68147 R8 2.87674 -0.01313 0.00000 -0.02292 -0.02302 2.85372 R9 2.10459 -0.00668 0.00000 -0.00766 -0.00766 2.09693 R10 4.23972 -0.02948 0.00000 0.08605 0.08600 4.32572 R11 2.06751 0.00062 0.00000 0.00258 0.00258 2.07009 R12 2.11879 0.00043 0.00000 0.00117 0.00117 2.11996 R13 2.11677 0.00038 0.00000 0.00275 0.00275 2.11953 R14 2.87824 0.00695 0.00000 -0.00262 -0.00289 2.87535 R15 2.11875 0.00044 0.00000 0.00118 0.00118 2.11994 R16 2.11679 0.00038 0.00000 0.00275 0.00275 2.11954 R17 2.10676 0.00070 0.00000 -0.01595 -0.01595 2.09080 R18 2.25955 0.30175 0.00000 0.13668 0.13637 2.39592 R19 2.85387 0.00634 0.00000 -0.00908 -0.00913 2.84474 R20 2.10674 0.00069 0.00000 -0.01595 -0.01595 2.09079 R21 2.85390 0.00638 0.00000 -0.00907 -0.00913 2.84477 R22 2.29981 -0.00806 0.00000 -0.00115 -0.00115 2.29866 R23 2.65383 0.05622 0.00000 0.01541 0.01554 2.66937 R24 2.29981 -0.00808 0.00000 -0.00116 -0.00116 2.29865 R25 2.65388 0.05621 0.00000 0.01540 0.01552 2.66940 A1 2.00462 0.01098 0.00000 0.01169 0.01081 2.01543 A2 2.09443 -0.00384 0.00000 0.01146 0.01189 2.10632 A3 2.18404 -0.00731 0.00000 -0.02308 -0.02264 2.16139 A4 1.90201 -0.00497 0.00000 0.04588 0.04454 1.94655 A5 1.98897 0.01675 0.00000 0.02886 0.02735 2.01632 A6 1.83837 -0.00775 0.00000 -0.03696 -0.03661 1.80176 A7 1.94098 0.00472 0.00000 0.01073 0.00896 1.94993 A8 1.89236 0.00978 0.00000 -0.01741 -0.01652 1.87583 A9 1.89630 -0.01932 0.00000 -0.03674 -0.03665 1.85965 A10 1.90192 -0.00497 0.00000 0.04588 0.04454 1.94646 A11 1.98890 0.01675 0.00000 0.02887 0.02736 2.01627 A12 1.83850 -0.00773 0.00000 -0.03696 -0.03660 1.80190 A13 1.94101 0.00473 0.00000 0.01074 0.00896 1.94998 A14 1.89243 0.00976 0.00000 -0.01743 -0.01654 1.87589 A15 1.89623 -0.01933 0.00000 -0.03674 -0.03665 1.85958 A16 2.00466 0.01097 0.00000 0.01166 0.01078 2.01544 A17 2.18400 -0.00731 0.00000 -0.02306 -0.02263 2.16137 A18 2.09442 -0.00383 0.00000 0.01147 0.01191 2.10633 A19 1.90868 -0.00387 0.00000 0.00403 0.00420 1.91288 A20 1.89405 -0.00659 0.00000 -0.01152 -0.01124 1.88281 A21 1.93230 0.01572 0.00000 0.01056 0.00969 1.94198 A22 1.87900 0.00239 0.00000 -0.00023 -0.00035 1.87866 A23 1.93137 0.00249 0.00000 0.00371 0.00407 1.93545 A24 1.91728 -0.01071 0.00000 -0.00714 -0.00707 1.91022 A25 1.93224 0.01573 0.00000 0.01058 0.00970 1.94194 A26 1.90876 -0.00388 0.00000 0.00402 0.00419 1.91295 A27 1.89399 -0.00658 0.00000 -0.01152 -0.01124 1.88275 A28 1.93140 0.00249 0.00000 0.00371 0.00407 1.93547 A29 1.91727 -0.01072 0.00000 -0.00714 -0.00707 1.91020 A30 1.87902 0.00239 0.00000 -0.00023 -0.00034 1.87868 A31 1.90131 -0.01253 0.00000 -0.02746 -0.02693 1.87438 A32 1.88902 -0.02496 0.00000 -0.01893 -0.01913 1.86989 A33 1.52024 0.03416 0.00000 -0.00492 -0.00535 1.51488 A34 1.97992 0.03269 0.00000 0.04662 0.04622 2.02615 A35 2.12800 0.00775 0.00000 0.01619 0.01593 2.14394 A36 1.97390 -0.04256 0.00000 -0.03393 -0.03404 1.93987 A37 1.88912 -0.02496 0.00000 -0.01894 -0.01914 1.86998 A38 1.90136 -0.01252 0.00000 -0.02744 -0.02692 1.87444 A39 1.52010 0.03414 0.00000 -0.00495 -0.00539 1.51471 A40 1.98016 0.03267 0.00000 0.04657 0.04617 2.02633 A41 1.97359 -0.04251 0.00000 -0.03382 -0.03393 1.93966 A42 2.12803 0.00774 0.00000 0.01617 0.01591 2.14394 A43 2.43619 -0.01185 0.00000 -0.01497 -0.01588 2.42031 A44 1.66945 0.05098 0.00000 0.06896 0.06885 1.73830 A45 2.06453 -0.02720 0.00000 -0.02661 -0.02716 2.03736 A46 2.43630 -0.01186 0.00000 -0.01499 -0.01590 2.42040 A47 1.66928 0.05100 0.00000 0.06901 0.06890 1.73817 A48 2.06460 -0.02721 0.00000 -0.02664 -0.02719 2.03740 A49 2.02215 -0.00843 0.00000 -0.05282 -0.05267 1.96947 D1 -0.96251 0.02503 0.00000 0.05959 0.06025 -0.90225 D2 3.14159 0.01050 0.00000 -0.01137 -0.01212 3.12947 D3 1.06480 0.02999 0.00000 0.04203 0.04208 1.10688 D4 2.16443 0.01290 0.00000 0.06439 0.06510 2.22953 D5 -0.01466 -0.00163 0.00000 -0.00657 -0.00727 -0.02193 D6 -2.09144 0.01786 0.00000 0.04684 0.04692 -2.04452 D7 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D8 3.12586 -0.01279 0.00000 0.00546 0.00538 3.13124 D9 -3.12599 0.01280 0.00000 -0.00545 -0.00537 -3.13135 D10 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00020 D11 3.05302 -0.01100 0.00000 -0.04220 -0.04269 3.01033 D12 -1.18498 -0.01403 0.00000 -0.04677 -0.04714 -1.23212 D13 0.92049 -0.02180 0.00000 -0.05644 -0.05713 0.86336 D14 -1.02324 0.01030 0.00000 0.03643 0.03648 -0.98676 D15 1.02194 0.00726 0.00000 0.03186 0.03202 1.05397 D16 3.12742 -0.00050 0.00000 0.02219 0.02203 -3.13373 D17 1.06059 -0.00443 0.00000 -0.01332 -0.01324 1.04735 D18 3.10578 -0.00747 0.00000 -0.01789 -0.01770 3.08808 D19 -1.07194 -0.01523 0.00000 -0.02756 -0.02769 -1.09962 D20 -0.98969 -0.00502 0.00000 -0.01768 -0.01703 -1.00671 D21 1.17085 0.01148 0.00000 0.01036 0.01087 1.18172 D22 -2.96822 0.03056 0.00000 0.02137 0.02181 -2.94642 D23 1.04422 -0.01009 0.00000 0.00827 0.00833 1.05255 D24 -3.07843 0.00641 0.00000 0.03631 0.03623 -3.04220 D25 -0.93431 0.02550 0.00000 0.04732 0.04716 -0.88715 D26 -3.12729 -0.00999 0.00000 -0.01082 -0.01083 -3.13812 D27 -0.96675 0.00650 0.00000 0.01722 0.01706 -0.94969 D28 1.17736 0.02559 0.00000 0.02823 0.02800 1.20536 D29 0.96255 -0.02504 0.00000 -0.05959 -0.06026 0.90229 D30 -2.16410 -0.01291 0.00000 -0.06441 -0.06512 -2.22922 D31 3.14156 -0.01050 0.00000 0.01137 0.01211 -3.12951 D32 0.01491 0.00162 0.00000 0.00655 0.00725 0.02217 D33 -1.06487 -0.02998 0.00000 -0.04203 -0.04207 -1.10694 D34 2.09167 -0.01786 0.00000 -0.04685 -0.04693 2.04474 D35 -0.92101 0.02180 0.00000 0.05644 0.05713 -0.86388 D36 -3.05358 0.01100 0.00000 0.04220 0.04269 -3.01090 D37 1.18438 0.01403 0.00000 0.04677 0.04714 1.23152 D38 -3.12780 0.00050 0.00000 -0.02221 -0.02205 3.13334 D39 1.02281 -0.01030 0.00000 -0.03644 -0.03649 0.98632 D40 -1.02242 -0.00726 0.00000 -0.03187 -0.03203 -1.05444 D41 1.07156 0.01524 0.00000 0.02756 0.02769 1.09925 D42 -1.06102 0.00444 0.00000 0.01332 0.01325 -1.04777 D43 -3.10624 0.00748 0.00000 0.01790 0.01771 -3.08853 D44 -1.17125 -0.01149 0.00000 -0.01039 -0.01090 -1.18214 D45 0.98891 0.00504 0.00000 0.01773 0.01707 1.00598 D46 2.96782 -0.03059 0.00000 -0.02143 -0.02187 2.94595 D47 3.07804 -0.00642 0.00000 -0.03633 -0.03625 3.04180 D48 -1.04499 0.01011 0.00000 -0.00821 -0.00828 -1.05327 D49 0.93392 -0.02552 0.00000 -0.04737 -0.04722 0.88670 D50 0.96631 -0.00651 0.00000 -0.01724 -0.01707 0.94924 D51 3.12647 0.01002 0.00000 0.01088 0.01089 3.13736 D52 -1.17781 -0.02561 0.00000 -0.02828 -0.02805 -1.20586 D53 0.00036 0.00001 0.00000 0.00000 0.00000 0.00036 D54 2.11964 0.00736 0.00000 0.01469 0.01477 2.13441 D55 -2.09112 0.00512 0.00000 0.01220 0.01241 -2.07871 D56 -2.11884 -0.00736 0.00000 -0.01469 -0.01478 -2.13362 D57 0.00044 0.00000 0.00000 -0.00001 0.00000 0.00044 D58 2.07287 -0.00224 0.00000 -0.00249 -0.00237 2.07050 D59 2.09196 -0.00511 0.00000 -0.01222 -0.01242 2.07954 D60 -2.07194 0.00224 0.00000 0.00247 0.00235 -2.06959 D61 0.00048 0.00000 0.00000 -0.00001 -0.00001 0.00047 D62 0.00041 -0.00001 0.00000 -0.00002 -0.00002 0.00039 D63 -2.11198 0.01235 0.00000 0.01803 0.01851 -2.09347 D64 1.65371 0.01224 0.00000 -0.02670 -0.02616 1.62755 D65 2.11251 -0.01235 0.00000 -0.01805 -0.01853 2.09398 D66 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D67 -2.51737 -0.00010 0.00000 -0.04472 -0.04467 -2.56204 D68 -1.65312 -0.01225 0.00000 0.02665 0.02612 -1.62700 D69 2.51768 0.00010 0.00000 0.04470 0.04464 2.56232 D70 0.00018 -0.00001 0.00000 -0.00002 -0.00002 0.00016 D71 1.54502 -0.00081 0.00000 -0.02554 -0.02559 1.51943 D72 -2.14995 0.02587 0.00000 0.03923 0.03952 -2.11043 D73 -0.38477 -0.00936 0.00000 0.00745 0.00744 -0.37733 D74 2.20345 0.01733 0.00000 0.07223 0.07254 2.27599 D75 -2.84270 -0.01708 0.00000 -0.05138 -0.05104 -2.89374 D76 -0.25448 0.00960 0.00000 0.01339 0.01406 -0.24042 D77 -1.54525 0.00081 0.00000 0.02555 0.02559 -1.51966 D78 2.14970 -0.02587 0.00000 -0.03922 -0.03950 2.11020 D79 2.84244 0.01710 0.00000 0.05139 0.05105 2.89350 D80 0.25421 -0.00959 0.00000 -0.01337 -0.01404 0.24017 D81 0.38451 0.00936 0.00000 -0.00746 -0.00744 0.37707 D82 -2.20372 -0.01733 0.00000 -0.07222 -0.07253 -2.27625 D83 -0.45106 0.01236 0.00000 0.03836 0.03811 -0.41295 D84 3.08785 -0.00607 0.00000 -0.00427 -0.00501 3.08284 D85 0.45110 -0.01235 0.00000 -0.03835 -0.03810 0.41301 D86 -3.08778 0.00608 0.00000 0.00428 0.00502 -3.08276 Item Value Threshold Converged? Maximum Force 0.301748 0.000450 NO RMS Force 0.029588 0.000300 NO Maximum Displacement 0.149585 0.001800 NO RMS Displacement 0.032405 0.001200 NO Predicted change in Energy=-7.266066D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.289589 0.698648 -0.655970 2 6 0 -1.191376 1.308610 0.003834 3 6 0 -1.191826 -1.308424 0.003096 4 6 0 -2.289796 -0.697701 -0.656414 5 1 0 -3.074204 1.308913 -1.116348 6 1 0 -3.074696 -1.307423 -1.117028 7 6 0 -1.009145 0.760426 1.399119 8 1 0 -0.057732 1.160039 1.839162 9 1 0 -1.858338 1.134003 2.029444 10 6 0 -1.009698 -0.761146 1.398730 11 1 0 -0.058787 -1.161691 1.838977 12 1 0 -1.859468 -1.134412 2.028473 13 1 0 -1.184947 -2.418004 -0.007137 14 1 0 -1.184085 2.418191 -0.005692 15 6 0 0.607842 -0.633853 -1.240288 16 1 0 0.526673 -1.120403 -2.230648 17 6 0 0.607805 0.634014 -1.240255 18 1 0 0.526492 1.120789 -2.230483 19 6 0 1.470181 1.176789 -0.132149 20 8 0 1.976676 2.232427 0.197569 21 6 0 1.469990 -1.176921 -0.132172 22 8 0 1.976238 -2.232660 0.197582 23 8 0 2.166159 -0.000114 0.222617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418967 0.000000 3 C 2.380713 2.617034 0.000000 4 C 1.396349 2.380701 1.418970 0.000000 5 H 1.095441 2.190855 3.412764 2.203029 0.000000 6 H 2.203019 3.412749 2.190863 1.095443 2.616337 7 C 2.422137 1.510144 2.502477 2.826910 3.300437 8 H 3.379312 2.162326 3.278813 3.828996 4.225672 9 H 2.754443 2.139725 3.242803 3.279501 3.377118 10 C 2.826820 2.502525 1.510125 2.422044 3.856546 11 H 3.829112 3.279161 2.162352 3.379300 4.891888 12 H 3.278925 3.242510 2.139667 2.754001 4.163571 13 H 3.369680 3.726636 1.109649 2.145156 4.323142 14 H 2.145187 1.109646 3.726633 3.369691 2.456949 15 C 3.242237 2.925438 2.289073 2.956568 4.164993 16 H 3.704037 3.720847 2.824571 3.254134 4.484368 17 C 2.956427 2.289080 2.925348 3.241980 3.745402 18 H 3.253861 2.824627 3.720561 3.703523 3.773818 19 C 3.826079 2.668286 3.644290 4.233910 4.651616 20 O 4.613245 3.305681 4.755507 5.245734 5.300060 21 C 4.233977 3.644067 2.668492 3.826287 5.272349 22 O 5.245798 4.755198 3.305853 4.613508 6.306831 23 O 4.594984 3.610217 3.610530 4.595091 5.564870 6 7 8 9 10 6 H 0.000000 7 C 3.856618 0.000000 8 H 4.891779 1.121835 0.000000 9 H 4.164178 1.121605 1.810819 0.000000 10 C 3.300254 1.521572 2.188874 2.170156 0.000000 11 H 4.225508 2.188878 2.321730 2.923161 1.121822 12 H 3.376521 2.170149 2.923456 2.268416 1.121612 13 H 2.456909 3.480069 4.181127 4.149442 2.179990 14 H 4.323156 2.179973 2.501021 2.499106 3.480086 15 C 3.745662 3.394869 3.625473 4.460774 3.097912 16 H 3.774253 4.367089 4.701627 5.377639 3.957511 17 C 4.164755 3.097871 3.194128 4.125867 3.395148 18 H 4.483811 3.957531 4.111553 4.882066 4.367236 19 C 5.272306 2.943670 2.494166 3.969048 3.499854 20 O 6.306748 3.539157 2.825537 4.389719 4.395759 21 C 4.652004 3.499182 3.417817 4.592463 2.943702 22 O 5.300585 4.394856 4.282782 5.421633 3.538916 23 O 5.565094 3.470610 2.984102 4.554933 3.471092 11 12 13 14 15 11 H 0.000000 12 H 1.810830 0.000000 13 H 2.500939 2.499259 0.000000 14 H 4.181466 4.149091 4.836196 0.000000 15 C 3.194508 4.125891 2.813885 3.748360 0.000000 16 H 4.111729 4.882006 3.091507 4.516500 1.106405 17 C 3.626372 4.460869 3.748247 2.813948 1.267868 18 H 4.702422 5.377495 4.516121 3.091767 2.016401 19 C 3.419293 4.593092 4.470780 2.932950 2.291294 20 O 4.284550 5.422529 5.627101 3.172733 3.486646 21 C 2.494558 3.969318 2.933362 4.470452 1.505371 22 O 2.825328 4.389869 3.173224 5.626667 2.548756 23 O 2.985342 4.555592 4.138706 4.138172 2.229365 16 17 18 19 20 16 H 0.000000 17 C 2.016294 0.000000 18 H 2.241192 1.106396 0.000000 19 C 3.251308 1.505389 2.301454 0.000000 20 O 4.386367 2.548738 3.038783 1.216397 0.000000 21 C 2.301444 2.291440 3.251548 2.353710 3.462529 22 O 3.038858 3.486804 4.386671 3.462536 4.465086 23 O 3.156180 2.229480 3.156363 1.412567 2.240708 21 22 23 21 C 0.000000 22 O 1.216392 0.000000 23 O 1.412586 2.240749 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.369596 -0.698697 -0.684516 2 6 0 1.284065 -1.308626 -0.004017 3 6 0 1.284531 1.308408 -0.004841 4 6 0 2.369810 0.697652 -0.685006 5 1 0 3.145345 -1.308986 -1.159650 6 1 0 3.145855 1.307351 -1.160418 7 6 0 1.128293 -0.760399 1.394452 8 1 0 0.185379 -1.159987 1.852443 9 1 0 1.989265 -1.133967 2.008595 10 6 0 1.128857 0.761173 1.394007 11 1 0 0.186457 1.161743 1.852169 12 1 0 1.990403 1.134448 2.007535 13 1 0 1.277473 2.417988 -0.014976 14 1 0 1.276583 -2.418208 -0.013370 15 6 0 -0.538365 0.633822 -1.213906 16 1 0 -0.475958 1.120341 -2.205640 17 6 0 -0.538343 -0.634046 -1.213835 18 1 0 -0.475800 -1.120851 -2.205411 19 6 0 -1.379587 -1.176777 -0.089582 20 8 0 -1.879761 -2.232399 0.249699 21 6 0 -1.379369 1.176933 -0.089679 22 8 0 -1.879271 2.232688 0.249570 23 8 0 -2.068710 0.000145 0.278263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2139629 0.8505543 0.6631851 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 467.7045658025 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000003 0.002674 0.000008 Ang= -0.31 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) = 0.510326196597E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 0.023874192 0.008974872 0.005236003 2 6 -0.056242243 0.012435370 0.015244677 3 6 -0.056248097 -0.012441084 0.015215230 4 6 0.023850950 -0.008982520 0.005241182 5 1 0.003486998 -0.001636659 -0.009462358 6 1 0.003493350 0.001639568 -0.009470064 7 6 0.022529467 -0.004727280 -0.012968589 8 1 0.000080602 -0.000823902 0.001408557 9 1 -0.000149276 0.002233458 -0.000653977 10 6 0.022531825 0.004736382 -0.012953335 11 1 0.000085612 0.000821587 0.001406735 12 1 -0.000146187 -0.002232958 -0.000650889 13 1 0.013676447 0.003345362 -0.008572237 14 1 0.013671456 -0.003343849 -0.008579363 15 6 -0.019812580 -0.195065569 -0.002778836 16 1 -0.010423487 -0.019697899 0.011376808 17 6 -0.019751563 0.195046372 -0.002705885 18 1 -0.010419074 0.019683618 0.011380094 19 6 0.021740665 -0.021107399 -0.040923842 20 8 -0.010844185 -0.000356672 0.008654136 21 6 0.021751521 0.021146362 -0.040931072 22 8 -0.010845672 0.000363714 0.008651850 23 8 0.024109281 -0.000010876 0.066835175 ------------------------------------------------------------------- Cartesian Forces: Max 0.195065569 RMS 0.037952084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.158908069 RMS 0.016342357 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 --- -0.05384 0.00048 0.00109 0.00861 0.00929 Eigenvalues --- 0.01147 0.01311 0.01400 0.01523 0.01727 Eigenvalues --- 0.01751 0.02135 0.02268 0.02735 0.02745 Eigenvalues --- 0.03421 0.03495 0.03763 0.03888 0.03943 Eigenvalues --- 0.04240 0.04466 0.05027 0.05158 0.05879 Eigenvalues --- 0.06487 0.06797 0.07079 0.07666 0.07975 Eigenvalues --- 0.08207 0.08971 0.10130 0.10552 0.11062 Eigenvalues --- 0.11125 0.11923 0.11987 0.18614 0.27484 Eigenvalues --- 0.27960 0.28812 0.28850 0.30679 0.32112 Eigenvalues --- 0.32125 0.32238 0.32987 0.33375 0.33671 Eigenvalues --- 0.35034 0.36356 0.36790 0.37659 0.37985 Eigenvalues --- 0.38057 0.38253 0.43344 0.61718 0.68253 Eigenvalues --- 1.13692 1.13858 1.26463 Eigenvectors required to have negative eigenvalues: R10 R6 D68 D64 A39 1 0.61951 0.61944 0.14703 -0.14701 -0.11957 A33 D67 D69 R1 R7 1 -0.11955 -0.10242 0.10240 -0.10032 -0.10032 RFO step: Lambda0=3.018295031D-03 Lambda=-8.40220436D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.03914415 RMS(Int)= 0.00179918 Iteration 2 RMS(Cart)= 0.00174263 RMS(Int)= 0.00089216 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00089216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68146 -0.01048 0.00000 -0.04871 -0.04837 2.63309 R2 2.63872 0.02763 0.00000 0.04070 0.04147 2.68019 R3 2.07008 0.00057 0.00000 0.00222 0.00222 2.07230 R4 2.85376 -0.00565 0.00000 -0.01806 -0.01808 2.83568 R5 2.09693 -0.00318 0.00000 -0.00645 -0.00645 2.09048 R6 4.32573 -0.01669 0.00000 0.08874 0.08854 4.41427 R7 2.68147 -0.01047 0.00000 -0.04871 -0.04837 2.63309 R8 2.85372 -0.00564 0.00000 -0.01805 -0.01806 2.83566 R9 2.09693 -0.00318 0.00000 -0.00645 -0.00645 2.09048 R10 4.32572 -0.01669 0.00000 0.08873 0.08852 4.41424 R11 2.07009 0.00057 0.00000 0.00221 0.00221 2.07230 R12 2.11996 0.00033 0.00000 0.00084 0.00084 2.12081 R13 2.11953 0.00049 0.00000 0.00325 0.00325 2.12277 R14 2.87535 0.00474 0.00000 0.00219 0.00215 2.87751 R15 2.11994 0.00033 0.00000 0.00085 0.00085 2.12079 R16 2.11954 0.00049 0.00000 0.00325 0.00325 2.12278 R17 2.09080 -0.00076 0.00000 -0.01493 -0.01493 2.07587 R18 2.39592 0.15891 0.00000 0.11306 0.11207 2.50800 R19 2.84474 0.00079 0.00000 -0.01665 -0.01674 2.82800 R20 2.09079 -0.00076 0.00000 -0.01493 -0.01493 2.07586 R21 2.84477 0.00081 0.00000 -0.01666 -0.01675 2.82803 R22 2.29866 -0.00248 0.00000 0.00183 0.00183 2.30049 R23 2.66937 0.02691 0.00000 0.00686 0.00707 2.67644 R24 2.29865 -0.00248 0.00000 0.00184 0.00184 2.30048 R25 2.66940 0.02690 0.00000 0.00685 0.00705 2.67645 A1 2.01543 0.00564 0.00000 0.01349 0.01217 2.02760 A2 2.10632 -0.00026 0.00000 0.01287 0.01346 2.11978 A3 2.16139 -0.00543 0.00000 -0.02620 -0.02561 2.13578 A4 1.94655 0.00197 0.00000 0.05634 0.05322 1.99978 A5 2.01632 0.01036 0.00000 0.03388 0.03079 2.04711 A6 1.80176 -0.00833 0.00000 -0.05452 -0.05350 1.74826 A7 1.94993 0.00326 0.00000 0.01930 0.01629 1.96622 A8 1.87583 0.00226 0.00000 -0.03030 -0.02869 1.84714 A9 1.85965 -0.01192 0.00000 -0.04286 -0.04257 1.81708 A10 1.94646 0.00197 0.00000 0.05634 0.05323 1.99969 A11 2.01627 0.01036 0.00000 0.03389 0.03081 2.04707 A12 1.80190 -0.00832 0.00000 -0.05451 -0.05350 1.74840 A13 1.94998 0.00326 0.00000 0.01930 0.01629 1.96627 A14 1.87589 0.00225 0.00000 -0.03031 -0.02870 1.84719 A15 1.85958 -0.01192 0.00000 -0.04286 -0.04257 1.81701 A16 2.01544 0.00563 0.00000 0.01347 0.01215 2.02759 A17 2.16137 -0.00542 0.00000 -0.02619 -0.02560 2.13577 A18 2.10633 -0.00026 0.00000 0.01288 0.01347 2.11980 A19 1.91288 -0.00137 0.00000 0.00687 0.00712 1.92000 A20 1.88281 -0.00417 0.00000 -0.01424 -0.01388 1.86893 A21 1.94198 0.00851 0.00000 0.01409 0.01297 1.95496 A22 1.87866 0.00103 0.00000 -0.00162 -0.00176 1.87689 A23 1.93545 0.00128 0.00000 0.00029 0.00074 1.93618 A24 1.91022 -0.00570 0.00000 -0.00637 -0.00630 1.90392 A25 1.94194 0.00851 0.00000 0.01411 0.01300 1.95494 A26 1.91295 -0.00138 0.00000 0.00686 0.00710 1.92006 A27 1.88275 -0.00416 0.00000 -0.01424 -0.01388 1.86886 A28 1.93547 0.00128 0.00000 0.00028 0.00073 1.93620 A29 1.91020 -0.00571 0.00000 -0.00637 -0.00630 1.90390 A30 1.87868 0.00103 0.00000 -0.00162 -0.00176 1.87692 A31 1.87438 -0.01048 0.00000 -0.05339 -0.05254 1.82184 A32 1.86989 -0.01248 0.00000 -0.01224 -0.01262 1.85727 A33 1.51488 0.01819 0.00000 0.00429 0.00453 1.51941 A34 2.02615 0.02057 0.00000 0.05837 0.05775 2.08390 A35 2.14394 0.00410 0.00000 0.00578 0.00502 2.14896 A36 1.93987 -0.02379 0.00000 -0.03028 -0.03041 1.90946 A37 1.86998 -0.01248 0.00000 -0.01226 -0.01264 1.85734 A38 1.87444 -0.01047 0.00000 -0.05337 -0.05251 1.82193 A39 1.51471 0.01817 0.00000 0.00426 0.00450 1.51921 A40 2.02633 0.02056 0.00000 0.05832 0.05770 2.08403 A41 1.93966 -0.02376 0.00000 -0.03018 -0.03031 1.90935 A42 2.14394 0.00409 0.00000 0.00576 0.00500 2.14894 A43 2.42031 -0.00781 0.00000 -0.02363 -0.02539 2.39493 A44 1.73830 0.03089 0.00000 0.06823 0.06771 1.80601 A45 2.03736 -0.01530 0.00000 -0.01095 -0.01166 2.02570 A46 2.42040 -0.00782 0.00000 -0.02366 -0.02542 2.39498 A47 1.73817 0.03091 0.00000 0.06828 0.06776 1.80594 A48 2.03740 -0.01531 0.00000 -0.01097 -0.01168 2.02572 A49 1.96947 -0.00780 0.00000 -0.04796 -0.04835 1.92113 D1 -0.90225 0.01880 0.00000 0.08355 0.08464 -0.81761 D2 3.12947 0.00305 0.00000 -0.02684 -0.02792 3.10155 D3 1.10688 0.01777 0.00000 0.04360 0.04352 1.15040 D4 2.22953 0.01340 0.00000 0.10148 0.10270 2.33223 D5 -0.02193 -0.00235 0.00000 -0.00892 -0.00986 -0.03179 D6 -2.04452 0.01237 0.00000 0.06152 0.06158 -1.98294 D7 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D8 3.13124 -0.00555 0.00000 0.01884 0.01851 -3.13343 D9 -3.13135 0.00555 0.00000 -0.01882 -0.01849 3.13334 D10 -0.00020 0.00000 0.00000 0.00003 0.00003 -0.00018 D11 3.01033 -0.01021 0.00000 -0.06363 -0.06449 2.94585 D12 -1.23212 -0.01207 0.00000 -0.06985 -0.07058 -1.30270 D13 0.86336 -0.01664 0.00000 -0.07831 -0.07950 0.78386 D14 -0.98676 0.00867 0.00000 0.04904 0.04924 -0.93752 D15 1.05397 0.00681 0.00000 0.04282 0.04315 1.09712 D16 -3.13373 0.00224 0.00000 0.03435 0.03423 -3.09951 D17 1.04735 -0.00258 0.00000 -0.01041 -0.01019 1.03716 D18 3.08808 -0.00444 0.00000 -0.01663 -0.01628 3.07180 D19 -1.09962 -0.00901 0.00000 -0.02510 -0.02520 -1.12483 D20 -1.00671 -0.00371 0.00000 -0.01831 -0.01755 -1.02426 D21 1.18172 0.00730 0.00000 0.01267 0.01337 1.19509 D22 -2.94642 0.01632 0.00000 0.01274 0.01348 -2.93294 D23 1.05255 -0.00450 0.00000 0.00622 0.00620 1.05875 D24 -3.04220 0.00651 0.00000 0.03720 0.03711 -3.00508 D25 -0.88715 0.01553 0.00000 0.03726 0.03723 -0.84992 D26 -3.13812 -0.00585 0.00000 -0.00992 -0.01013 3.13494 D27 -0.94969 0.00515 0.00000 0.02107 0.02079 -0.92890 D28 1.20536 0.01417 0.00000 0.02113 0.02090 1.22626 D29 0.90229 -0.01880 0.00000 -0.08355 -0.08463 0.81765 D30 -2.22922 -0.01341 0.00000 -0.10150 -0.10272 -2.33194 D31 -3.12951 -0.00305 0.00000 0.02684 0.02792 -3.10159 D32 0.02217 0.00234 0.00000 0.00889 0.00984 0.03200 D33 -1.10694 -0.01776 0.00000 -0.04359 -0.04351 -1.15045 D34 2.04474 -0.01237 0.00000 -0.06154 -0.06159 1.98314 D35 -0.86388 0.01664 0.00000 0.07831 0.07950 -0.78438 D36 -3.01090 0.01021 0.00000 0.06362 0.06449 -2.94641 D37 1.23152 0.01207 0.00000 0.06985 0.07059 1.30211 D38 3.13334 -0.00224 0.00000 -0.03436 -0.03424 3.09910 D39 0.98632 -0.00867 0.00000 -0.04905 -0.04926 0.93706 D40 -1.05444 -0.00681 0.00000 -0.04282 -0.04315 -1.09760 D41 1.09925 0.00901 0.00000 0.02511 0.02521 1.12446 D42 -1.04777 0.00258 0.00000 0.01042 0.01019 -1.03757 D43 -3.08853 0.00444 0.00000 0.01665 0.01630 -3.07224 D44 -1.18214 -0.00731 0.00000 -0.01271 -0.01340 -1.19554 D45 1.00598 0.00372 0.00000 0.01835 0.01759 1.02357 D46 2.94595 -0.01633 0.00000 -0.01279 -0.01353 2.93241 D47 3.04180 -0.00652 0.00000 -0.03723 -0.03714 3.00465 D48 -1.05327 0.00452 0.00000 -0.00617 -0.00615 -1.05942 D49 0.88670 -0.01554 0.00000 -0.03731 -0.03727 0.84943 D50 0.94924 -0.00516 0.00000 -0.02108 -0.02080 0.92843 D51 3.13736 0.00587 0.00000 0.00998 0.01019 -3.13564 D52 -1.20586 -0.01418 0.00000 -0.02116 -0.02094 -1.22679 D53 0.00036 0.00000 0.00000 -0.00001 -0.00001 0.00035 D54 2.13441 0.00507 0.00000 0.01881 0.01891 2.15333 D55 -2.07871 0.00354 0.00000 0.01299 0.01326 -2.06546 D56 -2.13362 -0.00507 0.00000 -0.01882 -0.01893 -2.15254 D57 0.00044 0.00000 0.00000 -0.00001 -0.00001 0.00043 D58 2.07050 -0.00153 0.00000 -0.00583 -0.00567 2.06483 D59 2.07954 -0.00354 0.00000 -0.01301 -0.01328 2.06627 D60 -2.06959 0.00153 0.00000 0.00581 0.00564 -2.06395 D61 0.00047 0.00000 0.00000 -0.00001 -0.00001 0.00045 D62 0.00039 0.00000 0.00000 -0.00002 -0.00002 0.00037 D63 -2.09347 0.00959 0.00000 0.04036 0.04117 -2.05231 D64 1.62755 0.00748 0.00000 -0.01019 -0.00961 1.61794 D65 2.09398 -0.00959 0.00000 -0.04038 -0.04119 2.05280 D66 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D67 -2.56204 -0.00211 0.00000 -0.05055 -0.05078 -2.61282 D68 -1.62700 -0.00749 0.00000 0.01014 0.00957 -1.61743 D69 2.56232 0.00211 0.00000 0.05052 0.05075 2.61308 D70 0.00016 -0.00001 0.00000 -0.00003 -0.00003 0.00014 D71 1.51943 -0.00539 0.00000 -0.05448 -0.05361 1.46582 D72 -2.11043 0.01507 0.00000 0.04154 0.04280 -2.06763 D73 -0.37733 -0.00550 0.00000 0.00588 0.00576 -0.37158 D74 2.27599 0.01496 0.00000 0.10189 0.10217 2.37815 D75 -2.89374 -0.01318 0.00000 -0.06780 -0.06709 -2.96082 D76 -0.24042 0.00727 0.00000 0.02822 0.02932 -0.21109 D77 -1.51966 0.00539 0.00000 0.05447 0.05360 -1.46606 D78 2.11020 -0.01507 0.00000 -0.04153 -0.04279 2.06741 D79 2.89350 0.01319 0.00000 0.06781 0.06710 2.96060 D80 0.24017 -0.00727 0.00000 -0.02819 -0.02929 0.21088 D81 0.37707 0.00550 0.00000 -0.00588 -0.00576 0.37131 D82 -2.27625 -0.01496 0.00000 -0.10188 -0.10215 -2.37840 D83 -0.41295 0.01155 0.00000 0.06115 0.06106 -0.35189 D84 3.08284 -0.00225 0.00000 0.00221 -0.00020 3.08264 D85 0.41301 -0.01154 0.00000 -0.06114 -0.06106 0.35195 D86 -3.08276 0.00226 0.00000 -0.00221 0.00020 -3.08256 Item Value Threshold Converged? Maximum Force 0.158908 0.000450 NO RMS Force 0.016342 0.000300 NO Maximum Displacement 0.155554 0.001800 NO RMS Displacement 0.038645 0.001200 NO Predicted change in Energy=-4.719116D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265264 0.709621 -0.670336 2 6 0 -1.231605 1.323814 0.033794 3 6 0 -1.232089 -1.323647 0.033030 4 6 0 -2.265496 -0.708673 -0.670793 5 1 0 -3.026312 1.297041 -1.197884 6 1 0 -3.026830 -1.295500 -1.198586 7 6 0 -0.988845 0.760987 1.403475 8 1 0 -0.025944 1.161531 1.818087 9 1 0 -1.820358 1.128444 2.063338 10 6 0 -0.989403 -0.761724 1.403086 11 1 0 -0.026985 -1.163195 1.817898 12 1 0 -1.821493 -1.128892 2.062390 13 1 0 -1.192035 -2.428966 0.012511 14 1 0 -1.191145 2.429131 0.013968 15 6 0 0.597862 -0.663517 -1.260033 16 1 0 0.470455 -1.202718 -2.208578 17 6 0 0.597854 0.663658 -1.259980 18 1 0 0.470335 1.203054 -2.208393 19 6 0 1.465876 1.160646 -0.146817 20 8 0 1.935385 2.224540 0.213285 21 6 0 1.465698 -1.160732 -0.146843 22 8 0 1.934974 -2.224710 0.213302 23 8 0 2.159737 -0.000095 0.274096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393372 0.000000 3 C 2.386703 2.647461 0.000000 4 C 1.418294 2.386709 1.393373 0.000000 5 H 1.096614 2.176860 3.406228 2.208972 0.000000 6 H 2.208968 3.406230 2.176871 1.096614 2.592542 7 C 2.435688 1.500578 2.506589 2.844702 3.347490 8 H 3.378021 2.159550 3.288970 3.835072 4.256365 9 H 2.801130 2.122227 3.237431 3.323946 3.481137 10 C 2.844602 2.506610 1.500569 2.435611 3.892628 11 H 3.835185 3.289279 2.159578 3.378033 4.913621 12 H 3.323380 3.237118 2.122175 2.800716 4.238646 13 H 3.386566 3.753049 1.106235 2.139773 4.325824 14 H 2.139795 1.106235 3.753050 3.386583 2.473469 15 C 3.229666 2.995066 2.335916 2.923707 4.120957 16 H 3.675240 3.782672 2.817461 3.177151 4.415617 17 C 2.923566 2.335932 2.994987 3.229428 3.679620 18 H 3.176885 2.817549 3.782386 3.674736 3.640947 19 C 3.794589 2.708440 3.671931 4.206191 4.615527 20 O 4.552057 3.297477 4.759729 5.199302 5.241192 21 C 4.206227 3.671654 2.708680 3.794824 5.227187 22 O 5.199338 4.759356 3.297682 4.552356 6.245681 23 O 4.579987 3.648517 3.648888 4.580129 5.544762 6 7 8 9 10 6 H 0.000000 7 C 3.892717 0.000000 8 H 4.913516 1.122282 0.000000 9 H 4.239249 1.123324 1.811399 0.000000 10 C 3.347346 1.522712 2.190751 2.167754 0.000000 11 H 4.256261 2.190754 2.324726 2.920281 1.122273 12 H 3.480597 2.167744 2.920568 2.257337 1.123329 13 H 2.473454 3.485953 4.184679 4.154016 2.180471 14 H 4.325842 2.180449 2.493862 2.507511 3.485958 15 C 3.679888 3.411910 3.632458 4.483716 3.101815 16 H 3.641386 4.362640 4.695755 5.378792 3.920431 17 C 4.120729 3.101787 3.179858 4.136208 3.412187 18 H 4.415048 3.920487 4.057161 4.847734 4.362793 19 C 5.227168 2.930664 2.467058 3.960449 3.482255 20 O 6.245610 3.479894 2.748125 4.327786 4.346008 21 C 4.615965 3.481562 3.388045 4.574209 2.930700 22 O 5.241790 4.345069 4.229322 5.363656 3.479640 23 O 5.545029 3.430498 2.917273 4.507343 3.431002 11 12 13 14 15 11 H 0.000000 12 H 1.811412 0.000000 13 H 2.493781 2.507670 0.000000 14 H 4.185002 4.153661 4.858097 0.000000 15 C 3.180216 4.136224 2.817785 3.793164 0.000000 16 H 4.057280 4.847643 3.033281 4.570662 1.098503 17 C 3.633339 4.483817 3.793055 2.817863 1.327175 18 H 4.696539 5.378664 4.570280 3.033589 2.097555 19 C 3.389540 4.574864 4.469362 2.948671 2.306570 20 O 4.231126 5.364590 5.610364 3.139550 3.507208 21 C 2.467451 3.960725 2.949128 4.468981 1.496514 22 O 2.747877 4.327932 3.140100 5.609865 2.529014 23 O 2.918541 4.508034 4.147556 4.146952 2.287604 16 17 18 19 20 16 H 0.000000 17 C 2.097482 0.000000 18 H 2.405773 1.098497 0.000000 19 C 3.290473 1.496526 2.289759 0.000000 20 O 4.444946 2.529003 3.009042 1.217367 0.000000 21 C 2.289765 2.306649 3.290626 2.321379 3.436622 22 O 3.009117 3.507296 4.445148 3.436623 4.449250 23 O 3.234756 2.287670 3.234872 1.416309 2.236746 21 22 23 21 C 0.000000 22 O 1.217364 0.000000 23 O 1.416319 2.236767 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.343876 -0.709713 -0.680392 2 6 0 1.316800 -1.323853 0.033353 3 6 0 1.317366 1.323608 0.032515 4 6 0 2.344151 0.708581 -0.680889 5 1 0 3.099956 -1.297173 -1.214991 6 1 0 3.100555 1.295368 -1.215767 7 6 0 1.086830 -0.760982 1.405222 8 1 0 0.127819 -1.161482 1.828796 9 1 0 1.924442 -1.128450 2.057319 10 6 0 1.087435 0.761729 1.404787 11 1 0 0.128936 1.163244 1.828536 12 1 0 1.925644 1.128886 2.056301 13 1 0 1.277160 2.428928 0.012341 14 1 0 1.276120 -2.429169 0.013934 15 6 0 -0.524574 0.663506 -1.243427 16 1 0 -0.405990 1.202678 -2.193132 17 6 0 -0.524610 -0.663669 -1.243339 18 1 0 -0.405949 -1.203094 -2.192884 19 6 0 -1.382241 -1.160599 -0.122125 20 8 0 -1.848411 -2.224467 0.242364 21 6 0 -1.381985 1.160780 -0.122214 22 8 0 -1.847850 2.224783 0.242259 23 8 0 -2.072111 0.000177 0.305203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2032714 0.8576871 0.6696322 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 467.6830734816 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000002 0.003810 0.000009 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) = 0.180751034299E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0000 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 0.014131506 -0.002460491 0.003135180 2 6 -0.046411107 0.014105411 0.015537733 3 6 -0.046415652 -0.014109325 0.015516022 4 6 0.014115986 0.002458645 0.003147907 5 1 0.004494386 -0.001829815 -0.008718046 6 1 0.004500562 0.001832199 -0.008724971 7 6 0.018574405 -0.005689141 -0.009540324 8 1 0.000010968 -0.001030950 0.001219962 9 1 0.000319169 0.001971404 -0.000004593 10 6 0.018577704 0.005692913 -0.009528546 11 1 0.000014403 0.001029431 0.001216998 12 1 0.000321467 -0.001972156 -0.000001656 13 1 0.011387902 0.001612455 -0.007114442 14 1 0.011384319 -0.001611697 -0.007119737 15 6 -0.005930448 -0.075934810 -0.001653024 16 1 -0.010059626 -0.013277085 0.009667876 17 6 -0.005886907 0.075928104 -0.001612317 18 1 -0.010055864 0.013267425 0.009667658 19 6 0.022266265 -0.013484367 -0.029438272 20 8 -0.008471100 0.001151007 0.006952039 21 6 0.022275197 0.013503831 -0.029441785 22 8 -0.008471599 -0.001148157 0.006950847 23 8 -0.000671939 -0.000004831 0.039885492 ------------------------------------------------------------------- Cartesian Forces: Max 0.075934810 RMS 0.018807134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064817686 RMS 0.007856475 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 --- -0.05077 0.00048 0.00109 0.00853 0.00927 Eigenvalues --- 0.01146 0.01310 0.01457 0.01516 0.01729 Eigenvalues --- 0.01737 0.02128 0.02269 0.02721 0.02730 Eigenvalues --- 0.03414 0.03501 0.03746 0.03882 0.03928 Eigenvalues --- 0.04231 0.04437 0.04990 0.05135 0.05664 Eigenvalues --- 0.06482 0.06786 0.07072 0.07589 0.07938 Eigenvalues --- 0.08096 0.08764 0.10019 0.10539 0.10822 Eigenvalues --- 0.11026 0.11672 0.11938 0.18552 0.27427 Eigenvalues --- 0.27911 0.28697 0.28772 0.30274 0.32100 Eigenvalues --- 0.32125 0.32237 0.32879 0.33370 0.33666 Eigenvalues --- 0.34884 0.36344 0.36786 0.37584 0.37943 Eigenvalues --- 0.38042 0.38250 0.43313 0.61617 0.68074 Eigenvalues --- 1.13650 1.13688 1.24067 Eigenvectors required to have negative eigenvalues: R10 R6 D68 D64 A39 1 0.61856 0.61847 0.15060 -0.15057 -0.12550 A33 R1 R7 D67 D69 1 -0.12549 -0.09935 -0.09934 -0.09909 0.09907 RFO step: Lambda0=8.180525817D-04 Lambda=-4.79919623D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.04665599 RMS(Int)= 0.00251697 Iteration 2 RMS(Cart)= 0.00258991 RMS(Int)= 0.00127466 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00127465 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00487 0.00000 -0.03666 -0.03612 2.59697 R2 2.68019 0.00959 0.00000 0.02887 0.03005 2.71024 R3 2.07230 0.00009 0.00000 0.00172 0.00172 2.07402 R4 2.83568 -0.00210 0.00000 -0.01392 -0.01387 2.82181 R5 2.09048 -0.00107 0.00000 -0.00516 -0.00516 2.08532 R6 4.41427 -0.00723 0.00000 0.07533 0.07497 4.48924 R7 2.63309 -0.00487 0.00000 -0.03666 -0.03612 2.59698 R8 2.83566 -0.00209 0.00000 -0.01392 -0.01386 2.82180 R9 2.09048 -0.00107 0.00000 -0.00517 -0.00517 2.08531 R10 4.41424 -0.00723 0.00000 0.07531 0.07495 4.48919 R11 2.07230 0.00009 0.00000 0.00172 0.00172 2.07402 R12 2.12081 0.00009 0.00000 0.00043 0.00043 2.12124 R13 2.12277 0.00041 0.00000 0.00335 0.00335 2.12613 R14 2.87751 0.00176 0.00000 0.00296 0.00310 2.88060 R15 2.12079 0.00009 0.00000 0.00044 0.00044 2.12123 R16 2.12278 0.00041 0.00000 0.00335 0.00335 2.12614 R17 2.07587 -0.00066 0.00000 -0.01014 -0.01014 2.06573 R18 2.50800 0.06482 0.00000 0.07756 0.07618 2.58418 R19 2.82800 0.00043 0.00000 -0.01185 -0.01187 2.81613 R20 2.07586 -0.00066 0.00000 -0.01013 -0.01013 2.06573 R21 2.82803 0.00044 0.00000 -0.01186 -0.01188 2.81614 R22 2.30049 -0.00020 0.00000 0.00209 0.00209 2.30258 R23 2.67644 0.00916 0.00000 -0.00132 -0.00127 2.67516 R24 2.30048 -0.00021 0.00000 0.00209 0.00209 2.30258 R25 2.67645 0.00916 0.00000 -0.00134 -0.00129 2.67516 A1 2.02760 0.00297 0.00000 0.01826 0.01685 2.04445 A2 2.11978 0.00074 0.00000 0.00851 0.00891 2.12869 A3 2.13578 -0.00370 0.00000 -0.02704 -0.02660 2.10917 A4 1.99978 0.00380 0.00000 0.05331 0.04809 2.04787 A5 2.04711 0.00563 0.00000 0.03650 0.03179 2.07890 A6 1.74826 -0.00735 0.00000 -0.07068 -0.06918 1.67908 A7 1.96622 0.00197 0.00000 0.02673 0.02275 1.98898 A8 1.84714 -0.00104 0.00000 -0.03792 -0.03578 1.81137 A9 1.81708 -0.00676 0.00000 -0.04745 -0.04691 1.77018 A10 1.99969 0.00380 0.00000 0.05332 0.04810 2.04779 A11 2.04707 0.00563 0.00000 0.03652 0.03182 2.07889 A12 1.74840 -0.00735 0.00000 -0.07068 -0.06918 1.67922 A13 1.96627 0.00197 0.00000 0.02673 0.02274 1.98901 A14 1.84719 -0.00104 0.00000 -0.03793 -0.03579 1.81140 A15 1.81701 -0.00676 0.00000 -0.04746 -0.04691 1.77010 A16 2.02759 0.00296 0.00000 0.01824 0.01684 2.04443 A17 2.13577 -0.00369 0.00000 -0.02702 -0.02659 2.10918 A18 2.11980 0.00074 0.00000 0.00852 0.00891 2.12871 A19 1.92000 0.00004 0.00000 0.00750 0.00777 1.92777 A20 1.86893 -0.00213 0.00000 -0.01270 -0.01233 1.85659 A21 1.95496 0.00363 0.00000 0.01716 0.01604 1.97100 A22 1.87689 0.00015 0.00000 -0.00421 -0.00437 1.87253 A23 1.93618 0.00065 0.00000 -0.00339 -0.00298 1.93320 A24 1.90392 -0.00261 0.00000 -0.00570 -0.00562 1.89830 A25 1.95494 0.00364 0.00000 0.01717 0.01605 1.97099 A26 1.92006 0.00003 0.00000 0.00749 0.00776 1.92781 A27 1.86886 -0.00213 0.00000 -0.01270 -0.01233 1.85653 A28 1.93620 0.00065 0.00000 -0.00340 -0.00298 1.93321 A29 1.90390 -0.00261 0.00000 -0.00570 -0.00561 1.89829 A30 1.87692 0.00015 0.00000 -0.00421 -0.00437 1.87255 A31 1.82184 -0.00824 0.00000 -0.08816 -0.08685 1.73499 A32 1.85727 -0.00489 0.00000 -0.00439 -0.00487 1.85240 A33 1.51941 0.00868 0.00000 0.02863 0.02934 1.54875 A34 2.08390 0.01144 0.00000 0.06548 0.06428 2.14819 A35 2.14896 0.00124 0.00000 -0.00786 -0.00870 2.14026 A36 1.90946 -0.01076 0.00000 -0.02231 -0.02240 1.88706 A37 1.85734 -0.00489 0.00000 -0.00443 -0.00491 1.85243 A38 1.82193 -0.00824 0.00000 -0.08812 -0.08681 1.73512 A39 1.51921 0.00867 0.00000 0.02861 0.02932 1.54853 A40 2.08403 0.01143 0.00000 0.06543 0.06424 2.14827 A41 1.90935 -0.01075 0.00000 -0.02224 -0.02233 1.88701 A42 2.14894 0.00124 0.00000 -0.00786 -0.00870 2.14024 A43 2.39493 -0.00397 0.00000 -0.02263 -0.02492 2.37001 A44 1.80601 0.01526 0.00000 0.05515 0.05363 1.85963 A45 2.02570 -0.00680 0.00000 0.00227 0.00091 2.02661 A46 2.39498 -0.00398 0.00000 -0.02266 -0.02495 2.37003 A47 1.80594 0.01527 0.00000 0.05519 0.05367 1.85960 A48 2.02572 -0.00681 0.00000 0.00226 0.00090 2.02663 A49 1.92113 -0.00475 0.00000 -0.03063 -0.03154 1.88958 D1 -0.81761 0.01307 0.00000 0.10536 0.10667 -0.71095 D2 3.10155 -0.00130 0.00000 -0.04504 -0.04612 3.05543 D3 1.15040 0.00913 0.00000 0.04138 0.04150 1.19189 D4 2.33223 0.01216 0.00000 0.14158 0.14300 2.47523 D5 -0.03179 -0.00222 0.00000 -0.00882 -0.00979 -0.04158 D6 -1.98294 0.00822 0.00000 0.07760 0.07783 -1.90511 D7 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D8 -3.13343 -0.00094 0.00000 0.03644 0.03577 -3.09767 D9 3.13334 0.00095 0.00000 -0.03641 -0.03573 3.09761 D10 -0.00018 0.00000 0.00000 0.00005 0.00005 -0.00013 D11 2.94585 -0.00877 0.00000 -0.08725 -0.08822 2.85763 D12 -1.30270 -0.00977 0.00000 -0.09543 -0.09628 -1.39898 D13 0.78386 -0.01221 0.00000 -0.10053 -0.10184 0.68202 D14 -0.93752 0.00653 0.00000 0.05978 0.06012 -0.87740 D15 1.09712 0.00553 0.00000 0.05160 0.05206 1.14918 D16 -3.09951 0.00308 0.00000 0.04649 0.04649 -3.05301 D17 1.03716 -0.00115 0.00000 -0.00539 -0.00515 1.03201 D18 3.07180 -0.00215 0.00000 -0.01357 -0.01321 3.05859 D19 -1.12483 -0.00459 0.00000 -0.01868 -0.01877 -1.14360 D20 -1.02426 -0.00194 0.00000 -0.01349 -0.01271 -1.03698 D21 1.19509 0.00420 0.00000 0.01135 0.01262 1.20770 D22 -2.93294 0.00696 0.00000 0.00152 0.00222 -2.93072 D23 1.05875 -0.00127 0.00000 0.00126 0.00126 1.06001 D24 -3.00508 0.00487 0.00000 0.02611 0.02660 -2.97849 D25 -0.84992 0.00764 0.00000 0.01627 0.01619 -0.83373 D26 3.13494 -0.00264 0.00000 -0.00735 -0.00784 3.12710 D27 -0.92890 0.00350 0.00000 0.01750 0.01749 -0.91141 D28 1.22626 0.00626 0.00000 0.00766 0.00709 1.23335 D29 0.81765 -0.01307 0.00000 -0.10534 -0.10665 0.71101 D30 -2.33194 -0.01216 0.00000 -0.14161 -0.14303 -2.47497 D31 -3.10159 0.00130 0.00000 0.04506 0.04614 -3.05546 D32 0.03200 0.00221 0.00000 0.00879 0.00975 0.04176 D33 -1.15045 -0.00913 0.00000 -0.04136 -0.04147 -1.19192 D34 1.98314 -0.00822 0.00000 -0.07763 -0.07786 1.90529 D35 -0.78438 0.01221 0.00000 0.10054 0.10185 -0.68252 D36 -2.94641 0.00877 0.00000 0.08726 0.08823 -2.85818 D37 1.30211 0.00977 0.00000 0.09544 0.09630 1.39841 D38 3.09910 -0.00308 0.00000 -0.04650 -0.04650 3.05260 D39 0.93706 -0.00653 0.00000 -0.05978 -0.06012 0.87694 D40 -1.09760 -0.00553 0.00000 -0.05160 -0.05205 -1.14965 D41 1.12446 0.00459 0.00000 0.01869 0.01878 1.14324 D42 -1.03757 0.00115 0.00000 0.00540 0.00516 -1.03242 D43 -3.07224 0.00215 0.00000 0.01358 0.01322 -3.05901 D44 -1.19554 -0.00420 0.00000 -0.01140 -0.01266 -1.20820 D45 1.02357 0.00195 0.00000 0.01352 0.01274 1.03631 D46 2.93241 -0.00697 0.00000 -0.00155 -0.00225 2.93017 D47 3.00465 -0.00488 0.00000 -0.02615 -0.02663 2.97802 D48 -1.05942 0.00128 0.00000 -0.00122 -0.00123 -1.06065 D49 0.84943 -0.00764 0.00000 -0.01630 -0.01622 0.83320 D50 0.92843 -0.00350 0.00000 -0.01752 -0.01751 0.91092 D51 -3.13564 0.00265 0.00000 0.00740 0.00789 -3.12775 D52 -1.22679 -0.00627 0.00000 -0.00768 -0.00710 -1.23390 D53 0.00035 0.00000 0.00000 -0.00001 -0.00001 0.00034 D54 2.15333 0.00316 0.00000 0.01965 0.01973 2.17305 D55 -2.06546 0.00211 0.00000 0.00892 0.00918 -2.05627 D56 -2.15254 -0.00316 0.00000 -0.01968 -0.01976 -2.17230 D57 0.00043 0.00000 0.00000 -0.00002 -0.00002 0.00041 D58 2.06483 -0.00105 0.00000 -0.01075 -0.01056 2.05427 D59 2.06627 -0.00211 0.00000 -0.00895 -0.00921 2.05705 D60 -2.06395 0.00105 0.00000 0.01071 0.01052 -2.05342 D61 0.00045 0.00000 0.00000 -0.00002 -0.00002 0.00043 D62 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00036 D63 -2.05231 0.00747 0.00000 0.07771 0.07933 -1.97298 D64 1.61794 0.00444 0.00000 0.02304 0.02354 1.64148 D65 2.05280 -0.00747 0.00000 -0.07773 -0.07934 1.97345 D66 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D67 -2.61282 -0.00302 0.00000 -0.05467 -0.05578 -2.66860 D68 -1.61743 -0.00445 0.00000 -0.02309 -0.02359 -1.64102 D69 2.61308 0.00302 0.00000 0.05463 0.05575 2.66882 D70 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00010 D71 1.46582 -0.00655 0.00000 -0.08034 -0.07864 1.38719 D72 -2.06763 0.00836 0.00000 0.04240 0.04437 -2.02327 D73 -0.37158 -0.00256 0.00000 0.00752 0.00696 -0.36461 D74 2.37815 0.01235 0.00000 0.13026 0.12997 2.50812 D75 -2.96082 -0.00923 0.00000 -0.07603 -0.07511 -3.03593 D76 -0.21109 0.00569 0.00000 0.04671 0.04790 -0.16320 D77 -1.46606 0.00655 0.00000 0.08032 0.07862 -1.38744 D78 2.06741 -0.00836 0.00000 -0.04241 -0.04437 2.02304 D79 2.96060 0.00923 0.00000 0.07606 0.07513 3.03573 D80 0.21088 -0.00568 0.00000 -0.04666 -0.04785 0.16303 D81 0.37131 0.00256 0.00000 -0.00751 -0.00695 0.36436 D82 -2.37840 -0.01235 0.00000 -0.13023 -0.12993 -2.50834 D83 -0.35189 0.00960 0.00000 0.08521 0.08536 -0.26653 D84 3.08264 -0.00099 0.00000 0.00335 0.00021 3.08286 D85 0.35195 -0.00960 0.00000 -0.08521 -0.08536 0.26659 D86 -3.08256 0.00099 0.00000 -0.00335 -0.00021 -3.08277 Item Value Threshold Converged? Maximum Force 0.064818 0.000450 NO RMS Force 0.007856 0.000300 NO Maximum Displacement 0.204522 0.001800 NO RMS Displacement 0.046271 0.001200 NO Predicted change in Energy=-3.130131D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.236394 0.717574 -0.689209 2 6 0 -1.277660 1.344017 0.070381 3 6 0 -1.278173 -1.343867 0.069597 4 6 0 -2.236646 -0.716623 -0.689670 5 1 0 -2.948416 1.280646 -1.306089 6 1 0 -2.948942 -1.279054 -1.306814 7 6 0 -0.977577 0.761796 1.412294 8 1 0 -0.003377 1.159299 1.803389 9 1 0 -1.788069 1.123839 2.103578 10 6 0 -0.978129 -0.762553 1.411907 11 1 0 -0.004387 -1.160970 1.803193 12 1 0 -1.789192 -1.124343 2.102661 13 1 0 -1.195779 -2.443532 0.028857 14 1 0 -1.194874 2.443680 0.030316 15 6 0 0.576101 -0.683673 -1.260506 16 1 0 0.376238 -1.280307 -2.154394 17 6 0 0.576125 0.683814 -1.260445 18 1 0 0.376189 1.280606 -2.154207 19 6 0 1.480917 1.147172 -0.170738 20 8 0 1.912455 2.221715 0.208480 21 6 0 1.480746 -1.147219 -0.170767 22 8 0 1.912056 -2.221839 0.208488 23 8 0 2.161160 -0.000079 0.303715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374256 0.000000 3 C 2.396563 2.687884 0.000000 4 C 1.434198 2.396575 1.374261 0.000000 5 H 1.097527 2.165666 3.401513 2.208092 0.000000 6 H 2.208096 3.401522 2.165682 1.097525 2.559700 7 C 2.450080 1.493239 2.515355 2.861683 3.397501 8 H 3.375579 2.158990 3.301057 3.836915 4.284487 9 H 2.857570 2.107816 3.238309 3.375019 3.605111 10 C 2.861590 2.515363 1.493234 2.450020 3.929910 11 H 3.837038 3.301337 2.159013 3.375617 4.929141 12 H 3.374491 3.237998 2.107767 2.857195 4.329821 13 H 3.404570 3.788662 1.103500 2.140538 4.327045 14 H 2.140542 1.103502 3.788666 3.404583 2.492696 15 C 3.193744 3.052739 2.375576 2.870276 4.035201 16 H 3.600575 3.817339 2.772589 3.048003 4.281521 17 C 2.870142 2.375602 3.052691 3.193539 3.575008 18 H 3.047756 2.772729 3.817077 3.600098 3.431079 19 C 3.777799 2.776082 3.724998 4.190859 4.574475 20 O 4.503469 3.311534 4.786728 5.162901 5.177605 21 C 4.190868 3.724677 2.776343 3.778053 5.176965 22 O 5.162911 4.786303 3.311749 4.503787 6.179444 23 O 4.565020 3.699530 3.699944 4.565189 5.508129 6 7 8 9 10 6 H 0.000000 7 C 3.930000 0.000000 8 H 4.929025 1.122510 0.000000 9 H 4.330392 1.125098 1.810110 0.000000 10 C 3.397399 1.524350 2.190187 2.166307 0.000000 11 H 4.284448 2.190190 2.320270 2.914122 1.122504 12 H 3.604647 2.166298 2.914399 2.248182 1.125103 13 H 2.492711 3.497948 4.189413 4.169102 2.187667 14 H 4.327057 2.187650 2.492606 2.528295 3.497957 15 C 3.575269 3.412793 3.622126 4.491488 3.092514 16 H 3.431503 4.327155 4.664744 5.347380 3.849790 17 C 4.034984 3.092508 3.154202 4.135177 3.413085 18 H 4.280938 3.849906 3.977606 4.778841 4.327337 19 C 5.176958 2.949356 2.469910 3.982377 3.492667 20 O 6.179376 3.454391 2.709774 4.300071 4.325456 21 C 4.574945 3.491959 3.379341 4.584267 2.949389 22 O 5.178251 4.324489 4.200558 5.336277 3.454114 23 O 5.508423 3.414831 2.877221 4.483203 3.415346 11 12 13 14 15 11 H 0.000000 12 H 1.810124 0.000000 13 H 2.492518 2.528450 0.000000 14 H 4.189732 4.168766 4.887213 0.000000 15 C 3.154526 4.135177 2.810537 3.818758 0.000000 16 H 3.977639 4.778695 2.931027 4.594500 1.093139 17 C 3.622996 4.491619 3.818669 2.810629 1.367487 18 H 4.665528 5.347296 4.594133 2.931403 2.167270 19 C 3.380836 4.584947 4.483045 2.980137 2.314796 20 O 4.202375 5.337248 5.608735 3.120337 3.519239 21 C 2.470289 3.982649 2.980615 4.482626 1.490232 22 O 2.709480 4.300189 3.120905 5.608193 2.511708 23 O 2.878488 4.483910 4.161135 4.160489 2.329485 16 17 18 19 20 16 H 0.000000 17 C 2.167226 0.000000 18 H 2.560913 1.093136 0.000000 19 C 3.323833 1.490238 2.274286 0.000000 20 O 4.495253 2.511705 2.971210 1.218472 0.000000 21 C 2.274298 2.314826 3.323916 2.294392 3.417590 22 O 2.971268 3.519275 4.495369 3.417592 4.443555 23 O 3.296549 2.329516 3.296613 1.415635 2.237699 21 22 23 21 C 0.000000 22 O 1.218471 0.000000 23 O 1.415636 2.237708 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.313642 -0.717713 -0.689034 2 6 0 1.358136 -1.344083 0.074672 3 6 0 1.358796 1.343801 0.073816 4 6 0 2.313973 0.716484 -0.689533 5 1 0 3.022983 -1.280841 -1.308944 6 1 0 3.023650 1.278859 -1.309739 7 6 0 1.063837 -0.761810 1.417844 8 1 0 0.091299 -1.159248 1.813119 9 1 0 1.877263 -1.123880 2.105659 10 6 0 1.064474 0.762540 1.417414 11 1 0 0.092439 1.161022 1.812858 12 1 0 1.878508 1.124301 2.104678 13 1 0 1.276291 2.443470 0.033401 14 1 0 1.275117 -2.443742 0.034991 15 6 0 -0.501195 0.683678 -1.248314 16 1 0 -0.305130 1.280277 -2.143066 17 6 0 -0.501296 -0.683809 -1.248217 18 1 0 -0.305225 -1.280636 -2.142811 19 6 0 -1.401438 -1.147088 -0.154632 20 8 0 -1.831408 -2.221597 0.226460 21 6 0 -1.401138 1.147303 -0.154721 22 8 0 -1.830758 2.221958 0.226350 23 8 0 -2.079577 0.000214 0.322702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1931963 0.8608235 0.6720122 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 467.4756144490 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.002968 0.000010 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.308876533122E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006653664 -0.009119078 0.000462000 2 6 -0.034793793 0.012250446 0.014399823 3 6 -0.034801101 -0.012251769 0.014381472 4 6 0.006648434 0.009118015 0.000480210 5 1 0.004537086 -0.001626404 -0.006595129 6 1 0.004542921 0.001628018 -0.006600458 7 6 0.013236368 -0.005544889 -0.006401974 8 1 0.000132761 -0.000934164 0.000554208 9 1 0.000725825 0.001482020 0.000501517 10 6 0.013239199 0.005547007 -0.006393130 11 1 0.000135148 0.000933751 0.000551513 12 1 0.000727622 -0.001483518 0.000504359 13 1 0.008283122 0.000744276 -0.004857660 14 1 0.008281630 -0.000744196 -0.004860787 15 6 0.003389613 -0.007622885 -0.003544381 16 1 -0.009228376 -0.007479586 0.007586970 17 6 0.003412872 0.007623493 -0.003527131 18 1 -0.009225560 0.007474010 0.007585317 19 6 0.017097259 -0.004685572 -0.017164101 20 8 -0.005049768 0.000708938 0.005003348 21 6 0.017101724 0.004690035 -0.017165183 22 8 -0.005049180 -0.000707364 0.005002525 23 8 -0.009997469 -0.000000584 0.020096671 ------------------------------------------------------------------- Cartesian Forces: Max 0.034801101 RMS 0.009778726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010443007 RMS 0.003488180 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 --- -0.05086 0.00048 0.00109 0.00843 0.00925 Eigenvalues --- 0.01145 0.01273 0.01501 0.01552 0.01710 Eigenvalues --- 0.01724 0.02115 0.02264 0.02703 0.02707 Eigenvalues --- 0.03347 0.03399 0.03701 0.03871 0.03913 Eigenvalues --- 0.04213 0.04393 0.04562 0.05087 0.05440 Eigenvalues --- 0.06470 0.06774 0.07061 0.07401 0.07870 Eigenvalues --- 0.07949 0.08389 0.09871 0.10490 0.10636 Eigenvalues --- 0.10878 0.11242 0.11844 0.18432 0.27348 Eigenvalues --- 0.27811 0.28402 0.28706 0.30092 0.32096 Eigenvalues --- 0.32124 0.32234 0.32853 0.33362 0.33654 Eigenvalues --- 0.34821 0.36330 0.36780 0.37458 0.37877 Eigenvalues --- 0.37979 0.38246 0.43231 0.61420 0.67750 Eigenvalues --- 1.13619 1.13681 1.23830 Eigenvectors required to have negative eigenvalues: R10 R6 D68 D64 A39 1 -0.61717 -0.61708 -0.15188 0.15185 0.12812 A33 D67 D69 R1 R7 1 0.12812 0.10213 -0.10210 0.09798 0.09797 RFO step: Lambda0=2.779875091D-06 Lambda=-2.75806848D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05922197 RMS(Int)= 0.00321836 Iteration 2 RMS(Cart)= 0.00347484 RMS(Int)= 0.00143884 Iteration 3 RMS(Cart)= 0.00000674 RMS(Int)= 0.00143882 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59697 -0.00059 0.00000 -0.00846 -0.00792 2.58905 R2 2.71024 -0.00235 0.00000 0.00321 0.00434 2.71458 R3 2.07402 -0.00007 0.00000 0.00162 0.00162 2.07564 R4 2.82181 -0.00019 0.00000 -0.00985 -0.00977 2.81205 R5 2.08532 0.00006 0.00000 -0.00447 -0.00447 2.08084 R6 4.48924 -0.00053 0.00000 0.01385 0.01347 4.50271 R7 2.59698 -0.00059 0.00000 -0.00848 -0.00794 2.58904 R8 2.82180 -0.00019 0.00000 -0.00985 -0.00976 2.81204 R9 2.08531 0.00006 0.00000 -0.00447 -0.00447 2.08084 R10 4.48919 -0.00053 0.00000 0.01384 0.01346 4.50265 R11 2.07402 -0.00007 0.00000 0.00162 0.00162 2.07564 R12 2.12124 -0.00002 0.00000 0.00090 0.00090 2.12214 R13 2.12613 0.00026 0.00000 0.00275 0.00275 2.12888 R14 2.88060 -0.00044 0.00000 0.00223 0.00244 2.88305 R15 2.12123 -0.00002 0.00000 0.00091 0.00091 2.12213 R16 2.12614 0.00026 0.00000 0.00275 0.00275 2.12889 R17 2.06573 -0.00043 0.00000 -0.00553 -0.00553 2.06020 R18 2.58418 0.01044 0.00000 0.03622 0.03541 2.61959 R19 2.81613 0.00174 0.00000 -0.00073 -0.00057 2.81556 R20 2.06573 -0.00043 0.00000 -0.00553 -0.00553 2.06020 R21 2.81614 0.00174 0.00000 -0.00074 -0.00058 2.81556 R22 2.30258 0.00039 0.00000 0.00123 0.00123 2.30381 R23 2.67516 0.00034 0.00000 -0.00755 -0.00798 2.66718 R24 2.30258 0.00039 0.00000 0.00123 0.00123 2.30381 R25 2.67516 0.00034 0.00000 -0.00756 -0.00798 2.66718 A1 2.04445 0.00142 0.00000 0.02122 0.02008 2.06453 A2 2.12869 0.00084 0.00000 -0.00152 -0.00153 2.12716 A3 2.10917 -0.00230 0.00000 -0.02169 -0.02161 2.08756 A4 2.04787 0.00361 0.00000 0.04031 0.03377 2.08164 A5 2.07890 0.00213 0.00000 0.03098 0.02578 2.10468 A6 1.67908 -0.00530 0.00000 -0.07563 -0.07415 1.60494 A7 1.98898 0.00083 0.00000 0.02914 0.02486 2.01383 A8 1.81137 -0.00242 0.00000 -0.04769 -0.04576 1.76561 A9 1.77018 -0.00315 0.00000 -0.04381 -0.04318 1.72699 A10 2.04779 0.00361 0.00000 0.04033 0.03379 2.08158 A11 2.07889 0.00213 0.00000 0.03100 0.02580 2.10469 A12 1.67922 -0.00530 0.00000 -0.07564 -0.07416 1.60506 A13 1.98901 0.00083 0.00000 0.02913 0.02485 2.01386 A14 1.81140 -0.00242 0.00000 -0.04771 -0.04578 1.76562 A15 1.77010 -0.00315 0.00000 -0.04380 -0.04317 1.72693 A16 2.04443 0.00142 0.00000 0.02122 0.02008 2.06451 A17 2.10918 -0.00230 0.00000 -0.02168 -0.02161 2.08757 A18 2.12871 0.00084 0.00000 -0.00152 -0.00153 2.12718 A19 1.92777 0.00037 0.00000 0.00169 0.00191 1.92968 A20 1.85659 -0.00056 0.00000 -0.00456 -0.00433 1.85226 A21 1.97100 0.00082 0.00000 0.01905 0.01828 1.98927 A22 1.87253 -0.00026 0.00000 -0.00650 -0.00665 1.86587 A23 1.93320 0.00046 0.00000 -0.00641 -0.00610 1.92709 A24 1.89830 -0.00096 0.00000 -0.00459 -0.00457 1.89373 A25 1.97099 0.00082 0.00000 0.01905 0.01828 1.98927 A26 1.92781 0.00037 0.00000 0.00168 0.00190 1.92972 A27 1.85653 -0.00056 0.00000 -0.00456 -0.00433 1.85220 A28 1.93321 0.00046 0.00000 -0.00641 -0.00611 1.92710 A29 1.89829 -0.00096 0.00000 -0.00459 -0.00457 1.89372 A30 1.87255 -0.00026 0.00000 -0.00651 -0.00665 1.86590 A31 1.73499 -0.00594 0.00000 -0.13127 -0.12942 1.60557 A32 1.85240 -0.00075 0.00000 0.00578 0.00538 1.85778 A33 1.54875 0.00297 0.00000 0.06517 0.06551 1.61426 A34 2.14819 0.00504 0.00000 0.06307 0.06049 2.20867 A35 2.14026 -0.00034 0.00000 -0.01626 -0.01604 2.12422 A36 1.88706 -0.00281 0.00000 -0.01204 -0.01240 1.87466 A37 1.85243 -0.00075 0.00000 0.00573 0.00532 1.85775 A38 1.73512 -0.00593 0.00000 -0.13121 -0.12937 1.60574 A39 1.54853 0.00297 0.00000 0.06516 0.06549 1.61402 A40 2.14827 0.00504 0.00000 0.06302 0.06043 2.20870 A41 1.88701 -0.00280 0.00000 -0.01200 -0.01235 1.87466 A42 2.14024 -0.00035 0.00000 -0.01624 -0.01602 2.12422 A43 2.37001 -0.00077 0.00000 -0.00984 -0.01211 2.35790 A44 1.85963 0.00518 0.00000 0.03390 0.03157 1.89121 A45 2.02661 -0.00245 0.00000 0.00275 0.00067 2.02729 A46 2.37003 -0.00077 0.00000 -0.00985 -0.01212 2.35791 A47 1.85960 0.00519 0.00000 0.03393 0.03160 1.89120 A48 2.02663 -0.00245 0.00000 0.00273 0.00065 2.02728 A49 1.88958 -0.00259 0.00000 -0.01043 -0.01171 1.87787 D1 -0.71095 0.00843 0.00000 0.11932 0.12041 -0.59054 D2 3.05543 -0.00280 0.00000 -0.05791 -0.05840 2.99703 D3 1.19189 0.00357 0.00000 0.03148 0.03195 1.22385 D4 2.47523 0.00967 0.00000 0.17060 0.17156 2.64680 D5 -0.04158 -0.00156 0.00000 -0.00662 -0.00724 -0.04882 D6 -1.90511 0.00481 0.00000 0.08276 0.08311 -1.82201 D7 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D8 -3.09767 0.00114 0.00000 0.05021 0.04951 -3.04815 D9 3.09761 -0.00114 0.00000 -0.05016 -0.04946 3.04815 D10 -0.00013 0.00000 0.00000 0.00007 0.00007 -0.00006 D11 2.85763 -0.00675 0.00000 -0.10776 -0.10855 2.74908 D12 -1.39898 -0.00719 0.00000 -0.11715 -0.11785 -1.51683 D13 0.68202 -0.00826 0.00000 -0.11483 -0.11580 0.56622 D14 -0.87740 0.00430 0.00000 0.06091 0.06135 -0.81605 D15 1.14918 0.00387 0.00000 0.05153 0.05205 1.20122 D16 -3.05301 0.00279 0.00000 0.05385 0.05409 -2.99892 D17 1.03201 -0.00040 0.00000 -0.00483 -0.00477 1.02724 D18 3.05859 -0.00083 0.00000 -0.01422 -0.01408 3.04451 D19 -1.14360 -0.00190 0.00000 -0.01190 -0.01203 -1.15563 D20 -1.03698 -0.00081 0.00000 -0.00558 -0.00533 -1.04231 D21 1.20770 0.00158 0.00000 0.00230 0.00439 1.21210 D22 -2.93072 0.00129 0.00000 -0.01287 -0.01341 -2.94414 D23 1.06001 0.00054 0.00000 -0.00171 -0.00172 1.05830 D24 -2.97849 0.00293 0.00000 0.00617 0.00801 -2.97048 D25 -0.83373 0.00264 0.00000 -0.00900 -0.00980 -0.84353 D26 3.12710 -0.00065 0.00000 -0.00422 -0.00484 3.12225 D27 -0.91141 0.00174 0.00000 0.00367 0.00488 -0.90652 D28 1.23335 0.00145 0.00000 -0.01150 -0.01293 1.22043 D29 0.71101 -0.00843 0.00000 -0.11930 -0.12039 0.59062 D30 -2.47497 -0.00967 0.00000 -0.17066 -0.17162 -2.64659 D31 -3.05546 0.00280 0.00000 0.05793 0.05843 -2.99703 D32 0.04176 0.00156 0.00000 0.00657 0.00719 0.04895 D33 -1.19192 -0.00357 0.00000 -0.03144 -0.03192 -1.22384 D34 1.90529 -0.00481 0.00000 -0.08281 -0.08315 1.82213 D35 -0.68252 0.00826 0.00000 0.11485 0.11582 -0.56670 D36 -2.85818 0.00675 0.00000 0.10779 0.10857 -2.74961 D37 1.39841 0.00719 0.00000 0.11718 0.11788 1.51629 D38 3.05260 -0.00279 0.00000 -0.05384 -0.05409 2.99851 D39 0.87694 -0.00430 0.00000 -0.06090 -0.06134 0.81560 D40 -1.14965 -0.00387 0.00000 -0.05151 -0.05203 -1.20169 D41 1.14324 0.00190 0.00000 0.01191 0.01204 1.15528 D42 -1.03242 0.00040 0.00000 0.00485 0.00479 -1.02763 D43 -3.05901 0.00083 0.00000 0.01424 0.01410 -3.04492 D44 -1.20820 -0.00158 0.00000 -0.00234 -0.00443 -1.21263 D45 1.03631 0.00081 0.00000 0.00562 0.00537 1.04168 D46 2.93017 -0.00129 0.00000 0.01288 0.01342 2.94359 D47 2.97802 -0.00293 0.00000 -0.00621 -0.00804 2.96998 D48 -1.06065 -0.00054 0.00000 0.00175 0.00175 -1.05889 D49 0.83320 -0.00264 0.00000 0.00901 0.00981 0.84301 D50 0.91092 -0.00174 0.00000 -0.00369 -0.00491 0.90601 D51 -3.12775 0.00065 0.00000 0.00427 0.00489 -3.12286 D52 -1.23390 -0.00145 0.00000 0.01152 0.01295 -1.22095 D53 0.00034 0.00000 0.00000 -0.00002 -0.00002 0.00032 D54 2.17305 0.00146 0.00000 0.01154 0.01156 2.18462 D55 -2.05627 0.00083 0.00000 -0.00290 -0.00273 -2.05900 D56 -2.17230 -0.00146 0.00000 -0.01158 -0.01161 -2.18392 D57 0.00041 0.00000 0.00000 -0.00003 -0.00003 0.00038 D58 2.05427 -0.00063 0.00000 -0.01447 -0.01432 2.03995 D59 2.05705 -0.00084 0.00000 0.00286 0.00268 2.05973 D60 -2.05342 0.00063 0.00000 0.01441 0.01426 -2.03916 D61 0.00043 0.00000 0.00000 -0.00003 -0.00003 0.00041 D62 0.00036 0.00000 0.00000 -0.00001 -0.00001 0.00034 D63 -1.97298 0.00555 0.00000 0.13273 0.13526 -1.83772 D64 1.64148 0.00212 0.00000 0.06975 0.06986 1.71135 D65 1.97345 -0.00555 0.00000 -0.13275 -0.13527 1.83818 D66 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D67 -2.66860 -0.00343 0.00000 -0.06298 -0.06540 -2.73400 D68 -1.64102 -0.00212 0.00000 -0.06980 -0.06991 -1.71093 D69 2.66882 0.00343 0.00000 0.06295 0.06536 2.73418 D70 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D71 1.38719 -0.00555 0.00000 -0.09792 -0.09660 1.29059 D72 -2.02327 0.00399 0.00000 0.03600 0.03734 -1.98592 D73 -0.36461 -0.00036 0.00000 0.01782 0.01658 -0.34803 D74 2.50812 0.00917 0.00000 0.15175 0.15052 2.65864 D75 -3.03593 -0.00555 0.00000 -0.07090 -0.07008 -3.10601 D76 -0.16320 0.00398 0.00000 0.06303 0.06386 -0.09934 D77 -1.38744 0.00555 0.00000 0.09791 0.09658 -1.29086 D78 2.02304 -0.00399 0.00000 -0.03602 -0.03735 1.98569 D79 3.03573 0.00556 0.00000 0.07094 0.07013 3.10586 D80 0.16303 -0.00398 0.00000 -0.06298 -0.06381 0.09922 D81 0.36436 0.00036 0.00000 -0.01778 -0.01654 0.34782 D82 -2.50834 -0.00917 0.00000 -0.15170 -0.15048 -2.65881 D83 -0.26653 0.00684 0.00000 0.10543 0.10574 -0.16079 D84 3.08286 -0.00054 0.00000 0.00538 0.00395 3.08681 D85 0.26659 -0.00684 0.00000 -0.10544 -0.10575 0.16084 D86 -3.08277 0.00054 0.00000 -0.00539 -0.00396 -3.08673 Item Value Threshold Converged? Maximum Force 0.010443 0.000450 NO RMS Force 0.003488 0.000300 NO Maximum Displacement 0.275977 0.001800 NO RMS Displacement 0.059186 0.001200 NO Predicted change in Energy=-2.017998D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.208735 0.718721 -0.719530 2 6 0 -1.325459 1.367596 0.102577 3 6 0 -1.325998 -1.367455 0.101778 4 6 0 -2.208997 -0.717771 -0.719979 5 1 0 -2.843906 1.261735 -1.432370 6 1 0 -2.844406 -1.260116 -1.433112 7 6 0 -0.974929 0.762437 1.416070 8 1 0 0.012944 1.153704 1.779554 9 1 0 -1.756831 1.120041 2.143995 10 6 0 -0.975468 -0.763205 1.415688 11 1 0 0.011983 -1.155361 1.779348 12 1 0 -1.757923 -1.120609 2.143122 13 1 0 -1.197354 -2.458995 0.034808 14 1 0 -1.196441 2.459134 0.036263 15 6 0 0.533352 -0.693034 -1.226843 16 1 0 0.230197 -1.342191 -2.048580 17 6 0 0.533416 0.693193 -1.226776 18 1 0 0.230233 1.342480 -2.048398 19 6 0 1.513893 1.138897 -0.197257 20 8 0 1.926981 2.217863 0.191911 21 6 0 1.513714 -1.138925 -0.197298 22 8 0 1.926586 -2.217965 0.191895 23 8 0 2.177518 -0.000076 0.307151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370064 0.000000 3 C 2.409544 2.735051 0.000000 4 C 1.436492 2.409563 1.370059 0.000000 5 H 1.098384 2.161701 3.401513 2.197510 0.000000 6 H 2.197516 3.401531 2.161706 1.098382 2.521851 7 C 2.466774 1.488070 2.527262 2.876916 3.443252 8 H 3.372016 2.156230 3.311185 3.832376 4.299967 9 H 2.926611 2.101132 3.247137 3.432834 3.740614 10 C 2.876840 2.527265 1.488069 2.466725 3.962685 11 H 3.832514 3.311438 2.156250 3.372072 4.930880 12 H 3.432368 3.246848 2.101090 2.926277 4.431599 13 H 3.419035 3.829335 1.101133 2.150578 4.325225 14 H 2.150582 1.101135 3.829342 3.419049 2.510934 15 C 3.125614 3.077130 2.382701 2.788907 3.907587 16 H 3.458630 3.793479 2.654510 2.846884 4.075567 17 C 2.788789 2.382733 3.077133 3.125459 3.431008 18 H 2.846670 2.654713 3.793265 3.458204 3.136294 19 C 3.782496 2.864284 3.799500 4.192894 4.531115 20 O 4.492471 3.362930 4.841953 5.153232 5.129701 21 C 4.192876 3.799142 2.864549 3.782743 5.126151 22 O 5.153222 4.841490 3.363152 4.492788 6.124062 23 O 4.561793 3.766062 3.766500 4.561972 5.461940 6 7 8 9 10 6 H 0.000000 7 C 3.962765 0.000000 8 H 4.930741 1.122989 0.000000 9 H 4.432117 1.126555 1.807223 0.000000 10 C 3.443184 1.525642 2.187213 2.165081 0.000000 11 H 4.299980 2.187216 2.309065 2.905017 1.122984 12 H 3.740236 2.165075 2.905281 2.240651 1.126559 13 H 2.510953 3.512119 4.190532 4.191799 2.198128 14 H 4.325238 2.198116 2.491149 2.559246 3.512138 15 C 3.431236 3.373173 3.566468 4.460351 3.043753 16 H 3.136674 4.229135 4.575074 5.252480 3.713490 17 C 3.907388 3.043770 3.085609 4.097503 3.373491 18 H 4.074984 3.713678 3.838759 4.644789 4.229364 19 C 5.126146 2.989779 2.482106 4.022369 3.523705 20 O 6.123984 3.469569 2.704918 4.311185 4.336889 21 C 4.531571 3.522994 3.378818 4.613139 2.989803 22 O 5.130350 4.335919 4.189373 5.340463 3.469281 23 O 5.462228 3.427689 2.860867 4.484168 3.428197 11 12 13 14 15 11 H 0.000000 12 H 1.807237 0.000000 13 H 2.491059 2.559395 0.000000 14 H 4.190848 4.191501 4.918130 0.000000 15 C 3.085896 4.097491 2.775919 3.811008 0.000000 16 H 3.838691 4.644576 2.761460 4.564202 1.090211 17 C 3.567327 4.460530 3.810964 2.776009 1.386227 18 H 4.575858 5.252468 4.563876 2.761907 2.215885 19 C 3.380283 4.613840 4.511046 3.023817 2.318939 20 O 4.191159 5.341455 5.626647 3.136591 3.525392 21 C 2.482458 4.022625 3.024293 4.510602 1.489930 22 O 2.704596 4.311274 3.137159 5.626080 2.505860 23 O 2.862095 4.484872 4.184520 4.183861 2.353000 16 17 18 19 20 16 H 0.000000 17 C 2.215872 0.000000 18 H 2.684670 1.090209 0.000000 19 C 3.351279 1.489932 2.261847 0.000000 20 O 4.535731 2.505857 2.943508 1.219123 0.000000 21 C 2.261852 2.318936 3.351308 2.277823 3.404454 22 O 2.943543 3.525393 4.535780 3.404450 4.435829 23 O 3.338083 2.353003 3.338111 1.411412 2.235018 21 22 23 21 C 0.000000 22 O 1.219123 0.000000 23 O 1.411411 2.235013 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291211 -0.718892 -0.702658 2 6 0 1.405763 -1.367683 0.117177 3 6 0 1.406502 1.367368 0.116311 4 6 0 2.291577 0.717600 -0.703142 5 1 0 2.928185 -1.261969 -1.413837 6 1 0 2.928869 1.259882 -1.414642 7 6 0 1.051879 -0.762465 1.429743 8 1 0 0.063040 -1.153652 1.790679 9 1 0 1.831869 -1.120107 2.159698 10 6 0 1.052528 0.763177 1.429325 11 1 0 0.064168 1.155413 1.790417 12 1 0 1.833124 1.120543 2.158772 13 1 0 1.278109 2.458916 0.048981 14 1 0 1.276838 -2.459213 0.050557 15 6 0 -0.449453 0.693048 -1.217101 16 1 0 -0.144125 1.342162 -2.038067 17 6 0 -0.449617 -0.693179 -1.217000 18 1 0 -0.144355 -1.342508 -2.037818 19 6 0 -1.432787 -1.138787 -0.190010 20 8 0 -1.846958 -2.217713 0.198115 21 6 0 -1.432444 1.139036 -0.190108 22 8 0 -1.846243 2.218116 0.197989 23 8 0 -2.097633 0.000247 0.312650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1913156 0.8581097 0.6687431 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 467.2767589530 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000001 0.004567 0.000007 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) = -0.517511654591E-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 0.006742434 -0.004929758 0.002803167 2 6 -0.027204846 0.003124586 0.007101024 3 6 -0.027201260 -0.003126515 0.007100630 4 6 0.006733697 0.004931339 0.002808033 5 1 0.003287099 -0.000988725 -0.003527909 6 1 0.003291191 0.000989735 -0.003531378 7 6 0.007193894 -0.004003154 -0.003352581 8 1 0.000277572 -0.000666741 -0.000104905 9 1 0.000868353 0.000936901 0.000640563 10 6 0.007194974 0.004004351 -0.003348242 11 1 0.000279278 0.000667107 -0.000106990 12 1 0.000869893 -0.000938441 0.000642898 13 1 0.004447871 0.000270369 -0.002362468 14 1 0.004448079 -0.000270976 -0.002364303 15 6 0.009723859 0.019436989 -0.005257222 16 1 -0.007124519 -0.002815983 0.005108232 17 6 0.009726987 -0.019434628 -0.005254788 18 1 -0.007122696 0.002814289 0.005107390 19 6 0.007671215 0.000679492 -0.007573415 20 8 -0.002023244 0.000691900 0.002281763 21 6 0.007672722 -0.000682213 -0.007571803 22 8 -0.002022985 -0.000691809 0.002280225 23 8 -0.007729566 0.000001885 0.008482079 ------------------------------------------------------------------- Cartesian Forces: Max 0.027204846 RMS 0.007195172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012995501 RMS 0.002325617 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 --- -0.05269 0.00048 0.00109 0.00779 0.00923 Eigenvalues --- 0.01143 0.01275 0.01478 0.01636 0.01669 Eigenvalues --- 0.01695 0.02094 0.02241 0.02670 0.02675 Eigenvalues --- 0.03250 0.03373 0.03611 0.03860 0.03893 Eigenvalues --- 0.04182 0.04223 0.04388 0.05000 0.05350 Eigenvalues --- 0.06447 0.06762 0.07015 0.07072 0.07779 Eigenvalues --- 0.07812 0.08145 0.09784 0.10373 0.10499 Eigenvalues --- 0.10654 0.10693 0.11681 0.18239 0.27213 Eigenvalues --- 0.27650 0.28091 0.28631 0.29991 0.32087 Eigenvalues --- 0.32124 0.32230 0.32802 0.33351 0.33635 Eigenvalues --- 0.34786 0.36319 0.36772 0.37273 0.37765 Eigenvalues --- 0.37946 0.38241 0.43139 0.61118 0.67407 Eigenvalues --- 1.13555 1.13668 1.23352 Eigenvectors required to have negative eigenvalues: R10 R6 D68 D64 D67 1 -0.61657 -0.61646 -0.12947 0.12946 0.11694 D69 A39 A33 R1 R7 1 -0.11690 0.10756 0.10756 0.10111 0.10111 RFO step: Lambda0=2.093789121D-03 Lambda=-1.22903923D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.05609868 RMS(Int)= 0.00192248 Iteration 2 RMS(Cart)= 0.00230080 RMS(Int)= 0.00087655 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00087655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58905 -0.00588 0.00000 -0.01032 -0.01053 2.57852 R2 2.71458 -0.00560 0.00000 -0.01434 -0.01477 2.69980 R3 2.07564 -0.00010 0.00000 0.00195 0.00195 2.07759 R4 2.81205 -0.00001 0.00000 0.00037 0.00034 2.81238 R5 2.08084 0.00039 0.00000 -0.00073 -0.00073 2.08012 R6 4.50271 0.00445 0.00000 -0.11370 -0.11355 4.38916 R7 2.58904 -0.00587 0.00000 -0.01028 -0.01050 2.57854 R8 2.81204 -0.00001 0.00000 0.00036 0.00033 2.81237 R9 2.08084 0.00040 0.00000 -0.00073 -0.00073 2.08011 R10 4.50265 0.00445 0.00000 -0.11368 -0.11353 4.38912 R11 2.07564 -0.00010 0.00000 0.00195 0.00195 2.07759 R12 2.12214 -0.00002 0.00000 0.00083 0.00083 2.12297 R13 2.12888 0.00011 0.00000 0.00036 0.00036 2.12924 R14 2.88305 -0.00248 0.00000 0.00239 0.00231 2.88536 R15 2.12213 -0.00002 0.00000 0.00083 0.00083 2.12296 R16 2.12889 0.00011 0.00000 0.00036 0.00036 2.12925 R17 2.06020 -0.00019 0.00000 0.00026 0.00026 2.06046 R18 2.61959 -0.01300 0.00000 -0.00415 -0.00254 2.61705 R19 2.81556 0.00115 0.00000 0.00223 0.00256 2.81812 R20 2.06020 -0.00019 0.00000 0.00026 0.00026 2.06046 R21 2.81556 0.00115 0.00000 0.00222 0.00254 2.81811 R22 2.30381 0.00066 0.00000 0.00018 0.00018 2.30399 R23 2.66718 -0.00108 0.00000 -0.00316 -0.00404 2.66314 R24 2.30381 0.00066 0.00000 0.00018 0.00018 2.30399 R25 2.66718 -0.00108 0.00000 -0.00315 -0.00404 2.66314 A1 2.06453 0.00088 0.00000 0.01291 0.01263 2.07716 A2 2.12716 0.00021 0.00000 -0.00469 -0.00476 2.12240 A3 2.08756 -0.00120 0.00000 -0.01076 -0.01080 2.07675 A4 2.08164 0.00260 0.00000 0.01824 0.01629 2.09793 A5 2.10468 0.00010 0.00000 0.01203 0.01070 2.11538 A6 1.60494 -0.00272 0.00000 -0.02201 -0.02129 1.58364 A7 2.01383 -0.00014 0.00000 0.00980 0.00804 2.02187 A8 1.76561 -0.00196 0.00000 -0.05503 -0.05481 1.71080 A9 1.72699 -0.00122 0.00000 -0.01631 -0.01627 1.71072 A10 2.08158 0.00260 0.00000 0.01824 0.01629 2.09787 A11 2.10469 0.00010 0.00000 0.01203 0.01070 2.11539 A12 1.60506 -0.00272 0.00000 -0.02204 -0.02132 1.58374 A13 2.01386 -0.00014 0.00000 0.00981 0.00805 2.02191 A14 1.76562 -0.00196 0.00000 -0.05505 -0.05483 1.71079 A15 1.72693 -0.00122 0.00000 -0.01629 -0.01625 1.71068 A16 2.06451 0.00088 0.00000 0.01292 0.01264 2.07714 A17 2.08757 -0.00120 0.00000 -0.01075 -0.01080 2.07677 A18 2.12718 0.00021 0.00000 -0.00471 -0.00477 2.12241 A19 1.92968 0.00036 0.00000 -0.00389 -0.00374 1.92594 A20 1.85226 0.00045 0.00000 0.00603 0.00612 1.85838 A21 1.98927 -0.00091 0.00000 0.00625 0.00582 1.99509 A22 1.86587 -0.00039 0.00000 -0.00485 -0.00491 1.86097 A23 1.92709 0.00072 0.00000 -0.00384 -0.00373 1.92337 A24 1.89373 -0.00024 0.00000 0.00008 0.00017 1.89390 A25 1.98927 -0.00091 0.00000 0.00624 0.00581 1.99508 A26 1.92972 0.00036 0.00000 -0.00389 -0.00375 1.92597 A27 1.85220 0.00045 0.00000 0.00604 0.00613 1.85834 A28 1.92710 0.00072 0.00000 -0.00384 -0.00373 1.92337 A29 1.89372 -0.00024 0.00000 0.00008 0.00018 1.89389 A30 1.86590 -0.00039 0.00000 -0.00485 -0.00491 1.86099 A31 1.60557 -0.00331 0.00000 -0.11795 -0.11716 1.48840 A32 1.85778 0.00039 0.00000 0.01199 0.01184 1.86962 A33 1.61426 -0.00011 0.00000 0.10573 0.10450 1.71875 A34 2.20867 0.00085 0.00000 0.02351 0.02136 2.23003 A35 2.12422 -0.00083 0.00000 -0.01486 -0.01204 2.11218 A36 1.87466 0.00132 0.00000 -0.00059 -0.00148 1.87318 A37 1.85775 0.00039 0.00000 0.01193 0.01178 1.86953 A38 1.60574 -0.00331 0.00000 -0.11793 -0.11714 1.48861 A39 1.61402 -0.00011 0.00000 0.10575 0.10452 1.71854 A40 2.20870 0.00085 0.00000 0.02347 0.02132 2.23001 A41 1.87466 0.00132 0.00000 -0.00057 -0.00145 1.87321 A42 2.12422 -0.00083 0.00000 -0.01484 -0.01202 2.11219 A43 2.35790 0.00015 0.00000 -0.00444 -0.00536 2.35253 A44 1.89121 0.00011 0.00000 0.00797 0.00769 1.89890 A45 2.02729 0.00020 0.00000 0.00410 0.00315 2.03044 A46 2.35791 0.00015 0.00000 -0.00446 -0.00538 2.35253 A47 1.89120 0.00011 0.00000 0.00798 0.00771 1.89891 A48 2.02728 0.00020 0.00000 0.00410 0.00315 2.03043 A49 1.87787 -0.00221 0.00000 -0.00054 -0.00151 1.87636 D1 -0.59054 0.00435 0.00000 0.06959 0.06987 -0.52067 D2 2.99703 -0.00213 0.00000 -0.03462 -0.03464 2.96239 D3 1.22385 0.00094 0.00000 -0.00394 -0.00395 1.21989 D4 2.64680 0.00572 0.00000 0.10089 0.10113 2.74793 D5 -0.04882 -0.00076 0.00000 -0.00331 -0.00338 -0.05220 D6 -1.82201 0.00231 0.00000 0.02736 0.02731 -1.79469 D7 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D8 -3.04815 0.00127 0.00000 0.03033 0.03020 -3.01795 D9 3.04815 -0.00127 0.00000 -0.03028 -0.03015 3.01800 D10 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D11 2.74908 -0.00412 0.00000 -0.07211 -0.07228 2.67680 D12 -1.51683 -0.00415 0.00000 -0.07643 -0.07657 -1.59340 D13 0.56622 -0.00468 0.00000 -0.06865 -0.06875 0.49747 D14 -0.81605 0.00204 0.00000 0.02726 0.02737 -0.78869 D15 1.20122 0.00201 0.00000 0.02294 0.02308 1.22431 D16 -2.99892 0.00148 0.00000 0.03072 0.03090 -2.96801 D17 1.02724 -0.00048 0.00000 -0.01845 -0.01843 1.00881 D18 3.04451 -0.00052 0.00000 -0.02278 -0.02271 3.02180 D19 -1.15563 -0.00104 0.00000 -0.01499 -0.01489 -1.17052 D20 -1.04231 0.00004 0.00000 0.00833 0.00814 -1.03417 D21 1.21210 -0.00029 0.00000 -0.01114 -0.00967 1.20243 D22 -2.94414 -0.00137 0.00000 -0.02739 -0.03004 -2.97418 D23 1.05830 0.00174 0.00000 0.01312 0.01338 1.07167 D24 -2.97048 0.00141 0.00000 -0.00634 -0.00444 -2.97492 D25 -0.84353 0.00033 0.00000 -0.02260 -0.02481 -0.86834 D26 3.12225 0.00066 0.00000 0.00279 0.00322 3.12547 D27 -0.90652 0.00033 0.00000 -0.01668 -0.01460 -0.92112 D28 1.22043 -0.00075 0.00000 -0.03294 -0.03497 1.18546 D29 0.59062 -0.00435 0.00000 -0.06958 -0.06986 0.52076 D30 -2.64659 -0.00572 0.00000 -0.10095 -0.10119 -2.74778 D31 -2.99703 0.00213 0.00000 0.03465 0.03467 -2.96236 D32 0.04895 0.00075 0.00000 0.00327 0.00334 0.05228 D33 -1.22384 -0.00094 0.00000 0.00398 0.00399 -1.21985 D34 1.82213 -0.00232 0.00000 -0.02740 -0.02734 1.79479 D35 -0.56670 0.00468 0.00000 0.06868 0.06878 -0.49793 D36 -2.74961 0.00412 0.00000 0.07215 0.07233 -2.67728 D37 1.51629 0.00415 0.00000 0.07648 0.07661 1.59290 D38 2.99851 -0.00148 0.00000 -0.03071 -0.03089 2.96762 D39 0.81560 -0.00204 0.00000 -0.02723 -0.02734 0.78826 D40 -1.20169 -0.00201 0.00000 -0.02291 -0.02306 -1.22474 D41 1.15528 0.00104 0.00000 0.01498 0.01489 1.17016 D42 -1.02763 0.00048 0.00000 0.01846 0.01844 -1.00919 D43 -3.04492 0.00052 0.00000 0.02278 0.02272 -3.02220 D44 -1.21263 0.00028 0.00000 0.01113 0.00967 -1.20296 D45 1.04168 -0.00004 0.00000 -0.00828 -0.00809 1.03359 D46 2.94359 0.00137 0.00000 0.02744 0.03009 2.97368 D47 2.96998 -0.00141 0.00000 0.00635 0.00444 2.97442 D48 -1.05889 -0.00174 0.00000 -0.01306 -0.01332 -1.07221 D49 0.84301 -0.00033 0.00000 0.02266 0.02486 0.86788 D50 0.90601 -0.00033 0.00000 0.01667 0.01459 0.92060 D51 -3.12286 -0.00066 0.00000 -0.00274 -0.00317 -3.12603 D52 -1.22095 0.00075 0.00000 0.03298 0.03501 -1.18594 D53 0.00032 0.00000 0.00000 -0.00002 -0.00002 0.00030 D54 2.18462 0.00036 0.00000 -0.00353 -0.00359 2.18103 D55 -2.05900 0.00016 0.00000 -0.01150 -0.01149 -2.07048 D56 -2.18392 -0.00037 0.00000 0.00348 0.00353 -2.18038 D57 0.00038 0.00000 0.00000 -0.00003 -0.00003 0.00035 D58 2.03995 -0.00020 0.00000 -0.00800 -0.00793 2.03201 D59 2.05973 -0.00016 0.00000 0.01145 0.01143 2.07116 D60 -2.03916 0.00020 0.00000 0.00794 0.00787 -2.03130 D61 0.00041 0.00000 0.00000 -0.00003 -0.00003 0.00037 D62 0.00034 0.00000 0.00000 -0.00003 -0.00003 0.00032 D63 -1.83772 0.00369 0.00000 0.13649 0.13694 -1.70079 D64 1.71135 0.00046 0.00000 0.12064 0.12012 1.83146 D65 1.83818 -0.00369 0.00000 -0.13650 -0.13695 1.70123 D66 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D67 -2.73400 -0.00322 0.00000 -0.01583 -0.01681 -2.75081 D68 -1.71093 -0.00046 0.00000 -0.12069 -0.12016 -1.83110 D69 2.73418 0.00322 0.00000 0.01582 0.01680 2.75098 D70 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D71 1.29059 -0.00317 0.00000 -0.07865 -0.07956 1.21102 D72 -1.98592 0.00143 0.00000 -0.00270 -0.00389 -1.98982 D73 -0.34803 0.00087 0.00000 -0.00415 -0.00427 -0.35230 D74 2.65864 0.00547 0.00000 0.07180 0.07140 2.73004 D75 -3.10601 -0.00261 0.00000 -0.02967 -0.02892 -3.13494 D76 -0.09934 0.00200 0.00000 0.04628 0.04675 -0.05259 D77 -1.29086 0.00317 0.00000 0.07864 0.07955 -1.21131 D78 1.98569 -0.00143 0.00000 0.00267 0.00387 1.98956 D79 3.10586 0.00261 0.00000 0.02971 0.02896 3.13482 D80 0.09922 -0.00199 0.00000 -0.04625 -0.04672 0.05251 D81 0.34782 -0.00087 0.00000 0.00418 0.00430 0.35212 D82 -2.65881 -0.00547 0.00000 -0.07178 -0.07138 -2.73019 D83 -0.16079 0.00356 0.00000 0.07537 0.07590 -0.08489 D84 3.08681 -0.00005 0.00000 0.01653 0.01683 3.10363 D85 0.16084 -0.00356 0.00000 -0.07538 -0.07592 0.08492 D86 -3.08673 0.00005 0.00000 -0.01655 -0.01684 -3.10358 Item Value Threshold Converged? Maximum Force 0.012996 0.000450 NO RMS Force 0.002326 0.000300 NO Maximum Displacement 0.259877 0.001800 NO RMS Displacement 0.055867 0.001200 NO Predicted change in Energy=-6.453308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.198316 0.714812 -0.750731 2 6 0 -1.360047 1.376179 0.098820 3 6 0 -1.360579 -1.376040 0.098041 4 6 0 -2.198580 -0.713862 -0.751164 5 1 0 -2.784114 1.247978 -1.513151 6 1 0 -2.784572 -1.246363 -1.513897 7 6 0 -0.975609 0.763052 1.399270 8 1 0 0.024542 1.150569 1.733361 9 1 0 -1.729320 1.120874 2.156527 10 6 0 -0.976123 -0.763814 1.398904 11 1 0 0.023646 -1.152170 1.733153 12 1 0 -1.730360 -1.121489 2.155710 13 1 0 -1.206603 -2.462796 0.014986 14 1 0 -1.205708 2.462936 0.016416 15 6 0 0.482367 -0.692351 -1.139171 16 1 0 0.098815 -1.360129 -1.911063 17 6 0 0.482472 0.692534 -1.139097 18 1 0 0.098922 1.360441 -1.910878 19 6 0 1.553830 1.136536 -0.201564 20 8 0 1.980916 2.218285 0.164376 21 6 0 1.553624 -1.136575 -0.201621 22 8 0 1.980480 -2.218416 0.164317 23 8 0 2.224687 -0.000092 0.292474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364492 0.000000 3 C 2.407048 2.752219 0.000000 4 C 1.428674 2.407048 1.364505 0.000000 5 H 1.099413 2.154728 3.392324 2.184557 0.000000 6 H 2.184565 3.392322 2.154743 1.099411 2.494341 7 C 2.473832 1.488250 2.533202 2.881198 3.462375 8 H 3.361800 2.153999 3.313093 3.819848 4.293936 9 H 2.972708 2.106110 3.256979 3.470033 3.820377 10 C 2.881149 2.533216 1.488244 2.473800 3.974443 11 H 3.820002 3.313336 2.154016 3.361879 4.917593 12 H 3.469638 3.256728 2.106071 2.972425 4.492807 13 H 3.415701 3.842955 1.100748 2.151691 4.312028 14 H 2.151679 1.100750 3.842965 3.415702 2.511387 15 C 3.052386 3.034127 2.322623 2.708965 3.817675 16 H 3.305838 3.695306 2.483261 2.653497 3.907920 17 C 2.708865 2.322646 3.034196 3.052291 3.334520 18 H 2.653314 2.483489 3.695163 3.305478 2.912513 19 C 3.815499 2.939104 3.859609 4.219788 4.533259 20 O 4.534737 3.446081 4.908072 5.186896 5.144036 21 C 4.219740 3.859231 2.939340 3.815719 5.120759 22 O 5.186856 4.907598 3.446254 4.535012 6.126267 23 O 4.600252 3.844728 3.845149 4.600428 5.468642 6 7 8 9 10 6 H 0.000000 7 C 3.974498 0.000000 8 H 4.917427 1.123428 0.000000 9 H 4.493259 1.126745 1.804435 0.000000 10 C 3.462333 1.526866 2.185876 2.166414 0.000000 11 H 4.293984 2.185878 2.302739 2.901528 1.123424 12 H 3.820075 2.166414 2.901777 2.242364 1.126748 13 H 2.511410 3.517911 4.186280 4.207390 2.203382 14 H 4.312025 2.203369 2.486709 2.579801 3.517939 15 C 3.334703 3.269186 3.443457 4.363596 2.928161 16 H 2.912834 4.076836 4.426166 5.103209 3.530859 17 C 3.817509 2.928187 2.944573 3.992072 3.269541 18 H 3.907372 3.531086 3.651035 4.465830 4.077111 19 C 5.120757 3.016658 2.466344 4.042266 3.545912 20 O 6.126195 3.519050 2.725643 4.351877 4.377335 21 C 4.533659 3.545201 3.363520 4.629758 3.016662 22 O 5.144610 4.376383 4.199721 5.374233 3.518746 23 O 5.468898 3.471207 2.870681 4.512807 3.471692 11 12 13 14 15 11 H 0.000000 12 H 1.804448 0.000000 13 H 2.486635 2.579947 0.000000 14 H 4.186584 4.207130 4.925732 0.000000 15 C 2.944844 3.992063 2.705397 3.760427 0.000000 16 H 3.650919 4.465588 2.574811 4.475799 1.090348 17 C 3.444310 4.363836 3.760450 2.705455 1.384885 18 H 4.426945 5.103272 4.475543 2.575270 2.226324 19 C 3.364932 4.630478 4.541154 3.069511 2.317750 20 O 4.201421 5.375228 5.665256 3.199425 3.523732 21 C 2.466663 4.042497 3.069956 4.540696 1.491283 22 O 2.725313 4.351923 3.199925 5.664691 2.504455 23 O 2.871832 4.513488 4.232690 4.232059 2.358921 16 17 18 19 20 16 H 0.000000 17 C 2.226331 0.000000 18 H 2.720571 1.090347 0.000000 19 C 3.357498 1.491279 2.255802 0.000000 20 O 4.544756 2.504455 2.929928 1.219220 0.000000 21 C 2.255801 2.317728 3.357500 2.273111 3.401708 22 O 2.929935 3.523711 4.544768 3.401706 4.436701 23 O 3.350315 2.358906 3.350326 1.409272 2.235404 21 22 23 21 C 0.000000 22 O 1.219220 0.000000 23 O 1.409272 2.235402 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.297514 -0.714975 -0.703546 2 6 0 1.446541 -1.376265 0.133339 3 6 0 1.447274 1.375953 0.132510 4 6 0 2.297883 0.713699 -0.704006 5 1 0 2.894655 -1.248198 -1.457075 6 1 0 2.895295 1.246143 -1.457868 7 6 0 1.042668 -0.763084 1.427859 8 1 0 0.037587 -1.150524 1.746908 9 1 0 1.784902 -1.120940 2.196352 10 6 0 1.043292 0.763783 1.427468 11 1 0 0.038644 1.152214 1.746663 12 1 0 1.786107 1.121424 2.195504 13 1 0 1.294636 2.462718 0.047129 14 1 0 1.293383 -2.463014 0.048652 15 6 0 -0.376940 0.692362 -1.132213 16 1 0 0.018203 1.360097 -1.898275 17 6 0 -0.377141 -0.692523 -1.132111 18 1 0 0.017907 -1.360474 -1.898033 19 6 0 -1.462481 -1.136431 -0.210757 20 8 0 -1.895087 -2.218143 0.148754 21 6 0 -1.462118 1.136680 -0.210859 22 8 0 -1.894346 2.218559 0.148606 23 8 0 -2.140601 0.000254 0.273131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2082256 0.8505359 0.6582727 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 467.5261517859 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000000 0.006719 0.000000 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.565542218488E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-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 -0.000451148 -0.001639089 -0.001229359 2 6 -0.016564026 0.002937918 0.011185199 3 6 -0.016576646 -0.002932352 0.011170799 4 6 -0.000442459 0.001631948 -0.001217668 5 1 0.001850550 -0.000406341 -0.001955846 6 1 0.001852900 0.000407235 -0.001957391 7 6 0.003332478 -0.003074979 -0.001561701 8 1 0.000137811 -0.000530729 -0.000178806 9 1 0.000645624 0.000559371 0.000340404 10 6 0.003333673 0.003077586 -0.001559444 11 1 0.000139137 0.000530968 -0.000180813 12 1 0.000647129 -0.000560183 0.000342581 13 1 0.001872518 -0.000200472 -0.000679403 14 1 0.001873979 0.000199902 -0.000680893 15 6 0.013525449 0.014371851 -0.009132249 16 1 -0.003804946 -0.001157185 0.002625971 17 6 0.013513344 -0.014368700 -0.009136925 18 1 -0.003804144 0.001158055 0.002626868 19 6 0.001614567 0.002033793 -0.002321467 20 8 -0.000359356 0.000454109 0.000872879 21 6 0.001613455 -0.002038769 -0.002319924 22 8 -0.000358250 -0.000453574 0.000872246 23 8 -0.003591640 -0.000000362 0.004074943 ------------------------------------------------------------------- Cartesian Forces: Max 0.016576646 RMS 0.005306688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011206622 RMS 0.001725227 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 --- -0.03929 0.00048 0.00109 0.00897 0.00921 Eigenvalues --- 0.01142 0.01336 0.01460 0.01623 0.01636 Eigenvalues --- 0.01983 0.02080 0.02225 0.02654 0.02657 Eigenvalues --- 0.03224 0.03354 0.03537 0.03855 0.03879 Eigenvalues --- 0.04128 0.04163 0.04354 0.04935 0.05388 Eigenvalues --- 0.06428 0.06757 0.06758 0.07044 0.07738 Eigenvalues --- 0.07756 0.08080 0.09789 0.10159 0.10273 Eigenvalues --- 0.10504 0.10575 0.11546 0.18109 0.27218 Eigenvalues --- 0.27545 0.27920 0.28597 0.29841 0.32084 Eigenvalues --- 0.32123 0.32228 0.32763 0.33338 0.33622 Eigenvalues --- 0.34749 0.36315 0.36767 0.37123 0.37656 Eigenvalues --- 0.37997 0.38238 0.43083 0.60886 0.67180 Eigenvalues --- 1.13547 1.13655 1.23144 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 D67 1 0.56677 0.56664 -0.14436 0.14432 -0.13522 D69 D74 D82 D1 D29 1 0.13516 0.12393 -0.12387 0.12353 -0.12352 RFO step: Lambda0=7.073152574D-03 Lambda=-7.34890737D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.907 Iteration 1 RMS(Cart)= 0.03106957 RMS(Int)= 0.00055143 Iteration 2 RMS(Cart)= 0.00083070 RMS(Int)= 0.00019123 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00019123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57852 0.00116 0.00000 0.05271 0.05252 2.63103 R2 2.69980 -0.00196 0.00000 -0.03415 -0.03455 2.66525 R3 2.07759 0.00017 0.00000 -0.00162 -0.00162 2.07597 R4 2.81238 0.00002 0.00000 -0.00246 -0.00240 2.80998 R5 2.08012 0.00051 0.00000 -0.00189 -0.00189 2.07822 R6 4.38916 0.01120 0.00000 -0.19200 -0.19192 4.19724 R7 2.57854 0.00115 0.00000 0.05258 0.05239 2.63093 R8 2.81237 0.00002 0.00000 -0.00242 -0.00236 2.81001 R9 2.08011 0.00051 0.00000 -0.00189 -0.00189 2.07822 R10 4.38912 0.01121 0.00000 -0.19157 -0.19149 4.19763 R11 2.07759 0.00017 0.00000 -0.00162 -0.00162 2.07597 R12 2.12297 -0.00011 0.00000 -0.00037 -0.00037 2.12260 R13 2.12924 -0.00003 0.00000 -0.00016 -0.00016 2.12908 R14 2.88536 -0.00262 0.00000 -0.00287 -0.00273 2.88263 R15 2.12296 -0.00011 0.00000 -0.00037 -0.00037 2.12259 R16 2.12925 -0.00003 0.00000 -0.00016 -0.00016 2.12908 R17 2.06046 0.00019 0.00000 -0.00130 -0.00130 2.05915 R18 2.61705 -0.00824 0.00000 0.00070 0.00116 2.61821 R19 2.81812 0.00068 0.00000 0.00678 0.00684 2.82496 R20 2.06046 0.00019 0.00000 -0.00128 -0.00128 2.05918 R21 2.81811 0.00068 0.00000 0.00683 0.00688 2.82499 R22 2.30399 0.00054 0.00000 0.00084 0.00084 2.30483 R23 2.66314 -0.00002 0.00000 -0.00654 -0.00670 2.65644 R24 2.30399 0.00054 0.00000 0.00084 0.00084 2.30483 R25 2.66314 -0.00002 0.00000 -0.00652 -0.00668 2.65646 A1 2.07716 -0.00051 0.00000 -0.00894 -0.00923 2.06793 A2 2.12240 0.00049 0.00000 -0.00897 -0.00884 2.11356 A3 2.07675 -0.00006 0.00000 0.01877 0.01890 2.09565 A4 2.09793 0.00164 0.00000 -0.00766 -0.00773 2.09020 A5 2.11538 -0.00057 0.00000 -0.00994 -0.01024 2.10515 A6 1.58364 -0.00034 0.00000 -0.01086 -0.01061 1.57304 A7 2.02187 -0.00024 0.00000 0.01351 0.01379 2.03567 A8 1.71080 -0.00138 0.00000 0.04091 0.04056 1.75136 A9 1.71072 -0.00076 0.00000 -0.01777 -0.01804 1.69268 A10 2.09787 0.00164 0.00000 -0.00761 -0.00768 2.09020 A11 2.11539 -0.00058 0.00000 -0.00990 -0.01021 2.10518 A12 1.58374 -0.00034 0.00000 -0.01093 -0.01067 1.57307 A13 2.02191 -0.00024 0.00000 0.01345 0.01373 2.03564 A14 1.71079 -0.00138 0.00000 0.04097 0.04062 1.75141 A15 1.71068 -0.00076 0.00000 -0.01782 -0.01809 1.69260 A16 2.07714 -0.00051 0.00000 -0.00896 -0.00926 2.06789 A17 2.07677 -0.00006 0.00000 0.01877 0.01890 2.09567 A18 2.12241 0.00049 0.00000 -0.00895 -0.00881 2.11359 A19 1.92594 0.00007 0.00000 0.00198 0.00216 1.92810 A20 1.85838 0.00018 0.00000 0.00229 0.00246 1.86084 A21 1.99509 -0.00011 0.00000 -0.00363 -0.00423 1.99086 A22 1.86097 -0.00015 0.00000 0.00014 0.00004 1.86101 A23 1.92337 0.00019 0.00000 -0.00194 -0.00175 1.92162 A24 1.89390 -0.00019 0.00000 0.00158 0.00174 1.89564 A25 1.99508 -0.00011 0.00000 -0.00361 -0.00421 1.99088 A26 1.92597 0.00007 0.00000 0.00195 0.00214 1.92811 A27 1.85834 0.00018 0.00000 0.00228 0.00245 1.86078 A28 1.92337 0.00019 0.00000 -0.00193 -0.00174 1.92163 A29 1.89389 -0.00019 0.00000 0.00157 0.00173 1.89563 A30 1.86099 -0.00015 0.00000 0.00015 0.00005 1.86104 A31 1.48840 -0.00084 0.00000 0.03198 0.03193 1.52033 A32 1.86962 -0.00018 0.00000 0.01039 0.01046 1.88008 A33 1.71875 -0.00140 0.00000 -0.00490 -0.00492 1.71384 A34 2.23003 0.00019 0.00000 0.00119 0.00062 2.23065 A35 2.11218 -0.00052 0.00000 -0.01551 -0.01582 2.09637 A36 1.87318 0.00121 0.00000 -0.00227 -0.00242 1.87075 A37 1.86953 -0.00018 0.00000 0.01078 0.01085 1.88038 A38 1.48861 -0.00084 0.00000 0.03164 0.03158 1.52019 A39 1.71854 -0.00140 0.00000 -0.00465 -0.00466 1.71388 A40 2.23001 0.00019 0.00000 0.00121 0.00063 2.23065 A41 1.87321 0.00121 0.00000 -0.00232 -0.00248 1.87072 A42 2.11219 -0.00051 0.00000 -0.01557 -0.01587 2.09632 A43 2.35253 0.00047 0.00000 -0.00693 -0.00705 2.34549 A44 1.89890 -0.00073 0.00000 0.00223 0.00235 1.90125 A45 2.03044 0.00035 0.00000 0.00548 0.00537 2.03581 A46 2.35253 0.00047 0.00000 -0.00688 -0.00700 2.34552 A47 1.89891 -0.00073 0.00000 0.00221 0.00232 1.90123 A48 2.03043 0.00035 0.00000 0.00546 0.00535 2.03579 A49 1.87636 -0.00083 0.00000 0.00187 0.00178 1.87814 D1 -0.52067 0.00214 0.00000 -0.04420 -0.04414 -0.56480 D2 2.96239 -0.00065 0.00000 -0.03269 -0.03282 2.92956 D3 1.21989 0.00052 0.00000 -0.00394 -0.00422 1.21568 D4 2.74793 0.00285 0.00000 -0.05344 -0.05326 2.69467 D5 -0.05220 0.00006 0.00000 -0.04193 -0.04194 -0.09414 D6 -1.79469 0.00124 0.00000 -0.01318 -0.01334 -1.80803 D7 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D8 -3.01795 0.00065 0.00000 -0.00703 -0.00703 -3.02498 D9 3.01800 -0.00065 0.00000 0.00701 0.00701 3.02500 D10 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D11 2.67680 -0.00168 0.00000 0.03995 0.03988 2.71668 D12 -1.59340 -0.00172 0.00000 0.04237 0.04239 -1.55101 D13 0.49747 -0.00190 0.00000 0.04374 0.04372 0.54119 D14 -0.78869 0.00088 0.00000 0.02487 0.02467 -0.76402 D15 1.22431 0.00084 0.00000 0.02728 0.02717 1.25148 D16 -2.96801 0.00066 0.00000 0.02865 0.02850 -2.93951 D17 1.00881 -0.00078 0.00000 0.02973 0.02986 1.03867 D18 3.02180 -0.00082 0.00000 0.03215 0.03237 3.05417 D19 -1.17052 -0.00100 0.00000 0.03352 0.03370 -1.13682 D20 -1.03417 -0.00071 0.00000 -0.01115 -0.01145 -1.04562 D21 1.20243 -0.00081 0.00000 0.00194 0.00201 1.20444 D22 -2.97418 -0.00142 0.00000 -0.00984 -0.00995 -2.98413 D23 1.07167 0.00077 0.00000 -0.01676 -0.01714 1.05453 D24 -2.97492 0.00067 0.00000 -0.00367 -0.00368 -2.97860 D25 -0.86834 0.00005 0.00000 -0.01545 -0.01564 -0.88398 D26 3.12547 0.00001 0.00000 0.00263 0.00220 3.12767 D27 -0.92112 -0.00009 0.00000 0.01572 0.01566 -0.90546 D28 1.18546 -0.00070 0.00000 0.00394 0.00371 1.18916 D29 0.52076 -0.00214 0.00000 0.04413 0.04406 0.56482 D30 -2.74778 -0.00286 0.00000 0.05339 0.05321 -2.69458 D31 -2.96236 0.00065 0.00000 0.03269 0.03282 -2.92954 D32 0.05228 -0.00007 0.00000 0.04195 0.04196 0.09424 D33 -1.21985 -0.00052 0.00000 0.00384 0.00412 -1.21573 D34 1.79479 -0.00124 0.00000 0.01310 0.01326 1.80805 D35 -0.49793 0.00190 0.00000 -0.04356 -0.04354 -0.54146 D36 -2.67728 0.00167 0.00000 -0.03979 -0.03971 -2.71700 D37 1.59290 0.00172 0.00000 -0.04220 -0.04221 1.55068 D38 2.96762 -0.00066 0.00000 -0.02855 -0.02840 2.93921 D39 0.78826 -0.00088 0.00000 -0.02478 -0.02458 0.76368 D40 -1.22474 -0.00084 0.00000 -0.02719 -0.02708 -1.25182 D41 1.17016 0.00100 0.00000 -0.03338 -0.03356 1.13660 D42 -1.00919 0.00078 0.00000 -0.02960 -0.02973 -1.03893 D43 -3.02220 0.00083 0.00000 -0.03201 -0.03223 -3.05443 D44 -1.20296 0.00081 0.00000 -0.00145 -0.00152 -1.20449 D45 1.03359 0.00071 0.00000 0.01168 0.01198 1.04557 D46 2.97368 0.00142 0.00000 0.01022 0.01033 2.98401 D47 2.97442 -0.00066 0.00000 0.00411 0.00412 2.97854 D48 -1.07221 -0.00077 0.00000 0.01725 0.01762 -1.05459 D49 0.86788 -0.00005 0.00000 0.01579 0.01597 0.88385 D50 0.92060 0.00009 0.00000 -0.01522 -0.01516 0.90544 D51 -3.12603 -0.00001 0.00000 -0.00208 -0.00166 -3.12769 D52 -1.18594 0.00070 0.00000 -0.00354 -0.00331 -1.18925 D53 0.00030 0.00000 0.00000 -0.00013 -0.00013 0.00017 D54 2.18103 0.00016 0.00000 -0.00184 -0.00188 2.17916 D55 -2.07048 -0.00003 0.00000 -0.00183 -0.00178 -2.07227 D56 -2.18038 -0.00016 0.00000 0.00157 0.00161 -2.17877 D57 0.00035 0.00000 0.00000 -0.00013 -0.00013 0.00021 D58 2.03201 -0.00019 0.00000 -0.00013 -0.00004 2.03198 D59 2.07116 0.00002 0.00000 0.00158 0.00153 2.07269 D60 -2.03130 0.00018 0.00000 -0.00013 -0.00022 -2.03151 D61 0.00037 0.00000 0.00000 -0.00012 -0.00012 0.00025 D62 0.00032 0.00000 0.00000 -0.00025 -0.00026 0.00006 D63 -1.70079 0.00119 0.00000 -0.05170 -0.05190 -1.75269 D64 1.83146 -0.00116 0.00000 -0.00204 -0.00211 1.82936 D65 1.70123 -0.00119 0.00000 0.05133 0.05153 1.75276 D66 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D67 -2.75081 -0.00234 0.00000 0.04954 0.04967 -2.70114 D68 -1.83110 0.00116 0.00000 0.00196 0.00202 -1.82907 D69 2.75098 0.00234 0.00000 -0.04949 -0.04963 2.70136 D70 0.00005 0.00000 0.00000 0.00017 0.00017 0.00022 D71 1.21102 -0.00090 0.00000 -0.01607 -0.01615 1.19487 D72 -1.98982 0.00118 0.00000 0.00184 0.00178 -1.98804 D73 -0.35230 0.00100 0.00000 -0.04849 -0.04824 -0.40054 D74 2.73004 0.00308 0.00000 -0.03057 -0.03032 2.69973 D75 -3.13494 -0.00130 0.00000 -0.00737 -0.00741 3.14084 D76 -0.05259 0.00077 0.00000 0.01055 0.01052 -0.04207 D77 -1.21131 0.00090 0.00000 0.01635 0.01643 -1.19488 D78 1.98956 -0.00118 0.00000 -0.00162 -0.00155 1.98800 D79 3.13482 0.00130 0.00000 0.00713 0.00718 -3.14119 D80 0.05251 -0.00077 0.00000 -0.01084 -0.01081 0.04170 D81 0.35212 -0.00100 0.00000 0.04851 0.04826 0.40038 D82 -2.73019 -0.00308 0.00000 0.03054 0.03028 -2.69991 D83 -0.08489 0.00133 0.00000 0.01719 0.01716 -0.06773 D84 3.10363 -0.00032 0.00000 0.00342 0.00325 3.10688 D85 0.08492 -0.00133 0.00000 -0.01708 -0.01706 0.06786 D86 -3.10358 0.00032 0.00000 -0.00335 -0.00319 -3.10676 Item Value Threshold Converged? Maximum Force 0.011207 0.000450 NO RMS Force 0.001725 0.000300 NO Maximum Displacement 0.145694 0.001800 NO RMS Displacement 0.030834 0.001200 NO Predicted change in Energy= 3.576672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.174207 0.705587 -0.768135 2 6 0 -1.305503 1.369240 0.094054 3 6 0 -1.305949 -1.369048 0.093416 4 6 0 -2.174407 -0.704804 -0.768478 5 1 0 -2.766398 1.256326 -1.511653 6 1 0 -2.766770 -1.255028 -1.512243 7 6 0 -0.962728 0.762460 1.407610 8 1 0 0.027215 1.148162 1.772162 9 1 0 -1.738729 1.122081 2.140995 10 6 0 -0.963102 -0.762961 1.407292 11 1 0 0.026564 -1.149314 1.771890 12 1 0 -1.739469 -1.122493 2.140337 13 1 0 -1.129505 -2.449397 -0.012217 14 1 0 -1.128829 2.449597 -0.011108 15 6 0 0.425838 -0.692629 -1.122110 16 1 0 0.066801 -1.360367 -1.904780 17 6 0 0.425860 0.692867 -1.121725 18 1 0 0.066839 1.361054 -1.904034 19 6 0 1.518049 1.134266 -0.201357 20 8 0 1.944212 2.218929 0.158465 21 6 0 1.517789 -1.134612 -0.201768 22 8 0 1.943649 -2.219485 0.157780 23 8 0 2.187148 -0.000331 0.289625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392283 0.000000 3 C 2.408371 2.738288 0.000000 4 C 1.410391 2.408447 1.392229 0.000000 5 H 1.098556 2.173767 3.406134 2.179173 0.000000 6 H 2.179183 3.406211 2.173738 1.098556 2.511354 7 C 2.490939 1.486978 2.527496 2.890742 3.466875 8 H 3.390463 2.154311 3.306336 3.838682 4.312704 9 H 2.970883 2.106831 3.253552 3.462998 3.796836 10 C 2.890655 2.527471 1.486996 2.490907 3.981160 11 H 3.838721 3.306456 2.154333 3.390478 4.936538 12 H 3.462669 3.253357 2.106802 2.970663 4.477767 13 H 3.408333 3.824167 1.099748 2.169644 4.319735 14 H 2.169672 1.099748 3.824179 3.408386 2.521342 15 C 2.973304 2.954302 2.221291 2.624210 3.760392 16 H 3.253036 3.650933 2.424316 2.596914 3.876680 17 C 2.624030 2.221085 2.954188 2.973156 3.264972 18 H 2.596572 2.423993 3.650727 3.252759 2.862195 19 C 3.760021 2.848671 3.785293 4.163898 4.481994 20 O 4.484435 3.359578 4.841627 5.135218 5.089769 21 C 4.163885 3.785203 2.848788 3.760081 5.078055 22 O 5.135182 4.841486 3.359654 4.484485 6.087102 23 O 4.542971 3.756671 3.756809 4.543020 5.418617 6 7 8 9 10 6 H 0.000000 7 C 3.981252 0.000000 8 H 4.936495 1.123232 0.000000 9 H 4.478131 1.126658 1.804238 0.000000 10 C 3.466847 1.525421 2.183173 2.166402 0.000000 11 H 4.312705 2.183181 2.297476 2.900299 1.123228 12 H 3.796610 2.166395 2.900448 2.244575 1.126661 13 H 2.521355 3.515643 4.179047 4.214609 2.210602 14 H 4.319781 2.210606 2.492032 2.601120 3.515658 15 C 3.265155 3.231855 3.453147 4.315829 2.886516 16 H 2.862569 4.066725 4.451313 5.078463 3.519576 17 C 3.760277 2.886270 2.956483 3.938910 3.231807 18 H 3.876432 3.519276 3.682568 4.436151 4.066583 19 C 5.078073 2.980145 2.473370 4.011653 3.513308 20 O 6.087116 3.483096 2.724966 4.324067 4.347839 21 C 4.482107 3.513110 3.365898 4.602837 2.980271 22 O 5.089911 4.347539 4.197617 5.353420 3.483094 23 O 5.418698 3.428332 2.860466 4.483290 3.428536 11 12 13 14 15 11 H 0.000000 12 H 1.804258 0.000000 13 H 2.491937 2.601195 0.000000 14 H 4.179255 4.214431 4.898994 0.000000 15 C 2.956894 3.939149 2.595609 3.677622 0.000000 16 H 3.682943 4.436459 2.489765 4.419429 1.089658 17 C 3.453415 4.315696 3.677498 2.595502 1.385496 18 H 4.451515 5.078158 4.419247 2.489521 2.226634 19 C 3.366447 4.603033 4.459591 2.961799 2.319107 20 O 4.198282 5.353730 5.591970 3.086348 3.524557 21 C 2.473720 4.011898 2.961883 4.459540 1.494903 22 O 2.725038 4.324266 3.086427 5.591866 2.504627 23 O 2.861013 4.483604 4.133910 4.133799 2.361035 16 17 18 19 20 16 H 0.000000 17 C 2.226627 0.000000 18 H 2.721421 1.089669 0.000000 19 C 3.351264 1.494921 2.248679 0.000000 20 O 4.537952 2.504624 2.917941 1.219664 0.000000 21 C 2.248685 2.319118 3.351316 2.268878 3.399682 22 O 2.918013 3.524572 4.538034 3.399670 4.438413 23 O 3.340805 2.361052 3.340841 1.405726 2.236367 21 22 23 21 C 0.000000 22 O 1.219664 0.000000 23 O 1.405739 2.236362 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.271017 -0.705338 -0.702960 2 6 0 1.382869 -1.369198 0.139022 3 6 0 1.383113 1.369089 0.138838 4 6 0 2.271114 0.705053 -0.703070 5 1 0 2.880107 -1.255911 -1.432826 6 1 0 2.880292 1.255444 -1.432999 7 6 0 1.010085 -0.762661 1.444490 8 1 0 0.012093 -1.148496 1.786238 9 1 0 1.769134 -1.122343 2.195378 10 6 0 1.010346 0.762760 1.444429 11 1 0 0.012567 1.148979 1.786354 12 1 0 1.769712 1.122232 2.195101 13 1 0 1.209046 2.449442 0.029373 14 1 0 1.208733 -2.449552 0.029670 15 6 0 -0.320360 0.692740 -1.116097 16 1 0 0.056435 1.360633 -1.890240 17 6 0 -0.320281 -0.692757 -1.115938 18 1 0 0.056596 -1.360788 -1.889937 19 6 0 -1.433205 -1.134389 -0.220868 20 8 0 -1.867401 -2.219143 0.128934 21 6 0 -1.433115 1.134489 -0.220904 22 8 0 -1.867175 2.219270 0.128983 23 8 0 -2.113450 0.000077 0.254862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2103494 0.8764120 0.6745800 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 469.7814000714 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000071 0.004499 -0.000058 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) = -0.504524429155E-01 A.U. after 14 cycles NFock= 13 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 0.004245078 0.002937361 0.010365662 2 6 -0.016805069 -0.006399413 -0.004265671 3 6 -0.016757261 0.006373695 -0.004228616 4 6 0.004223118 -0.002911921 0.010341907 5 1 0.002008840 -0.000148179 -0.001793812 6 1 0.002010252 0.000150003 -0.001796180 7 6 0.001195308 -0.001910840 -0.000955807 8 1 0.000347306 -0.000072432 -0.000348665 9 1 0.000528830 0.000473196 0.000547010 10 6 0.001191080 0.001906248 -0.000966791 11 1 0.000348690 0.000073421 -0.000351032 12 1 0.000531388 -0.000474583 0.000548764 13 1 0.000329341 -0.000899799 0.000617823 14 1 0.000329944 0.000898643 0.000619094 15 6 0.010814143 -0.006388756 -0.001685008 16 1 -0.001467158 -0.000847517 -0.000881447 17 6 0.010854649 0.006396059 -0.001712406 18 1 -0.001456391 0.000842189 -0.000887045 19 6 -0.001479672 0.003338759 -0.005665661 20 8 0.000396511 0.000444112 0.001264675 21 6 -0.001467136 -0.003334058 -0.005674697 22 8 0.000394068 -0.000444158 0.001264084 23 8 -0.000315858 -0.000002031 0.005643817 ------------------------------------------------------------------- Cartesian Forces: Max 0.016805069 RMS 0.004561630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010610459 RMS 0.001926434 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 --- -0.02203 0.00048 0.00109 0.00921 0.01057 Eigenvalues --- 0.01142 0.01264 0.01464 0.01617 0.01640 Eigenvalues --- 0.02031 0.02077 0.02412 0.02673 0.02750 Eigenvalues --- 0.03359 0.03419 0.03547 0.03856 0.03880 Eigenvalues --- 0.04070 0.04179 0.04392 0.04961 0.05682 Eigenvalues --- 0.06435 0.06688 0.06781 0.07046 0.07749 Eigenvalues --- 0.07781 0.08103 0.09826 0.10205 0.10312 Eigenvalues --- 0.10572 0.10604 0.11627 0.18143 0.27307 Eigenvalues --- 0.27594 0.28344 0.28617 0.30145 0.32121 Eigenvalues --- 0.32123 0.32235 0.32878 0.33338 0.33629 Eigenvalues --- 0.34754 0.36341 0.36771 0.37084 0.37626 Eigenvalues --- 0.38160 0.38241 0.43383 0.60895 0.67602 Eigenvalues --- 1.13559 1.13651 1.23598 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D82 1 -0.49071 -0.48959 -0.19124 0.19091 0.16771 D74 D63 D65 D81 D73 1 -0.16744 -0.15098 0.15083 0.15057 -0.15047 RFO step: Lambda0=3.900069668D-03 Lambda=-4.39878336D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06784660 RMS(Int)= 0.00255812 Iteration 2 RMS(Cart)= 0.00267668 RMS(Int)= 0.00091664 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00091662 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63103 -0.01061 0.00000 -0.02737 -0.02735 2.60369 R2 2.66525 -0.00015 0.00000 -0.01595 -0.01590 2.64935 R3 2.07597 0.00006 0.00000 0.00116 0.00116 2.07713 R4 2.80998 -0.00068 0.00000 0.01045 0.01025 2.82023 R5 2.07822 0.00088 0.00000 0.00533 0.00533 2.08355 R6 4.19724 0.00822 0.00000 -0.08787 -0.08773 4.10951 R7 2.63093 -0.01057 0.00000 -0.02721 -0.02720 2.60374 R8 2.81001 -0.00070 0.00000 0.01038 0.01020 2.82021 R9 2.07822 0.00088 0.00000 0.00532 0.00532 2.08355 R10 4.19763 0.00820 0.00000 -0.08872 -0.08859 4.10904 R11 2.07597 0.00006 0.00000 0.00116 0.00116 2.07713 R12 2.12260 0.00017 0.00000 -0.00133 -0.00133 2.12127 R13 2.12908 0.00014 0.00000 0.00025 0.00025 2.12932 R14 2.88263 -0.00271 0.00000 0.00867 0.00819 2.89081 R15 2.12259 0.00017 0.00000 -0.00131 -0.00131 2.12128 R16 2.12908 0.00014 0.00000 0.00023 0.00023 2.12931 R17 2.05915 0.00164 0.00000 0.00965 0.00965 2.06880 R18 2.61821 0.00567 0.00000 0.00909 0.00984 2.62805 R19 2.82496 -0.00194 0.00000 -0.00783 -0.00774 2.81722 R20 2.05918 0.00163 0.00000 0.00965 0.00965 2.06883 R21 2.82499 -0.00194 0.00000 -0.00799 -0.00789 2.81710 R22 2.30483 0.00091 0.00000 0.00007 0.00007 2.30490 R23 2.65644 0.00413 0.00000 0.00681 0.00656 2.66299 R24 2.30483 0.00091 0.00000 0.00008 0.00008 2.30491 R25 2.65646 0.00413 0.00000 0.00674 0.00649 2.66295 A1 2.06793 0.00111 0.00000 -0.00599 -0.00766 2.06026 A2 2.11356 -0.00066 0.00000 -0.00805 -0.00735 2.10621 A3 2.09565 -0.00052 0.00000 0.01137 0.01201 2.10767 A4 2.09020 -0.00038 0.00000 0.00103 0.00313 2.09333 A5 2.10515 0.00091 0.00000 0.00426 0.00321 2.10835 A6 1.57304 0.00206 0.00000 0.11774 0.11715 1.69019 A7 2.03567 -0.00045 0.00000 -0.01673 -0.01832 2.01734 A8 1.75136 -0.00078 0.00000 -0.07338 -0.07449 1.67687 A9 1.69268 -0.00149 0.00000 -0.01213 -0.01294 1.67974 A10 2.09020 -0.00039 0.00000 0.00112 0.00321 2.09341 A11 2.10518 0.00092 0.00000 0.00428 0.00324 2.10842 A12 1.57307 0.00206 0.00000 0.11746 0.11686 1.68993 A13 2.03564 -0.00045 0.00000 -0.01678 -0.01837 2.01727 A14 1.75141 -0.00078 0.00000 -0.07333 -0.07444 1.67698 A15 1.69260 -0.00149 0.00000 -0.01207 -0.01287 1.67972 A16 2.06789 0.00111 0.00000 -0.00597 -0.00765 2.06024 A17 2.09567 -0.00052 0.00000 0.01138 0.01202 2.10769 A18 2.11359 -0.00066 0.00000 -0.00808 -0.00739 2.10620 A19 1.92810 -0.00026 0.00000 0.00679 0.00725 1.93534 A20 1.86084 0.00045 0.00000 0.00577 0.00596 1.86681 A21 1.99086 -0.00036 0.00000 -0.01687 -0.01805 1.97281 A22 1.86101 -0.00018 0.00000 -0.00259 -0.00277 1.85824 A23 1.92162 0.00103 0.00000 0.01414 0.01412 1.93574 A24 1.89564 -0.00072 0.00000 -0.00710 -0.00634 1.88930 A25 1.99088 -0.00036 0.00000 -0.01696 -0.01813 1.97274 A26 1.92811 -0.00026 0.00000 0.00678 0.00723 1.93534 A27 1.86078 0.00045 0.00000 0.00585 0.00603 1.86682 A28 1.92163 0.00104 0.00000 0.01412 0.01410 1.93574 A29 1.89563 -0.00072 0.00000 -0.00703 -0.00627 1.88935 A30 1.86104 -0.00018 0.00000 -0.00261 -0.00279 1.85825 A31 1.52033 0.00090 0.00000 0.08243 0.08401 1.60434 A32 1.88008 -0.00196 0.00000 -0.00270 -0.00381 1.87627 A33 1.71384 0.00033 0.00000 0.02450 0.02522 1.73906 A34 2.23065 -0.00084 0.00000 -0.02302 -0.02594 2.20471 A35 2.09637 0.00037 0.00000 -0.02880 -0.03261 2.06376 A36 1.87075 0.00079 0.00000 0.00256 0.00231 1.87306 A37 1.88038 -0.00198 0.00000 -0.00354 -0.00466 1.87572 A38 1.52019 0.00091 0.00000 0.08288 0.08446 1.60465 A39 1.71388 0.00033 0.00000 0.02495 0.02569 1.73956 A40 2.23065 -0.00084 0.00000 -0.02315 -0.02605 2.20460 A41 1.87072 0.00079 0.00000 0.00280 0.00255 1.87328 A42 2.09632 0.00037 0.00000 -0.02896 -0.03281 2.06351 A43 2.34549 0.00164 0.00000 0.01009 0.00991 2.35540 A44 1.90125 -0.00142 0.00000 -0.00502 -0.00473 1.89651 A45 2.03581 -0.00017 0.00000 -0.00470 -0.00486 2.03095 A46 2.34552 0.00164 0.00000 0.00992 0.00975 2.35527 A47 1.90123 -0.00142 0.00000 -0.00491 -0.00462 1.89661 A48 2.03579 -0.00016 0.00000 -0.00464 -0.00480 2.03099 A49 1.87814 0.00135 0.00000 0.00508 0.00496 1.88310 D1 -0.56480 0.00060 0.00000 -0.04728 -0.04740 -0.61220 D2 2.92956 0.00044 0.00000 -0.00660 -0.00648 2.92308 D3 1.21568 0.00086 0.00000 -0.06328 -0.06373 1.15194 D4 2.69467 0.00131 0.00000 -0.02217 -0.02223 2.67244 D5 -0.09414 0.00115 0.00000 0.01851 0.01869 -0.07546 D6 -1.80803 0.00157 0.00000 -0.03817 -0.03856 -1.84660 D7 0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00006 D8 -3.02498 0.00072 0.00000 0.02619 0.02655 -2.99843 D9 3.02500 -0.00071 0.00000 -0.02629 -0.02665 2.99835 D10 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D11 2.71668 -0.00013 0.00000 0.05400 0.05347 2.77014 D12 -1.55101 -0.00022 0.00000 0.05760 0.05727 -1.49375 D13 0.54119 -0.00103 0.00000 0.04256 0.04269 0.58388 D14 -0.76402 0.00030 0.00000 0.01888 0.01859 -0.74542 D15 1.25148 0.00020 0.00000 0.02248 0.02239 1.27387 D16 -2.93951 -0.00060 0.00000 0.00743 0.00782 -2.93169 D17 1.03867 -0.00200 0.00000 -0.04128 -0.04022 0.99845 D18 3.05417 -0.00210 0.00000 -0.03768 -0.03642 3.01775 D19 -1.13682 -0.00290 0.00000 -0.05273 -0.05100 -1.18781 D20 -1.04562 0.00157 0.00000 0.03714 0.03887 -1.00675 D21 1.20444 0.00063 0.00000 0.04243 0.04356 1.24800 D22 -2.98413 0.00114 0.00000 0.02514 0.02711 -2.95701 D23 1.05453 0.00154 0.00000 0.05523 0.05434 1.10887 D24 -2.97860 0.00060 0.00000 0.06051 0.05904 -2.91956 D25 -0.88398 0.00110 0.00000 0.04323 0.04258 -0.84140 D26 3.12767 0.00047 0.00000 0.01679 0.01711 -3.13840 D27 -0.90546 -0.00047 0.00000 0.02208 0.02181 -0.88365 D28 1.18916 0.00003 0.00000 0.00479 0.00536 1.19452 D29 0.56482 -0.00060 0.00000 0.04727 0.04739 0.61221 D30 -2.69458 -0.00132 0.00000 0.02204 0.02210 -2.67248 D31 -2.92954 -0.00044 0.00000 0.00678 0.00666 -2.92288 D32 0.09424 -0.00115 0.00000 -0.01845 -0.01862 0.07562 D33 -1.21573 -0.00086 0.00000 0.06336 0.06382 -1.15191 D34 1.80805 -0.00157 0.00000 0.03814 0.03853 1.84658 D35 -0.54146 0.00103 0.00000 -0.04197 -0.04210 -0.58357 D36 -2.71700 0.00013 0.00000 -0.05331 -0.05278 -2.76977 D37 1.55068 0.00023 0.00000 -0.05693 -0.05659 1.49409 D38 2.93921 0.00061 0.00000 -0.00704 -0.00742 2.93179 D39 0.76368 -0.00030 0.00000 -0.01838 -0.01810 0.74559 D40 -1.25182 -0.00020 0.00000 -0.02200 -0.02191 -1.27373 D41 1.13660 0.00290 0.00000 0.05303 0.05130 1.18790 D42 -1.03893 0.00200 0.00000 0.04169 0.04063 -0.99830 D43 -3.05443 0.00209 0.00000 0.03807 0.03681 -3.01762 D44 -1.20449 -0.00064 0.00000 -0.04154 -0.04271 -1.24720 D45 1.04557 -0.00158 0.00000 -0.03614 -0.03786 1.00771 D46 2.98401 -0.00114 0.00000 -0.02436 -0.02631 2.95770 D47 2.97854 -0.00060 0.00000 -0.05967 -0.05823 2.92032 D48 -1.05459 -0.00154 0.00000 -0.05426 -0.05338 -1.10796 D49 0.88385 -0.00110 0.00000 -0.04248 -0.04182 0.84203 D50 0.90544 0.00047 0.00000 -0.02122 -0.02098 0.88446 D51 -3.12769 -0.00047 0.00000 -0.01582 -0.01613 3.13937 D52 -1.18925 -0.00003 0.00000 -0.00403 -0.00458 -1.19383 D53 0.00017 0.00000 0.00000 -0.00040 -0.00040 -0.00022 D54 2.17916 0.00021 0.00000 0.00708 0.00661 2.18577 D55 -2.07227 0.00016 0.00000 0.00777 0.00746 -2.06480 D56 -2.17877 -0.00021 0.00000 -0.00797 -0.00750 -2.18627 D57 0.00021 0.00000 0.00000 -0.00050 -0.00050 -0.00028 D58 2.03198 -0.00005 0.00000 0.00020 0.00036 2.03233 D59 2.07269 -0.00016 0.00000 -0.00865 -0.00834 2.06435 D60 -2.03151 0.00005 0.00000 -0.00118 -0.00134 -2.03285 D61 0.00025 0.00000 0.00000 -0.00048 -0.00048 -0.00023 D62 0.00006 0.00000 0.00000 -0.00061 -0.00061 -0.00055 D63 -1.75269 0.00084 0.00000 -0.09861 -0.09761 -1.85030 D64 1.82936 -0.00011 0.00000 0.02719 0.02748 1.85684 D65 1.75276 -0.00084 0.00000 0.09757 0.09656 1.84932 D66 0.00000 0.00000 0.00000 -0.00043 -0.00044 -0.00044 D67 -2.70114 -0.00095 0.00000 0.12537 0.12466 -2.57648 D68 -1.82907 0.00010 0.00000 -0.02813 -0.02843 -1.85750 D69 2.70136 0.00094 0.00000 -0.12613 -0.12543 2.57593 D70 0.00022 -0.00001 0.00000 -0.00033 -0.00033 -0.00011 D71 1.19487 0.00073 0.00000 -0.01470 -0.01441 1.18046 D72 -1.98804 0.00252 0.00000 -0.00289 -0.00238 -1.99042 D73 -0.40054 -0.00057 0.00000 -0.12063 -0.12003 -0.52058 D74 2.69973 0.00122 0.00000 -0.10882 -0.10800 2.59173 D75 3.14084 -0.00106 0.00000 -0.00738 -0.00788 3.13296 D76 -0.04207 0.00074 0.00000 0.00443 0.00416 -0.03792 D77 -1.19488 -0.00074 0.00000 0.01440 0.01413 -1.18076 D78 1.98800 -0.00253 0.00000 0.00279 0.00228 1.99029 D79 -3.14119 0.00106 0.00000 0.00775 0.00825 -3.13294 D80 0.04170 -0.00073 0.00000 -0.00386 -0.00359 0.03811 D81 0.40038 0.00058 0.00000 0.12108 0.12047 0.52086 D82 -2.69991 -0.00122 0.00000 0.10947 0.10863 -2.59128 D83 -0.06773 0.00114 0.00000 0.00643 0.00601 -0.06171 D84 3.10688 -0.00035 0.00000 -0.00325 -0.00374 3.10314 D85 0.06786 -0.00115 0.00000 -0.00663 -0.00621 0.06165 D86 -3.10676 0.00034 0.00000 0.00320 0.00368 -3.10308 Item Value Threshold Converged? Maximum Force 0.010610 0.000450 NO RMS Force 0.001926 0.000300 NO Maximum Displacement 0.240972 0.001800 NO RMS Displacement 0.067645 0.001200 NO Predicted change in Energy=-1.924227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.260634 0.701241 -0.741129 2 6 0 -1.324864 1.348889 0.035562 3 6 0 -1.324913 -1.348640 0.035204 4 6 0 -2.260701 -0.700734 -0.741297 5 1 0 -2.893915 1.263523 -1.441819 6 1 0 -2.894039 -1.262809 -1.442100 7 6 0 -0.910781 0.764784 1.344999 8 1 0 0.088112 1.165456 1.663980 9 1 0 -1.656375 1.117440 2.112708 10 6 0 -0.910639 -0.764969 1.344759 11 1 0 0.088424 -1.165550 1.663333 12 1 0 -1.655972 -1.118063 2.112512 13 1 0 -1.144722 -2.430009 -0.082370 14 1 0 -1.144765 2.430311 -0.081675 15 6 0 0.427877 -0.695038 -1.073218 16 1 0 0.179612 -1.343044 -1.919951 17 6 0 0.428473 0.695664 -1.072700 18 1 0 0.181108 1.344424 -1.919140 19 6 0 1.497878 1.138931 -0.133442 20 8 0 1.918324 2.219251 0.245772 21 6 0 1.497126 -1.139634 -0.134310 22 8 0 1.916775 -2.220549 0.244100 23 8 0 2.152979 -0.000776 0.374240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377811 0.000000 3 C 2.383334 2.697529 0.000000 4 C 1.401975 2.383329 1.377837 0.000000 5 H 1.099170 2.156818 3.386261 2.179449 0.000000 6 H 2.179462 3.386261 2.156838 1.099167 2.526332 7 C 2.485573 1.492404 2.520641 2.884903 3.456576 8 H 3.393619 2.163768 3.312134 3.845120 4.306750 9 H 2.946648 2.116129 3.241519 3.437487 3.766631 10 C 2.884993 2.520709 1.492391 2.485644 3.976580 11 H 3.845051 3.312012 2.163758 3.393625 4.943351 12 H 3.437841 3.241790 2.116123 2.946878 4.453957 13 H 3.388797 3.785027 1.102565 2.161015 4.306966 14 H 2.160955 1.102567 3.785048 3.388785 2.504179 15 C 3.047617 2.911895 2.174412 2.708996 3.873775 16 H 3.394632 3.651573 2.467034 2.785124 4.058248 17 C 2.709477 2.174658 2.912215 3.048182 3.390719 18 H 2.786305 2.467556 3.652417 3.395941 3.112900 19 C 3.832397 2.835580 3.766245 4.228567 4.584236 20 O 4.554341 3.364519 4.826259 5.192772 5.188355 21 C 4.228216 3.766328 2.834841 3.831753 5.173586 22 O 5.192136 4.826240 3.363391 4.553257 6.174449 23 O 4.606175 3.745889 3.745319 4.605968 5.510686 6 7 8 9 10 6 H 0.000000 7 C 3.976477 0.000000 8 H 4.943423 1.122530 0.000000 9 H 4.453545 1.126789 1.801915 0.000000 10 C 3.456632 1.529753 2.196803 2.165486 0.000000 11 H 4.306769 2.196801 2.331006 2.908317 1.122533 12 H 3.766833 2.165525 2.908172 2.235503 1.126784 13 H 2.504263 3.506966 4.182940 4.202922 2.205414 14 H 4.306954 2.205477 2.483376 2.607814 3.507042 15 C 3.390216 3.125837 3.327030 4.216551 2.764620 16 H 3.111609 4.036309 4.375558 5.068251 3.490150 17 C 3.874423 2.764715 2.797494 3.830315 3.125824 18 H 4.059773 3.490387 3.588792 4.436627 4.036642 19 C 5.173961 2.850862 2.284485 3.872333 3.407472 20 O 6.175151 3.365651 2.543910 4.180659 4.256333 21 C 4.583428 3.407811 3.245398 4.481969 2.850500 22 O 5.186951 4.256672 4.101841 5.234622 3.365179 23 O 5.510372 3.303797 2.699481 4.334034 3.303278 11 12 13 14 15 11 H 0.000000 12 H 1.801925 0.000000 13 H 2.483341 2.607698 0.000000 14 H 4.182825 4.203183 4.860320 0.000000 15 C 2.797377 3.830176 2.542631 3.636505 0.000000 16 H 3.588836 4.436299 2.512380 4.401300 1.094762 17 C 3.326504 4.216645 3.636691 2.542874 1.390702 18 H 4.375234 5.068818 4.402032 2.512641 2.221685 19 C 3.244318 4.481641 4.441089 2.941752 2.321965 20 O 4.100597 5.234307 5.577235 3.087763 3.529058 21 C 2.283995 3.871783 2.940599 4.441494 1.490807 22 O 2.543641 4.179827 3.085971 5.577603 2.505859 23 O 2.698304 4.333362 4.121225 4.122275 2.356504 16 17 18 19 20 16 H 0.000000 17 C 2.221732 0.000000 18 H 2.687468 1.094777 0.000000 19 C 3.330111 1.490745 2.228189 0.000000 20 O 4.517015 2.505862 2.910341 1.219701 0.000000 21 C 2.228392 2.321834 3.329874 2.278566 3.406461 22 O 2.910475 3.528924 4.516766 3.406483 4.439801 23 O 3.310464 2.356393 3.310200 1.409195 2.236087 21 22 23 21 C 0.000000 22 O 1.219704 0.000000 23 O 1.409171 2.236096 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373062 -0.700953 -0.586375 2 6 0 1.385749 -1.348931 0.123344 3 6 0 1.385576 1.348598 0.123900 4 6 0 2.373013 0.701022 -0.586066 5 1 0 3.053454 -1.262952 -1.241659 6 1 0 3.053366 1.263380 -1.241078 7 6 0 0.881816 -0.765303 1.401114 8 1 0 -0.136754 -1.166152 1.649932 9 1 0 1.572417 -1.118172 2.218554 10 6 0 0.881551 0.764450 1.401381 11 1 0 -0.137234 1.164854 1.650051 12 1 0 1.571823 1.117331 2.219085 13 1 0 1.213872 2.429995 -0.005521 14 1 0 1.214311 -2.430325 -0.006464 15 6 0 -0.286080 0.695257 -1.103609 16 1 0 0.020239 1.343570 -1.930872 17 6 0 -0.286583 -0.695445 -1.103604 18 1 0 0.018936 -1.343898 -1.931073 19 6 0 -1.418500 -1.139107 -0.240906 20 8 0 -1.864129 -2.219585 0.107878 21 6 0 -1.417898 1.139458 -0.240951 22 8 0 -1.862874 2.220215 0.107816 23 8 0 -2.107330 0.000381 0.220516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2403738 0.8837675 0.6718456 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 471.4053246721 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.000058 0.016467 0.000039 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) = -0.469837404758E-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 -0.008005475 -0.006071689 -0.008354211 2 6 0.011225987 0.009515748 0.011590492 3 6 0.011206111 -0.009506039 0.011566036 4 6 -0.007988324 0.006066107 -0.008330162 5 1 0.000155053 -0.000903001 -0.001794408 6 1 0.000154913 0.000903084 -0.001794379 7 6 -0.003763351 -0.004892690 0.000685169 8 1 -0.001152494 -0.000860121 0.001404372 9 1 0.000751591 0.000709899 0.000228052 10 6 -0.003772117 0.004908736 0.000680305 11 1 -0.001159817 0.000859531 0.001415638 12 1 0.000751879 -0.000706177 0.000230590 13 1 -0.000718207 -0.000563723 0.000530034 14 1 -0.000707083 0.000556161 0.000532058 15 6 0.002278877 -0.016643712 -0.005809855 16 1 -0.004356412 0.000324962 0.001514964 17 6 0.002199208 0.016661080 -0.005854472 18 1 -0.004388770 -0.000320554 0.001528071 19 6 0.002856555 -0.000730650 -0.002371122 20 8 0.000838094 0.000858454 0.000190635 21 6 0.002839071 0.000698915 -0.002394716 22 8 0.000848166 -0.000861203 0.000189263 23 8 -0.000093455 -0.000003118 0.004417645 ------------------------------------------------------------------- Cartesian Forces: Max 0.016661080 RMS 0.005200701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016119888 RMS 0.002719768 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 --- -0.02825 0.00048 0.00109 0.00922 0.01080 Eigenvalues --- 0.01143 0.01189 0.01471 0.01656 0.01665 Eigenvalues --- 0.02078 0.02084 0.02507 0.02689 0.03158 Eigenvalues --- 0.03375 0.03570 0.03714 0.03860 0.03954 Eigenvalues --- 0.04121 0.04200 0.05031 0.05230 0.06232 Eigenvalues --- 0.06447 0.06640 0.06843 0.07053 0.07757 Eigenvalues --- 0.07912 0.08304 0.09969 0.10251 0.10335 Eigenvalues --- 0.10565 0.10694 0.11682 0.18246 0.27333 Eigenvalues --- 0.27670 0.28479 0.28654 0.31034 0.32124 Eigenvalues --- 0.32180 0.32251 0.32929 0.33338 0.33641 Eigenvalues --- 0.34772 0.36375 0.36772 0.37071 0.37620 Eigenvalues --- 0.38244 0.38683 0.43912 0.60966 0.67897 Eigenvalues --- 1.13636 1.13651 1.24572 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D81 1 -0.46964 -0.46903 -0.21208 0.21142 0.17937 D73 D82 D74 D63 D65 1 -0.17900 0.17500 -0.17451 -0.15008 0.14920 RFO step: Lambda0=1.070664484D-04 Lambda=-5.90715906D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06693818 RMS(Int)= 0.00141406 Iteration 2 RMS(Cart)= 0.00189208 RMS(Int)= 0.00056863 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00056863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60369 0.01341 0.00000 0.02754 0.02724 2.63093 R2 2.64935 -0.00195 0.00000 -0.00225 -0.00288 2.64647 R3 2.07713 0.00059 0.00000 -0.00002 -0.00002 2.07711 R4 2.82023 0.00278 0.00000 -0.00436 -0.00435 2.81588 R5 2.08355 0.00037 0.00000 -0.00076 -0.00076 2.08280 R6 4.10951 0.00344 0.00000 0.00111 0.00130 4.11081 R7 2.60374 0.01339 0.00000 0.02734 0.02704 2.63078 R8 2.82021 0.00280 0.00000 -0.00424 -0.00423 2.81598 R9 2.08355 0.00038 0.00000 -0.00073 -0.00073 2.08281 R10 4.10904 0.00348 0.00000 0.00250 0.00267 4.11172 R11 2.07713 0.00059 0.00000 -0.00001 -0.00001 2.07712 R12 2.12127 -0.00093 0.00000 -0.00126 -0.00126 2.12002 R13 2.12932 -0.00012 0.00000 0.00052 0.00052 2.12984 R14 2.89081 -0.00018 0.00000 -0.01340 -0.01337 2.87744 R15 2.12128 -0.00094 0.00000 -0.00126 -0.00126 2.12002 R16 2.12931 -0.00012 0.00000 0.00050 0.00050 2.12982 R17 2.06880 -0.00038 0.00000 -0.00006 -0.00006 2.06874 R18 2.62805 0.01612 0.00000 0.01044 0.01102 2.63907 R19 2.81722 0.00250 0.00000 -0.00054 -0.00055 2.81667 R20 2.06883 -0.00038 0.00000 -0.00004 -0.00004 2.06879 R21 2.81710 0.00252 0.00000 -0.00024 -0.00024 2.81686 R22 2.30490 0.00111 0.00000 0.00070 0.00070 2.30560 R23 2.66299 0.00120 0.00000 0.00011 0.00013 2.66312 R24 2.30491 0.00111 0.00000 0.00070 0.00070 2.30561 R25 2.66295 0.00120 0.00000 0.00021 0.00022 2.66317 A1 2.06026 -0.00008 0.00000 -0.00250 -0.00347 2.05680 A2 2.10621 0.00127 0.00000 -0.00126 -0.00090 2.10531 A3 2.10767 -0.00111 0.00000 0.00072 0.00102 2.10868 A4 2.09333 -0.00191 0.00000 -0.01120 -0.00914 2.08418 A5 2.10835 0.00011 0.00000 -0.00115 -0.00292 2.10544 A6 1.69019 -0.00513 0.00000 -0.07353 -0.07349 1.61670 A7 2.01734 0.00150 0.00000 0.01387 0.01369 2.03103 A8 1.67687 0.00698 0.00000 0.09118 0.08996 1.76683 A9 1.67974 -0.00073 0.00000 -0.01732 -0.01779 1.66196 A10 2.09341 -0.00192 0.00000 -0.01106 -0.00900 2.08441 A11 2.10842 0.00010 0.00000 -0.00116 -0.00294 2.10548 A12 1.68993 -0.00513 0.00000 -0.07378 -0.07375 1.61618 A13 2.01727 0.00151 0.00000 0.01380 0.01361 2.03088 A14 1.67698 0.00697 0.00000 0.09130 0.09009 1.76706 A15 1.67972 -0.00073 0.00000 -0.01731 -0.01778 1.66194 A16 2.06024 -0.00008 0.00000 -0.00248 -0.00346 2.05678 A17 2.10769 -0.00111 0.00000 0.00073 0.00102 2.10871 A18 2.10620 0.00126 0.00000 -0.00131 -0.00095 2.10526 A19 1.93534 0.00074 0.00000 0.00172 0.00209 1.93743 A20 1.86681 -0.00081 0.00000 -0.00303 -0.00277 1.86404 A21 1.97281 0.00159 0.00000 0.00555 0.00448 1.97729 A22 1.85824 -0.00037 0.00000 -0.00587 -0.00602 1.85222 A23 1.93574 -0.00189 0.00000 -0.00598 -0.00592 1.92982 A24 1.88930 0.00067 0.00000 0.00721 0.00780 1.89710 A25 1.97274 0.00160 0.00000 0.00558 0.00451 1.97726 A26 1.93534 0.00074 0.00000 0.00169 0.00206 1.93740 A27 1.86682 -0.00080 0.00000 -0.00299 -0.00273 1.86408 A28 1.93574 -0.00190 0.00000 -0.00603 -0.00598 1.92976 A29 1.88935 0.00067 0.00000 0.00724 0.00783 1.89719 A30 1.85825 -0.00038 0.00000 -0.00589 -0.00604 1.85221 A31 1.60434 -0.00214 0.00000 0.01304 0.01340 1.61775 A32 1.87627 -0.00103 0.00000 -0.00052 -0.00132 1.87495 A33 1.73906 0.00341 0.00000 0.00950 0.00987 1.74892 A34 2.20471 0.00229 0.00000 -0.00571 -0.00556 2.19915 A35 2.06376 0.00046 0.00000 -0.00493 -0.00521 2.05855 A36 1.87306 -0.00256 0.00000 -0.00182 -0.00189 1.87117 A37 1.87572 -0.00099 0.00000 0.00067 -0.00013 1.87560 A38 1.60465 -0.00216 0.00000 0.01208 0.01245 1.61710 A39 1.73956 0.00340 0.00000 0.01037 0.01074 1.75030 A40 2.20460 0.00230 0.00000 -0.00568 -0.00553 2.19906 A41 1.87328 -0.00260 0.00000 -0.00228 -0.00237 1.87091 A42 2.06351 0.00048 0.00000 -0.00503 -0.00532 2.05819 A43 2.35540 -0.00070 0.00000 -0.00037 -0.00046 2.35494 A44 1.89651 0.00204 0.00000 0.00293 0.00293 1.89944 A45 2.03095 -0.00133 0.00000 -0.00209 -0.00217 2.02878 A46 2.35527 -0.00068 0.00000 -0.00013 -0.00021 2.35505 A47 1.89661 0.00203 0.00000 0.00275 0.00274 1.89935 A48 2.03099 -0.00133 0.00000 -0.00216 -0.00223 2.02876 A49 1.88310 0.00114 0.00000 -0.00068 -0.00061 1.88249 D1 -0.61220 -0.00014 0.00000 -0.01218 -0.01226 -0.62447 D2 2.92308 0.00041 0.00000 -0.01970 -0.02004 2.90305 D3 1.15194 0.00449 0.00000 0.04769 0.04680 1.19874 D4 2.67244 -0.00064 0.00000 0.01161 0.01187 2.68431 D5 -0.07546 -0.00010 0.00000 0.00409 0.00409 -0.07136 D6 -1.84660 0.00399 0.00000 0.07149 0.07093 -1.77567 D7 -0.00006 0.00000 0.00000 -0.00025 -0.00025 -0.00031 D8 -2.99843 -0.00071 0.00000 0.02393 0.02429 -2.97414 D9 2.99835 0.00071 0.00000 -0.02424 -0.02459 2.97376 D10 -0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00007 D11 2.77014 -0.00011 0.00000 0.01206 0.01179 2.78193 D12 -1.49375 -0.00063 0.00000 0.00424 0.00413 -1.48961 D13 0.58388 0.00060 0.00000 0.01439 0.01458 0.59846 D14 -0.74542 -0.00088 0.00000 0.01629 0.01589 -0.72953 D15 1.27387 -0.00140 0.00000 0.00847 0.00824 1.28211 D16 -2.93169 -0.00017 0.00000 0.01862 0.01868 -2.91301 D17 0.99845 0.00211 0.00000 0.04548 0.04625 1.04470 D18 3.01775 0.00159 0.00000 0.03766 0.03859 3.05634 D19 -1.18781 0.00282 0.00000 0.04781 0.04904 -1.13877 D20 -1.00675 -0.00274 0.00000 -0.03481 -0.03387 -1.04062 D21 1.24800 -0.00146 0.00000 -0.03556 -0.03449 1.21351 D22 -2.95701 -0.00098 0.00000 -0.03674 -0.03563 -2.99264 D23 1.10887 -0.00428 0.00000 -0.04213 -0.04307 1.06579 D24 -2.91956 -0.00301 0.00000 -0.04288 -0.04370 -2.96326 D25 -0.84140 -0.00252 0.00000 -0.04406 -0.04483 -0.88623 D26 -3.13840 -0.00165 0.00000 -0.01495 -0.01565 3.12914 D27 -0.88365 -0.00037 0.00000 -0.01570 -0.01628 -0.89992 D28 1.19452 0.00011 0.00000 -0.01689 -0.01741 1.17711 D29 0.61221 0.00014 0.00000 0.01218 0.01226 0.62448 D30 -2.67248 0.00064 0.00000 -0.01181 -0.01206 -2.68453 D31 -2.92288 -0.00041 0.00000 0.01983 0.02017 -2.90271 D32 0.07562 0.00009 0.00000 -0.00416 -0.00416 0.07146 D33 -1.15191 -0.00450 0.00000 -0.04772 -0.04682 -1.19873 D34 1.84658 -0.00399 0.00000 -0.07170 -0.07114 1.77544 D35 -0.58357 -0.00061 0.00000 -0.01339 -0.01359 -0.59715 D36 -2.76977 0.00010 0.00000 -0.01099 -0.01072 -2.78050 D37 1.49409 0.00062 0.00000 -0.00315 -0.00305 1.49105 D38 2.93179 0.00017 0.00000 -0.01776 -0.01782 2.91397 D39 0.74559 0.00088 0.00000 -0.01536 -0.01496 0.73063 D40 -1.27373 0.00140 0.00000 -0.00752 -0.00729 -1.28102 D41 1.18790 -0.00282 0.00000 -0.04700 -0.04824 1.13967 D42 -0.99830 -0.00211 0.00000 -0.04460 -0.04537 -1.04367 D43 -3.01762 -0.00159 0.00000 -0.03676 -0.03770 -3.05532 D44 -1.24720 0.00146 0.00000 0.03741 0.03633 -1.21086 D45 1.00771 0.00272 0.00000 0.03668 0.03573 1.04344 D46 2.95770 0.00099 0.00000 0.03841 0.03728 2.99498 D47 2.92032 0.00301 0.00000 0.04463 0.04545 2.96577 D48 -1.10796 0.00427 0.00000 0.04390 0.04485 -1.06311 D49 0.84203 0.00254 0.00000 0.04563 0.04640 0.88843 D50 0.88446 0.00037 0.00000 0.01750 0.01808 0.90254 D51 3.13937 0.00163 0.00000 0.01678 0.01747 -3.12634 D52 -1.19383 -0.00010 0.00000 0.01850 0.01902 -1.17480 D53 -0.00022 0.00000 0.00000 -0.00072 -0.00072 -0.00094 D54 2.18577 0.00072 0.00000 0.00105 0.00074 2.18651 D55 -2.06480 -0.00040 0.00000 -0.00515 -0.00530 -2.07010 D56 -2.18627 -0.00071 0.00000 -0.00254 -0.00224 -2.18851 D57 -0.00028 0.00001 0.00000 -0.00077 -0.00078 -0.00106 D58 2.03233 -0.00111 0.00000 -0.00698 -0.00681 2.02552 D59 2.06435 0.00040 0.00000 0.00362 0.00376 2.06811 D60 -2.03285 0.00112 0.00000 0.00539 0.00523 -2.02762 D61 -0.00023 0.00000 0.00000 -0.00081 -0.00081 -0.00105 D62 -0.00055 0.00001 0.00000 -0.00103 -0.00104 -0.00158 D63 -1.85030 0.00254 0.00000 -0.01489 -0.01476 -1.86506 D64 1.85684 0.00234 0.00000 0.00999 0.01003 1.86687 D65 1.84932 -0.00253 0.00000 0.01308 0.01294 1.86226 D66 -0.00044 0.00000 0.00000 -0.00078 -0.00078 -0.00121 D67 -2.57648 -0.00019 0.00000 0.02411 0.02401 -2.55246 D68 -1.85750 -0.00233 0.00000 -0.01078 -0.01083 -1.86833 D69 2.57593 0.00020 0.00000 -0.02464 -0.02454 2.55138 D70 -0.00011 0.00000 0.00000 0.00025 0.00025 0.00013 D71 1.18046 0.00023 0.00000 -0.01632 -0.01583 1.16463 D72 -1.99042 0.00105 0.00000 0.00491 0.00553 -1.98489 D73 -0.52058 0.00067 0.00000 -0.03562 -0.03564 -0.55622 D74 2.59173 0.00149 0.00000 -0.01439 -0.01429 2.57744 D75 3.13296 -0.00031 0.00000 -0.01361 -0.01386 3.11910 D76 -0.03792 0.00051 0.00000 0.00762 0.00749 -0.03042 D77 -1.18076 -0.00020 0.00000 0.01761 0.01712 -1.16364 D78 1.99029 -0.00102 0.00000 -0.00382 -0.00443 1.98586 D79 -3.13294 0.00030 0.00000 0.01339 0.01364 -3.11930 D80 0.03811 -0.00052 0.00000 -0.00803 -0.00790 0.03020 D81 0.52086 -0.00068 0.00000 0.03627 0.03628 0.55713 D82 -2.59128 -0.00150 0.00000 0.01484 0.01473 -2.57655 D83 -0.06171 0.00074 0.00000 0.01277 0.01256 -0.04915 D84 3.10314 0.00009 0.00000 -0.00416 -0.00446 3.09868 D85 0.06165 -0.00074 0.00000 -0.01263 -0.01241 0.04923 D86 -3.10308 -0.00009 0.00000 0.00416 0.00446 -3.09862 Item Value Threshold Converged? Maximum Force 0.016120 0.000450 NO RMS Force 0.002720 0.000300 NO Maximum Displacement 0.259346 0.001800 NO RMS Displacement 0.066804 0.001200 NO Predicted change in Energy=-3.151221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.207157 0.700213 -0.745116 2 6 0 -1.299686 1.350751 0.086506 3 6 0 -1.299344 -1.350243 0.086810 4 6 0 -2.207092 -0.700236 -0.744789 5 1 0 -2.786969 1.263136 -1.490155 6 1 0 -2.786895 -1.263591 -1.489516 7 6 0 -0.972792 0.761806 1.415674 8 1 0 0.003986 1.156572 1.801220 9 1 0 -1.761993 1.122619 2.134871 10 6 0 -0.971884 -0.760872 1.415707 11 1 0 0.005794 -1.154395 1.800245 12 1 0 -1.759869 -1.122687 2.135714 13 1 0 -1.098888 -2.427320 -0.033673 14 1 0 -1.099572 2.427851 -0.034259 15 6 0 0.404838 -0.697850 -1.098253 16 1 0 0.130344 -1.340358 -1.941031 17 6 0 0.405257 0.698685 -1.096753 18 1 0 0.132146 1.343107 -1.938552 19 6 0 1.524398 1.138071 -0.215615 20 8 0 1.959024 2.217260 0.151848 21 6 0 1.523432 -1.140142 -0.218047 22 8 0 1.957137 -2.220461 0.147186 23 8 0 2.200155 -0.001819 0.263996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392228 0.000000 3 C 2.391777 2.700994 0.000000 4 C 1.400449 2.391859 1.392148 0.000000 5 H 1.099157 2.169228 3.395525 2.178681 0.000000 6 H 2.178705 3.395648 2.169130 1.099163 2.526726 7 C 2.489270 1.490102 2.516598 2.885943 3.462140 8 H 3.403122 2.162755 3.304843 3.849515 4.316704 9 H 2.944643 2.112243 3.244016 3.437056 3.769766 10 C 2.886143 2.516581 1.490153 2.489410 3.979343 11 H 3.849102 3.304079 2.162776 3.402988 4.946788 12 H 3.438345 3.244830 2.112315 2.945467 4.460270 13 H 3.393505 3.785312 1.102177 2.171779 4.311661 14 H 2.171818 1.102168 3.785308 3.393579 2.514657 15 C 2.983589 2.916475 2.175827 2.635739 3.766521 16 H 3.325366 3.660323 2.481178 2.702658 3.936011 17 C 2.635974 2.175344 2.916263 2.984163 3.265528 18 H 2.703690 2.480133 3.661336 3.327514 2.954435 19 C 3.794284 2.848150 3.775802 4.193258 4.497552 20 O 4.523609 3.372580 4.832004 5.164519 5.111846 21 C 4.193090 3.777207 2.846953 3.793124 5.096426 22 O 5.164096 4.833646 3.371290 4.521893 6.109245 23 O 4.575539 3.756306 3.754481 4.574851 5.435858 6 7 8 9 10 6 H 0.000000 7 C 3.979112 0.000000 8 H 4.947237 1.121865 0.000000 9 H 4.458767 1.127062 1.797541 0.000000 10 C 3.462270 1.522678 2.185757 2.165411 0.000000 11 H 4.316662 2.185715 2.310968 2.902040 1.121867 12 H 3.770535 2.165471 2.901395 2.245307 1.127050 13 H 2.514580 3.505286 4.174620 4.212406 2.212213 14 H 4.311795 2.212259 2.490577 2.616784 3.505233 15 C 3.265013 3.216875 3.465041 4.296784 2.866938 16 H 2.952972 4.111383 4.500564 5.124468 3.580280 17 C 3.767576 2.866233 2.961238 3.914088 3.215475 18 H 3.939201 3.579055 3.746614 4.497683 4.110555 19 C 5.096867 3.006433 2.525791 4.040469 3.535339 20 O 6.110167 3.508724 2.769055 4.356212 4.365413 21 C 4.495642 3.538019 3.414828 4.631449 3.006593 22 O 5.108840 4.368920 4.237332 5.381357 3.509803 23 O 5.434845 3.460791 2.920289 4.523621 3.458964 11 12 13 14 15 11 H 0.000000 12 H 1.797530 0.000000 13 H 2.490767 2.616334 0.000000 14 H 4.173695 4.213206 4.855172 0.000000 15 C 2.961243 3.914714 2.526973 3.628408 0.000000 16 H 3.747965 4.498904 2.516051 4.398622 1.094733 17 C 3.462091 4.295814 3.628292 2.526543 1.396536 18 H 4.498009 5.124403 4.400015 2.513987 2.223954 19 C 3.409582 4.628843 4.430209 2.929444 2.324450 20 O 4.230884 5.377838 5.563935 3.071481 3.532154 21 C 2.525258 4.039872 2.927010 4.432212 1.490516 22 O 2.770711 4.356086 3.068354 5.566256 2.505812 23 O 2.916112 4.521224 4.105527 4.108583 2.358674 16 17 18 19 20 16 H 0.000000 17 C 2.223979 0.000000 18 H 2.683467 1.094758 0.000000 19 C 3.326118 1.490618 2.224617 0.000000 20 O 4.514517 2.505846 2.910567 1.220073 0.000000 21 C 2.224737 2.324591 3.326010 2.278214 3.405688 22 O 2.910740 3.532298 4.514412 3.405675 4.437724 23 O 3.307257 2.358814 3.307069 1.409263 2.234957 21 22 23 21 C 0.000000 22 O 1.220076 0.000000 23 O 1.409290 2.234967 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.295458 -0.697794 -0.700974 2 6 0 1.377063 -1.350086 0.117174 3 6 0 1.374423 1.350905 0.120686 4 6 0 2.294200 0.702653 -0.698983 5 1 0 2.886051 -1.259338 -1.438547 6 1 0 2.883824 1.267384 -1.434904 7 6 0 1.031218 -0.763009 1.442367 8 1 0 0.049510 -1.159051 1.813822 9 1 0 1.810648 -1.124029 2.172040 10 6 0 1.029018 0.759666 1.444198 11 1 0 0.045752 1.151913 1.815571 12 1 0 1.806607 1.121272 2.175524 13 1 0 1.174748 2.427959 -0.001293 14 1 0 1.179563 -2.427206 -0.007644 15 6 0 -0.312560 0.698517 -1.088737 16 1 0 -0.026919 1.342266 -1.926852 17 6 0 -0.311814 -0.698018 -1.088904 18 1 0 -0.026476 -1.341201 -1.927590 19 6 0 -1.442726 -1.139393 -0.223938 20 8 0 -1.881503 -2.219385 0.136161 21 6 0 -1.443661 1.138820 -0.223646 22 8 0 -1.883320 2.218339 0.136805 23 8 0 -2.126054 -0.000644 0.247585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2181562 0.8686607 0.6698961 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 469.4776712673 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.000316 -0.018327 -0.000330 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) = -0.487405630209E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001669762 -0.004416219 -0.001520169 2 6 0.004488893 0.002073115 -0.000498608 3 6 0.004527036 -0.002122746 -0.000435431 4 6 -0.001680242 0.004457830 -0.001565347 5 1 0.000015505 -0.000751771 -0.000587776 6 1 0.000011446 0.000756326 -0.000589874 7 6 -0.000861543 -0.000026856 -0.000606911 8 1 0.001431426 -0.000170832 -0.001609623 9 1 0.000291089 0.000362500 0.000222874 10 6 -0.000854396 0.000022744 -0.000661524 11 1 0.001428844 0.000165095 -0.001609408 12 1 0.000287762 -0.000357506 0.000219106 13 1 -0.001256775 -0.000399593 0.001308280 14 1 -0.001260151 0.000401276 0.001314726 15 6 0.002399562 -0.015793333 -0.001304444 16 1 -0.004435306 0.000322555 0.001710453 17 6 0.002515598 0.015789534 -0.001329338 18 1 -0.004442769 -0.000329502 0.001700533 19 6 -0.000378164 -0.000865395 0.001492080 20 8 0.000256274 0.000232048 -0.000111956 21 6 -0.000327701 0.000885397 0.001480814 22 8 0.000248670 -0.000229613 -0.000113268 23 8 -0.000735295 -0.000005055 0.003094812 ------------------------------------------------------------------- Cartesian Forces: Max 0.015793333 RMS 0.003177912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010945166 RMS 0.001435631 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 --- -0.04021 0.00047 0.00109 0.00921 0.01134 Eigenvalues --- 0.01143 0.01471 0.01566 0.01652 0.01831 Eigenvalues --- 0.02066 0.02074 0.02690 0.02733 0.03145 Eigenvalues --- 0.03374 0.03571 0.03802 0.03859 0.04092 Eigenvalues --- 0.04202 0.04204 0.05034 0.05926 0.06231 Eigenvalues --- 0.06445 0.06551 0.06837 0.07050 0.07744 Eigenvalues --- 0.08080 0.08799 0.09992 0.10180 0.10375 Eigenvalues --- 0.10542 0.11717 0.12782 0.18216 0.27325 Eigenvalues --- 0.27661 0.28610 0.28639 0.30986 0.32124 Eigenvalues --- 0.32178 0.32247 0.32950 0.33335 0.33639 Eigenvalues --- 0.34773 0.36377 0.36775 0.37034 0.37596 Eigenvalues --- 0.38244 0.38648 0.43892 0.60909 0.67764 Eigenvalues --- 1.13647 1.13691 1.25223 Eigenvectors required to have negative eigenvalues: R6 R10 D81 D73 D69 1 -0.51723 -0.51695 0.18909 -0.18780 -0.17743 D67 D82 D74 D63 D65 1 0.17565 0.14374 -0.14237 -0.13477 0.13116 RFO step: Lambda0=8.583593900D-05 Lambda=-1.88068748D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02221499 RMS(Int)= 0.00020286 Iteration 2 RMS(Cart)= 0.00019598 RMS(Int)= 0.00010034 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63093 0.00424 0.00000 0.00976 0.00976 2.64069 R2 2.64647 -0.00110 0.00000 -0.00498 -0.00500 2.64146 R3 2.07711 0.00001 0.00000 -0.00007 -0.00007 2.07704 R4 2.81588 -0.00136 0.00000 -0.00109 -0.00109 2.81480 R5 2.08280 0.00002 0.00000 0.00046 0.00046 2.08325 R6 4.11081 -0.00437 0.00000 -0.02845 -0.02846 4.08235 R7 2.63078 0.00429 0.00000 0.00868 0.00866 2.63943 R8 2.81598 -0.00139 0.00000 -0.00083 -0.00082 2.81516 R9 2.08281 0.00002 0.00000 0.00049 0.00049 2.08331 R10 4.11172 -0.00439 0.00000 -0.02160 -0.02160 4.09012 R11 2.07712 0.00001 0.00000 -0.00002 -0.00002 2.07710 R12 2.12002 0.00063 0.00000 0.00273 0.00273 2.12274 R13 2.12984 0.00005 0.00000 -0.00040 -0.00040 2.12944 R14 2.87744 0.00077 0.00000 -0.00182 -0.00179 2.87565 R15 2.12002 0.00064 0.00000 0.00274 0.00274 2.12276 R16 2.12982 0.00005 0.00000 -0.00045 -0.00045 2.12937 R17 2.06874 -0.00039 0.00000 -0.00245 -0.00245 2.06630 R18 2.63907 0.01095 0.00000 0.00676 0.00685 2.64592 R19 2.81667 0.00069 0.00000 -0.00049 -0.00045 2.81622 R20 2.06879 -0.00039 0.00000 -0.00212 -0.00212 2.06667 R21 2.81686 0.00068 0.00000 0.00035 0.00037 2.81723 R22 2.30560 0.00026 0.00000 0.00026 0.00026 2.30587 R23 2.66312 0.00171 0.00000 -0.00184 -0.00193 2.66119 R24 2.30561 0.00026 0.00000 0.00027 0.00027 2.30588 R25 2.66317 0.00171 0.00000 -0.00155 -0.00163 2.66154 A1 2.05680 0.00036 0.00000 0.00228 0.00226 2.05906 A2 2.10531 0.00064 0.00000 -0.00376 -0.00382 2.10149 A3 2.10868 -0.00094 0.00000 -0.00114 -0.00120 2.10748 A4 2.08418 -0.00063 0.00000 0.00175 0.00172 2.08590 A5 2.10544 0.00086 0.00000 0.00573 0.00565 2.11108 A6 1.61670 0.00126 0.00000 0.00192 0.00194 1.61864 A7 2.03103 -0.00009 0.00000 -0.00778 -0.00767 2.02336 A8 1.76683 -0.00202 0.00000 -0.01721 -0.01723 1.74960 A9 1.66196 0.00040 0.00000 0.01647 0.01640 1.67835 A10 2.08441 -0.00063 0.00000 0.00301 0.00296 2.08737 A11 2.10548 0.00087 0.00000 0.00586 0.00581 2.11129 A12 1.61618 0.00125 0.00000 0.00038 0.00041 1.61659 A13 2.03088 -0.00009 0.00000 -0.00844 -0.00835 2.02253 A14 1.76706 -0.00201 0.00000 -0.01672 -0.01673 1.75034 A15 1.66194 0.00040 0.00000 0.01564 0.01556 1.67750 A16 2.05678 0.00035 0.00000 0.00207 0.00203 2.05881 A17 2.10871 -0.00094 0.00000 -0.00102 -0.00108 2.10764 A18 2.10526 0.00065 0.00000 -0.00380 -0.00385 2.10141 A19 1.93743 -0.00138 0.00000 -0.00946 -0.00945 1.92798 A20 1.86404 0.00020 0.00000 0.00402 0.00402 1.86806 A21 1.97729 0.00093 0.00000 0.00321 0.00317 1.98045 A22 1.85222 0.00053 0.00000 0.00232 0.00233 1.85454 A23 1.92982 0.00050 0.00000 -0.00046 -0.00044 1.92938 A24 1.89710 -0.00081 0.00000 0.00075 0.00072 1.89782 A25 1.97726 0.00095 0.00000 0.00310 0.00307 1.98033 A26 1.93740 -0.00139 0.00000 -0.00962 -0.00961 1.92779 A27 1.86408 0.00019 0.00000 0.00396 0.00396 1.86804 A28 1.92976 0.00050 0.00000 -0.00047 -0.00046 1.92930 A29 1.89719 -0.00082 0.00000 0.00097 0.00094 1.89813 A30 1.85221 0.00053 0.00000 0.00247 0.00247 1.85469 A31 1.61775 -0.00086 0.00000 -0.02687 -0.02670 1.59105 A32 1.87495 -0.00047 0.00000 0.00012 0.00011 1.87506 A33 1.74892 -0.00022 0.00000 -0.01285 -0.01280 1.73613 A34 2.19915 0.00005 0.00000 -0.00052 -0.00100 2.19815 A35 2.05855 0.00212 0.00000 0.02595 0.02555 2.08410 A36 1.87117 -0.00113 0.00000 -0.00072 -0.00081 1.87036 A37 1.87560 -0.00049 0.00000 0.00547 0.00546 1.88106 A38 1.61710 -0.00085 0.00000 -0.03123 -0.03110 1.58599 A39 1.75030 -0.00023 0.00000 -0.00809 -0.00800 1.74230 A40 2.19906 0.00006 0.00000 -0.00085 -0.00120 2.19786 A41 1.87091 -0.00111 0.00000 -0.00196 -0.00200 1.86891 A42 2.05819 0.00211 0.00000 0.02461 0.02427 2.08245 A43 2.35494 -0.00014 0.00000 -0.00051 -0.00058 2.35436 A44 1.89944 0.00031 0.00000 0.00138 0.00138 1.90082 A45 2.02878 -0.00016 0.00000 -0.00076 -0.00083 2.02795 A46 2.35505 -0.00015 0.00000 0.00000 -0.00008 2.35497 A47 1.89935 0.00031 0.00000 0.00088 0.00091 1.90026 A48 2.02876 -0.00016 0.00000 -0.00076 -0.00084 2.02791 A49 1.88249 0.00164 0.00000 0.00144 0.00136 1.88385 D1 -0.62447 0.00145 0.00000 0.01396 0.01396 -0.61050 D2 2.90305 0.00106 0.00000 0.01654 0.01654 2.91958 D3 1.19874 -0.00027 0.00000 -0.00459 -0.00461 1.19413 D4 2.68431 0.00113 0.00000 0.03160 0.03160 2.71591 D5 -0.07136 0.00074 0.00000 0.03418 0.03417 -0.03719 D6 -1.77567 -0.00059 0.00000 0.01305 0.01302 -1.76264 D7 -0.00031 0.00000 0.00000 -0.00100 -0.00101 -0.00132 D8 -2.97414 -0.00049 0.00000 0.01776 0.01777 -2.95637 D9 2.97376 0.00049 0.00000 -0.01894 -0.01896 2.95479 D10 -0.00007 0.00000 0.00000 -0.00018 -0.00018 -0.00025 D11 2.78193 -0.00093 0.00000 -0.01612 -0.01611 2.76582 D12 -1.48961 -0.00090 0.00000 -0.01596 -0.01596 -1.50557 D13 0.59846 -0.00123 0.00000 -0.01045 -0.01046 0.58800 D14 -0.72953 -0.00035 0.00000 -0.01577 -0.01580 -0.74533 D15 1.28211 -0.00032 0.00000 -0.01561 -0.01564 1.26646 D16 -2.91301 -0.00064 0.00000 -0.01010 -0.01015 -2.92315 D17 1.04470 -0.00102 0.00000 -0.00850 -0.00850 1.03620 D18 3.05634 -0.00099 0.00000 -0.00834 -0.00834 3.04800 D19 -1.13877 -0.00131 0.00000 -0.00283 -0.00285 -1.14162 D20 -1.04062 0.00075 0.00000 0.00827 0.00826 -1.03235 D21 1.21351 0.00028 0.00000 -0.00478 -0.00488 1.20863 D22 -2.99264 0.00222 0.00000 0.01199 0.01203 -2.98061 D23 1.06579 0.00008 0.00000 0.00763 0.00764 1.07344 D24 -2.96326 -0.00039 0.00000 -0.00543 -0.00550 -2.96876 D25 -0.88623 0.00155 0.00000 0.01135 0.01141 -0.87482 D26 3.12914 -0.00033 0.00000 0.00044 0.00038 3.12951 D27 -0.89992 -0.00080 0.00000 -0.01262 -0.01276 -0.91269 D28 1.17711 0.00114 0.00000 0.00415 0.00414 1.18125 D29 0.62448 -0.00146 0.00000 -0.01430 -0.01431 0.61017 D30 -2.68453 -0.00113 0.00000 -0.03274 -0.03275 -2.71728 D31 -2.90271 -0.00106 0.00000 -0.01488 -0.01488 -2.91759 D32 0.07146 -0.00073 0.00000 -0.03333 -0.03332 0.03814 D33 -1.19873 0.00026 0.00000 0.00436 0.00437 -1.19437 D34 1.77544 0.00059 0.00000 -0.01408 -0.01407 1.76137 D35 -0.59715 0.00124 0.00000 0.01596 0.01598 -0.58117 D36 -2.78050 0.00094 0.00000 0.02186 0.02185 -2.75864 D37 1.49105 0.00091 0.00000 0.02164 0.02164 1.51269 D38 2.91397 0.00064 0.00000 0.01356 0.01361 2.92757 D39 0.73063 0.00034 0.00000 0.01946 0.01948 0.75011 D40 -1.28102 0.00031 0.00000 0.01924 0.01927 -1.26175 D41 1.13967 0.00131 0.00000 0.00719 0.00720 1.14687 D42 -1.04367 0.00101 0.00000 0.01308 0.01307 -1.03060 D43 -3.05532 0.00098 0.00000 0.01286 0.01286 -3.04246 D44 -1.21086 -0.00030 0.00000 0.01381 0.01391 -1.19696 D45 1.04344 -0.00076 0.00000 0.00138 0.00137 1.04481 D46 2.99498 -0.00224 0.00000 -0.00465 -0.00468 2.99029 D47 2.96577 0.00038 0.00000 0.01347 0.01353 2.97930 D48 -1.06311 -0.00009 0.00000 0.00103 0.00099 -1.06212 D49 0.88843 -0.00156 0.00000 -0.00500 -0.00507 0.88336 D50 0.90254 0.00079 0.00000 0.02148 0.02161 0.92415 D51 -3.12634 0.00032 0.00000 0.00904 0.00908 -3.11727 D52 -1.17480 -0.00116 0.00000 0.00302 0.00302 -1.17179 D53 -0.00094 0.00000 0.00000 -0.00399 -0.00400 -0.00494 D54 2.18651 -0.00072 0.00000 -0.01480 -0.01480 2.17171 D55 -2.07010 -0.00028 0.00000 -0.01153 -0.01152 -2.08162 D56 -2.18851 0.00072 0.00000 0.00651 0.00650 -2.18201 D57 -0.00106 0.00000 0.00000 -0.00429 -0.00429 -0.00535 D58 2.02552 0.00045 0.00000 -0.00102 -0.00102 2.02450 D59 2.06811 0.00028 0.00000 0.00353 0.00352 2.07163 D60 -2.02762 -0.00044 0.00000 -0.00728 -0.00728 -2.03490 D61 -0.00105 0.00000 0.00000 -0.00400 -0.00400 -0.00505 D62 -0.00158 0.00000 0.00000 -0.00528 -0.00530 -0.00688 D63 -1.86506 0.00153 0.00000 0.03274 0.03260 -1.83246 D64 1.86687 -0.00094 0.00000 -0.01294 -0.01291 1.85397 D65 1.86226 -0.00153 0.00000 -0.04178 -0.04164 1.82062 D66 -0.00121 0.00001 0.00000 -0.00376 -0.00375 -0.00496 D67 -2.55246 -0.00247 0.00000 -0.04945 -0.04925 -2.60171 D68 -1.86833 0.00092 0.00000 0.00949 0.00943 -1.85890 D69 2.55138 0.00246 0.00000 0.04750 0.04732 2.59871 D70 0.00013 -0.00001 0.00000 0.00182 0.00182 0.00195 D71 1.16463 0.00035 0.00000 -0.00419 -0.00434 1.16030 D72 -1.98489 0.00126 0.00000 0.01465 0.01456 -1.97034 D73 -0.55622 0.00092 0.00000 0.02747 0.02782 -0.52840 D74 2.57744 0.00182 0.00000 0.04631 0.04671 2.62415 D75 3.11910 -0.00061 0.00000 -0.00951 -0.00963 3.10948 D76 -0.03042 0.00029 0.00000 0.00933 0.00927 -0.02116 D77 -1.16364 -0.00037 0.00000 0.00913 0.00925 -1.15439 D78 1.98586 -0.00126 0.00000 -0.01033 -0.01024 1.97562 D79 -3.11930 0.00062 0.00000 0.00706 0.00715 -3.11214 D80 0.03020 -0.00027 0.00000 -0.01239 -0.01234 0.01787 D81 0.55713 -0.00092 0.00000 -0.02523 -0.02553 0.53161 D82 -2.57655 -0.00181 0.00000 -0.04469 -0.04502 -2.62157 D83 -0.04915 0.00038 0.00000 0.01812 0.01805 -0.03110 D84 3.09868 -0.00033 0.00000 0.00277 0.00267 3.10135 D85 0.04923 -0.00039 0.00000 -0.01701 -0.01693 0.03230 D86 -3.09862 0.00033 0.00000 -0.00214 -0.00202 -3.10065 Item Value Threshold Converged? Maximum Force 0.010945 0.000450 NO RMS Force 0.001436 0.000300 NO Maximum Displacement 0.081634 0.001800 NO RMS Displacement 0.022275 0.001200 NO Predicted change in Energy=-9.263413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.208047 0.697558 -0.755092 2 6 0 -1.297487 1.354959 0.076416 3 6 0 -1.295512 -1.353224 0.079808 4 6 0 -2.207434 -0.700240 -0.752573 5 1 0 -2.775967 1.257914 -1.511092 6 1 0 -2.775015 -1.263981 -1.506354 7 6 0 -0.952619 0.763716 1.399363 8 1 0 0.033307 1.161316 1.762243 9 1 0 -1.727603 1.123761 2.133913 10 6 0 -0.947804 -0.758004 1.400445 11 1 0 0.042584 -1.148757 1.758610 12 1 0 -1.716670 -1.122201 2.139306 13 1 0 -1.102648 -2.433395 -0.026987 14 1 0 -1.107162 2.435275 -0.033144 15 6 0 0.398993 -0.699031 -1.097179 16 1 0 0.094227 -1.337007 -1.931272 17 6 0 0.398808 0.701116 -1.090592 18 1 0 0.097880 1.346699 -1.920473 19 6 0 1.507423 1.134918 -0.193202 20 8 0 1.934333 2.212059 0.189464 21 6 0 1.505085 -1.142881 -0.202478 22 8 0 1.929414 -2.223890 0.172085 23 8 0 2.166285 -0.006583 0.302804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397391 0.000000 3 C 2.394888 2.708186 0.000000 4 C 1.397801 2.395636 1.396728 0.000000 5 H 1.099122 2.171521 3.397169 2.175535 0.000000 6 H 2.175656 3.398102 2.170899 1.099153 2.521900 7 C 2.494424 1.489527 2.517982 2.889387 3.469809 8 H 3.402310 2.156507 3.304430 3.848456 4.314635 9 H 2.959531 2.114650 3.246768 3.448045 3.795145 10 C 2.890193 2.517925 1.489721 2.495093 3.985367 11 H 3.846156 3.300631 2.156544 3.401439 4.942393 12 H 3.454058 3.250778 2.114776 2.963421 4.484692 13 H 3.399251 3.794770 1.102438 2.179645 4.316055 14 H 2.180095 1.102410 3.794859 3.399946 2.520995 15 C 2.977270 2.911056 2.164396 2.629109 3.752510 16 H 3.289881 3.635156 2.444602 2.663165 3.892067 17 C 2.628358 2.160286 2.908757 2.978348 3.250545 18 H 2.663981 2.436121 3.637616 3.296730 2.904217 19 C 3.783083 2.826417 3.757902 4.181012 4.483235 20 O 4.510566 3.345454 4.811981 5.150064 5.097961 21 C 4.180902 3.764491 2.822635 3.779065 5.079733 22 O 5.149087 4.819773 3.341664 4.504444 6.090703 23 O 4.555188 3.728642 3.721183 4.552406 5.414336 6 7 8 9 10 6 H 0.000000 7 C 3.984454 0.000000 8 H 4.944943 1.123307 0.000000 9 H 4.477714 1.126853 1.800098 0.000000 10 C 3.470474 1.521728 2.185697 2.164972 0.000000 11 H 4.314178 2.185644 2.310095 2.904953 1.123316 12 H 3.798820 2.165173 2.901560 2.245996 1.126814 13 H 2.520489 3.504069 4.172971 4.208731 2.206461 14 H 4.317009 2.206823 2.479325 2.607902 3.503941 15 C 3.249756 3.193619 3.430876 4.276088 2.838215 16 H 2.901455 4.074561 4.459527 5.089221 3.538560 17 C 3.756010 2.833751 2.912738 3.885574 3.185539 18 H 3.903930 3.530542 3.687945 4.451981 4.068382 19 C 5.081177 2.953956 2.448975 3.985094 3.485829 20 O 6.093981 3.449064 2.681715 4.286613 4.312130 21 C 4.475937 3.498758 3.366835 4.587663 2.955360 22 O 5.086279 4.328754 4.193262 5.331914 3.454863 23 O 5.410226 3.394608 2.836115 4.448933 3.386296 11 12 13 14 15 11 H 0.000000 12 H 1.800170 0.000000 13 H 2.479961 2.605586 0.000000 14 H 4.168643 4.212680 4.868675 0.000000 15 C 2.912869 3.889722 2.531452 3.636556 0.000000 16 H 3.695041 4.460392 2.502174 4.390482 1.093438 17 C 3.415681 4.269892 3.634664 2.528527 1.400163 18 H 4.445899 5.086243 4.394960 2.489806 2.225645 19 C 3.342229 4.574927 4.424133 2.924482 2.325760 20 O 4.163654 5.314979 5.554309 3.057788 3.533718 21 C 2.446387 3.982974 2.914874 4.433475 1.490279 22 O 2.689442 4.286911 3.045804 5.565135 2.505677 23 O 2.816742 4.437870 4.084617 4.097681 2.358550 16 17 18 19 20 16 H 0.000000 17 C 2.225636 0.000000 18 H 2.683730 1.093635 0.000000 19 C 3.335929 1.490812 2.239448 0.000000 20 O 4.525415 2.505859 2.928010 1.220212 0.000000 21 C 2.239851 2.326568 3.336127 2.277819 3.404922 22 O 2.928922 3.534511 4.525751 3.404865 4.435986 23 O 3.324838 2.359315 3.324550 1.408243 2.233612 21 22 23 21 C 0.000000 22 O 1.220219 0.000000 23 O 1.408427 2.233751 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306506 -0.687100 -0.672651 2 6 0 1.370356 -1.351785 0.123915 3 6 0 1.357976 1.356326 0.139869 4 6 0 2.300497 0.710659 -0.663634 5 1 0 2.902249 -1.241758 -1.411240 6 1 0 2.891553 1.280065 -1.394774 7 6 0 0.977890 -0.768147 1.436938 8 1 0 -0.018430 -1.171064 1.763774 9 1 0 1.728481 -1.128888 2.196066 10 6 0 0.967260 0.753523 1.444951 11 1 0 -0.036352 1.138951 1.770599 12 1 0 1.708837 1.116968 2.211555 13 1 0 1.164802 2.436288 0.031532 14 1 0 1.188022 -2.432248 0.002824 15 6 0 -0.292494 0.701624 -1.097840 16 1 0 0.038389 1.344694 -1.917953 17 6 0 -0.287217 -0.698529 -1.097782 18 1 0 0.044562 -1.339029 -1.919805 19 6 0 -1.424421 -1.140655 -0.241155 20 8 0 -1.860161 -2.221163 0.121546 21 6 0 -1.430419 1.137156 -0.239720 22 8 0 -1.871499 2.214808 0.125039 23 8 0 -2.104306 -0.003947 0.237175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206420 0.8821768 0.6768625 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 470.6695425984 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.001344 0.007306 -0.001128 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499212667526E-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 0.001327677 -0.001749263 0.000459410 2 6 0.002323440 -0.001419799 -0.002278463 3 6 0.002728822 0.000932619 -0.001968408 4 6 0.001228204 0.002091624 0.000150061 5 1 -0.000744859 -0.000497310 0.000101946 6 1 -0.000765809 0.000523385 0.000093660 7 6 -0.001321446 0.000546790 0.000448154 8 1 0.000487152 -0.000508425 -0.000566453 9 1 0.000331790 0.000353624 0.000229360 10 6 -0.001333085 -0.000548796 0.000169578 11 1 0.000467320 0.000493810 -0.000545549 12 1 0.000335459 -0.000334344 0.000226467 13 1 -0.001571196 -0.000085695 0.000360393 14 1 -0.001586931 0.000073314 0.000396281 15 6 0.000404219 -0.013591607 0.000348927 16 1 -0.001528790 -0.000050283 0.000501467 17 6 0.001154812 0.013684941 -0.000020242 18 1 -0.001414567 -0.000043694 0.000387313 19 6 -0.001268937 0.000017091 0.000132020 20 8 0.000653152 0.000507665 -0.000512367 21 6 -0.001010750 0.000114278 -0.000047008 22 8 0.000611290 -0.000477802 -0.000497957 23 8 0.000493033 -0.000032124 0.002431409 ------------------------------------------------------------------- Cartesian Forces: Max 0.013684941 RMS 0.002520028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009788857 RMS 0.000988602 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 --- -0.03999 0.00086 0.00116 0.00883 0.01142 Eigenvalues --- 0.01211 0.01298 0.01471 0.01653 0.01923 Eigenvalues --- 0.02070 0.02663 0.02688 0.02797 0.03349 Eigenvalues --- 0.03372 0.03487 0.03575 0.03850 0.03864 Eigenvalues --- 0.04112 0.04200 0.05022 0.05836 0.06228 Eigenvalues --- 0.06440 0.06477 0.06827 0.07050 0.07733 Eigenvalues --- 0.08057 0.08754 0.09898 0.10115 0.10334 Eigenvalues --- 0.10521 0.11695 0.12610 0.18207 0.27237 Eigenvalues --- 0.27650 0.28625 0.28640 0.30827 0.32124 Eigenvalues --- 0.32175 0.32244 0.32946 0.33333 0.33637 Eigenvalues --- 0.34772 0.36383 0.36774 0.36987 0.37567 Eigenvalues --- 0.38244 0.38654 0.43870 0.60847 0.67720 Eigenvalues --- 1.13630 1.13644 1.24283 Eigenvectors required to have negative eigenvalues: R6 R10 D81 D73 D69 1 -0.54365 -0.54174 0.17322 -0.16711 -0.14937 D67 D13 D1 D29 D35 1 0.14045 0.12965 -0.12963 0.12815 -0.11789 RFO step: Lambda0=1.025351165D-04 Lambda=-8.51499430D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01483393 RMS(Int)= 0.00020696 Iteration 2 RMS(Cart)= 0.00021460 RMS(Int)= 0.00006935 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64069 -0.00026 0.00000 -0.00835 -0.00836 2.63232 R2 2.64146 -0.00132 0.00000 -0.00026 -0.00031 2.64116 R3 2.07704 0.00006 0.00000 0.00081 0.00081 2.07785 R4 2.81480 -0.00008 0.00000 0.00282 0.00284 2.81764 R5 2.08325 -0.00024 0.00000 0.00057 0.00057 2.08382 R6 4.08235 -0.00200 0.00000 0.01136 0.01139 4.09374 R7 2.63943 0.00015 0.00000 -0.00641 -0.00643 2.63300 R8 2.81516 -0.00025 0.00000 0.00184 0.00182 2.81699 R9 2.08331 -0.00023 0.00000 0.00071 0.00071 2.08402 R10 4.09012 -0.00226 0.00000 -0.01426 -0.01427 4.07585 R11 2.07710 0.00006 0.00000 0.00093 0.00093 2.07803 R12 2.12274 0.00006 0.00000 0.00108 0.00108 2.12382 R13 2.12944 0.00003 0.00000 -0.00111 -0.00111 2.12834 R14 2.87565 0.00032 0.00000 0.00089 0.00090 2.87655 R15 2.12276 0.00007 0.00000 0.00142 0.00142 2.12418 R16 2.12937 0.00003 0.00000 -0.00155 -0.00155 2.12782 R17 2.06630 0.00007 0.00000 -0.00100 -0.00100 2.06529 R18 2.64592 0.00979 0.00000 0.00539 0.00548 2.65140 R19 2.81622 -0.00022 0.00000 -0.00371 -0.00372 2.81250 R20 2.06667 0.00007 0.00000 -0.00107 -0.00107 2.06560 R21 2.81723 -0.00027 0.00000 -0.00747 -0.00743 2.80980 R22 2.30587 0.00052 0.00000 0.00071 0.00071 2.30658 R23 2.66119 0.00230 0.00000 0.00340 0.00337 2.66456 R24 2.30588 0.00048 0.00000 0.00082 0.00082 2.30670 R25 2.66154 0.00229 0.00000 0.00184 0.00177 2.66332 A1 2.05906 0.00062 0.00000 0.00038 0.00037 2.05943 A2 2.10149 0.00043 0.00000 0.00874 0.00875 2.11023 A3 2.10748 -0.00092 0.00000 -0.00826 -0.00827 2.09920 A4 2.08590 -0.00073 0.00000 0.00211 0.00209 2.08800 A5 2.11108 0.00036 0.00000 -0.01014 -0.01025 2.10083 A6 1.61864 0.00055 0.00000 0.00170 0.00173 1.62036 A7 2.02336 0.00016 0.00000 0.00089 0.00084 2.02420 A8 1.74960 0.00020 0.00000 -0.00498 -0.00500 1.74460 A9 1.67835 -0.00018 0.00000 0.02188 0.02193 1.70028 A10 2.08737 -0.00080 0.00000 0.00511 0.00510 2.09247 A11 2.11129 0.00044 0.00000 -0.01019 -0.01033 2.10096 A12 1.61659 0.00046 0.00000 0.00040 0.00043 1.61702 A13 2.02253 0.00017 0.00000 -0.00140 -0.00139 2.02113 A14 1.75034 0.00022 0.00000 -0.00982 -0.00985 1.74048 A15 1.67750 -0.00014 0.00000 0.02642 0.02649 1.70400 A16 2.05881 0.00057 0.00000 0.00231 0.00230 2.06110 A17 2.10764 -0.00094 0.00000 -0.00910 -0.00910 2.09854 A18 2.10141 0.00049 0.00000 0.00712 0.00713 2.10853 A19 1.92798 -0.00025 0.00000 -0.00270 -0.00273 1.92525 A20 1.86806 0.00012 0.00000 0.00339 0.00335 1.87140 A21 1.98045 0.00021 0.00000 0.00095 0.00093 1.98138 A22 1.85454 0.00012 0.00000 0.00013 0.00016 1.85470 A23 1.92938 0.00012 0.00000 -0.00964 -0.00964 1.91974 A24 1.89782 -0.00033 0.00000 0.00856 0.00854 1.90636 A25 1.98033 0.00026 0.00000 -0.00240 -0.00247 1.97786 A26 1.92779 -0.00028 0.00000 -0.00255 -0.00261 1.92518 A27 1.86804 0.00012 0.00000 0.00591 0.00589 1.87393 A28 1.92930 0.00011 0.00000 -0.00978 -0.00980 1.91950 A29 1.89813 -0.00036 0.00000 0.01054 0.01054 1.90867 A30 1.85469 0.00013 0.00000 -0.00073 -0.00069 1.85399 A31 1.59105 -0.00018 0.00000 -0.03501 -0.03493 1.55612 A32 1.87506 -0.00077 0.00000 0.01077 0.01077 1.88582 A33 1.73613 0.00082 0.00000 -0.00100 -0.00091 1.73522 A34 2.19815 0.00005 0.00000 -0.00102 -0.00118 2.19697 A35 2.08410 0.00091 0.00000 0.01963 0.01942 2.10353 A36 1.87036 -0.00078 0.00000 -0.00264 -0.00274 1.86762 A37 1.88106 -0.00105 0.00000 -0.01221 -0.01222 1.86884 A38 1.58599 -0.00001 0.00000 -0.01697 -0.01701 1.56898 A39 1.74230 0.00080 0.00000 -0.00092 -0.00086 1.74144 A40 2.19786 0.00004 0.00000 -0.00280 -0.00321 2.19465 A41 1.86891 -0.00065 0.00000 0.00370 0.00359 1.87250 A42 2.08245 0.00085 0.00000 0.01696 0.01686 2.09931 A43 2.35436 -0.00008 0.00000 0.00405 0.00405 2.35842 A44 1.90082 0.00002 0.00000 -0.00161 -0.00165 1.89917 A45 2.02795 0.00005 0.00000 -0.00236 -0.00236 2.02559 A46 2.35497 -0.00012 0.00000 0.00064 0.00068 2.35565 A47 1.90026 0.00008 0.00000 0.00118 0.00108 1.90133 A48 2.02791 0.00003 0.00000 -0.00177 -0.00173 2.02619 A49 1.88385 0.00133 0.00000 0.00043 0.00025 1.88410 D1 -0.61050 0.00018 0.00000 0.00807 0.00807 -0.60243 D2 2.91958 0.00079 0.00000 0.02897 0.02888 2.94847 D3 1.19413 0.00061 0.00000 0.00367 0.00366 1.19780 D4 2.71591 -0.00045 0.00000 0.00381 0.00382 2.71972 D5 -0.03719 0.00016 0.00000 0.02471 0.02463 -0.01257 D6 -1.76264 -0.00002 0.00000 -0.00059 -0.00059 -1.76324 D7 -0.00132 0.00002 0.00000 -0.00511 -0.00512 -0.00644 D8 -2.95637 -0.00079 0.00000 -0.00790 -0.00787 -2.96423 D9 2.95479 0.00080 0.00000 0.00105 0.00099 2.95578 D10 -0.00025 -0.00001 0.00000 -0.00175 -0.00176 -0.00202 D11 2.76582 -0.00018 0.00000 -0.01196 -0.01194 2.75388 D12 -1.50557 -0.00010 0.00000 -0.01131 -0.01129 -1.51687 D13 0.58800 -0.00030 0.00000 0.00223 0.00224 0.59024 D14 -0.74533 -0.00071 0.00000 -0.03426 -0.03429 -0.77962 D15 1.26646 -0.00062 0.00000 -0.03361 -0.03365 1.23282 D16 -2.92315 -0.00083 0.00000 -0.02007 -0.02011 -2.94326 D17 1.03620 -0.00076 0.00000 -0.01154 -0.01153 1.02467 D18 3.04800 -0.00067 0.00000 -0.01089 -0.01088 3.03711 D19 -1.14162 -0.00087 0.00000 0.00265 0.00265 -1.13897 D20 -1.03235 0.00058 0.00000 0.00386 0.00382 -1.02853 D21 1.20863 0.00032 0.00000 -0.00966 -0.00961 1.19902 D22 -2.98061 0.00129 0.00000 0.00402 0.00403 -2.97659 D23 1.07344 -0.00001 0.00000 0.00563 0.00557 1.07900 D24 -2.96876 -0.00027 0.00000 -0.00790 -0.00786 -2.97662 D25 -0.87482 0.00070 0.00000 0.00579 0.00578 -0.86905 D26 3.12951 0.00015 0.00000 0.01119 0.01110 3.14061 D27 -0.91269 -0.00010 0.00000 -0.00234 -0.00233 -0.91502 D28 1.18125 0.00086 0.00000 0.01134 0.01131 1.19256 D29 0.61017 -0.00023 0.00000 -0.00629 -0.00631 0.60386 D30 -2.71728 0.00042 0.00000 -0.00531 -0.00535 -2.72263 D31 -2.91759 -0.00078 0.00000 -0.02589 -0.02580 -2.94339 D32 0.03814 -0.00013 0.00000 -0.02490 -0.02484 0.01330 D33 -1.19437 -0.00061 0.00000 0.00397 0.00399 -1.19037 D34 1.76137 0.00004 0.00000 0.00495 0.00495 1.76632 D35 -0.58117 0.00036 0.00000 0.01716 0.01716 -0.56401 D36 -2.75864 0.00024 0.00000 0.03396 0.03396 -2.72468 D37 1.51269 0.00016 0.00000 0.03284 0.03285 1.54554 D38 2.92757 0.00082 0.00000 0.03778 0.03780 2.96538 D39 0.75011 0.00069 0.00000 0.05458 0.05461 0.80471 D40 -1.26175 0.00061 0.00000 0.05347 0.05350 -1.20825 D41 1.14687 0.00082 0.00000 0.01310 0.01307 1.15994 D42 -1.03060 0.00069 0.00000 0.02990 0.02987 -1.00073 D43 -3.04246 0.00061 0.00000 0.02879 0.02876 -3.01369 D44 -1.19696 -0.00043 0.00000 0.01328 0.01335 -1.18361 D45 1.04481 -0.00066 0.00000 0.00054 0.00054 1.04535 D46 2.99029 -0.00142 0.00000 0.00052 0.00045 2.99074 D47 2.97930 0.00025 0.00000 0.00951 0.00957 2.98886 D48 -1.06212 0.00002 0.00000 -0.00324 -0.00324 -1.06536 D49 0.88336 -0.00074 0.00000 -0.00325 -0.00333 0.88003 D50 0.92415 0.00006 0.00000 0.00618 0.00631 0.93046 D51 -3.11727 -0.00017 0.00000 -0.00656 -0.00650 -3.12377 D52 -1.17179 -0.00092 0.00000 -0.00658 -0.00659 -1.17838 D53 -0.00494 0.00001 0.00000 -0.01350 -0.01350 -0.01844 D54 2.17171 -0.00007 0.00000 -0.02641 -0.02638 2.14533 D55 -2.08162 -0.00007 0.00000 -0.02664 -0.02665 -2.10826 D56 -2.18201 0.00009 0.00000 -0.00304 -0.00307 -2.18507 D57 -0.00535 0.00001 0.00000 -0.01596 -0.01595 -0.02130 D58 2.02450 0.00002 0.00000 -0.01618 -0.01621 2.00829 D59 2.07163 0.00007 0.00000 -0.00278 -0.00277 2.06886 D60 -2.03490 -0.00001 0.00000 -0.01569 -0.01566 -2.05056 D61 -0.00505 -0.00001 0.00000 -0.01592 -0.01592 -0.02097 D62 -0.00688 -0.00001 0.00000 -0.00391 -0.00389 -0.01077 D63 -1.83246 0.00086 0.00000 0.03045 0.03035 -1.80211 D64 1.85397 0.00018 0.00000 -0.00846 -0.00842 1.84555 D65 1.82062 -0.00087 0.00000 -0.04233 -0.04221 1.77841 D66 -0.00496 0.00001 0.00000 -0.00797 -0.00797 -0.01293 D67 -2.60171 -0.00068 0.00000 -0.04688 -0.04675 -2.64846 D68 -1.85890 -0.00030 0.00000 -0.00613 -0.00615 -1.86505 D69 2.59871 0.00058 0.00000 0.02823 0.02809 2.62680 D70 0.00195 -0.00010 0.00000 -0.01068 -0.01068 -0.00873 D71 1.16030 0.00081 0.00000 0.02106 0.02099 1.18129 D72 -1.97034 0.00098 0.00000 0.01573 0.01569 -1.95464 D73 -0.52840 0.00033 0.00000 0.05806 0.05825 -0.47015 D74 2.62415 0.00050 0.00000 0.05273 0.05295 2.67710 D75 3.10948 0.00006 0.00000 0.03160 0.03153 3.14100 D76 -0.02116 0.00024 0.00000 0.02627 0.02623 0.00507 D77 -1.15439 -0.00099 0.00000 -0.02959 -0.02956 -1.18396 D78 1.97562 -0.00109 0.00000 -0.02079 -0.02078 1.95484 D79 -3.11214 0.00004 0.00000 -0.01705 -0.01699 -3.12914 D80 0.01787 -0.00006 0.00000 -0.00824 -0.00821 0.00966 D81 0.53161 -0.00033 0.00000 -0.04595 -0.04612 0.48549 D82 -2.62157 -0.00043 0.00000 -0.03715 -0.03733 -2.65890 D83 -0.03110 0.00018 0.00000 0.02475 0.02468 -0.00642 D84 3.10135 0.00009 0.00000 0.03174 0.03163 3.13297 D85 0.03230 -0.00024 0.00000 -0.03131 -0.03130 0.00100 D86 -3.10065 -0.00010 0.00000 -0.03554 -0.03549 -3.13613 Item Value Threshold Converged? Maximum Force 0.009789 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.066606 0.001800 NO RMS Displacement 0.014855 0.001200 NO Predicted change in Energy=-3.944774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201854 0.698005 -0.763259 2 6 0 -1.299775 1.355226 0.070208 3 6 0 -1.295003 -1.352407 0.074704 4 6 0 -2.201863 -0.699622 -0.757657 5 1 0 -2.771953 1.249308 -1.524875 6 1 0 -2.773772 -1.256416 -1.514043 7 6 0 -0.953919 0.763695 1.394461 8 1 0 0.035743 1.158761 1.751662 9 1 0 -1.723340 1.126111 2.132786 10 6 0 -0.937276 -0.758416 1.394306 11 1 0 0.068427 -1.131543 1.730262 12 1 0 -1.682125 -1.139903 2.147648 13 1 0 -1.129655 -2.438319 -0.023577 14 1 0 -1.136075 2.440975 -0.031398 15 6 0 0.398225 -0.698250 -1.090219 16 1 0 0.058981 -1.334965 -1.911165 17 6 0 0.410841 0.704755 -1.088926 18 1 0 0.093145 1.346937 -1.914440 19 6 0 1.508328 1.135894 -0.183133 20 8 0 1.950267 2.210859 0.189659 21 6 0 1.498410 -1.144292 -0.192608 22 8 0 1.932409 -2.226719 0.167930 23 8 0 2.146202 -0.009577 0.335693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392966 0.000000 3 C 2.393481 2.707641 0.000000 4 C 1.397639 2.391972 1.393323 0.000000 5 H 1.099548 2.173204 3.392485 2.170704 0.000000 6 H 2.170376 3.391636 2.172576 1.099644 2.505749 7 C 2.493474 1.491030 2.517139 2.886222 3.473268 8 H 3.397640 2.156268 3.299854 3.841504 4.315906 9 H 2.966365 2.118048 3.249958 3.452093 3.807000 10 C 2.894030 2.520342 1.490686 2.496715 3.989814 11 H 3.836543 3.288126 2.156060 3.395661 4.932760 12 H 3.481581 3.269192 2.119462 2.984087 4.514807 13 H 3.396067 3.798515 1.102816 2.170615 4.306928 14 H 2.170126 1.102711 3.798192 3.395101 2.515281 15 C 2.969317 2.906296 2.156846 2.621270 3.745922 16 H 3.249928 3.606825 2.403591 2.616420 3.852515 17 C 2.632922 2.166313 2.914764 2.984667 3.258338 18 H 2.648273 2.424690 3.629064 3.285364 2.893109 19 C 3.780707 2.828026 3.757231 4.179081 4.487086 20 O 4.520718 3.362908 4.820981 5.158342 5.115033 21 C 4.172727 3.761183 2.813880 3.769487 5.073485 22 O 5.149103 4.825650 3.345041 4.503437 6.089284 23 O 4.540260 3.715902 3.703133 4.536215 5.406917 6 7 8 9 10 6 H 0.000000 7 C 3.981471 0.000000 8 H 4.938753 1.123877 0.000000 9 H 4.480982 1.126267 1.800192 0.000000 10 C 3.475517 1.522202 2.179457 2.171334 0.000000 11 H 4.314997 2.179422 2.290637 2.910232 1.124067 12 H 3.822728 2.172847 2.896848 2.266438 1.125992 13 H 2.514260 3.506367 4.177152 4.208030 2.206689 14 H 4.307086 2.208964 2.489284 2.599507 3.508313 15 C 3.248498 3.184213 3.414113 4.268148 2.821356 16 H 2.861531 4.044441 4.431197 5.058369 3.500154 17 C 3.764130 2.834299 2.900992 3.887376 3.181938 18 H 3.893196 3.519281 3.671377 4.441669 4.054884 19 C 5.082406 2.947880 2.431555 3.975834 3.472420 20 O 6.102552 3.461231 2.685547 4.295091 4.313429 21 C 4.473287 3.488999 3.350168 4.576227 2.932535 22 O 5.091037 4.333341 4.191303 5.335412 3.448913 23 O 5.402061 3.365960 2.797145 4.415052 3.345034 11 12 13 14 15 11 H 0.000000 12 H 1.799642 0.000000 13 H 2.493794 2.589464 0.000000 14 H 4.161388 4.227186 4.879304 0.000000 15 C 2.872564 3.873848 2.549506 3.651015 0.000000 16 H 3.647116 4.420799 2.488621 4.383994 1.092906 17 C 3.381871 4.273018 3.658826 2.554560 1.403062 18 H 4.407644 5.082964 4.404403 2.500750 2.226029 19 C 3.297827 4.559691 4.445155 2.952817 2.327921 20 O 4.133573 5.315600 5.580881 3.102793 3.536925 21 C 2.396339 3.948749 2.934246 4.452037 1.488310 22 O 2.667343 4.262078 3.075335 5.589517 2.504572 23 O 2.742404 4.383709 4.093787 4.112579 2.358584 16 17 18 19 20 16 H 0.000000 17 C 2.227182 0.000000 18 H 2.682122 1.093071 0.000000 19 C 3.345422 1.486883 2.246043 0.000000 20 O 4.534677 2.504588 2.936409 1.220587 0.000000 21 C 2.249833 2.324901 3.338518 2.280227 3.406955 22 O 2.937277 3.533892 4.526608 3.407382 4.437667 23 O 3.340885 2.356116 3.334408 1.410024 2.233843 21 22 23 21 C 0.000000 22 O 1.220652 0.000000 23 O 1.409366 2.233734 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305563 -0.692283 -0.665562 2 6 0 1.370807 -1.354641 0.126818 3 6 0 1.360385 1.352936 0.142196 4 6 0 2.302517 0.705307 -0.654243 5 1 0 2.908069 -1.239347 -1.404962 6 1 0 2.904375 1.266309 -1.383805 7 6 0 0.968781 -0.769284 1.437887 8 1 0 -0.034129 -1.167663 1.751836 9 1 0 1.707441 -1.133358 2.206202 10 6 0 0.949086 0.752781 1.443270 11 1 0 -0.070515 1.122645 1.738468 12 1 0 1.661068 1.132494 2.228608 13 1 0 1.197092 2.438941 0.041545 14 1 0 1.213683 -2.440257 0.014021 15 6 0 -0.281415 0.700523 -1.095074 16 1 0 0.090516 1.341286 -1.898526 17 6 0 -0.291242 -0.702495 -1.100052 18 1 0 0.061933 -1.340638 -1.914206 19 6 0 -1.424710 -1.139437 -0.242643 20 8 0 -1.879654 -2.216763 0.106968 21 6 0 -1.419008 1.140782 -0.242360 22 8 0 -1.869864 2.220891 0.104173 23 8 0 -2.085996 0.002678 0.253784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212783 0.8844648 0.6776041 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 470.9225548990 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000418 0.002169 0.001328 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502473974777E-01 A.U. after 14 cycles NFock= 13 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 -0.000952124 -0.002218221 -0.001361994 2 6 0.001256548 0.001360629 0.001637117 3 6 0.000890673 -0.001263583 0.001939083 4 6 -0.001098647 0.002069533 -0.001534985 5 1 -0.000311405 0.000140989 0.000409526 6 1 -0.000339965 -0.000151183 0.000412597 7 6 -0.000323672 0.000471547 -0.000253050 8 1 0.000099461 0.000058439 -0.000267433 9 1 0.000034222 -0.000128322 -0.000023036 10 6 -0.000643100 0.000173813 -0.000582526 11 1 -0.000169316 -0.000142168 0.000091626 12 1 -0.000074715 0.000300071 -0.000008074 13 1 -0.000114608 0.000097372 0.000257310 14 1 0.000053660 -0.000223209 0.000384736 15 6 0.000685681 -0.008611392 -0.000916016 16 1 0.000889897 -0.000276161 -0.000572371 17 6 -0.001985954 0.008722556 -0.001122772 18 1 -0.000193743 0.000402949 0.000176000 19 6 0.001226872 -0.000062941 0.000817805 20 8 -0.000097765 -0.000259605 -0.000513955 21 6 0.000787888 -0.000667881 0.000507460 22 8 0.000100077 0.000166616 -0.000519410 23 8 0.000280036 0.000040151 0.001042364 ------------------------------------------------------------------- Cartesian Forces: Max 0.008722556 RMS 0.001675046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007249601 RMS 0.000762168 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 --- -0.04267 -0.00234 0.00138 0.00676 0.01141 Eigenvalues --- 0.01208 0.01341 0.01478 0.01896 0.01923 Eigenvalues --- 0.02164 0.02681 0.02720 0.02833 0.03207 Eigenvalues --- 0.03372 0.03523 0.03584 0.03825 0.03861 Eigenvalues --- 0.04134 0.04223 0.05014 0.05843 0.06203 Eigenvalues --- 0.06442 0.06508 0.06832 0.07054 0.07776 Eigenvalues --- 0.08053 0.08754 0.09894 0.10122 0.10293 Eigenvalues --- 0.10519 0.11689 0.12540 0.18218 0.27142 Eigenvalues --- 0.27646 0.28565 0.28633 0.30841 0.32124 Eigenvalues --- 0.32181 0.32248 0.32938 0.33328 0.33637 Eigenvalues --- 0.34767 0.36373 0.36774 0.36944 0.37518 Eigenvalues --- 0.38244 0.38607 0.43856 0.60715 0.67615 Eigenvalues --- 1.13627 1.13637 1.24251 Eigenvectors required to have negative eigenvalues: R6 R10 D81 D73 D69 1 -0.55448 -0.51957 0.16541 -0.16245 -0.15008 D67 D1 D13 D29 D35 1 0.14934 -0.13276 0.13258 0.13014 -0.11955 RFO step: Lambda0=7.127594192D-06 Lambda=-2.89776654D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.06418742 RMS(Int)= 0.00204828 Iteration 2 RMS(Cart)= 0.00248789 RMS(Int)= 0.00096295 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00096295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63232 0.00235 0.00000 0.02032 0.02024 2.65257 R2 2.64116 -0.00019 0.00000 -0.00318 -0.00336 2.63779 R3 2.07785 -0.00005 0.00000 -0.00055 -0.00055 2.07730 R4 2.81764 -0.00083 0.00000 -0.00831 -0.00892 2.80872 R5 2.08382 -0.00025 0.00000 -0.00129 -0.00129 2.08253 R6 4.09374 0.00004 0.00000 -0.09894 -0.09854 3.99520 R7 2.63300 0.00235 0.00000 -0.00042 -0.00052 2.63248 R8 2.81699 -0.00025 0.00000 0.00150 0.00078 2.81776 R9 2.08402 -0.00014 0.00000 -0.00015 -0.00015 2.08387 R10 4.07585 0.00141 0.00000 0.16054 0.16125 4.23710 R11 2.07803 -0.00003 0.00000 0.00045 0.00045 2.07847 R12 2.12382 0.00002 0.00000 0.00227 0.00227 2.12608 R13 2.12834 -0.00008 0.00000 -0.00178 -0.00178 2.12656 R14 2.87655 0.00016 0.00000 -0.00003 -0.00169 2.87485 R15 2.12418 -0.00008 0.00000 0.00150 0.00150 2.12568 R16 2.12782 -0.00006 0.00000 -0.00160 -0.00160 2.12622 R17 2.06529 0.00031 0.00000 -0.00252 -0.00252 2.06278 R18 2.65140 0.00725 0.00000 0.01382 0.01665 2.66806 R19 2.81250 0.00082 0.00000 -0.02161 -0.02094 2.79156 R20 2.06560 0.00016 0.00000 0.00038 0.00038 2.06599 R21 2.80980 0.00112 0.00000 0.01975 0.01967 2.82948 R22 2.30658 -0.00042 0.00000 0.00037 0.00037 2.30695 R23 2.66456 0.00114 0.00000 -0.00825 -0.00929 2.65527 R24 2.30670 -0.00027 0.00000 -0.00013 -0.00013 2.30657 R25 2.66332 0.00108 0.00000 0.00678 0.00620 2.66951 A1 2.05943 0.00016 0.00000 0.00168 0.00081 2.06024 A2 2.11023 -0.00018 0.00000 -0.00197 -0.00153 2.10870 A3 2.09920 0.00010 0.00000 0.00035 0.00068 2.09988 A4 2.08800 -0.00049 0.00000 -0.00529 -0.00452 2.08347 A5 2.10083 0.00051 0.00000 -0.00479 -0.00548 2.09535 A6 1.62036 0.00014 0.00000 0.01164 0.01032 1.63068 A7 2.02420 -0.00011 0.00000 -0.00653 -0.00745 2.01674 A8 1.74460 0.00036 0.00000 -0.01203 -0.01222 1.73238 A9 1.70028 -0.00026 0.00000 0.04228 0.04359 1.74387 A10 2.09247 -0.00080 0.00000 0.00776 0.00843 2.10090 A11 2.10096 0.00044 0.00000 -0.00834 -0.00835 2.09261 A12 1.61702 0.00038 0.00000 0.00098 0.00011 1.61713 A13 2.02113 0.00021 0.00000 -0.00674 -0.00747 2.01367 A14 1.74048 0.00032 0.00000 -0.00477 -0.00510 1.73538 A15 1.70400 -0.00033 0.00000 0.02264 0.02375 1.72775 A16 2.06110 0.00004 0.00000 -0.00177 -0.00272 2.05838 A17 2.09854 0.00020 0.00000 0.00355 0.00390 2.10243 A18 2.10853 -0.00014 0.00000 -0.00334 -0.00288 2.10566 A19 1.92525 -0.00023 0.00000 -0.00302 -0.00277 1.92249 A20 1.87140 -0.00009 0.00000 0.00937 0.00958 1.88098 A21 1.98138 0.00038 0.00000 -0.00378 -0.00477 1.97661 A22 1.85470 0.00013 0.00000 -0.00139 -0.00149 1.85322 A23 1.91974 0.00009 0.00000 -0.01034 -0.01069 1.90904 A24 1.90636 -0.00031 0.00000 0.01008 0.01095 1.91731 A25 1.97786 0.00068 0.00000 0.00660 0.00574 1.98360 A26 1.92518 -0.00034 0.00000 -0.00676 -0.00653 1.91865 A27 1.87393 0.00001 0.00000 0.00649 0.00664 1.88057 A28 1.91950 0.00002 0.00000 -0.01252 -0.01280 1.90670 A29 1.90867 -0.00052 0.00000 0.00772 0.00841 1.91708 A30 1.85399 0.00010 0.00000 -0.00132 -0.00139 1.85260 A31 1.55612 0.00069 0.00000 0.07696 0.07669 1.63281 A32 1.88582 -0.00144 0.00000 -0.11625 -0.11589 1.76994 A33 1.73522 0.00099 0.00000 -0.03364 -0.03379 1.70143 A34 2.19697 0.00035 0.00000 -0.00786 -0.00788 2.18909 A35 2.10353 -0.00006 0.00000 0.01019 0.00981 2.11333 A36 1.86762 -0.00040 0.00000 0.02972 0.02775 1.89536 A37 1.86884 0.00010 0.00000 0.10825 0.10823 1.97707 A38 1.56898 -0.00028 0.00000 -0.09606 -0.09552 1.47346 A39 1.74144 0.00072 0.00000 0.03785 0.03752 1.77897 A40 2.19465 0.00061 0.00000 0.00779 0.00897 2.20363 A41 1.87250 -0.00126 0.00000 -0.03577 -0.03747 1.83503 A42 2.09931 0.00046 0.00000 0.00922 0.00922 2.10853 A43 2.35842 -0.00053 0.00000 -0.02432 -0.02409 2.33432 A44 1.89917 0.00052 0.00000 0.01753 0.01706 1.91623 A45 2.02559 0.00001 0.00000 0.00678 0.00702 2.03261 A46 2.35565 -0.00024 0.00000 0.00980 0.00938 2.36503 A47 1.90133 0.00015 0.00000 -0.00880 -0.00825 1.89309 A48 2.02619 0.00009 0.00000 -0.00089 -0.00131 2.02487 A49 1.88410 0.00099 0.00000 -0.00171 -0.00319 1.88091 D1 -0.60243 0.00011 0.00000 0.00148 0.00112 -0.60131 D2 2.94847 0.00038 0.00000 0.04917 0.04849 2.99696 D3 1.19780 0.00053 0.00000 -0.00656 -0.00783 1.18997 D4 2.71972 -0.00041 0.00000 0.00109 0.00132 2.72105 D5 -0.01257 -0.00014 0.00000 0.04877 0.04870 0.03613 D6 -1.76324 0.00000 0.00000 -0.00696 -0.00762 -1.77086 D7 -0.00644 -0.00003 0.00000 -0.01705 -0.01701 -0.02346 D8 -2.96423 -0.00057 0.00000 -0.00723 -0.00666 -2.97090 D9 2.95578 0.00046 0.00000 -0.01691 -0.01746 2.93832 D10 -0.00202 -0.00008 0.00000 -0.00709 -0.00710 -0.00912 D11 2.75388 0.00010 0.00000 0.02090 0.02047 2.77435 D12 -1.51687 0.00009 0.00000 0.02289 0.02259 -1.49428 D13 0.59024 -0.00013 0.00000 0.03966 0.04004 0.63028 D14 -0.77962 -0.00001 0.00000 -0.02438 -0.02444 -0.80406 D15 1.23282 -0.00003 0.00000 -0.02239 -0.02231 1.21050 D16 -2.94326 -0.00024 0.00000 -0.00561 -0.00486 -2.94812 D17 1.02467 -0.00015 0.00000 0.01583 0.01683 1.04150 D18 3.03711 -0.00017 0.00000 0.01782 0.01895 3.05607 D19 -1.13897 -0.00038 0.00000 0.03459 0.03641 -1.10256 D20 -1.02853 -0.00009 0.00000 0.06969 0.07299 -0.95554 D21 1.19902 0.00048 0.00000 0.06631 0.06586 1.26488 D22 -2.97659 0.00097 0.00000 0.06035 0.05887 -2.91771 D23 1.07900 -0.00050 0.00000 0.06503 0.06871 1.14771 D24 -2.97662 0.00007 0.00000 0.06164 0.06158 -2.91505 D25 -0.86905 0.00056 0.00000 0.05569 0.05459 -0.81446 D26 3.14061 -0.00060 0.00000 0.06667 0.06960 -3.07297 D27 -0.91502 -0.00003 0.00000 0.06328 0.06247 -0.85254 D28 1.19256 0.00046 0.00000 0.05733 0.05548 1.24805 D29 0.60386 -0.00021 0.00000 -0.01091 -0.01055 0.59331 D30 -2.72263 0.00038 0.00000 -0.02003 -0.02018 -2.74281 D31 -2.94339 -0.00058 0.00000 -0.03309 -0.03259 -2.97599 D32 0.01330 0.00001 0.00000 -0.04220 -0.04222 -0.02892 D33 -1.19037 -0.00067 0.00000 -0.00731 -0.00615 -1.19652 D34 1.76632 -0.00008 0.00000 -0.01643 -0.01577 1.75055 D35 -0.56401 -0.00005 0.00000 0.05032 0.04985 -0.51416 D36 -2.72468 -0.00032 0.00000 0.06711 0.06741 -2.65727 D37 1.54554 -0.00027 0.00000 0.06858 0.06879 1.61433 D38 2.96538 0.00024 0.00000 0.07208 0.07136 3.03674 D39 0.80471 -0.00003 0.00000 0.08887 0.08892 0.89363 D40 -1.20825 0.00002 0.00000 0.09034 0.09030 -1.11795 D41 1.15994 0.00039 0.00000 0.05062 0.04905 1.20898 D42 -1.00073 0.00012 0.00000 0.06740 0.06660 -0.93413 D43 -3.01369 0.00017 0.00000 0.06888 0.06798 -2.94571 D44 -1.18361 -0.00052 0.00000 0.07058 0.07094 -1.11266 D45 1.04535 -0.00020 0.00000 0.06581 0.06255 1.10790 D46 2.99074 -0.00067 0.00000 0.04877 0.05049 3.04123 D47 2.98886 0.00016 0.00000 0.06314 0.06307 3.05194 D48 -1.06536 0.00048 0.00000 0.05837 0.05468 -1.01068 D49 0.88003 0.00001 0.00000 0.04133 0.04261 0.92265 D50 0.93046 -0.00004 0.00000 0.06532 0.06581 0.99627 D51 -3.12377 0.00028 0.00000 0.06055 0.05742 -3.06635 D52 -1.17838 -0.00019 0.00000 0.04352 0.04535 -1.13302 D53 -0.01844 0.00014 0.00000 -0.06381 -0.06374 -0.08217 D54 2.14533 0.00021 0.00000 -0.07744 -0.07784 2.06749 D55 -2.10826 0.00004 0.00000 -0.08171 -0.08202 -2.19029 D56 -2.18507 0.00009 0.00000 -0.04906 -0.04859 -2.23366 D57 -0.02130 0.00016 0.00000 -0.06270 -0.06269 -0.08400 D58 2.00829 0.00000 0.00000 -0.06697 -0.06687 1.94141 D59 2.06886 0.00006 0.00000 -0.04733 -0.04696 2.02190 D60 -2.05056 0.00012 0.00000 -0.06096 -0.06106 -2.11162 D61 -0.02097 -0.00004 0.00000 -0.06523 -0.06524 -0.08621 D62 -0.01077 0.00020 0.00000 -0.07315 -0.07293 -0.08370 D63 -1.80211 0.00020 0.00000 -0.03727 -0.03779 -1.83990 D64 1.84555 0.00053 0.00000 -0.00040 -0.00145 1.84410 D65 1.77841 0.00013 0.00000 -0.06925 -0.06832 1.71009 D66 -0.01293 0.00013 0.00000 -0.03338 -0.03317 -0.04611 D67 -2.64846 0.00046 0.00000 0.00349 0.00316 -2.64530 D68 -1.86505 -0.00015 0.00000 0.00020 0.00090 -1.86414 D69 2.62680 -0.00015 0.00000 0.03608 0.03605 2.66285 D70 -0.00873 0.00018 0.00000 0.07295 0.07239 0.06365 D71 1.18129 0.00115 0.00000 0.13481 0.13480 1.31609 D72 -1.95464 0.00119 0.00000 0.10664 0.10624 -1.84840 D73 -0.47015 -0.00025 0.00000 0.06213 0.06265 -0.40750 D74 2.67710 -0.00022 0.00000 0.03396 0.03409 2.71120 D75 3.14100 -0.00014 0.00000 0.00384 0.00345 -3.13874 D76 0.00507 -0.00010 0.00000 -0.02433 -0.02511 -0.02004 D77 -1.18396 -0.00021 0.00000 0.02842 0.02817 -1.15579 D78 1.95484 -0.00019 0.00000 0.02375 0.02341 1.97825 D79 -3.12914 -0.00022 0.00000 -0.09396 -0.09307 3.06098 D80 0.00966 -0.00020 0.00000 -0.09863 -0.09783 -0.08817 D81 0.48549 0.00000 0.00000 -0.06003 -0.06017 0.42533 D82 -2.65890 0.00002 0.00000 -0.06470 -0.06492 -2.72382 D83 -0.00642 0.00012 0.00000 0.08262 0.08341 0.07699 D84 3.13297 0.00014 0.00000 0.07889 0.07951 -3.07070 D85 0.00100 -0.00002 0.00000 -0.03747 -0.03722 -0.03622 D86 -3.13613 0.00001 0.00000 -0.05971 -0.05954 3.08751 Item Value Threshold Converged? Maximum Force 0.007250 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.273700 0.001800 NO RMS Displacement 0.064073 0.001200 NO Predicted change in Energy=-1.264692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211005 0.681513 -0.788547 2 6 0 -1.310205 1.368297 0.040429 3 6 0 -1.299201 -1.339535 0.103061 4 6 0 -2.212369 -0.713584 -0.742454 5 1 0 -2.772236 1.211348 -1.571276 6 1 0 -2.781110 -1.295365 -1.482591 7 6 0 -0.981873 0.811985 1.379024 8 1 0 -0.004925 1.233341 1.744849 9 1 0 -1.767456 1.168859 2.101424 10 6 0 -0.914836 -0.707727 1.397839 11 1 0 0.123141 -1.029509 1.688306 12 1 0 -1.601322 -1.110441 2.193143 13 1 0 -1.162134 -2.432502 0.051492 14 1 0 -1.183172 2.457820 -0.065702 15 6 0 0.450865 -0.707432 -1.147968 16 1 0 0.127047 -1.286486 -2.014787 17 6 0 0.384372 0.698053 -1.031433 18 1 0 0.041057 1.395113 -1.800517 19 6 0 1.501890 1.066994 -0.105731 20 8 0 1.955311 2.129582 0.288770 21 6 0 1.516304 -1.204420 -0.253514 22 8 0 1.980812 -2.298742 0.023095 23 8 0 2.115413 -0.097062 0.387106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403678 0.000000 3 C 2.389767 2.708578 0.000000 4 C 1.395859 2.400215 1.393048 0.000000 5 H 1.099259 2.181687 3.388250 2.169277 0.000000 6 H 2.171351 3.402682 2.170782 1.099881 2.508297 7 C 2.495226 1.486312 2.521472 2.888278 3.474070 8 H 3.404321 2.151051 3.315164 3.853570 4.319164 9 H 2.964148 2.120508 3.241105 3.439358 3.807901 10 C 2.896606 2.511723 1.491096 2.502894 3.993548 11 H 3.809282 3.243371 2.152249 3.385706 4.901991 12 H 3.531755 3.295917 2.124195 3.024666 4.575215 13 H 3.391591 3.803698 1.102735 2.165184 4.301563 14 H 2.175824 1.102026 3.802874 3.402211 2.519041 15 C 3.023889 2.970237 2.242178 2.693937 3.774823 16 H 3.292897 3.652051 2.553875 2.723952 3.852495 17 C 2.606770 2.114168 2.876328 2.969729 3.243313 18 H 2.570037 2.283793 3.591407 3.262519 2.828593 19 C 3.794789 2.831965 3.698796 4.167924 4.520710 20 O 4.540452 3.362265 4.760369 5.149424 5.162618 21 C 4.211394 3.833332 2.841210 3.792491 5.095489 22 O 5.206920 4.927299 3.418328 4.547698 6.119985 23 O 4.550410 3.741968 3.644724 4.515052 5.425524 6 7 8 9 10 6 H 0.000000 7 C 3.983343 0.000000 8 H 4.951558 1.125076 0.000000 9 H 4.465990 1.125327 1.799394 0.000000 10 C 3.482122 1.521306 2.171658 2.177974 0.000000 11 H 4.308125 2.169749 2.267176 2.928796 1.124860 12 H 3.864857 2.177666 2.871021 2.287187 1.125145 13 H 2.503512 3.510205 4.200595 4.187893 2.201967 14 H 4.318261 2.199211 2.483085 2.588290 3.497805 15 C 3.302014 3.278271 3.513223 4.358895 2.888992 16 H 2.956465 4.141406 4.527892 5.153742 3.614761 17 C 3.767962 2.773069 2.854090 3.829728 3.092817 18 H 3.912081 3.390561 3.549353 4.306629 3.945269 19 C 5.081395 2.904928 2.392239 3.945952 3.354239 20 O 6.107509 3.398788 2.601142 4.250611 4.185463 21 C 4.470645 3.601661 3.500039 4.686285 2.980623 22 O 5.094090 4.504739 4.402636 5.513006 3.578551 23 O 5.376582 3.376899 2.847678 4.429234 3.252214 11 12 13 14 15 11 H 0.000000 12 H 1.798661 0.000000 13 H 2.509877 2.554878 0.000000 14 H 4.116365 4.243786 4.891772 0.000000 15 C 2.873254 3.941689 2.648837 3.722928 0.000000 16 H 3.712001 4.552464 2.691626 4.419890 1.091575 17 C 3.232598 4.196609 3.655788 2.546882 1.411875 18 H 4.249402 4.992448 4.419078 2.374376 2.239299 19 C 3.084614 4.433505 4.400934 3.024162 2.310736 20 O 3.910934 5.174362 5.530586 3.175447 3.517986 21 C 2.396281 3.964159 2.962305 4.553509 1.477230 22 O 2.799076 4.353488 3.145920 5.713455 2.498879 23 O 2.555724 4.254741 4.038469 4.196799 2.345149 16 17 18 19 20 16 H 0.000000 17 C 2.229708 0.000000 18 H 2.691520 1.093274 0.000000 19 C 3.327696 1.497294 2.261414 0.000000 20 O 4.507599 2.502011 2.927273 1.220785 0.000000 21 C 2.244740 2.346451 3.365583 2.276262 3.406225 22 O 2.934974 3.555479 4.553326 3.402079 4.436360 23 O 3.337278 2.375071 3.363812 1.405107 2.234558 21 22 23 21 C 0.000000 22 O 1.220582 0.000000 23 O 1.412645 2.235625 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.366664 -0.446456 -0.728808 2 6 0 1.495848 -1.270719 0.000974 3 6 0 1.249739 1.412739 0.274615 4 6 0 2.246316 0.935532 -0.573731 5 1 0 3.002125 -0.862353 -1.523534 6 1 0 2.792044 1.620855 -1.238751 7 6 0 1.067785 -0.854833 1.362196 8 1 0 0.116837 -1.383825 1.647958 9 1 0 1.851674 -1.203666 2.090340 10 6 0 0.869725 0.647520 1.496662 11 1 0 -0.202820 0.857770 1.762653 12 1 0 1.486791 1.038993 2.352191 13 1 0 1.021438 2.491226 0.302346 14 1 0 1.467232 -2.354648 -0.195856 15 6 0 -0.388232 0.743058 -1.102317 16 1 0 -0.081036 1.415851 -1.905135 17 6 0 -0.205929 -0.656968 -1.093087 18 1 0 0.226419 -1.258040 -1.897472 19 6 0 -1.323657 -1.191326 -0.252234 20 8 0 -1.699481 -2.316396 0.036363 21 6 0 -1.527269 1.075615 -0.222426 22 8 0 -2.094749 2.101586 0.116945 23 8 0 -2.054100 -0.126081 0.300967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2236347 0.8773837 0.6737768 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 470.5221810246 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998856 -0.029322 -0.000047 -0.037768 Ang= -5.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.470758857680E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-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 0.004154483 0.004647939 0.004534284 2 6 -0.010468587 -0.004885689 -0.002368797 3 6 -0.003313816 -0.002810127 0.000579196 4 6 0.005567940 -0.001252334 -0.000707818 5 1 -0.000402902 0.000500926 0.000769398 6 1 -0.000573813 0.000155053 0.000649655 7 6 0.001107374 -0.001354291 0.002921929 8 1 -0.000635470 0.000676901 0.000520236 9 1 -0.000552421 -0.000658174 0.000006592 10 6 0.001587687 -0.000592331 -0.002244988 11 1 -0.000278832 -0.000943445 0.000545564 12 1 -0.000764205 0.000536554 -0.000424073 13 1 0.002189351 0.000587148 -0.001296008 14 1 0.000982871 0.000219736 -0.000965114 15 6 -0.016704717 0.002658453 0.000746680 16 1 -0.002479459 -0.001450143 0.002315152 17 6 0.014624223 -0.002658604 -0.002903849 18 1 0.004983594 -0.000643057 -0.003691053 19 6 -0.004784063 0.005687497 0.001049051 20 8 0.001175338 -0.000009075 0.000399063 21 6 0.003753177 0.001070006 -0.000235582 22 8 -0.000999700 0.000594425 0.000552812 23 8 0.001831946 -0.000077367 -0.000752332 ------------------------------------------------------------------- Cartesian Forces: Max 0.016704717 RMS 0.003675805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007256442 RMS 0.001761281 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04282 -0.00234 0.00136 0.00961 0.01141 Eigenvalues --- 0.01297 0.01401 0.01492 0.01917 0.02024 Eigenvalues --- 0.02681 0.02718 0.02831 0.03180 0.03365 Eigenvalues --- 0.03500 0.03539 0.03800 0.03834 0.03916 Eigenvalues --- 0.04131 0.04597 0.05015 0.05836 0.06256 Eigenvalues --- 0.06442 0.06576 0.06834 0.07057 0.08038 Eigenvalues --- 0.08384 0.08764 0.09928 0.10101 0.10286 Eigenvalues --- 0.10735 0.11683 0.12549 0.18219 0.26923 Eigenvalues --- 0.27719 0.28592 0.28626 0.30912 0.32124 Eigenvalues --- 0.32185 0.32249 0.32961 0.33314 0.33636 Eigenvalues --- 0.34753 0.36371 0.36780 0.36839 0.37387 Eigenvalues --- 0.38241 0.38673 0.43882 0.60468 0.67618 Eigenvalues --- 1.13594 1.13625 1.23940 Eigenvectors required to have negative eigenvalues: R10 R6 D81 D73 D69 1 -0.53864 -0.53738 0.17538 -0.17229 -0.15362 D67 D29 D1 D35 D13 1 0.14946 0.13159 -0.13143 -0.12835 0.12395 RFO step: Lambda0=1.447636567D-04 Lambda=-6.41579294D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.983 Iteration 1 RMS(Cart)= 0.08530163 RMS(Int)= 0.00414499 Iteration 2 RMS(Cart)= 0.00476580 RMS(Int)= 0.00190428 Iteration 3 RMS(Cart)= 0.00001049 RMS(Int)= 0.00190426 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00190426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65257 -0.00726 0.00000 0.00219 0.00003 2.65260 R2 2.63779 0.00124 0.00000 -0.00182 -0.00666 2.63113 R3 2.07730 -0.00010 0.00000 0.00012 0.00012 2.07742 R4 2.80872 0.00338 0.00000 0.00761 0.00839 2.81711 R5 2.08253 0.00042 0.00000 -0.00002 -0.00002 2.08251 R6 3.99520 0.00696 0.00000 0.07240 0.07252 4.06772 R7 2.63248 -0.00336 0.00000 -0.00047 -0.00285 2.62963 R8 2.81776 -0.00179 0.00000 -0.00495 -0.00359 2.81418 R9 2.08387 -0.00025 0.00000 -0.00187 -0.00187 2.08199 R10 4.23710 -0.00447 0.00000 -0.12667 -0.12547 4.11163 R11 2.07847 -0.00022 0.00000 -0.00038 -0.00038 2.07809 R12 2.12608 -0.00013 0.00000 -0.00249 -0.00249 2.12360 R13 2.12656 0.00018 0.00000 0.00173 0.00173 2.12829 R14 2.87485 0.00011 0.00000 -0.00071 0.00200 2.87686 R15 2.12568 0.00015 0.00000 0.00158 0.00158 2.12726 R16 2.12622 -0.00003 0.00000 -0.00147 -0.00147 2.12474 R17 2.06278 -0.00033 0.00000 -0.00575 -0.00575 2.05703 R18 2.66806 -0.00148 0.00000 0.00971 0.01213 2.68019 R19 2.79156 0.00250 0.00000 0.03024 0.02985 2.82141 R20 2.06599 0.00062 0.00000 0.00540 0.00540 2.07139 R21 2.82948 -0.00103 0.00000 -0.02622 -0.02560 2.80388 R22 2.30695 0.00056 0.00000 0.00001 0.00001 2.30696 R23 2.65527 0.00069 0.00000 0.01216 0.01217 2.66743 R24 2.30657 -0.00079 0.00000 0.00128 0.00128 2.30784 R25 2.66951 0.00151 0.00000 -0.00748 -0.00814 2.66137 A1 2.06024 0.00101 0.00000 0.00320 0.00360 2.06384 A2 2.10870 -0.00110 0.00000 -0.00063 -0.00098 2.10772 A3 2.09988 0.00011 0.00000 0.00217 0.00151 2.10140 A4 2.08347 -0.00058 0.00000 -0.03222 -0.03214 2.05133 A5 2.09535 -0.00028 0.00000 -0.00403 -0.00680 2.08855 A6 1.63068 0.00024 0.00000 0.03303 0.03512 1.66581 A7 2.01674 0.00070 0.00000 0.01576 0.01750 2.03424 A8 1.73238 0.00127 0.00000 0.02545 0.02155 1.75393 A9 1.74387 -0.00117 0.00000 -0.01367 -0.01188 1.73198 A10 2.10090 0.00019 0.00000 0.01115 0.01166 2.11256 A11 2.09261 0.00077 0.00000 0.01161 0.00922 2.10183 A12 1.61713 -0.00222 0.00000 -0.03850 -0.03695 1.58018 A13 2.01367 -0.00042 0.00000 -0.01313 -0.01141 2.00226 A14 1.73538 0.00100 0.00000 0.01725 0.01353 1.74891 A15 1.72775 0.00001 0.00000 -0.00022 0.00172 1.72947 A16 2.05838 0.00018 0.00000 -0.00445 -0.00449 2.05389 A17 2.10243 -0.00027 0.00000 -0.00025 -0.00066 2.10178 A18 2.10566 0.00023 0.00000 0.00918 0.00910 2.11475 A19 1.92249 0.00010 0.00000 0.00293 0.00409 1.92657 A20 1.88098 0.00043 0.00000 -0.00719 -0.00613 1.87485 A21 1.97661 -0.00073 0.00000 0.00442 0.00059 1.97721 A22 1.85322 -0.00019 0.00000 0.00423 0.00370 1.85692 A23 1.90904 0.00076 0.00000 0.00746 0.00851 1.91755 A24 1.91731 -0.00035 0.00000 -0.01219 -0.01103 1.90628 A25 1.98360 0.00005 0.00000 -0.01048 -0.01342 1.97018 A26 1.91865 0.00017 0.00000 -0.00209 -0.00122 1.91742 A27 1.88057 -0.00047 0.00000 0.00810 0.00903 1.88961 A28 1.90670 0.00024 0.00000 0.00156 0.00216 1.90886 A29 1.91708 -0.00003 0.00000 0.00493 0.00606 1.92314 A30 1.85260 0.00003 0.00000 -0.00137 -0.00182 1.85078 A31 1.63281 -0.00350 0.00000 -0.03035 -0.03067 1.60215 A32 1.76994 0.00610 0.00000 0.10411 0.09995 1.86989 A33 1.70143 -0.00040 0.00000 -0.06796 -0.06468 1.63675 A34 2.18909 0.00109 0.00000 0.02206 0.02487 2.21397 A35 2.11333 0.00154 0.00000 0.02431 0.02222 2.13556 A36 1.89536 -0.00340 0.00000 -0.04886 -0.04915 1.84621 A37 1.97707 -0.00667 0.00000 -0.11931 -0.12017 1.85689 A38 1.47346 0.00470 0.00000 0.11214 0.11230 1.58576 A39 1.77897 -0.00037 0.00000 0.02453 0.02714 1.80611 A40 2.20363 -0.00152 0.00000 -0.02793 -0.02181 2.18181 A41 1.83503 0.00465 0.00000 0.04962 0.04727 1.88230 A42 2.10853 -0.00246 0.00000 -0.04014 -0.04353 2.06499 A43 2.33432 0.00229 0.00000 0.03429 0.03360 2.36792 A44 1.91623 -0.00222 0.00000 -0.01966 -0.01927 1.89696 A45 2.03261 -0.00006 0.00000 -0.01435 -0.01497 2.01764 A46 2.36503 -0.00050 0.00000 -0.02403 -0.02358 2.34145 A47 1.89309 0.00093 0.00000 0.02058 0.01969 1.91277 A48 2.02487 -0.00042 0.00000 0.00353 0.00397 2.02884 A49 1.88091 0.00029 0.00000 0.00243 0.00162 1.88253 D1 -0.60131 -0.00052 0.00000 -0.03335 -0.03336 -0.63467 D2 2.99696 -0.00028 0.00000 0.01298 0.01100 3.00796 D3 1.18997 0.00099 0.00000 0.00970 0.00503 1.19499 D4 2.72105 -0.00070 0.00000 -0.06310 -0.06145 2.65959 D5 0.03613 -0.00046 0.00000 -0.01677 -0.01709 0.01904 D6 -1.77086 0.00082 0.00000 -0.02006 -0.02307 -1.79393 D7 -0.02346 0.00098 0.00000 -0.00914 -0.00917 -0.03263 D8 -2.97090 0.00019 0.00000 -0.03588 -0.03431 -3.00520 D9 2.93832 0.00102 0.00000 0.02016 0.01855 2.95687 D10 -0.00912 0.00023 0.00000 -0.00659 -0.00659 -0.01571 D11 2.77435 0.00078 0.00000 0.11219 0.11163 2.88597 D12 -1.49428 0.00086 0.00000 0.11476 0.11475 -1.37953 D13 0.63028 0.00024 0.00000 0.09713 0.09698 0.72727 D14 -0.80406 0.00033 0.00000 0.06356 0.06300 -0.74106 D15 1.21050 0.00040 0.00000 0.06612 0.06612 1.27662 D16 -2.94812 -0.00021 0.00000 0.04849 0.04836 -2.89977 D17 1.04150 -0.00011 0.00000 0.06644 0.06685 1.10835 D18 3.05607 -0.00004 0.00000 0.06900 0.06997 3.12604 D19 -1.10256 -0.00065 0.00000 0.05138 0.05221 -1.05035 D20 -0.95554 0.00055 0.00000 0.11686 0.11184 -0.84371 D21 1.26488 -0.00030 0.00000 0.11383 0.10881 1.37369 D22 -2.91771 -0.00193 0.00000 0.09410 0.09272 -2.82499 D23 1.14771 0.00022 0.00000 0.09542 0.09135 1.23906 D24 -2.91505 -0.00063 0.00000 0.09239 0.08832 -2.82672 D25 -0.81446 -0.00227 0.00000 0.07266 0.07224 -0.74222 D26 -3.07297 0.00099 0.00000 0.11547 0.11256 -2.96041 D27 -0.85254 0.00014 0.00000 0.11244 0.10953 -0.74301 D28 1.24805 -0.00149 0.00000 0.09271 0.09345 1.34149 D29 0.59331 -0.00058 0.00000 0.00260 0.00305 0.59636 D30 -2.74281 0.00015 0.00000 0.02830 0.02723 -2.71558 D31 -2.97599 0.00075 0.00000 0.02519 0.02677 -2.94921 D32 -0.02892 0.00149 0.00000 0.05089 0.05096 0.02204 D33 -1.19652 -0.00043 0.00000 0.00390 0.00800 -1.18852 D34 1.75055 0.00030 0.00000 0.02959 0.03219 1.78274 D35 -0.51416 0.00093 0.00000 0.06243 0.06210 -0.45206 D36 -2.65727 0.00046 0.00000 0.06944 0.06965 -2.58762 D37 1.61433 0.00059 0.00000 0.06769 0.06745 1.68179 D38 3.03674 -0.00062 0.00000 0.03534 0.03518 3.07192 D39 0.89363 -0.00109 0.00000 0.04235 0.04273 0.93636 D40 -1.11795 -0.00095 0.00000 0.04059 0.04054 -1.07742 D41 1.20898 -0.00104 0.00000 0.03026 0.02950 1.23849 D42 -0.93413 -0.00151 0.00000 0.03728 0.03706 -0.89707 D43 -2.94571 -0.00137 0.00000 0.03552 0.03486 -2.91085 D44 -1.11266 -0.00091 0.00000 0.07757 0.08000 -1.03266 D45 1.10790 0.00059 0.00000 0.11561 0.12158 1.22948 D46 3.04123 -0.00174 0.00000 0.06919 0.06959 3.11082 D47 3.05194 -0.00076 0.00000 0.07203 0.07431 3.12625 D48 -1.01068 0.00073 0.00000 0.11007 0.11589 -0.89479 D49 0.92265 -0.00160 0.00000 0.06366 0.06390 0.98654 D50 0.99627 -0.00059 0.00000 0.08125 0.08217 1.07843 D51 -3.06635 0.00091 0.00000 0.11929 0.12374 -2.94261 D52 -1.13302 -0.00142 0.00000 0.07288 0.07175 -1.06127 D53 -0.08217 -0.00036 0.00000 -0.10889 -0.10877 -0.19094 D54 2.06749 0.00007 0.00000 -0.11779 -0.11809 1.94940 D55 -2.19029 0.00023 0.00000 -0.11576 -0.11558 -2.30587 D56 -2.23366 -0.00054 0.00000 -0.12135 -0.12092 -2.35458 D57 -0.08400 -0.00011 0.00000 -0.13025 -0.13024 -0.21424 D58 1.94141 0.00005 0.00000 -0.12822 -0.12774 1.81368 D59 2.02190 -0.00055 0.00000 -0.12380 -0.12394 1.89796 D60 -2.11162 -0.00012 0.00000 -0.13271 -0.13325 -2.24487 D61 -0.08621 0.00004 0.00000 -0.13067 -0.13075 -0.21696 D62 -0.08370 -0.00103 0.00000 -0.13024 -0.13042 -0.21412 D63 -1.83990 -0.00107 0.00000 -0.16881 -0.17205 -2.01195 D64 1.84410 -0.00186 0.00000 -0.12716 -0.12982 1.71428 D65 1.71009 -0.00039 0.00000 -0.08030 -0.07785 1.63224 D66 -0.04611 -0.00042 0.00000 -0.11887 -0.11948 -0.16559 D67 -2.64530 -0.00122 0.00000 -0.07722 -0.07725 -2.72255 D68 -1.86414 -0.00201 0.00000 -0.08280 -0.08026 -1.94440 D69 2.66285 -0.00204 0.00000 -0.12136 -0.12189 2.54096 D70 0.06365 -0.00284 0.00000 -0.07971 -0.07966 -0.01601 D71 1.31609 -0.00382 0.00000 0.00435 0.00453 1.32062 D72 -1.84840 -0.00346 0.00000 0.00963 0.00974 -1.83866 D73 -0.40750 0.00025 0.00000 0.07779 0.07819 -0.32930 D74 2.71120 0.00061 0.00000 0.08307 0.08341 2.79461 D75 -3.13874 0.00184 0.00000 0.07969 0.07853 -3.06020 D76 -0.02004 0.00220 0.00000 0.08497 0.08375 0.06371 D77 -1.15579 -0.00398 0.00000 -0.10173 -0.10180 -1.25759 D78 1.97825 -0.00306 0.00000 -0.05195 -0.05164 1.92661 D79 3.06098 0.00175 0.00000 0.00067 0.00178 3.06276 D80 -0.08817 0.00268 0.00000 0.05045 0.05194 -0.03622 D81 0.42533 0.00083 0.00000 0.03705 0.03506 0.46039 D82 -2.72382 0.00175 0.00000 0.08683 0.08523 -2.63859 D83 0.07699 -0.00159 0.00000 -0.00100 -0.00096 0.07603 D84 -3.07070 -0.00083 0.00000 0.03941 0.03815 -3.03255 D85 -0.03622 -0.00037 0.00000 -0.04990 -0.05071 -0.08693 D86 3.08751 -0.00009 0.00000 -0.04625 -0.04699 3.04052 Item Value Threshold Converged? Maximum Force 0.007256 0.000450 NO RMS Force 0.001761 0.000300 NO Maximum Displacement 0.413038 0.001800 NO RMS Displacement 0.085110 0.001200 NO Predicted change in Energy=-4.661150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211311 0.642161 -0.797652 2 6 0 -1.323311 1.366972 0.012576 3 6 0 -1.250104 -1.333161 0.123856 4 6 0 -2.185966 -0.747971 -0.723547 5 1 0 -2.805203 1.147211 -1.572716 6 1 0 -2.771317 -1.354051 -1.430179 7 6 0 -1.040761 0.832231 1.375131 8 1 0 -0.136245 1.335050 1.813149 9 1 0 -1.910233 1.111883 2.034095 10 6 0 -0.856823 -0.678736 1.402436 11 1 0 0.216502 -0.919927 1.641168 12 1 0 -1.468319 -1.129141 2.231535 13 1 0 -1.064538 -2.418492 0.085647 14 1 0 -1.233018 2.457599 -0.117113 15 6 0 0.368187 -0.662060 -1.166411 16 1 0 -0.035099 -1.211178 -2.015374 17 6 0 0.455675 0.746810 -1.028608 18 1 0 0.259627 1.470271 -1.828403 19 6 0 1.542580 1.042654 -0.062885 20 8 0 2.081096 2.051826 0.363608 21 6 0 1.435315 -1.223203 -0.285793 22 8 0 1.857072 -2.349212 -0.072021 23 8 0 2.070565 -0.177439 0.411521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403696 0.000000 3 C 2.382224 2.703417 0.000000 4 C 1.392337 2.399799 1.391538 0.000000 5 H 1.099322 2.181158 3.383627 2.167085 0.000000 6 H 2.167616 3.403267 2.174753 1.099680 2.505549 7 C 2.475339 1.490752 2.509669 2.865831 3.449967 8 H 3.406211 2.156898 3.348692 3.869775 4.315403 9 H 2.886188 2.120398 3.172227 3.337616 3.716357 10 C 2.901688 2.516792 1.489198 2.508230 3.997724 11 H 3.779185 3.202069 2.150333 3.375397 4.871634 12 H 3.586854 3.342961 2.128745 3.064771 4.630483 13 H 3.385691 3.795002 1.101743 2.168648 4.300502 14 H 2.171636 1.102015 3.798449 3.398757 2.511506 15 C 2.913895 2.892775 2.175782 2.593686 3.675452 16 H 3.107026 3.524050 2.463213 2.551393 3.664890 17 C 2.679012 2.152546 2.926454 3.050525 3.330120 18 H 2.802454 2.430137 3.734948 3.481700 3.092399 19 C 3.846033 2.885170 3.671301 4.188660 4.603665 20 O 4.664808 3.490306 4.755261 5.218102 5.333254 21 C 4.127889 3.795794 2.718709 3.678472 5.025637 22 O 5.101626 4.892036 3.274945 4.397114 6.017795 23 O 4.524191 3.750035 3.527788 4.442066 5.428168 6 7 8 9 10 6 H 0.000000 7 C 3.955303 0.000000 8 H 4.969310 1.123759 0.000000 9 H 4.338605 1.126242 1.801569 0.000000 10 C 3.484974 1.522366 2.177900 2.171401 0.000000 11 H 4.306820 2.172911 2.288870 2.967431 1.125697 12 H 3.893140 2.182479 2.832261 2.292697 1.124365 13 H 2.518702 3.497218 4.234981 4.120097 2.191764 14 H 4.314994 2.214853 2.487758 2.626265 3.505302 15 C 3.225664 3.267641 3.622247 4.310604 2.846033 16 H 2.801741 4.084410 4.599032 5.030998 3.555299 17 C 3.871479 2.832769 2.961752 3.887280 3.108828 18 H 4.161971 3.515784 3.665501 4.444730 4.037699 19 C 5.120878 2.964088 2.534453 4.040301 3.296587 20 O 6.193834 3.500940 2.744365 4.427722 4.143247 21 C 4.361478 3.621385 3.663334 4.693314 2.898354 22 O 4.925131 4.540183 4.593578 5.532403 3.511373 23 O 5.312259 3.410034 3.020297 4.487968 3.130945 11 12 13 14 15 11 H 0.000000 12 H 1.797478 0.000000 13 H 2.511256 2.535804 0.000000 14 H 4.074352 4.293742 4.883212 0.000000 15 C 2.823473 3.890624 2.589479 3.660212 0.000000 16 H 3.676742 4.482978 2.632801 4.300968 1.088535 17 C 3.156410 4.224865 3.683986 2.570857 1.418295 18 H 4.213410 5.121117 4.532051 2.476150 2.235365 19 C 2.917876 4.364238 4.335742 3.115919 2.345851 20 O 3.733655 5.119184 5.473209 3.373292 3.555305 21 C 2.300143 3.844070 2.795702 4.549369 1.493028 22 O 2.769357 4.225301 2.926681 5.714553 2.502188 23 O 2.345393 4.091685 3.867478 4.258702 2.371248 16 17 18 19 20 16 H 0.000000 17 C 2.246839 0.000000 18 H 2.704070 1.096130 0.000000 19 C 3.373580 1.483748 2.223932 0.000000 20 O 4.559060 2.506656 2.908756 1.220788 0.000000 21 C 2.270179 2.322159 3.319140 2.279321 3.400672 22 O 2.941437 3.530485 4.497238 3.406427 4.428215 23 O 3.375242 2.352888 3.318389 1.411545 2.229805 21 22 23 21 C 0.000000 22 O 1.221258 0.000000 23 O 1.408336 2.235170 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352299 -0.456093 -0.747579 2 6 0 1.476574 -1.315279 -0.065473 3 6 0 1.232456 1.347391 0.333340 4 6 0 2.238204 0.913585 -0.524948 5 1 0 3.008994 -0.837726 -1.542322 6 1 0 2.814990 1.626375 -1.132028 7 6 0 1.103217 -0.951729 1.331229 8 1 0 0.213373 -1.550313 1.666950 9 1 0 1.959084 -1.253136 1.998361 10 6 0 0.825549 0.534072 1.512598 11 1 0 -0.269877 0.686270 1.722530 12 1 0 1.371873 0.923607 2.414812 13 1 0 0.982204 2.418037 0.403559 14 1 0 1.459302 -2.388152 -0.316639 15 6 0 -0.284365 0.733116 -1.100518 16 1 0 0.120508 1.394879 -1.864099 17 6 0 -0.290753 -0.685026 -1.120362 18 1 0 -0.016260 -1.303111 -1.982989 19 6 0 -1.397941 -1.147058 -0.247339 20 8 0 -1.891132 -2.226101 0.040327 21 6 0 -1.420957 1.131962 -0.218354 22 8 0 -1.920087 2.201685 0.094751 23 8 0 -2.020016 -0.018881 0.329460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223547 0.8863100 0.6796361 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 471.1791690736 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 -0.009468 -0.000009 0.020743 Ang= -2.61 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) = -0.474304680018E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-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 0.001170850 0.005158956 -0.000328960 2 6 -0.003268397 -0.003943683 -0.002990525 3 6 0.004603567 -0.005332113 0.001693428 4 6 -0.003391551 0.004068724 -0.002299583 5 1 0.000266456 0.000342891 0.000084082 6 1 0.000254248 -0.000497746 0.000196206 7 6 0.002450750 0.000763509 0.002219918 8 1 0.000435702 -0.000250086 -0.000707249 9 1 -0.000012036 0.000148836 -0.000265256 10 6 0.000541540 0.002871113 -0.001378063 11 1 -0.001586973 -0.000800541 0.002562497 12 1 -0.001151538 0.001017514 -0.000342653 13 1 0.000535795 -0.001304168 -0.001463876 14 1 0.002108278 -0.000680519 -0.000117134 15 6 0.006888577 0.004816053 0.015110651 16 1 0.001866380 -0.000483840 -0.001588714 17 6 -0.010614786 0.001709019 -0.006816256 18 1 -0.002650730 -0.000944915 0.001124033 19 6 0.002786101 -0.002797214 0.002549747 20 8 -0.002680935 -0.000345203 0.000131523 21 6 -0.000246995 -0.003469639 -0.006382055 22 8 -0.000422921 0.000276015 0.001262606 23 8 0.002118618 -0.000322965 -0.002254368 ------------------------------------------------------------------- Cartesian Forces: Max 0.015110651 RMS 0.003327391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005701832 RMS 0.001419306 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 --- -0.04315 0.00118 0.00138 0.00994 0.01142 Eigenvalues --- 0.01330 0.01410 0.01493 0.01967 0.02025 Eigenvalues --- 0.02681 0.02727 0.02837 0.03192 0.03363 Eigenvalues --- 0.03518 0.03557 0.03834 0.03866 0.03907 Eigenvalues --- 0.04143 0.04788 0.05060 0.05855 0.06280 Eigenvalues --- 0.06454 0.06648 0.06838 0.07067 0.08040 Eigenvalues --- 0.08757 0.08930 0.10043 0.10211 0.10351 Eigenvalues --- 0.11057 0.11919 0.12587 0.18234 0.26802 Eigenvalues --- 0.27712 0.28588 0.28690 0.30940 0.32124 Eigenvalues --- 0.32184 0.32244 0.32942 0.33309 0.33682 Eigenvalues --- 0.34771 0.36374 0.36753 0.36819 0.37333 Eigenvalues --- 0.38250 0.38674 0.43881 0.60370 0.67579 Eigenvalues --- 1.13596 1.13621 1.23884 Eigenvectors required to have negative eigenvalues: R10 R6 D81 D73 D69 1 -0.54249 -0.53119 0.17393 -0.16596 -0.16301 D67 D29 D1 D13 D63 1 0.14080 0.13211 -0.13142 0.13038 -0.12440 RFO step: Lambda0=1.442749997D-04 Lambda=-4.11806948D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04613576 RMS(Int)= 0.00109862 Iteration 2 RMS(Cart)= 0.00124638 RMS(Int)= 0.00035409 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00035409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65260 -0.00377 0.00000 -0.02064 -0.02089 2.63171 R2 2.63113 0.00067 0.00000 0.00819 0.00770 2.63884 R3 2.07742 -0.00005 0.00000 0.00004 0.00004 2.07746 R4 2.81711 0.00085 0.00000 -0.00191 -0.00190 2.81522 R5 2.08251 -0.00049 0.00000 -0.00022 -0.00022 2.08228 R6 4.06772 -0.00414 0.00000 0.00146 0.00121 4.06894 R7 2.62963 0.00570 0.00000 0.00811 0.00791 2.63753 R8 2.81418 0.00175 0.00000 0.00200 0.00210 2.81628 R9 2.08199 0.00143 0.00000 0.00094 0.00094 2.08294 R10 4.11163 0.00032 0.00000 0.02861 0.02905 4.14069 R11 2.07809 0.00001 0.00000 -0.00010 -0.00010 2.07799 R12 2.12360 -0.00004 0.00000 -0.00144 -0.00144 2.12216 R13 2.12829 -0.00011 0.00000 0.00061 0.00061 2.12890 R14 2.87686 -0.00040 0.00000 -0.00025 -0.00008 2.87677 R15 2.12726 -0.00080 0.00000 -0.00272 -0.00272 2.12454 R16 2.12474 -0.00003 0.00000 0.00194 0.00194 2.12669 R17 2.05703 0.00079 0.00000 0.00685 0.00685 2.06389 R18 2.68019 -0.00208 0.00000 -0.01627 -0.01572 2.66447 R19 2.82141 -0.00260 0.00000 -0.01750 -0.01735 2.80407 R20 2.07139 -0.00097 0.00000 -0.00523 -0.00523 2.06615 R21 2.80388 0.00182 0.00000 0.01734 0.01733 2.82120 R22 2.30696 -0.00142 0.00000 -0.00083 -0.00083 2.30613 R23 2.66743 0.00017 0.00000 -0.00496 -0.00520 2.66224 R24 2.30784 -0.00018 0.00000 -0.00155 -0.00155 2.30629 R25 2.66137 -0.00071 0.00000 0.00785 0.00770 2.66907 A1 2.06384 -0.00073 0.00000 -0.00436 -0.00449 2.05935 A2 2.10772 -0.00004 0.00000 0.00534 0.00542 2.11314 A3 2.10140 0.00073 0.00000 -0.00077 -0.00077 2.10063 A4 2.05133 0.00212 0.00000 0.02467 0.02443 2.07577 A5 2.08855 -0.00100 0.00000 0.00957 0.00840 2.09695 A6 1.66581 -0.00078 0.00000 -0.01853 -0.01832 1.64748 A7 2.03424 -0.00076 0.00000 -0.00499 -0.00559 2.02866 A8 1.75393 0.00041 0.00000 -0.00742 -0.00807 1.74586 A9 1.73198 -0.00032 0.00000 -0.03304 -0.03248 1.69950 A10 2.11256 -0.00190 0.00000 -0.01617 -0.01616 2.09640 A11 2.10183 0.00049 0.00000 0.00225 0.00208 2.10391 A12 1.58018 -0.00083 0.00000 0.01137 0.01140 1.59157 A13 2.00226 0.00140 0.00000 0.01681 0.01699 2.01924 A14 1.74891 0.00078 0.00000 -0.01021 -0.01060 1.73831 A15 1.72947 0.00000 0.00000 -0.01032 -0.00996 1.71951 A16 2.05389 0.00034 0.00000 0.00986 0.00975 2.06364 A17 2.10178 0.00046 0.00000 -0.00169 -0.00166 2.10011 A18 2.11475 -0.00082 0.00000 -0.00769 -0.00765 2.10710 A19 1.92657 0.00092 0.00000 0.00357 0.00385 1.93042 A20 1.87485 -0.00125 0.00000 -0.00840 -0.00816 1.86669 A21 1.97721 -0.00007 0.00000 -0.00011 -0.00104 1.97617 A22 1.85692 0.00026 0.00000 0.00373 0.00361 1.86053 A23 1.91755 -0.00071 0.00000 0.00570 0.00584 1.92339 A24 1.90628 0.00087 0.00000 -0.00470 -0.00434 1.90194 A25 1.97018 0.00021 0.00000 0.01248 0.01171 1.98189 A26 1.91742 0.00017 0.00000 0.00358 0.00370 1.92113 A27 1.88961 0.00057 0.00000 -0.00731 -0.00705 1.88256 A28 1.90886 -0.00003 0.00000 0.00478 0.00478 1.91364 A29 1.92314 -0.00057 0.00000 -0.01336 -0.01300 1.91014 A30 1.85078 -0.00038 0.00000 -0.00115 -0.00124 1.84955 A31 1.60215 0.00066 0.00000 -0.03184 -0.03135 1.57079 A32 1.86989 -0.00204 0.00000 -0.00681 -0.00879 1.86110 A33 1.63675 0.00191 0.00000 0.06057 0.06066 1.69741 A34 2.21397 -0.00156 0.00000 -0.01205 -0.01215 2.20181 A35 2.13556 -0.00278 0.00000 -0.02474 -0.02438 2.11117 A36 1.84621 0.00404 0.00000 0.03032 0.03000 1.87622 A37 1.85689 0.00326 0.00000 0.02517 0.02446 1.88135 A38 1.58576 -0.00308 0.00000 -0.03357 -0.03325 1.55251 A39 1.80611 0.00081 0.00000 -0.00507 -0.00465 1.80146 A40 2.18181 0.00177 0.00000 0.01599 0.01645 2.19827 A41 1.88230 -0.00378 0.00000 -0.02331 -0.02335 1.85895 A42 2.06499 0.00177 0.00000 0.01747 0.01712 2.08211 A43 2.36792 -0.00233 0.00000 -0.02015 -0.02009 2.34783 A44 1.89696 0.00156 0.00000 0.00882 0.00853 1.90549 A45 2.01764 0.00074 0.00000 0.01199 0.01206 2.02970 A46 2.34145 0.00130 0.00000 0.02126 0.02127 2.36272 A47 1.91277 -0.00112 0.00000 -0.01247 -0.01247 1.90030 A48 2.02884 -0.00017 0.00000 -0.00881 -0.00881 2.02003 A49 1.88253 -0.00065 0.00000 0.00084 0.00030 1.88283 D1 -0.63467 -0.00040 0.00000 0.02167 0.02190 -0.61276 D2 3.00796 -0.00097 0.00000 -0.03935 -0.03992 2.96804 D3 1.19499 0.00013 0.00000 0.00850 0.00754 1.20253 D4 2.65959 -0.00016 0.00000 0.02024 0.02077 2.68036 D5 0.01904 -0.00073 0.00000 -0.04078 -0.04106 -0.02202 D6 -1.79393 0.00037 0.00000 0.00707 0.00640 -1.78753 D7 -0.03263 -0.00020 0.00000 0.00284 0.00281 -0.02982 D8 -3.00520 0.00003 0.00000 0.00043 0.00063 -3.00457 D9 2.95687 -0.00051 0.00000 0.00483 0.00450 2.96137 D10 -0.01571 -0.00028 0.00000 0.00242 0.00232 -0.01338 D11 2.88597 0.00012 0.00000 -0.04812 -0.04835 2.83763 D12 -1.37953 0.00022 0.00000 -0.04652 -0.04664 -1.42616 D13 0.72727 0.00040 0.00000 -0.05825 -0.05823 0.66903 D14 -0.74106 0.00057 0.00000 0.01485 0.01471 -0.72635 D15 1.27662 0.00066 0.00000 0.01645 0.01642 1.29305 D16 -2.89977 0.00085 0.00000 0.00473 0.00483 -2.89494 D17 1.10835 0.00017 0.00000 -0.02963 -0.02929 1.07906 D18 3.12604 0.00026 0.00000 -0.02804 -0.02758 3.09846 D19 -1.05035 0.00045 0.00000 -0.03976 -0.03918 -1.08953 D20 -0.84371 -0.00332 0.00000 -0.07307 -0.07340 -0.91711 D21 1.37369 -0.00181 0.00000 -0.06265 -0.06289 1.31080 D22 -2.82499 -0.00072 0.00000 -0.05478 -0.05482 -2.87981 D23 1.23906 -0.00123 0.00000 -0.05395 -0.05445 1.18461 D24 -2.82672 0.00027 0.00000 -0.04353 -0.04394 -2.87067 D25 -0.74222 0.00136 0.00000 -0.03566 -0.03587 -0.77809 D26 -2.96041 -0.00202 0.00000 -0.07143 -0.07181 -3.03222 D27 -0.74301 -0.00051 0.00000 -0.06101 -0.06130 -0.80431 D28 1.34149 0.00058 0.00000 -0.05314 -0.05323 1.28827 D29 0.59636 -0.00003 0.00000 -0.00452 -0.00444 0.59192 D30 -2.71558 -0.00014 0.00000 -0.00146 -0.00163 -2.71721 D31 -2.94921 0.00026 0.00000 0.00767 0.00783 -2.94138 D32 0.02204 0.00015 0.00000 0.01073 0.01064 0.03268 D33 -1.18852 -0.00018 0.00000 0.00273 0.00333 -1.18518 D34 1.78274 -0.00029 0.00000 0.00579 0.00614 1.78887 D35 -0.45206 -0.00017 0.00000 -0.03155 -0.03169 -0.48375 D36 -2.58762 -0.00039 0.00000 -0.04899 -0.04897 -2.63659 D37 1.68179 -0.00035 0.00000 -0.04548 -0.04555 1.63624 D38 3.07192 -0.00030 0.00000 -0.04044 -0.04059 3.03133 D39 0.93636 -0.00053 0.00000 -0.05788 -0.05787 0.87849 D40 -1.07742 -0.00048 0.00000 -0.05437 -0.05445 -1.13187 D41 1.23849 -0.00114 0.00000 -0.02849 -0.02870 1.20979 D42 -0.89707 -0.00137 0.00000 -0.04593 -0.04598 -0.94304 D43 -2.91085 -0.00132 0.00000 -0.04242 -0.04256 -2.95341 D44 -1.03266 -0.00099 0.00000 -0.05002 -0.05012 -1.08278 D45 1.22948 -0.00301 0.00000 -0.07871 -0.07816 1.15133 D46 3.11082 0.00159 0.00000 -0.02683 -0.02644 3.08438 D47 3.12625 0.00103 0.00000 -0.03470 -0.03471 3.09153 D48 -0.89479 -0.00099 0.00000 -0.06339 -0.06275 -0.95754 D49 0.98654 0.00361 0.00000 -0.01151 -0.01103 0.97551 D50 1.07843 -0.00065 0.00000 -0.04665 -0.04694 1.03149 D51 -2.94261 -0.00268 0.00000 -0.07534 -0.07498 -3.01759 D52 -1.06127 0.00192 0.00000 -0.02346 -0.02326 -1.08453 D53 -0.19094 0.00154 0.00000 0.06712 0.06708 -0.12386 D54 1.94940 0.00187 0.00000 0.08378 0.08366 2.03306 D55 -2.30587 0.00107 0.00000 0.07752 0.07750 -2.22837 D56 -2.35458 0.00092 0.00000 0.05818 0.05830 -2.29628 D57 -0.21424 0.00126 0.00000 0.07484 0.07488 -0.13936 D58 1.81368 0.00045 0.00000 0.06858 0.06872 1.88239 D59 1.89796 0.00052 0.00000 0.05316 0.05314 1.95111 D60 -2.24487 0.00085 0.00000 0.06981 0.06972 -2.17516 D61 -0.21696 0.00005 0.00000 0.06356 0.06356 -0.15340 D62 -0.21412 0.00144 0.00000 0.07652 0.07659 -0.13753 D63 -2.01195 0.00208 0.00000 0.09313 0.09304 -1.91891 D64 1.71428 0.00220 0.00000 0.07204 0.07183 1.78611 D65 1.63224 -0.00026 0.00000 0.02095 0.02108 1.65333 D66 -0.16559 0.00037 0.00000 0.03757 0.03752 -0.12806 D67 -2.72255 0.00049 0.00000 0.01648 0.01632 -2.70623 D68 -1.94440 -0.00143 0.00000 0.00139 0.00156 -1.94284 D69 2.54096 -0.00079 0.00000 0.01801 0.01800 2.55895 D70 -0.01601 -0.00067 0.00000 -0.00308 -0.00320 -0.01921 D71 1.32062 0.00046 0.00000 -0.04144 -0.04204 1.27858 D72 -1.83866 0.00103 0.00000 -0.04264 -0.04317 -1.88183 D73 -0.32930 -0.00122 0.00000 -0.03950 -0.03935 -0.36866 D74 2.79461 -0.00065 0.00000 -0.04069 -0.04049 2.75411 D75 -3.06020 -0.00039 0.00000 -0.02406 -0.02382 -3.08403 D76 0.06371 0.00018 0.00000 -0.02526 -0.02496 0.03875 D77 -1.25759 0.00268 0.00000 0.06790 0.06746 -1.19013 D78 1.92661 0.00346 0.00000 0.04641 0.04606 1.97267 D79 3.06276 0.00015 0.00000 0.05110 0.05125 3.11400 D80 -0.03622 0.00092 0.00000 0.02960 0.02985 -0.00638 D81 0.46039 0.00008 0.00000 0.03096 0.03073 0.49111 D82 -2.63859 0.00086 0.00000 0.00946 0.00933 -2.62926 D83 0.07603 -0.00081 0.00000 -0.04516 -0.04545 0.03058 D84 -3.03255 -0.00012 0.00000 -0.06094 -0.06159 -3.09414 D85 -0.08693 0.00055 0.00000 0.04479 0.04444 -0.04249 D86 3.04052 0.00102 0.00000 0.04419 0.04390 3.08442 Item Value Threshold Converged? Maximum Force 0.005702 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.187824 0.001800 NO RMS Displacement 0.045972 0.001200 NO Predicted change in Energy=-2.387558D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.207930 0.666688 -0.791820 2 6 0 -1.326108 1.362937 0.031030 3 6 0 -1.276465 -1.345932 0.115930 4 6 0 -2.195180 -0.728477 -0.734217 5 1 0 -2.791774 1.185502 -1.565460 6 1 0 -2.779216 -1.319303 -1.454635 7 6 0 -1.018571 0.817463 1.382780 8 1 0 -0.084936 1.286003 1.794999 9 1 0 -1.861723 1.128450 2.062140 10 6 0 -0.899139 -0.700007 1.404894 11 1 0 0.147972 -0.992575 1.691105 12 1 0 -1.567711 -1.116721 2.208555 13 1 0 -1.100464 -2.432397 0.056313 14 1 0 -1.187445 2.448272 -0.099345 15 6 0 0.396335 -0.677132 -1.131313 16 1 0 0.003726 -1.257497 -1.969078 17 6 0 0.432259 0.729294 -1.038019 18 1 0 0.176320 1.432256 -1.835375 19 6 0 1.542491 1.063895 -0.097684 20 8 0 2.025574 2.103616 0.320487 21 6 0 1.489150 -1.208831 -0.279927 22 8 0 1.938064 -2.316794 -0.034238 23 8 0 2.139141 -0.128611 0.356897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392643 0.000000 3 C 2.396305 2.710654 0.000000 4 C 1.396412 2.390586 1.395722 0.000000 5 H 1.099345 2.174497 3.395790 2.170300 0.000000 6 H 2.170220 3.393101 2.173855 1.099625 2.507287 7 C 2.483183 1.489749 2.520257 2.873328 3.460032 8 H 3.403276 2.158243 3.341570 3.861113 4.316220 9 H 2.911730 2.113593 3.202003 3.373274 3.745361 10 C 2.899369 2.515063 1.490309 2.501265 3.995023 11 H 3.803728 3.236850 2.152918 3.382646 4.898095 12 H 3.548617 3.308881 2.125192 3.033869 4.587129 13 H 3.398550 3.802120 1.102242 2.174095 4.310438 14 H 2.166784 1.101896 3.801348 3.392687 2.513554 15 C 2.950137 2.911998 2.191157 2.622265 3.717785 16 H 3.159089 3.554654 2.448259 2.576807 3.734430 17 C 2.652382 2.153189 2.925389 3.020071 3.298592 18 H 2.712886 2.396990 3.692764 3.391950 2.990539 19 C 3.834743 2.887015 3.714755 4.193799 4.577664 20 O 4.607011 3.444730 4.779612 5.191139 5.254196 21 C 4.177081 3.825750 2.797164 3.743182 5.070674 22 O 5.163755 4.919299 3.361298 4.482904 6.081290 23 O 4.566079 3.786668 3.634047 4.509623 5.453097 6 7 8 9 10 6 H 0.000000 7 C 3.964413 0.000000 8 H 4.960533 1.122999 0.000000 9 H 4.381894 1.126565 1.803652 0.000000 10 C 3.477804 1.522323 2.181592 2.168362 0.000000 11 H 4.309392 2.175345 2.292806 2.945384 1.124257 12 H 3.863645 2.173598 2.853548 2.269068 1.125394 13 H 2.517966 3.511099 4.228573 4.157221 2.204626 14 H 4.308731 2.210147 2.480913 2.620801 3.501073 15 C 3.255925 3.249067 3.556518 4.307794 2.848003 16 H 2.830766 4.072530 4.543735 5.042158 3.536898 17 C 3.831956 2.823641 2.933156 3.877198 3.127834 18 H 4.056012 3.487443 3.642699 4.408689 4.025233 19 C 5.118408 2.968423 2.506012 4.032081 3.366102 20 O 6.160637 3.471236 2.701283 4.369827 4.194066 21 C 4.428442 3.627551 3.606558 4.709194 2.966724 22 O 5.026455 4.535769 4.518715 5.541018 3.568588 23 O 5.374907 3.452337 3.002630 4.527136 3.264343 11 12 13 14 15 11 H 0.000000 12 H 1.796312 0.000000 13 H 2.510821 2.565438 0.000000 14 H 4.102252 4.263822 4.883925 0.000000 15 C 2.850829 3.899415 2.594575 3.652597 0.000000 16 H 3.672592 4.465630 2.588791 4.318276 1.092162 17 C 3.239408 4.236495 3.680094 2.541542 1.409975 18 H 4.279798 5.088448 4.488230 2.430215 2.234643 19 C 3.061620 4.443780 4.385542 3.060891 2.326636 20 O 3.871742 5.181416 5.515190 3.258610 3.534785 21 C 2.393845 3.942769 2.883795 4.535545 1.483848 22 O 2.816877 4.331369 3.042074 5.699026 2.503795 23 O 2.547802 4.259783 3.986579 4.232571 2.356483 16 17 18 19 20 16 H 0.000000 17 C 2.235587 0.000000 18 H 2.698599 1.093360 0.000000 19 C 3.355410 1.492917 2.240911 0.000000 20 O 4.541703 2.504586 2.918596 1.220351 0.000000 21 C 2.249908 2.334106 3.334408 2.280644 3.408893 22 O 2.933834 3.543117 4.516991 3.404344 4.435484 23 O 3.353288 2.365425 3.330920 1.408796 2.235411 21 22 23 21 C 0.000000 22 O 1.220438 0.000000 23 O 1.412411 2.231941 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.351113 -0.476559 -0.753677 2 6 0 1.490229 -1.297682 -0.029737 3 6 0 1.261681 1.384091 0.291978 4 6 0 2.245737 0.904188 -0.573681 5 1 0 2.992283 -0.886072 -1.547251 6 1 0 2.813160 1.592817 -1.216330 7 6 0 1.104137 -0.896891 1.352164 8 1 0 0.190086 -1.457718 1.685498 9 1 0 1.943245 -1.215295 2.033092 10 6 0 0.885554 0.602032 1.503560 11 1 0 -0.187113 0.802103 1.774321 12 1 0 1.499155 0.984880 2.365785 13 1 0 1.017378 2.458505 0.321820 14 1 0 1.426793 -2.373255 -0.260595 15 6 0 -0.322688 0.728658 -1.072335 16 1 0 0.058305 1.405659 -1.840015 17 6 0 -0.270021 -0.679954 -1.104984 18 1 0 0.056865 -1.290659 -1.950929 19 6 0 -1.386058 -1.166385 -0.240896 20 8 0 -1.813774 -2.267594 0.065135 21 6 0 -1.474842 1.112431 -0.219655 22 8 0 -2.002643 2.163682 0.105565 23 8 0 -2.073484 -0.059155 0.294074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224011 0.8738791 0.6711600 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 470.1267159185 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.007783 -0.003122 -0.007282 Ang= 1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496195808444E-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 -0.002358403 -0.001621769 -0.001257039 2 6 0.001798738 0.002488124 0.001698203 3 6 -0.002036036 0.001747650 -0.000789903 4 6 0.001111351 -0.001720550 0.001053949 5 1 0.000355693 0.000119865 -0.000218782 6 1 0.000368558 -0.000149009 -0.000150736 7 6 -0.000414546 -0.000643961 0.000270551 8 1 0.000464575 -0.000195732 -0.000683194 9 1 0.000410432 0.000320357 0.000392337 10 6 0.001172879 0.000118246 -0.000545476 11 1 0.000137203 -0.000509171 0.000334673 12 1 -0.000736228 0.000270364 -0.000412897 13 1 0.000331909 0.000220304 -0.000565119 14 1 0.000350983 0.000340187 0.000560847 15 6 -0.002517546 -0.001158021 0.000677386 16 1 0.000968239 0.000007920 -0.000298458 17 6 0.002447217 -0.000447114 -0.000480360 18 1 -0.001165856 -0.000250324 -0.000043019 19 6 -0.001478923 -0.000151449 -0.000298515 20 8 -0.000239073 -0.000257053 0.000700872 21 6 0.002502543 0.001394683 0.000896807 22 8 -0.001154160 -0.000392363 0.000157241 23 8 -0.000319549 0.000468814 -0.000999366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517546 RMS 0.001028907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002990279 RMS 0.000456112 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04315 -0.00087 0.00140 0.00859 0.01141 Eigenvalues --- 0.01374 0.01452 0.01495 0.01991 0.02134 Eigenvalues --- 0.02681 0.02720 0.02837 0.03202 0.03425 Eigenvalues --- 0.03526 0.03551 0.03829 0.03847 0.03923 Eigenvalues --- 0.04142 0.04735 0.05058 0.05848 0.06264 Eigenvalues --- 0.06459 0.06783 0.06866 0.07089 0.08041 Eigenvalues --- 0.08772 0.08926 0.10021 0.10213 0.10348 Eigenvalues --- 0.11085 0.11932 0.12709 0.18273 0.27016 Eigenvalues --- 0.27778 0.28618 0.28965 0.30936 0.32125 Eigenvalues --- 0.32185 0.32247 0.32961 0.33321 0.33737 Eigenvalues --- 0.34763 0.36374 0.36773 0.36932 0.37444 Eigenvalues --- 0.38297 0.38682 0.43897 0.60561 0.67612 Eigenvalues --- 1.13615 1.13634 1.24087 Eigenvectors required to have negative eigenvalues: R10 R6 D81 D69 D73 1 -0.54166 -0.53110 0.17554 -0.16487 -0.16327 D67 D29 D1 D13 D63 1 0.14202 0.13227 -0.13225 0.13170 -0.12264 RFO step: Lambda0=1.297574431D-07 Lambda=-3.00415390D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11093691 RMS(Int)= 0.00499471 Iteration 2 RMS(Cart)= 0.00649992 RMS(Int)= 0.00140440 Iteration 3 RMS(Cart)= 0.00001464 RMS(Int)= 0.00140435 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00140435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63171 0.00299 0.00000 0.03890 0.03937 2.67108 R2 2.63884 0.00060 0.00000 -0.00179 -0.00074 2.63810 R3 2.07746 0.00002 0.00000 -0.00065 -0.00065 2.07681 R4 2.81522 -0.00018 0.00000 -0.00011 0.00003 2.81524 R5 2.08228 0.00031 0.00000 0.00077 0.00077 2.08305 R6 4.06894 -0.00057 0.00000 0.04415 0.04375 4.11268 R7 2.63753 -0.00187 0.00000 -0.01834 -0.01782 2.61971 R8 2.81628 -0.00013 0.00000 -0.00376 -0.00386 2.81241 R9 2.08294 -0.00013 0.00000 0.00015 0.00015 2.08309 R10 4.14069 -0.00043 0.00000 -0.08907 -0.08933 4.05136 R11 2.07799 -0.00002 0.00000 -0.00031 -0.00031 2.07768 R12 2.12216 0.00005 0.00000 0.00377 0.00377 2.12593 R13 2.12890 0.00002 0.00000 -0.00109 -0.00109 2.12781 R14 2.87677 -0.00017 0.00000 -0.00316 -0.00312 2.87366 R15 2.12454 0.00035 0.00000 0.00179 0.00179 2.12633 R16 2.12669 0.00004 0.00000 0.00254 0.00254 2.12923 R17 2.06389 -0.00012 0.00000 -0.00130 -0.00130 2.06259 R18 2.66447 -0.00017 0.00000 -0.00267 -0.00308 2.66139 R19 2.80407 0.00060 0.00000 0.02850 0.02850 2.83257 R20 2.06615 0.00014 0.00000 0.00045 0.00045 2.06660 R21 2.82120 -0.00113 0.00000 -0.02628 -0.02588 2.79532 R22 2.30613 -0.00007 0.00000 0.00035 0.00035 2.30648 R23 2.66224 -0.00058 0.00000 0.00912 0.00869 2.67093 R24 2.30629 -0.00004 0.00000 0.00079 0.00079 2.30708 R25 2.66907 -0.00058 0.00000 -0.02257 -0.02325 2.64582 A1 2.05935 -0.00039 0.00000 0.00731 0.00596 2.06531 A2 2.11314 -0.00002 0.00000 -0.02171 -0.02158 2.09155 A3 2.10063 0.00035 0.00000 0.00683 0.00650 2.10713 A4 2.07577 -0.00021 0.00000 0.00054 -0.00002 2.07574 A5 2.09695 0.00043 0.00000 0.01675 0.01691 2.11386 A6 1.64748 -0.00021 0.00000 -0.04110 -0.04201 1.60548 A7 2.02866 -0.00006 0.00000 -0.00274 -0.00277 2.02588 A8 1.74586 -0.00029 0.00000 0.00495 0.00339 1.74925 A9 1.69950 0.00013 0.00000 0.00327 0.00535 1.70485 A10 2.09640 0.00059 0.00000 0.00833 0.00768 2.10408 A11 2.10391 -0.00037 0.00000 0.00193 0.00271 2.10662 A12 1.59157 0.00055 0.00000 0.03664 0.03539 1.62697 A13 2.01924 -0.00012 0.00000 -0.00953 -0.00946 2.00979 A14 1.73831 -0.00066 0.00000 0.00905 0.00739 1.74570 A15 1.71951 -0.00016 0.00000 -0.04800 -0.04623 1.67328 A16 2.06364 0.00004 0.00000 -0.01144 -0.01223 2.05141 A17 2.10011 0.00021 0.00000 0.00528 0.00555 2.10566 A18 2.10710 -0.00025 0.00000 0.00415 0.00444 2.11154 A19 1.93042 -0.00012 0.00000 -0.01177 -0.01111 1.91931 A20 1.86669 0.00024 0.00000 0.00944 0.01001 1.87670 A21 1.97617 -0.00034 0.00000 0.00839 0.00624 1.98241 A22 1.86053 -0.00001 0.00000 -0.00627 -0.00654 1.85399 A23 1.92339 0.00018 0.00000 -0.00512 -0.00506 1.91833 A24 1.90194 0.00009 0.00000 0.00519 0.00629 1.90823 A25 1.98189 0.00058 0.00000 -0.00012 -0.00255 1.97934 A26 1.92113 -0.00032 0.00000 -0.00229 -0.00150 1.91962 A27 1.88256 -0.00028 0.00000 -0.01314 -0.01265 1.86991 A28 1.91364 0.00004 0.00000 0.01748 0.01748 1.93113 A29 1.91014 -0.00026 0.00000 -0.01211 -0.01079 1.89935 A30 1.84955 0.00021 0.00000 0.01024 0.00993 1.85947 A31 1.57079 0.00019 0.00000 0.01995 0.02228 1.59308 A32 1.86110 -0.00010 0.00000 0.02557 0.02043 1.88153 A33 1.69741 0.00011 0.00000 0.02804 0.03069 1.72811 A34 2.20181 0.00013 0.00000 -0.00434 -0.00562 2.19619 A35 2.11117 0.00027 0.00000 -0.00167 -0.00394 2.10724 A36 1.87622 -0.00049 0.00000 -0.02705 -0.02629 1.84993 A37 1.88135 0.00036 0.00000 -0.00447 -0.01058 1.87077 A38 1.55251 0.00001 0.00000 0.02594 0.02975 1.58226 A39 1.80146 -0.00118 0.00000 -0.12823 -0.12557 1.67589 A40 2.19827 -0.00019 0.00000 -0.00482 -0.00653 2.19174 A41 1.85895 0.00033 0.00000 0.02504 0.02394 1.88290 A42 2.08211 0.00025 0.00000 0.03345 0.03156 2.11367 A43 2.34783 0.00034 0.00000 0.03046 0.02986 2.37769 A44 1.90549 0.00014 0.00000 -0.00768 -0.00739 1.89810 A45 2.02970 -0.00048 0.00000 -0.02199 -0.02262 2.00708 A46 2.36272 -0.00091 0.00000 -0.04954 -0.04990 2.31281 A47 1.90030 -0.00013 0.00000 0.00922 0.00859 1.90889 A48 2.02003 0.00105 0.00000 0.04123 0.04059 2.06063 A49 1.88283 0.00014 0.00000 0.00257 0.00182 1.88465 D1 -0.61276 0.00013 0.00000 -0.00337 -0.00323 -0.61600 D2 2.96804 -0.00026 0.00000 -0.03958 -0.04036 2.92768 D3 1.20253 -0.00038 0.00000 -0.02169 -0.02374 1.17879 D4 2.68036 0.00048 0.00000 0.05250 0.05291 2.73327 D5 -0.02202 0.00008 0.00000 0.01629 0.01578 -0.00624 D6 -1.78753 -0.00003 0.00000 0.03417 0.03240 -1.75513 D7 -0.02982 0.00025 0.00000 0.05217 0.05201 0.02219 D8 -3.00457 0.00029 0.00000 0.06532 0.06597 -2.93860 D9 2.96137 -0.00013 0.00000 -0.00586 -0.00719 2.95418 D10 -0.01338 -0.00009 0.00000 0.00729 0.00678 -0.00661 D11 2.83763 -0.00064 0.00000 -0.10383 -0.10461 2.73301 D12 -1.42616 -0.00058 0.00000 -0.11206 -0.11257 -1.53873 D13 0.66903 -0.00052 0.00000 -0.09422 -0.09399 0.57505 D14 -0.72635 -0.00013 0.00000 -0.06421 -0.06447 -0.79081 D15 1.29305 -0.00008 0.00000 -0.07244 -0.07242 1.22062 D16 -2.89494 -0.00001 0.00000 -0.05460 -0.05384 -2.94878 D17 1.07906 -0.00015 0.00000 -0.05853 -0.05726 1.02180 D18 3.09846 -0.00010 0.00000 -0.06676 -0.06522 3.03324 D19 -1.08953 -0.00003 0.00000 -0.04893 -0.04664 -1.13617 D20 -0.91711 0.00011 0.00000 -0.13802 -0.13599 -1.05309 D21 1.31080 0.00000 0.00000 -0.13405 -0.13377 1.17703 D22 -2.87981 0.00013 0.00000 -0.10734 -0.10787 -2.98768 D23 1.18461 -0.00021 0.00000 -0.14679 -0.14548 1.03913 D24 -2.87067 -0.00033 0.00000 -0.14282 -0.14326 -3.01393 D25 -0.77809 -0.00020 0.00000 -0.11611 -0.11737 -0.89546 D26 -3.03222 -0.00030 0.00000 -0.14756 -0.14607 3.10490 D27 -0.80431 -0.00042 0.00000 -0.14359 -0.14385 -0.94816 D28 1.28827 -0.00029 0.00000 -0.11688 -0.11796 1.17031 D29 0.59192 -0.00037 0.00000 0.00123 0.00118 0.59309 D30 -2.71721 -0.00036 0.00000 -0.01186 -0.01274 -2.72995 D31 -2.94138 -0.00011 0.00000 0.00131 0.00190 -2.93948 D32 0.03268 -0.00010 0.00000 -0.01178 -0.01201 0.02066 D33 -1.18518 -0.00001 0.00000 -0.03238 -0.03035 -1.21553 D34 1.78887 0.00000 0.00000 -0.04547 -0.04426 1.74461 D35 -0.48375 -0.00014 0.00000 -0.09964 -0.09991 -0.58367 D36 -2.63659 -0.00037 0.00000 -0.12070 -0.11985 -2.75644 D37 1.63624 -0.00029 0.00000 -0.12436 -0.12385 1.51239 D38 3.03133 -0.00033 0.00000 -0.10196 -0.10298 2.92835 D39 0.87849 -0.00056 0.00000 -0.12302 -0.12292 0.75558 D40 -1.13187 -0.00048 0.00000 -0.12668 -0.12691 -1.25878 D41 1.20979 0.00025 0.00000 -0.04886 -0.05130 1.15849 D42 -0.94304 0.00002 0.00000 -0.06992 -0.07124 -1.01428 D43 -2.95341 0.00010 0.00000 -0.07359 -0.07523 -3.02864 D44 -1.08278 0.00010 0.00000 -0.13264 -0.13275 -1.21553 D45 1.15133 0.00030 0.00000 -0.12374 -0.12454 1.02678 D46 3.08438 -0.00021 0.00000 -0.13608 -0.13570 2.94868 D47 3.09153 -0.00053 0.00000 -0.14996 -0.14974 2.94180 D48 -0.95754 -0.00034 0.00000 -0.14106 -0.14153 -1.09907 D49 0.97551 -0.00085 0.00000 -0.15340 -0.15269 0.82283 D50 1.03149 -0.00019 0.00000 -0.12931 -0.12956 0.90193 D51 -3.01759 0.00000 0.00000 -0.12041 -0.12136 -3.13894 D52 -1.08453 -0.00050 0.00000 -0.13276 -0.13251 -1.21704 D53 -0.12386 -0.00002 0.00000 0.12462 0.12453 0.00066 D54 2.03306 0.00001 0.00000 0.13484 0.13413 2.16719 D55 -2.22837 0.00014 0.00000 0.15016 0.14979 -2.07859 D56 -2.29628 0.00026 0.00000 0.13786 0.13844 -2.15784 D57 -0.13936 0.00029 0.00000 0.14807 0.14805 0.00869 D58 1.88239 0.00042 0.00000 0.16340 0.16370 2.04610 D59 1.95111 0.00013 0.00000 0.14530 0.14557 2.09668 D60 -2.17516 0.00016 0.00000 0.15552 0.15518 -2.01998 D61 -0.15340 0.00029 0.00000 0.17085 0.17083 0.01743 D62 -0.13753 0.00054 0.00000 0.16786 0.16809 0.03056 D63 -1.91891 0.00033 0.00000 0.13940 0.14042 -1.77850 D64 1.78611 -0.00050 0.00000 0.03149 0.03212 1.81823 D65 1.65333 0.00077 0.00000 0.21309 0.21183 1.86516 D66 -0.12806 0.00056 0.00000 0.18464 0.18416 0.05610 D67 -2.70623 -0.00026 0.00000 0.07673 0.07587 -2.63036 D68 -1.94284 0.00064 0.00000 0.13679 0.13626 -1.80658 D69 2.55895 0.00043 0.00000 0.10834 0.10859 2.66755 D70 -0.01921 -0.00040 0.00000 0.00043 0.00030 -0.01891 D71 1.27858 -0.00017 0.00000 -0.12770 -0.12334 1.15524 D72 -1.88183 0.00040 0.00000 -0.06201 -0.05800 -1.93984 D73 -0.36866 -0.00052 0.00000 -0.16807 -0.16775 -0.53641 D74 2.75411 0.00006 0.00000 -0.10239 -0.10242 2.65170 D75 -3.08403 -0.00036 0.00000 -0.09620 -0.09679 3.10236 D76 0.03875 0.00021 0.00000 -0.03051 -0.03146 0.00729 D77 -1.19013 0.00050 0.00000 0.02958 0.02711 -1.16302 D78 1.97267 0.00048 0.00000 -0.01942 -0.02368 1.94900 D79 3.11400 0.00048 0.00000 0.07937 0.08179 -3.08739 D80 -0.00638 0.00046 0.00000 0.03038 0.03100 0.02463 D81 0.49111 -0.00011 0.00000 -0.00543 -0.00616 0.48495 D82 -2.62926 -0.00013 0.00000 -0.05442 -0.05695 -2.68621 D83 0.03058 -0.00031 0.00000 -0.04913 -0.05035 -0.01977 D84 -3.09414 -0.00034 0.00000 -0.08878 -0.08979 3.09925 D85 -0.04249 0.00007 0.00000 0.04895 0.05049 0.00800 D86 3.08442 0.00049 0.00000 0.09914 0.10402 -3.09474 Item Value Threshold Converged? Maximum Force 0.002990 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.529186 0.001800 NO RMS Displacement 0.111640 0.001200 NO Predicted change in Energy=-2.992739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.204533 0.700597 -0.749276 2 6 0 -1.275246 1.363863 0.084038 3 6 0 -1.295460 -1.343903 0.059273 4 6 0 -2.199766 -0.695299 -0.767373 5 1 0 -2.768044 1.270052 -1.501595 6 1 0 -2.765179 -1.247794 -1.531485 7 6 0 -0.919369 0.753360 1.395537 8 1 0 0.087444 1.125747 1.732092 9 1 0 -1.662458 1.125154 2.155432 10 6 0 -0.931143 -0.767209 1.382009 11 1 0 0.062162 -1.174655 1.718787 12 1 0 -1.695847 -1.131491 2.125023 13 1 0 -1.111330 -2.425529 -0.047013 14 1 0 -1.098450 2.447851 -0.009703 15 6 0 0.396600 -0.718490 -1.099196 16 1 0 0.103837 -1.370735 -1.923930 17 6 0 0.404451 0.689608 -1.124453 18 1 0 0.070628 1.312876 -1.958752 19 6 0 1.459160 1.154643 -0.197401 20 8 0 1.868224 2.232703 0.202809 21 6 0 1.489168 -1.120703 -0.155103 22 8 0 1.874516 -2.207566 0.245795 23 8 0 2.105003 0.027017 0.358505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413474 0.000000 3 C 2.379106 2.707955 0.000000 4 C 1.396021 2.412423 1.386290 0.000000 5 H 1.099003 2.179789 3.381948 2.173620 0.000000 6 H 2.173109 3.413293 2.167907 1.099459 2.518025 7 C 2.500930 1.489762 2.515066 2.901070 3.475333 8 H 3.404570 2.151675 3.287844 3.846409 4.316407 9 H 2.985201 2.120753 3.259573 3.485045 3.823240 10 C 2.884155 2.518850 1.488265 2.496882 3.979926 11 H 3.840028 3.302293 2.150760 3.395158 4.935334 12 H 3.446289 3.251049 2.114889 2.968191 4.479886 13 H 3.385399 3.795199 1.102322 2.167327 4.303234 14 H 2.196197 1.102303 3.797494 3.415603 2.529920 15 C 2.983647 2.920840 2.143888 2.617586 3.759149 16 H 3.316444 3.662217 2.427312 2.664662 3.924261 17 C 2.635844 2.176338 2.902768 2.971096 3.247133 18 H 2.648410 2.446828 3.605148 3.256813 2.875567 19 C 3.732743 2.756802 3.727807 4.139431 4.425325 20 O 4.454343 3.263494 4.777197 5.105192 5.032561 21 C 4.160962 3.724546 2.801772 3.763519 5.064840 22 O 5.107467 4.764690 3.290813 4.462424 6.058099 23 O 4.500332 3.645349 3.678602 4.507813 5.362061 6 7 8 9 10 6 H 0.000000 7 C 3.997385 0.000000 8 H 4.941871 1.124995 0.000000 9 H 4.521088 1.125990 1.800382 0.000000 10 C 3.476075 1.520675 2.177926 2.171185 0.000000 11 H 4.308535 2.187496 2.300579 2.907593 1.125206 12 H 3.811437 2.165117 2.903385 2.257097 1.126740 13 H 2.515141 3.496160 4.148956 4.214482 2.196496 14 H 4.330311 2.208635 2.487600 2.599124 3.507344 15 C 3.234793 3.181479 3.393078 4.269818 2.814543 16 H 2.898342 4.071559 4.427097 5.098084 3.516342 17 C 3.737078 2.847263 2.906984 3.901212 3.191939 18 H 3.844657 3.541808 3.695623 4.468259 4.060909 19 C 5.039497 2.890654 2.367569 3.909117 3.449869 20 O 6.048972 3.373682 2.595233 4.183912 4.269244 21 C 4.473259 3.423105 3.251595 4.507238 2.888871 22 O 5.060302 4.230223 4.063703 5.221487 3.352213 23 O 5.377349 3.278695 2.676657 4.316088 3.300991 11 12 13 14 15 11 H 0.000000 12 H 1.804851 0.000000 13 H 2.461670 2.594982 0.000000 14 H 4.178187 4.210181 4.873539 0.000000 15 C 2.874189 3.865811 2.508968 3.667136 0.000000 16 H 3.648229 4.437355 2.472254 4.437494 1.091476 17 C 3.417111 4.276300 3.628022 2.567644 1.408346 18 H 4.439840 5.076670 4.362045 2.540414 2.229695 19 C 3.324005 4.535872 4.409951 2.872105 2.334715 20 O 4.143687 5.264533 5.535276 2.982048 3.545481 21 C 2.355996 3.917066 2.911502 4.410384 1.498930 22 O 2.553671 4.175754 3.008076 5.529621 2.492104 23 O 2.732688 4.348470 4.065000 4.032137 2.366287 16 17 18 19 20 16 H 0.000000 17 C 2.230368 0.000000 18 H 2.684042 1.093598 0.000000 19 C 3.345943 1.479221 2.248426 0.000000 20 O 4.541018 2.507070 2.958003 1.220539 0.000000 21 C 2.260621 2.322386 3.344804 2.275937 3.393688 22 O 2.922892 3.525945 4.528526 3.416635 4.440482 23 O 3.341838 2.351610 3.340927 1.413394 2.223815 21 22 23 21 C 0.000000 22 O 1.220854 0.000000 23 O 1.400110 2.249265 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.295590 -0.723578 -0.615560 2 6 0 1.313526 -1.371355 0.167921 3 6 0 1.362620 1.335816 0.125121 4 6 0 2.306041 0.672118 -0.643815 5 1 0 2.895348 -1.304245 -1.330348 6 1 0 2.919767 1.213206 -1.378236 7 6 0 0.889523 -0.747373 1.452546 8 1 0 -0.138603 -1.107350 1.733594 9 1 0 1.584171 -1.120541 2.256326 10 6 0 0.917493 0.772861 1.428913 11 1 0 -0.089241 1.192527 1.705417 12 1 0 1.642159 1.135372 2.211849 13 1 0 1.195857 2.418336 0.000796 14 1 0 1.131375 -2.454257 0.071922 15 6 0 -0.266757 0.718033 -1.123771 16 1 0 0.079253 1.361051 -1.935020 17 6 0 -0.287452 -0.690074 -1.139433 18 1 0 0.087142 -1.322944 -1.948823 19 6 0 -1.398070 -1.137695 -0.270953 20 8 0 -1.840257 -2.208621 0.112850 21 6 0 -1.407335 1.138092 -0.246603 22 8 0 -1.803899 2.231698 0.123865 23 8 0 -2.063131 0.000395 0.239075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2174004 0.9052981 0.6907827 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.3658980579 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998983 0.034090 0.008007 0.028402 Ang= 5.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.487673969112E-01 A.U. after 16 cycles NFock= 15 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 0.011962390 0.009934385 0.006433463 2 6 -0.011431074 -0.012416778 -0.010675749 3 6 0.010736235 -0.008801820 0.003700680 4 6 -0.006160399 0.010085339 -0.004034508 5 1 -0.001086260 -0.000268093 0.000721833 6 1 -0.000901756 0.000255914 0.000424040 7 6 0.001218870 0.001755188 -0.000169898 8 1 -0.000624329 -0.000000162 0.000976175 9 1 -0.000170886 -0.000113440 -0.000197817 10 6 -0.002798916 0.000120134 0.001584744 11 1 -0.001245734 0.001055375 0.001069846 12 1 0.000624536 -0.000336203 0.000324608 13 1 -0.001364099 -0.001475553 0.000263698 14 1 -0.001070404 -0.001127290 -0.000694317 15 6 0.006795367 -0.001056330 0.004206282 16 1 -0.000043555 -0.000682649 -0.000103096 17 6 -0.008384067 0.007219605 -0.001842094 18 1 0.000676800 0.000103628 0.000671640 19 6 0.004999712 -0.000043783 0.001723338 20 8 -0.000258878 0.001635358 -0.002124511 21 6 -0.009445912 -0.005663125 -0.005891889 22 8 0.004846079 0.001394202 0.001096604 23 8 0.003126279 -0.001573902 0.002536925 ------------------------------------------------------------------- Cartesian Forces: Max 0.012416778 RMS 0.004668353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015961063 RMS 0.002128790 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04657 -0.00283 0.00189 0.00567 0.01141 Eigenvalues --- 0.01371 0.01480 0.01503 0.01860 0.02082 Eigenvalues --- 0.02675 0.02725 0.02845 0.02922 0.03422 Eigenvalues --- 0.03483 0.03618 0.03836 0.03871 0.03891 Eigenvalues --- 0.04126 0.04818 0.05073 0.05843 0.06252 Eigenvalues --- 0.06435 0.06816 0.06998 0.07301 0.08082 Eigenvalues --- 0.08775 0.08942 0.09763 0.10178 0.10273 Eigenvalues --- 0.11042 0.12069 0.12946 0.18386 0.27200 Eigenvalues --- 0.27907 0.28661 0.30271 0.31044 0.32125 Eigenvalues --- 0.32190 0.32254 0.33000 0.33332 0.34075 Eigenvalues --- 0.34774 0.36377 0.36790 0.37014 0.37548 Eigenvalues --- 0.38540 0.38752 0.43930 0.60775 0.67699 Eigenvalues --- 1.13633 1.13656 1.24541 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D81 D67 1 -0.55081 -0.52093 -0.16038 0.15461 0.13842 D13 D1 D69 D29 R7 1 0.13598 -0.13460 -0.13111 0.12868 0.12302 RFO step: Lambda0=6.921143927D-05 Lambda=-4.80833542D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07016533 RMS(Int)= 0.00319429 Iteration 2 RMS(Cart)= 0.00351751 RMS(Int)= 0.00079025 Iteration 3 RMS(Cart)= 0.00001234 RMS(Int)= 0.00079013 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00079013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67108 -0.01596 0.00000 -0.08687 -0.08700 2.58407 R2 2.63810 -0.00162 0.00000 0.00771 0.00742 2.64552 R3 2.07681 -0.00008 0.00000 0.00283 0.00283 2.07964 R4 2.81524 0.00155 0.00000 0.00749 0.00704 2.82229 R5 2.08305 -0.00122 0.00000 0.00211 0.00211 2.08516 R6 4.11268 0.00026 0.00000 0.10249 0.10223 4.21491 R7 2.61971 0.01017 0.00000 0.05987 0.05973 2.67944 R8 2.81241 0.00097 0.00000 -0.00296 -0.00267 2.80974 R9 2.08309 0.00119 0.00000 0.00213 0.00213 2.08521 R10 4.05136 0.00104 0.00000 0.04442 0.04495 4.09631 R11 2.07768 0.00004 0.00000 -0.00123 -0.00123 2.07644 R12 2.12593 -0.00027 0.00000 0.00189 0.00189 2.12782 R13 2.12781 -0.00006 0.00000 -0.00256 -0.00256 2.12525 R14 2.87366 0.00053 0.00000 -0.00029 -0.00049 2.87317 R15 2.12633 -0.00116 0.00000 0.00043 0.00043 2.12676 R16 2.12923 -0.00010 0.00000 -0.00442 -0.00442 2.12481 R17 2.06259 0.00050 0.00000 0.00486 0.00486 2.06745 R18 2.66139 0.00500 0.00000 0.01517 0.01605 2.67744 R19 2.83257 -0.00249 0.00000 -0.02218 -0.02229 2.81028 R20 2.06660 -0.00066 0.00000 -0.00879 -0.00879 2.05781 R21 2.79532 0.00358 0.00000 0.00960 0.00992 2.80524 R22 2.30648 0.00066 0.00000 0.00204 0.00204 2.30853 R23 2.67093 0.00271 0.00000 -0.01548 -0.01563 2.65530 R24 2.30708 0.00065 0.00000 0.00051 0.00051 2.30759 R25 2.64582 0.00279 0.00000 0.02523 0.02480 2.67062 A1 2.06531 0.00157 0.00000 -0.01611 -0.01648 2.04883 A2 2.09155 -0.00020 0.00000 0.01766 0.01753 2.10909 A3 2.10713 -0.00113 0.00000 -0.00751 -0.00766 2.09947 A4 2.07574 0.00198 0.00000 0.03177 0.03248 2.10823 A5 2.11386 -0.00209 0.00000 -0.01230 -0.01216 2.10170 A6 1.60548 0.00060 0.00000 -0.03705 -0.03827 1.56721 A7 2.02588 -0.00038 0.00000 -0.03697 -0.03844 1.98744 A8 1.74925 0.00134 0.00000 0.02935 0.02910 1.77836 A9 1.70485 -0.00070 0.00000 0.05508 0.05679 1.76165 A10 2.10408 -0.00363 0.00000 -0.01467 -0.01463 2.08945 A11 2.10662 0.00203 0.00000 -0.01839 -0.01956 2.08706 A12 1.62697 -0.00241 0.00000 -0.00107 -0.00116 1.62580 A13 2.00979 0.00120 0.00000 0.00621 0.00440 2.01419 A14 1.74570 0.00356 0.00000 0.00149 0.00067 1.74638 A15 1.67328 0.00010 0.00000 0.07178 0.07269 1.74597 A16 2.05141 0.00009 0.00000 0.01691 0.01591 2.06732 A17 2.10566 -0.00049 0.00000 -0.00093 -0.00189 2.10377 A18 2.11154 0.00041 0.00000 -0.02777 -0.02827 2.08327 A19 1.91931 0.00092 0.00000 -0.00875 -0.00865 1.91066 A20 1.87670 -0.00137 0.00000 0.00485 0.00470 1.88139 A21 1.98241 0.00129 0.00000 0.00983 0.00944 1.99185 A22 1.85399 0.00000 0.00000 -0.00373 -0.00368 1.85031 A23 1.91833 -0.00098 0.00000 -0.01701 -0.01724 1.90109 A24 1.90823 0.00005 0.00000 0.01471 0.01503 1.92325 A25 1.97934 -0.00217 0.00000 -0.01266 -0.01236 1.96698 A26 1.91962 0.00118 0.00000 0.00158 0.00098 1.92061 A27 1.86991 0.00116 0.00000 0.01823 0.01797 1.88788 A28 1.93113 0.00035 0.00000 -0.02417 -0.02478 1.90635 A29 1.89935 0.00035 0.00000 0.02654 0.02679 1.92613 A30 1.85947 -0.00079 0.00000 -0.00734 -0.00707 1.85240 A31 1.59308 0.00033 0.00000 0.00868 0.00946 1.60254 A32 1.88153 -0.00142 0.00000 -0.00788 -0.00872 1.87281 A33 1.72811 0.00126 0.00000 0.03090 0.03143 1.75953 A34 2.19619 -0.00069 0.00000 -0.01298 -0.01324 2.18296 A35 2.10724 -0.00156 0.00000 -0.01109 -0.01167 2.09557 A36 1.84993 0.00210 0.00000 0.00763 0.00765 1.85757 A37 1.87077 -0.00013 0.00000 -0.01090 -0.01274 1.85803 A38 1.58226 -0.00180 0.00000 -0.03814 -0.03685 1.54541 A39 1.67589 0.00430 0.00000 -0.04360 -0.04229 1.63360 A40 2.19174 0.00145 0.00000 0.00445 0.00269 2.19443 A41 1.88290 -0.00232 0.00000 -0.00681 -0.00825 1.87465 A42 2.11367 0.00002 0.00000 0.04720 0.04523 2.15889 A43 2.37769 -0.00249 0.00000 -0.05486 -0.05458 2.32312 A44 1.89810 0.00004 0.00000 0.00140 0.00083 1.89893 A45 2.00708 0.00247 0.00000 0.05333 0.05358 2.06065 A46 2.31281 0.00534 0.00000 0.09245 0.09260 2.40542 A47 1.90889 0.00000 0.00000 -0.00505 -0.00654 1.90235 A48 2.06063 -0.00527 0.00000 -0.08541 -0.08522 1.97540 A49 1.88465 0.00021 0.00000 0.00416 0.00258 1.88723 D1 -0.61600 -0.00059 0.00000 0.02979 0.02940 -0.58660 D2 2.92768 0.00086 0.00000 0.08758 0.08699 3.01467 D3 1.17879 0.00162 0.00000 0.04748 0.04546 1.22425 D4 2.73327 -0.00178 0.00000 0.06255 0.06313 2.79640 D5 -0.00624 -0.00032 0.00000 0.12034 0.12073 0.11448 D6 -1.75513 0.00043 0.00000 0.08025 0.07919 -1.67594 D7 0.02219 -0.00087 0.00000 -0.03673 -0.03685 -0.01466 D8 -2.93860 -0.00102 0.00000 0.03859 0.03953 -2.89907 D9 2.95418 0.00045 0.00000 -0.06670 -0.06726 2.88691 D10 -0.00661 0.00030 0.00000 0.00861 0.00911 0.00251 D11 2.73301 0.00194 0.00000 -0.00852 -0.00900 2.72402 D12 -1.53873 0.00166 0.00000 -0.01483 -0.01528 -1.55401 D13 0.57505 0.00159 0.00000 0.01333 0.01336 0.58841 D14 -0.79081 0.00013 0.00000 -0.05887 -0.05842 -0.84924 D15 1.22062 -0.00014 0.00000 -0.06518 -0.06471 1.15592 D16 -2.94878 -0.00022 0.00000 -0.03701 -0.03607 -2.98485 D17 1.02180 -0.00006 0.00000 0.00950 0.00989 1.03169 D18 3.03324 -0.00034 0.00000 0.00319 0.00361 3.03685 D19 -1.13617 -0.00041 0.00000 0.03135 0.03225 -1.10392 D20 -1.05309 -0.00245 0.00000 -0.11666 -0.11693 -1.17003 D21 1.17703 -0.00164 0.00000 -0.12990 -0.13072 1.04631 D22 -2.98768 -0.00152 0.00000 -0.09067 -0.09069 -3.07837 D23 1.03913 -0.00009 0.00000 -0.08829 -0.08870 0.95044 D24 -3.01393 0.00072 0.00000 -0.10153 -0.10248 -3.11641 D25 -0.89546 0.00084 0.00000 -0.06229 -0.06245 -0.95791 D26 3.10490 -0.00034 0.00000 -0.10433 -0.10352 3.00137 D27 -0.94816 0.00047 0.00000 -0.11757 -0.11731 -1.06548 D28 1.17031 0.00058 0.00000 -0.07833 -0.07728 1.09303 D29 0.59309 0.00123 0.00000 0.00457 0.00455 0.59765 D30 -2.72995 0.00128 0.00000 -0.06806 -0.06810 -2.79805 D31 -2.93948 0.00030 0.00000 -0.07434 -0.07357 -3.01305 D32 0.02066 0.00036 0.00000 -0.14697 -0.14622 -0.12556 D33 -1.21553 -0.00074 0.00000 0.00644 0.00736 -1.20817 D34 1.74461 -0.00069 0.00000 -0.06620 -0.06529 1.67932 D35 -0.58367 0.00070 0.00000 0.03764 0.03720 -0.54647 D36 -2.75644 0.00093 0.00000 0.07758 0.07756 -2.67888 D37 1.51239 0.00061 0.00000 0.07544 0.07547 1.58786 D38 2.92835 0.00133 0.00000 0.11736 0.11710 3.04545 D39 0.75558 0.00155 0.00000 0.15730 0.15746 0.91304 D40 -1.25878 0.00124 0.00000 0.15516 0.15537 -1.10341 D41 1.15849 -0.00095 0.00000 0.03317 0.03215 1.19064 D42 -1.01428 -0.00073 0.00000 0.07311 0.07252 -0.94176 D43 -3.02864 -0.00104 0.00000 0.07096 0.07042 -2.95822 D44 -1.21553 -0.00210 0.00000 -0.08615 -0.08630 -1.30183 D45 1.02678 -0.00311 0.00000 -0.09878 -0.09913 0.92765 D46 2.94868 -0.00072 0.00000 -0.08037 -0.08075 2.86793 D47 2.94180 0.00160 0.00000 -0.07103 -0.07106 2.87074 D48 -1.09907 0.00059 0.00000 -0.08367 -0.08389 -1.18297 D49 0.82283 0.00297 0.00000 -0.06525 -0.06551 0.75731 D50 0.90193 -0.00040 0.00000 -0.09573 -0.09567 0.80626 D51 -3.13894 -0.00141 0.00000 -0.10837 -0.10851 3.03574 D52 -1.21704 0.00098 0.00000 -0.08995 -0.09013 -1.30717 D53 0.00066 0.00130 0.00000 -0.01739 -0.01756 -0.01690 D54 2.16719 0.00151 0.00000 -0.04359 -0.04367 2.12352 D55 -2.07859 0.00096 0.00000 -0.05055 -0.05097 -2.12955 D56 -2.15784 -0.00008 0.00000 -0.00004 0.00010 -2.15774 D57 0.00869 0.00013 0.00000 -0.02624 -0.02601 -0.01732 D58 2.04610 -0.00042 0.00000 -0.03319 -0.03331 2.01279 D59 2.09668 0.00044 0.00000 0.00567 0.00586 2.10254 D60 -2.01998 0.00065 0.00000 -0.02053 -0.02024 -2.04022 D61 0.01743 0.00011 0.00000 -0.02748 -0.02754 -0.01011 D62 0.03056 -0.00131 0.00000 0.08284 0.08184 0.11240 D63 -1.77850 0.00046 0.00000 0.13999 0.13921 -1.63929 D64 1.81823 0.00256 0.00000 0.02702 0.02689 1.84512 D65 1.86516 -0.00241 0.00000 0.08106 0.08040 1.94556 D66 0.05610 -0.00064 0.00000 0.13822 0.13777 0.19387 D67 -2.63036 0.00145 0.00000 0.02525 0.02545 -2.60491 D68 -1.80658 -0.00304 0.00000 0.04817 0.04689 -1.75969 D69 2.66755 -0.00127 0.00000 0.10532 0.10426 2.77181 D70 -0.01891 0.00083 0.00000 -0.00765 -0.00806 -0.02697 D71 1.15524 0.00135 0.00000 0.11002 0.11139 1.26663 D72 -1.93984 -0.00020 0.00000 0.05872 0.05889 -1.88095 D73 -0.53641 0.00054 0.00000 0.08319 0.08379 -0.45262 D74 2.65170 -0.00101 0.00000 0.03189 0.03128 2.68298 D75 3.10236 0.00089 0.00000 0.11515 0.11627 -3.06455 D76 0.00729 -0.00067 0.00000 0.06385 0.06377 0.07106 D77 -1.16302 -0.00045 0.00000 -0.07547 -0.07554 -1.23856 D78 1.94900 0.00022 0.00000 -0.08013 -0.08121 1.86779 D79 -3.08739 -0.00142 0.00000 -0.04548 -0.04475 -3.13214 D80 0.02463 -0.00075 0.00000 -0.05014 -0.05042 -0.02579 D81 0.48495 0.00007 0.00000 -0.13993 -0.14136 0.34360 D82 -2.68621 0.00075 0.00000 -0.14459 -0.14703 -2.83324 D83 -0.01977 0.00027 0.00000 0.09007 0.09032 0.07055 D84 3.09925 0.00070 0.00000 0.08466 0.08373 -3.10020 D85 0.00800 0.00024 0.00000 -0.09534 -0.09577 -0.08778 D86 -3.09474 -0.00136 0.00000 -0.14324 -0.13900 3.04944 Item Value Threshold Converged? Maximum Force 0.015961 0.000450 NO RMS Force 0.002129 0.000300 NO Maximum Displacement 0.335715 0.001800 NO RMS Displacement 0.070590 0.001200 NO Predicted change in Energy=-3.853940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.166471 0.772762 -0.742003 2 6 0 -1.270945 1.352948 0.113151 3 6 0 -1.325397 -1.350721 0.061061 4 6 0 -2.213295 -0.626045 -0.773760 5 1 0 -2.656183 1.362613 -1.531532 6 1 0 -2.736178 -1.148849 -1.586559 7 6 0 -0.940017 0.714685 1.422203 8 1 0 0.075126 1.062454 1.763387 9 1 0 -1.671806 1.097073 2.185790 10 6 0 -0.956829 -0.805379 1.394284 11 1 0 0.053471 -1.192916 1.703660 12 1 0 -1.688628 -1.202442 2.149990 13 1 0 -1.259475 -2.447884 -0.036313 14 1 0 -1.106325 2.443848 0.093971 15 6 0 0.419604 -0.764355 -1.083471 16 1 0 0.161438 -1.451380 -1.894823 17 6 0 0.405928 0.649246 -1.178261 18 1 0 -0.018904 1.227603 -1.997301 19 6 0 1.452819 1.166024 -0.261413 20 8 0 1.829632 2.292190 0.025156 21 6 0 1.507612 -1.111574 -0.130974 22 8 0 2.042515 -2.119739 0.303339 23 8 0 2.056677 0.079937 0.394435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367433 0.000000 3 C 2.421053 2.704719 0.000000 4 C 1.399950 2.364540 1.417900 0.000000 5 H 1.100499 2.150340 3.416068 2.173736 0.000000 6 H 2.174954 3.360790 2.178464 1.098806 2.513338 7 C 2.488243 1.493489 2.503424 2.870722 3.477008 8 H 3.374265 2.149319 3.268454 3.811169 4.290295 9 H 2.986946 2.126498 3.259780 3.467171 3.854606 10 C 2.918473 2.529495 1.486850 2.512226 4.018506 11 H 3.843605 3.281039 2.150421 3.405463 4.933500 12 H 3.534599 3.294418 2.125453 3.025859 4.590128 13 H 3.419533 3.803788 1.103447 2.184651 4.325085 14 H 2.148323 1.103417 3.801030 3.376771 2.492667 15 C 3.027725 2.961897 2.167674 2.654658 3.766327 16 H 3.419789 3.734693 2.458921 2.752692 3.998690 17 C 2.612052 2.230436 2.921176 2.941141 3.163892 18 H 2.528774 2.457097 3.548455 3.122245 2.681494 19 C 3.672177 2.755744 3.762510 4.112712 4.305316 20 O 4.343505 3.240909 4.819367 5.049714 4.838380 21 C 4.174082 3.722075 2.849563 3.807106 5.041860 22 O 5.212952 4.803618 3.463080 4.637152 6.129543 23 O 4.427921 3.573898 3.687323 4.482828 5.250301 6 7 8 9 10 6 H 0.000000 7 C 3.968829 0.000000 8 H 4.900554 1.125995 0.000000 9 H 4.517484 1.124633 1.797608 0.000000 10 C 3.488478 1.520414 2.165634 2.181054 0.000000 11 H 4.313887 2.169142 2.256265 2.907417 1.125435 12 H 3.880984 2.182995 2.896557 2.299854 1.124402 13 H 2.504278 3.497309 4.164440 4.204102 2.199096 14 H 4.288131 2.186747 2.468000 2.551329 3.502947 15 C 3.218679 3.211625 3.400073 4.304298 2.834700 16 H 2.929629 4.111898 4.439517 5.148475 3.533562 17 C 3.643169 2.928867 2.988890 3.979242 3.254386 18 H 3.633154 3.578343 3.765486 4.499708 4.063935 19 C 4.966119 2.960394 2.451240 3.969488 3.526212 20 O 5.940117 3.480117 2.758982 4.284473 4.385636 21 C 4.486632 3.426145 3.219785 4.511564 2.914384 22 O 5.229747 4.263955 4.016057 5.261908 3.451632 23 O 5.329701 3.231004 2.601137 4.259707 3.296165 11 12 13 14 15 11 H 0.000000 12 H 1.798391 0.000000 13 H 2.515209 2.552493 0.000000 14 H 4.142738 4.226313 4.895863 0.000000 15 C 2.843558 3.884821 2.598099 3.742646 0.000000 16 H 3.609369 4.454798 2.542848 4.553605 1.094050 17 C 3.438496 4.346627 3.697273 2.669472 1.416841 18 H 4.422811 5.088528 4.346688 2.652386 2.235010 19 C 3.374061 4.614454 4.524107 2.882420 2.338734 20 O 4.256534 5.394953 5.658150 2.940676 3.543967 21 C 2.342440 3.927722 3.074322 4.418630 1.487135 22 O 2.603113 4.262978 3.335593 5.548455 2.528665 23 O 2.710547 4.330564 4.191932 3.960169 2.361577 16 17 18 19 20 16 H 0.000000 17 C 2.232905 0.000000 18 H 2.687001 1.088947 0.000000 19 C 3.344622 1.484470 2.276634 0.000000 20 O 4.525870 2.484836 2.939517 1.221621 0.000000 21 C 2.244730 2.326156 3.359341 2.281989 3.422525 22 O 2.969356 3.541304 4.554897 3.385695 4.425813 23 O 3.343287 2.349992 3.368319 1.405122 2.254324 21 22 23 21 C 0.000000 22 O 1.221125 0.000000 23 O 1.413233 2.201607 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.271028 -0.760616 -0.594409 2 6 0 1.350665 -1.297837 0.262446 3 6 0 1.363935 1.396530 0.026396 4 6 0 2.296723 0.633400 -0.720584 5 1 0 2.802005 -1.393644 -1.321345 6 1 0 2.843988 1.109275 -1.546064 7 6 0 0.956290 -0.578107 1.510231 8 1 0 -0.066266 -0.920790 1.833978 9 1 0 1.662253 -0.893725 2.326810 10 6 0 0.949906 0.936561 1.378333 11 1 0 -0.078276 1.325265 1.619902 12 1 0 1.643729 1.397903 2.133352 13 1 0 1.284504 2.483067 -0.148883 14 1 0 1.204444 -2.390401 0.311953 15 6 0 -0.323177 0.700824 -1.143414 16 1 0 -0.043060 1.335640 -1.989280 17 6 0 -0.283017 -0.715443 -1.139962 18 1 0 0.184166 -1.340236 -1.899685 19 6 0 -1.358137 -1.188049 -0.231990 20 8 0 -1.728290 -2.298921 0.116301 21 6 0 -1.454657 1.091712 -0.261070 22 8 0 -2.022943 2.116932 0.081160 23 8 0 -2.005622 -0.071287 0.322965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2094953 0.8917358 0.6864676 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 471.2123684862 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999532 0.023148 -0.006791 -0.018832 Ang= 3.51 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) = -0.458601345602E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-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 -0.008352397 -0.012555732 -0.015239377 2 6 0.004599311 0.015920899 0.024518662 3 6 -0.026184401 0.011279315 -0.013657793 4 6 0.020258270 -0.021071363 0.010523367 5 1 -0.003018195 -0.000431487 0.001063234 6 1 -0.002803804 0.000148660 0.001748858 7 6 0.005113416 0.000955498 -0.000993434 8 1 -0.000218580 0.000812485 0.000146479 9 1 -0.001200580 -0.000691032 -0.000778364 10 6 0.001709520 0.002091635 -0.002230887 11 1 -0.001030065 -0.001055864 0.001310025 12 1 -0.001005551 0.000971008 -0.000227620 13 1 0.002132530 0.001767026 -0.002260935 14 1 0.003997641 0.000318261 -0.002939942 15 6 0.006135451 0.011689077 -0.006133776 16 1 -0.002940056 -0.000375495 0.002544318 17 6 -0.000531764 -0.015719252 0.003542000 18 1 0.002763211 0.001888276 -0.000718036 19 6 -0.006007127 0.002937183 -0.002019393 20 8 0.003492000 -0.003031209 0.001804408 21 6 0.004724590 0.000807313 0.005954100 22 8 -0.005100046 -0.003947370 -0.004213510 23 8 0.003466628 0.007292168 -0.001742383 ------------------------------------------------------------------- Cartesian Forces: Max 0.026184401 RMS 0.007770756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026026043 RMS 0.003414423 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04942 -0.00087 0.00222 0.00800 0.01143 Eigenvalues --- 0.01369 0.01481 0.01509 0.01950 0.02274 Eigenvalues --- 0.02687 0.02780 0.02851 0.03016 0.03431 Eigenvalues --- 0.03504 0.03637 0.03829 0.03871 0.03892 Eigenvalues --- 0.04123 0.04812 0.05050 0.05827 0.06312 Eigenvalues --- 0.06447 0.06828 0.07042 0.07499 0.08085 Eigenvalues --- 0.08784 0.08930 0.09841 0.10059 0.10170 Eigenvalues --- 0.11045 0.12073 0.12890 0.18424 0.26817 Eigenvalues --- 0.27986 0.28627 0.31009 0.31473 0.32126 Eigenvalues --- 0.32190 0.32251 0.32981 0.33313 0.34594 Eigenvalues --- 0.34781 0.36376 0.36791 0.36993 0.37369 Eigenvalues --- 0.38723 0.39195 0.43920 0.60398 0.67602 Eigenvalues --- 1.13606 1.13628 1.24240 Eigenvectors required to have negative eigenvalues: R10 R6 D81 D73 D69 1 -0.53836 -0.52939 0.19145 -0.17955 -0.15490 D1 D63 D13 D82 D29 1 -0.13687 -0.13146 0.13112 0.12473 0.12381 RFO step: Lambda0=1.579453256D-03 Lambda=-8.59170377D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08334973 RMS(Int)= 0.00290689 Iteration 2 RMS(Cart)= 0.00383040 RMS(Int)= 0.00110153 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00110152 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58407 0.02080 0.00000 0.03816 0.03803 2.62211 R2 2.64552 0.00192 0.00000 -0.00210 -0.00281 2.64272 R3 2.07964 0.00035 0.00000 -0.00068 -0.00068 2.07896 R4 2.82229 -0.00439 0.00000 -0.00603 -0.00628 2.81600 R5 2.08516 0.00096 0.00000 0.00019 0.00019 2.08535 R6 4.21491 0.00303 0.00000 -0.09441 -0.09433 4.12059 R7 2.67944 -0.02603 0.00000 -0.03516 -0.03570 2.64375 R8 2.80974 0.00324 0.00000 0.00647 0.00693 2.81667 R9 2.08521 -0.00143 0.00000 -0.00210 -0.00210 2.08312 R10 4.09631 0.00413 0.00000 0.00627 0.00646 4.10277 R11 2.07644 -0.00003 0.00000 0.00031 0.00031 2.07676 R12 2.12782 0.00010 0.00000 -0.00235 -0.00235 2.12547 R13 2.12525 0.00002 0.00000 0.00135 0.00135 2.12660 R14 2.87317 0.00025 0.00000 0.00135 0.00163 2.87480 R15 2.12676 -0.00020 0.00000 -0.00137 -0.00137 2.12539 R16 2.12481 0.00016 0.00000 0.00266 0.00266 2.12747 R17 2.06745 -0.00096 0.00000 -0.00366 -0.00366 2.06379 R18 2.67744 -0.00873 0.00000 -0.01535 -0.01430 2.66314 R19 2.81028 0.00071 0.00000 0.00260 0.00237 2.81265 R20 2.05781 0.00046 0.00000 0.00658 0.00658 2.06439 R21 2.80524 0.00055 0.00000 0.00287 0.00346 2.80870 R22 2.30853 -0.00129 0.00000 -0.00135 -0.00135 2.30717 R23 2.65530 -0.00185 0.00000 0.00481 0.00456 2.65986 R24 2.30759 -0.00047 0.00000 -0.00064 -0.00064 2.30695 R25 2.67062 0.00330 0.00000 -0.00322 -0.00398 2.66664 A1 2.04883 -0.00196 0.00000 0.01619 0.01578 2.06461 A2 2.10909 0.00251 0.00000 -0.00823 -0.00822 2.10087 A3 2.09947 -0.00045 0.00000 -0.00199 -0.00213 2.09734 A4 2.10823 -0.00302 0.00000 -0.00903 -0.00805 2.10017 A5 2.10170 0.00312 0.00000 -0.00487 -0.00499 2.09671 A6 1.56721 -0.00297 0.00000 0.05032 0.04946 1.61667 A7 1.98744 0.00097 0.00000 0.02125 0.02054 2.00798 A8 1.77836 0.00110 0.00000 -0.03590 -0.03738 1.74098 A9 1.76165 -0.00052 0.00000 -0.03520 -0.03308 1.72856 A10 2.08945 0.00335 0.00000 -0.00621 -0.00556 2.08389 A11 2.08706 -0.00364 0.00000 0.01634 0.01491 2.10197 A12 1.62580 0.00251 0.00000 -0.02797 -0.02834 1.59747 A13 2.01419 0.00060 0.00000 0.00984 0.00982 2.02400 A14 1.74638 -0.00342 0.00000 0.02586 0.02378 1.77015 A15 1.74597 0.00011 0.00000 -0.04187 -0.03975 1.70622 A16 2.06732 0.00238 0.00000 -0.01180 -0.01294 2.05438 A17 2.10377 -0.00172 0.00000 0.00029 -0.00017 2.10360 A18 2.08327 -0.00024 0.00000 0.02507 0.02495 2.10823 A19 1.91066 0.00037 0.00000 0.01254 0.01312 1.92378 A20 1.88139 0.00124 0.00000 -0.00230 -0.00219 1.87920 A21 1.99185 -0.00345 0.00000 -0.01843 -0.01989 1.97195 A22 1.85031 -0.00025 0.00000 0.00196 0.00179 1.85209 A23 1.90109 0.00232 0.00000 0.01606 0.01577 1.91685 A24 1.92325 -0.00004 0.00000 -0.00852 -0.00748 1.91577 A25 1.96698 0.00339 0.00000 0.02110 0.02022 1.98720 A26 1.92061 0.00008 0.00000 -0.00236 -0.00235 1.91826 A27 1.88788 -0.00192 0.00000 -0.01365 -0.01331 1.87457 A28 1.90635 -0.00163 0.00000 0.00791 0.00724 1.91359 A29 1.92613 -0.00045 0.00000 -0.01765 -0.01648 1.90965 A30 1.85240 0.00036 0.00000 0.00332 0.00321 1.85561 A31 1.60254 -0.00340 0.00000 -0.01736 -0.01522 1.58732 A32 1.87281 0.00078 0.00000 0.00844 0.00491 1.87771 A33 1.75953 0.00198 0.00000 -0.05269 -0.05165 1.70788 A34 2.18296 0.00157 0.00000 0.01484 0.01454 2.19750 A35 2.09557 -0.00071 0.00000 0.01490 0.01288 2.10845 A36 1.85757 -0.00027 0.00000 0.00404 0.00455 1.86212 A37 1.85803 0.00054 0.00000 0.01577 0.01126 1.86929 A38 1.54541 0.00111 0.00000 0.01237 0.01492 1.56033 A39 1.63360 -0.00102 0.00000 0.08025 0.08233 1.71593 A40 2.19443 -0.00092 0.00000 -0.00215 -0.00363 2.19080 A41 1.87465 0.00229 0.00000 0.00182 0.00005 1.87470 A42 2.15889 -0.00173 0.00000 -0.03813 -0.04121 2.11769 A43 2.32312 0.00524 0.00000 0.02394 0.02358 2.34670 A44 1.89893 0.00032 0.00000 -0.00108 -0.00041 1.89852 A45 2.06065 -0.00552 0.00000 -0.02245 -0.02286 2.03780 A46 2.40542 -0.00908 0.00000 -0.03625 -0.03599 2.36943 A47 1.90235 0.00043 0.00000 0.00080 0.00025 1.90260 A48 1.97540 0.00865 0.00000 0.03549 0.03574 2.01114 A49 1.88723 -0.00266 0.00000 -0.00001 -0.00076 1.88647 D1 -0.58660 0.00024 0.00000 -0.02310 -0.02333 -0.60993 D2 3.01467 -0.00272 0.00000 -0.04711 -0.04779 2.96688 D3 1.22425 -0.00072 0.00000 -0.03566 -0.03820 1.18604 D4 2.79640 -0.00013 0.00000 -0.05037 -0.04965 2.74675 D5 0.11448 -0.00309 0.00000 -0.07438 -0.07411 0.04038 D6 -1.67594 -0.00109 0.00000 -0.06293 -0.06452 -1.74046 D7 -0.01466 0.00052 0.00000 0.03930 0.03921 0.02455 D8 -2.89907 -0.00128 0.00000 -0.02373 -0.02260 -2.92167 D9 2.88691 0.00133 0.00000 0.06549 0.06458 2.95150 D10 0.00251 -0.00048 0.00000 0.00246 0.00278 0.00528 D11 2.72402 -0.00256 0.00000 -0.02675 -0.02737 2.69665 D12 -1.55401 -0.00199 0.00000 -0.01919 -0.01960 -1.57362 D13 0.58841 -0.00344 0.00000 -0.04417 -0.04362 0.54479 D14 -0.84924 0.00084 0.00000 -0.01007 -0.00994 -0.85918 D15 1.15592 0.00141 0.00000 -0.00250 -0.00218 1.15374 D16 -2.98485 -0.00004 0.00000 -0.02748 -0.02619 -3.01104 D17 1.03169 0.00118 0.00000 -0.06201 -0.06091 0.97079 D18 3.03685 0.00174 0.00000 -0.05445 -0.05315 2.98370 D19 -1.10392 0.00030 0.00000 -0.07943 -0.07716 -1.18107 D20 -1.17003 0.00411 0.00000 0.14679 0.14681 -1.02322 D21 1.04631 0.00362 0.00000 0.15185 0.15070 1.19700 D22 -3.07837 0.00194 0.00000 0.11528 0.11459 -2.96378 D23 0.95044 0.00041 0.00000 0.14533 0.14495 1.09539 D24 -3.11641 -0.00008 0.00000 0.15039 0.14884 -2.96757 D25 -0.95791 -0.00176 0.00000 0.11382 0.11274 -0.84517 D26 3.00137 0.00164 0.00000 0.14448 0.14544 -3.13637 D27 -1.06548 0.00115 0.00000 0.14954 0.14933 -0.91615 D28 1.09303 -0.00054 0.00000 0.11297 0.11323 1.20626 D29 0.59765 -0.00101 0.00000 -0.00646 -0.00660 0.59105 D30 -2.79805 0.00055 0.00000 0.05216 0.05158 -2.74647 D31 -3.01305 -0.00009 0.00000 0.04371 0.04447 -2.96858 D32 -0.12556 0.00146 0.00000 0.10233 0.10265 -0.02291 D33 -1.20817 0.00083 0.00000 -0.01866 -0.01643 -1.22461 D34 1.67932 0.00239 0.00000 0.03997 0.04174 1.72106 D35 -0.54647 -0.00202 0.00000 -0.05808 -0.05876 -0.60523 D36 -2.67888 -0.00234 0.00000 -0.08120 -0.08078 -2.75966 D37 1.58786 -0.00173 0.00000 -0.07623 -0.07596 1.51189 D38 3.04545 -0.00176 0.00000 -0.10816 -0.10917 2.93627 D39 0.91304 -0.00207 0.00000 -0.13128 -0.13119 0.78184 D40 -1.10341 -0.00147 0.00000 -0.12631 -0.12638 -1.22979 D41 1.19064 -0.00021 0.00000 -0.07718 -0.07950 1.11114 D42 -0.94176 -0.00052 0.00000 -0.10030 -0.10152 -1.04329 D43 -2.95822 0.00008 0.00000 -0.09533 -0.09671 -3.05492 D44 -1.30183 0.00294 0.00000 0.12449 0.12443 -1.17740 D45 0.92765 0.00343 0.00000 0.13569 0.13519 1.06283 D46 2.86793 0.00419 0.00000 0.12137 0.12100 2.98893 D47 2.87074 -0.00054 0.00000 0.13319 0.13329 3.00403 D48 -1.18297 -0.00004 0.00000 0.14439 0.14405 -1.03892 D49 0.75731 0.00072 0.00000 0.13007 0.12987 0.88718 D50 0.80626 -0.00019 0.00000 0.12754 0.12819 0.93445 D51 3.03574 0.00030 0.00000 0.13874 0.13895 -3.10850 D52 -1.30717 0.00107 0.00000 0.12442 0.12477 -1.18240 D53 -0.01690 -0.00081 0.00000 0.06480 0.06474 0.04784 D54 2.12352 0.00043 0.00000 0.08186 0.08128 2.20480 D55 -2.12955 -0.00034 0.00000 0.08041 0.07991 -2.04964 D56 -2.15774 -0.00064 0.00000 0.04926 0.04989 -2.10785 D57 -0.01732 0.00060 0.00000 0.06632 0.06644 0.04911 D58 2.01279 -0.00018 0.00000 0.06487 0.06506 2.07785 D59 2.10254 -0.00166 0.00000 0.04243 0.04290 2.14544 D60 -2.04022 -0.00042 0.00000 0.05950 0.05944 -1.98078 D61 -0.01011 -0.00119 0.00000 0.05805 0.05807 0.04796 D62 0.11240 0.00305 0.00000 -0.13253 -0.13361 -0.02121 D63 -1.63929 0.00158 0.00000 -0.16012 -0.16041 -1.79970 D64 1.84512 0.00293 0.00000 -0.03744 -0.03760 1.80752 D65 1.94556 -0.00003 0.00000 -0.14109 -0.14238 1.80318 D66 0.19387 -0.00149 0.00000 -0.16868 -0.16919 0.02469 D67 -2.60491 -0.00015 0.00000 -0.04600 -0.04637 -2.65128 D68 -1.75969 0.00062 0.00000 -0.07846 -0.07952 -1.83921 D69 2.77181 -0.00084 0.00000 -0.10606 -0.10633 2.66548 D70 -0.02697 0.00050 0.00000 0.01663 0.01649 -0.01048 D71 1.26663 -0.00158 0.00000 -0.04868 -0.04658 1.22005 D72 -1.88095 -0.00261 0.00000 -0.03740 -0.03500 -1.91594 D73 -0.45262 0.00145 0.00000 0.00013 0.00003 -0.45259 D74 2.68298 0.00042 0.00000 0.01142 0.01162 2.69460 D75 -3.06455 -0.00003 0.00000 -0.05893 -0.05977 -3.12432 D76 0.07106 -0.00107 0.00000 -0.04764 -0.04819 0.02287 D77 -1.23856 -0.00055 0.00000 0.05079 0.04953 -1.18903 D78 1.86779 0.00076 0.00000 0.06519 0.06321 1.93099 D79 -3.13214 -0.00115 0.00000 0.00552 0.00692 -3.12522 D80 -0.02579 0.00016 0.00000 0.01991 0.02059 -0.00520 D81 0.34360 -0.00002 0.00000 0.11657 0.11485 0.45845 D82 -2.83324 0.00130 0.00000 0.13097 0.12852 -2.70472 D83 0.07055 -0.00098 0.00000 -0.05000 -0.05096 0.01959 D84 -3.10020 0.00033 0.00000 -0.03709 -0.03905 -3.13925 D85 -0.08778 0.00131 0.00000 0.06075 0.06157 -0.02620 D86 3.04944 0.00049 0.00000 0.06875 0.07026 3.11970 Item Value Threshold Converged? Maximum Force 0.026026 0.000450 NO RMS Force 0.003414 0.000300 NO Maximum Displacement 0.341880 0.001800 NO RMS Displacement 0.083074 0.001200 NO Predicted change in Energy=-4.514988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.200837 0.691777 -0.751658 2 6 0 -1.301925 1.349353 0.075913 3 6 0 -1.284884 -1.357435 0.081429 4 6 0 -2.187769 -0.706553 -0.766143 5 1 0 -2.758314 1.247453 -1.520257 6 1 0 -2.728181 -1.261807 -1.545494 7 6 0 -0.930446 0.767453 1.396513 8 1 0 0.086174 1.132430 1.710112 9 1 0 -1.654534 1.164938 2.160787 10 6 0 -0.957665 -0.753560 1.404270 11 1 0 0.029785 -1.147464 1.771355 12 1 0 -1.733136 -1.110230 2.138355 13 1 0 -1.119120 -2.443598 -0.007583 14 1 0 -1.169339 2.441715 -0.007257 15 6 0 0.402328 -0.704112 -1.118621 16 1 0 0.079273 -1.335420 -1.949158 17 6 0 0.412781 0.705075 -1.107032 18 1 0 0.077178 1.349056 -1.923159 19 6 0 1.489348 1.134240 -0.176488 20 8 0 1.908205 2.215358 0.206071 21 6 0 1.487801 -1.147223 -0.201719 22 8 0 1.942295 -2.220555 0.161199 23 8 0 2.105350 -0.010794 0.362586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387560 0.000000 3 C 2.394216 2.706847 0.000000 4 C 1.398466 2.391762 1.399010 0.000000 5 H 1.100138 2.163149 3.394384 2.170795 0.000000 6 H 2.173650 3.388410 2.176954 1.098972 2.509568 7 C 2.496849 1.490164 2.523929 2.903555 3.475493 8 H 3.388938 2.155105 3.275948 3.832037 4.305766 9 H 3.000777 2.122508 3.289793 3.514788 3.843856 10 C 2.877933 2.511034 1.490518 2.495207 3.974827 11 H 3.837196 3.298798 2.151346 3.398653 4.933947 12 H 3.437753 3.238698 2.119666 2.967449 4.471589 13 H 3.399166 3.798271 1.102338 2.175948 4.312656 14 H 2.163425 1.103518 3.801941 3.394805 2.498054 15 C 2.976513 2.923714 2.171090 2.613972 3.736252 16 H 3.277565 3.635468 2.446363 2.633340 3.860970 17 C 2.637701 2.180520 2.923774 2.978550 3.243574 18 H 2.644576 2.428624 3.632999 3.270199 2.865775 19 C 3.760859 2.810905 3.737824 4.154203 4.456587 20 O 4.485840 3.327437 4.793349 5.124428 5.068870 21 C 4.158172 3.754003 2.795021 3.744673 5.050001 22 O 5.145923 4.824570 3.341560 4.495508 6.078660 23 O 4.503153 3.679905 3.658712 4.493215 5.365026 6 7 8 9 10 6 H 0.000000 7 C 4.000643 0.000000 8 H 4.924625 1.124752 0.000000 9 H 4.558325 1.125350 1.798396 0.000000 10 C 3.477664 1.521276 2.177176 2.176828 0.000000 11 H 4.315198 2.174731 2.281413 2.887177 1.124709 12 H 3.818878 2.172633 2.919385 2.276637 1.125811 13 H 2.520094 3.509691 4.146225 4.243822 2.208082 14 H 4.302585 2.197907 2.497978 2.562418 3.499571 15 C 3.208322 3.204323 3.387413 4.298667 2.866532 16 H 2.837281 4.078618 4.413682 5.113661 3.557989 17 C 3.731825 2.841810 2.868031 3.894086 3.211289 18 H 3.850880 3.517640 3.639734 4.439745 4.069850 19 C 5.040116 2.909342 2.351204 3.917625 3.471377 20 O 6.054315 3.401693 2.598974 4.197308 4.296901 21 C 4.426439 3.473938 3.288841 4.560898 2.952029 22 O 5.064123 4.325140 4.133621 5.328892 3.479522 23 O 5.344981 3.300110 2.683255 4.330427 3.319468 11 12 13 14 15 11 H 0.000000 12 H 1.801101 0.000000 13 H 2.482854 2.599987 0.000000 14 H 4.181335 4.187820 4.885571 0.000000 15 C 2.947424 3.915741 2.564179 3.688020 0.000000 16 H 3.725586 4.476974 2.536516 4.426823 1.092111 17 C 3.444372 4.293347 3.670102 2.593941 1.409274 18 H 4.459180 5.081459 4.414157 2.533454 2.229014 19 C 3.336254 4.558569 4.430977 2.967616 2.334260 20 O 4.157781 5.296472 5.560234 3.093222 3.542002 21 C 2.453330 3.981425 2.917929 4.469752 1.488391 22 O 2.720629 4.318653 3.074166 5.607799 2.511779 23 O 2.754019 4.369907 4.056200 4.107940 2.361132 16 17 18 19 20 16 H 0.000000 17 C 2.232493 0.000000 18 H 2.684603 1.092430 0.000000 19 C 3.351104 1.486301 2.256375 0.000000 20 O 4.538505 2.498297 2.938836 1.220904 0.000000 21 C 2.252313 2.325138 3.344342 2.281604 3.413207 22 O 2.950919 3.536543 4.534901 3.402036 4.436271 23 O 3.347205 2.353090 3.344742 1.407537 2.240338 21 22 23 21 C 0.000000 22 O 1.220785 0.000000 23 O 1.411127 2.224902 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305402 -0.659675 -0.660491 2 6 0 1.378819 -1.339101 0.117421 3 6 0 1.332915 1.366961 0.163697 4 6 0 2.278171 0.738510 -0.654085 5 1 0 2.901192 -1.197607 -1.412799 6 1 0 2.845618 1.311317 -1.400836 7 6 0 0.944885 -0.781813 1.429565 8 1 0 -0.080335 -1.161751 1.693459 9 1 0 1.639680 -1.184106 2.218128 10 6 0 0.955649 0.739083 1.461805 11 1 0 -0.050754 1.117340 1.792021 12 1 0 1.695092 1.091801 2.233986 13 1 0 1.159639 2.452696 0.084291 14 1 0 1.261490 -2.431276 0.011881 15 6 0 -0.294246 0.715954 -1.117774 16 1 0 0.057447 1.363454 -1.923852 17 6 0 -0.290275 -0.693275 -1.128253 18 1 0 0.086831 -1.320946 -1.938947 19 6 0 -1.401174 -1.147715 -0.251623 20 8 0 -1.824595 -2.238830 0.095923 21 6 0 -1.422687 1.133766 -0.241783 22 8 0 -1.903667 2.196682 0.117638 23 8 0 -2.051820 -0.017488 0.277913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2144299 0.8916494 0.6838786 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 471.2662553473 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999472 -0.031076 0.001203 0.009391 Ang= -3.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498077304699E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000841300 -0.002596294 -0.005983590 2 6 -0.001016083 0.005865366 0.006660463 3 6 -0.007472181 0.002572293 -0.003047979 4 6 0.004969200 -0.002904797 0.003859426 5 1 -0.001344330 -0.000232854 0.000661371 6 1 -0.001026621 -0.000085726 0.000817758 7 6 0.000444310 -0.001231833 -0.001869778 8 1 -0.000727460 0.000313718 0.000801157 9 1 -0.000490884 -0.000604240 -0.000172915 10 6 0.001913682 -0.001424845 0.000193038 11 1 0.000000363 -0.000171227 -0.000027692 12 1 -0.000238776 0.000090277 -0.000228080 13 1 0.000496687 0.000425988 -0.000197331 14 1 0.001543867 -0.000428299 -0.001200638 15 6 0.004194963 0.001196045 0.001443184 16 1 -0.000521019 -0.000472820 0.000554205 17 6 -0.002027630 -0.000915800 -0.002341028 18 1 0.000599942 0.000681011 0.000484333 19 6 -0.001477607 0.000453959 -0.000921059 20 8 0.001574715 -0.001029188 -0.000150581 21 6 0.001208504 -0.000287690 0.001835349 22 8 -0.001533520 -0.000566101 -0.001530725 23 8 0.001771177 0.001353058 0.000361113 ------------------------------------------------------------------- Cartesian Forces: Max 0.007472181 RMS 0.002151976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005249712 RMS 0.000878490 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 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04450 -0.00168 0.00367 0.00537 0.01142 Eigenvalues --- 0.01378 0.01481 0.01507 0.01959 0.02407 Eigenvalues --- 0.02631 0.02758 0.02869 0.03115 0.03410 Eigenvalues --- 0.03488 0.03673 0.03833 0.03870 0.03906 Eigenvalues --- 0.04124 0.04810 0.05069 0.05808 0.06355 Eigenvalues --- 0.06453 0.06842 0.07042 0.07493 0.08103 Eigenvalues --- 0.08795 0.09002 0.09881 0.10230 0.10309 Eigenvalues --- 0.11226 0.12157 0.12939 0.18494 0.27071 Eigenvalues --- 0.28005 0.28696 0.31041 0.31742 0.32127 Eigenvalues --- 0.32191 0.32255 0.33007 0.33326 0.34771 Eigenvalues --- 0.34867 0.36377 0.36790 0.37140 0.37490 Eigenvalues --- 0.38732 0.39601 0.43930 0.60650 0.67665 Eigenvalues --- 1.13630 1.13645 1.24456 Eigenvectors required to have negative eigenvalues: R10 R6 D81 D73 D69 1 -0.54726 -0.53100 0.18509 -0.18150 -0.15603 D13 D29 D1 D67 D82 1 0.14312 0.13227 -0.12987 0.12866 0.12743 RFO step: Lambda0=1.436838382D-04 Lambda=-1.70134877D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05780560 RMS(Int)= 0.00233100 Iteration 2 RMS(Cart)= 0.00270724 RMS(Int)= 0.00049258 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00049258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62211 0.00470 0.00000 -0.01275 -0.01269 2.60942 R2 2.64272 0.00028 0.00000 0.00323 0.00343 2.64614 R3 2.07896 0.00010 0.00000 -0.00141 -0.00141 2.07755 R4 2.81600 -0.00015 0.00000 0.00259 0.00249 2.81849 R5 2.08535 -0.00015 0.00000 -0.00202 -0.00202 2.08333 R6 4.12059 0.00188 0.00000 -0.02032 -0.02025 4.10034 R7 2.64375 -0.00525 0.00000 0.00807 0.00819 2.65193 R8 2.81667 -0.00065 0.00000 -0.00539 -0.00554 2.81113 R9 2.08312 -0.00033 0.00000 -0.00207 -0.00207 2.08105 R10 4.10277 0.00168 0.00000 0.05363 0.05364 4.15641 R11 2.07676 -0.00003 0.00000 -0.00096 -0.00096 2.07580 R12 2.12547 -0.00033 0.00000 -0.00293 -0.00293 2.12255 R13 2.12660 -0.00002 0.00000 0.00345 0.00345 2.13005 R14 2.87480 0.00022 0.00000 0.00010 -0.00024 2.87455 R15 2.12539 0.00005 0.00000 -0.00085 -0.00085 2.12454 R16 2.12747 -0.00001 0.00000 0.00122 0.00122 2.12870 R17 2.06379 0.00001 0.00000 -0.00042 -0.00042 2.06337 R18 2.66314 0.00015 0.00000 -0.01128 -0.01091 2.65223 R19 2.81265 0.00004 0.00000 0.00119 0.00134 2.81400 R20 2.06439 -0.00014 0.00000 0.00180 0.00180 2.06619 R21 2.80870 0.00076 0.00000 0.00869 0.00867 2.81738 R22 2.30717 -0.00042 0.00000 -0.00155 -0.00155 2.30563 R23 2.65986 0.00052 0.00000 -0.00307 -0.00331 2.65655 R24 2.30695 -0.00053 0.00000 -0.00122 -0.00122 2.30572 R25 2.66664 0.00081 0.00000 0.00057 0.00043 2.66708 A1 2.06461 -0.00135 0.00000 -0.00095 -0.00180 2.06281 A2 2.10087 0.00128 0.00000 0.00799 0.00725 2.10812 A3 2.09734 0.00022 0.00000 0.00679 0.00605 2.10339 A4 2.10017 -0.00127 0.00000 -0.01598 -0.01655 2.08362 A5 2.09671 0.00073 0.00000 0.01876 0.01783 2.11454 A6 1.61667 -0.00048 0.00000 0.00001 0.00040 1.61706 A7 2.00798 0.00086 0.00000 0.01797 0.01828 2.02625 A8 1.74098 0.00005 0.00000 0.02320 0.02273 1.76371 A9 1.72856 -0.00035 0.00000 -0.07409 -0.07354 1.65502 A10 2.08389 0.00079 0.00000 0.01224 0.01120 2.09509 A11 2.10197 -0.00044 0.00000 0.00966 0.00861 2.11058 A12 1.59747 0.00053 0.00000 -0.00720 -0.00679 1.59067 A13 2.02400 -0.00037 0.00000 0.00869 0.00751 2.03152 A14 1.77015 -0.00041 0.00000 -0.02156 -0.02206 1.74809 A15 1.70622 -0.00009 0.00000 -0.04693 -0.04653 1.65969 A16 2.05438 0.00169 0.00000 0.00485 0.00439 2.05877 A17 2.10360 -0.00092 0.00000 0.00275 0.00234 2.10594 A18 2.10823 -0.00067 0.00000 0.00200 0.00153 2.10976 A19 1.92378 -0.00004 0.00000 0.00428 0.00470 1.92848 A20 1.87920 0.00005 0.00000 -0.02020 -0.01951 1.85969 A21 1.97195 0.00048 0.00000 0.01148 0.00889 1.98084 A22 1.85209 -0.00002 0.00000 0.01122 0.01102 1.86312 A23 1.91685 -0.00003 0.00000 0.01585 0.01627 1.93313 A24 1.91577 -0.00048 0.00000 -0.02364 -0.02281 1.89296 A25 1.98720 -0.00011 0.00000 -0.00438 -0.00671 1.98049 A26 1.91826 0.00032 0.00000 0.00211 0.00291 1.92117 A27 1.87457 -0.00044 0.00000 0.00064 0.00111 1.87569 A28 1.91359 0.00014 0.00000 0.01489 0.01526 1.92885 A29 1.90965 0.00003 0.00000 -0.01309 -0.01209 1.89756 A30 1.85561 0.00007 0.00000 -0.00046 -0.00075 1.85486 A31 1.58732 -0.00112 0.00000 -0.00702 -0.00661 1.58071 A32 1.87771 0.00021 0.00000 -0.01728 -0.01780 1.85991 A33 1.70788 0.00091 0.00000 -0.03121 -0.03087 1.67701 A34 2.19750 0.00008 0.00000 0.00948 0.00925 2.20675 A35 2.10845 -0.00055 0.00000 0.01051 0.00995 2.11840 A36 1.86212 0.00053 0.00000 0.00725 0.00637 1.86849 A37 1.86929 -0.00030 0.00000 0.01930 0.01878 1.88807 A38 1.56033 -0.00014 0.00000 0.00480 0.00476 1.56509 A39 1.71593 0.00129 0.00000 -0.00516 -0.00478 1.71115 A40 2.19080 0.00072 0.00000 0.00905 0.00903 2.19983 A41 1.87470 -0.00078 0.00000 -0.00417 -0.00446 1.87025 A42 2.11769 -0.00030 0.00000 -0.01476 -0.01470 2.10299 A43 2.34670 0.00126 0.00000 -0.01882 -0.01838 2.32832 A44 1.89852 0.00084 0.00000 0.00119 0.00025 1.89877 A45 2.03780 -0.00210 0.00000 0.01741 0.01783 2.05563 A46 2.36943 -0.00264 0.00000 0.01042 0.01066 2.38009 A47 1.90260 0.00028 0.00000 -0.00321 -0.00392 1.89869 A48 2.01114 0.00236 0.00000 -0.00732 -0.00708 2.00407 A49 1.88647 -0.00087 0.00000 0.00126 -0.00030 1.88617 D1 -0.60993 0.00081 0.00000 0.00032 0.00092 -0.60901 D2 2.96688 -0.00024 0.00000 -0.05874 -0.05867 2.90821 D3 1.18604 0.00035 0.00000 0.02464 0.02463 1.21067 D4 2.74675 -0.00002 0.00000 -0.07254 -0.07218 2.67457 D5 0.04038 -0.00106 0.00000 -0.13161 -0.13177 -0.09140 D6 -1.74046 -0.00048 0.00000 -0.04822 -0.04847 -1.78893 D7 0.02455 -0.00028 0.00000 -0.03954 -0.03959 -0.01504 D8 -2.92167 -0.00073 0.00000 -0.09442 -0.09470 -3.01637 D9 2.95150 0.00068 0.00000 0.03333 0.03346 2.98496 D10 0.00528 0.00022 0.00000 -0.02155 -0.02165 -0.01637 D11 2.69665 -0.00027 0.00000 0.12619 0.12590 2.82255 D12 -1.57362 -0.00029 0.00000 0.13050 0.13052 -1.44309 D13 0.54479 -0.00055 0.00000 0.09408 0.09427 0.63906 D14 -0.85918 0.00072 0.00000 0.18314 0.18301 -0.67616 D15 1.15374 0.00070 0.00000 0.18744 0.18764 1.34138 D16 -3.01104 0.00044 0.00000 0.15103 0.15138 -2.85966 D17 0.97079 0.00060 0.00000 0.11605 0.11615 1.08694 D18 2.98370 0.00059 0.00000 0.12036 0.12077 3.10448 D19 -1.18107 0.00033 0.00000 0.08395 0.08452 -1.09656 D20 -1.02322 0.00038 0.00000 0.02612 0.02618 -0.99704 D21 1.19700 0.00103 0.00000 0.04186 0.04220 1.23921 D22 -2.96378 0.00080 0.00000 0.02729 0.02771 -2.93606 D23 1.09539 -0.00103 0.00000 0.01339 0.01296 1.10835 D24 -2.96757 -0.00038 0.00000 0.02913 0.02898 -2.93859 D25 -0.84517 -0.00061 0.00000 0.01457 0.01449 -0.83067 D26 -3.13637 -0.00021 0.00000 0.01799 0.01741 -3.11896 D27 -0.91615 0.00044 0.00000 0.03373 0.03343 -0.88272 D28 1.20626 0.00021 0.00000 0.01916 0.01894 1.22519 D29 0.59105 0.00027 0.00000 -0.00293 -0.00361 0.58744 D30 -2.74647 0.00070 0.00000 0.05219 0.05173 -2.69474 D31 -2.96858 0.00014 0.00000 0.08210 0.08177 -2.88681 D32 -0.02291 0.00057 0.00000 0.13722 0.13711 0.11420 D33 -1.22461 0.00029 0.00000 0.02425 0.02428 -1.20033 D34 1.72106 0.00072 0.00000 0.07937 0.07962 1.80068 D35 -0.60523 -0.00007 0.00000 0.09858 0.09823 -0.50700 D36 -2.75966 -0.00042 0.00000 0.08059 0.08083 -2.67883 D37 1.51189 -0.00042 0.00000 0.07969 0.07958 1.59147 D38 2.93627 0.00009 0.00000 0.01706 0.01639 2.95266 D39 0.78184 -0.00026 0.00000 -0.00093 -0.00101 0.78083 D40 -1.22979 -0.00026 0.00000 -0.00183 -0.00225 -1.23205 D41 1.11114 0.00054 0.00000 0.08065 0.07994 1.19108 D42 -1.04329 0.00019 0.00000 0.06267 0.06254 -0.98075 D43 -3.05492 0.00019 0.00000 0.06177 0.06130 -2.99363 D44 -1.17740 0.00035 0.00000 0.02192 0.02173 -1.15568 D45 1.06283 0.00003 0.00000 0.02456 0.02440 1.08723 D46 2.98893 0.00101 0.00000 0.01568 0.01545 3.00438 D47 3.00403 -0.00053 0.00000 0.01433 0.01489 3.01893 D48 -1.03892 -0.00085 0.00000 0.01697 0.01757 -1.02135 D49 0.88718 0.00013 0.00000 0.00809 0.00861 0.89579 D50 0.93445 -0.00001 0.00000 0.02517 0.02502 0.95948 D51 -3.10850 -0.00033 0.00000 0.02781 0.02770 -3.08080 D52 -1.18240 0.00065 0.00000 0.01893 0.01874 -1.16366 D53 0.04784 -0.00055 0.00000 -0.13142 -0.13148 -0.08364 D54 2.20480 -0.00010 0.00000 -0.12038 -0.12077 2.08403 D55 -2.04964 0.00007 0.00000 -0.11994 -0.12003 -2.16967 D56 -2.10785 -0.00082 0.00000 -0.15701 -0.15679 -2.26464 D57 0.04911 -0.00037 0.00000 -0.14597 -0.14608 -0.09697 D58 2.07785 -0.00020 0.00000 -0.14553 -0.14534 1.93252 D59 2.14544 -0.00050 0.00000 -0.16605 -0.16606 1.97939 D60 -1.98078 -0.00006 0.00000 -0.15502 -0.15535 -2.13613 D61 0.04796 0.00012 0.00000 -0.15457 -0.15461 -0.10665 D62 -0.02121 0.00073 0.00000 -0.03773 -0.03769 -0.05890 D63 -1.79970 0.00082 0.00000 -0.06357 -0.06363 -1.86333 D64 1.80752 0.00175 0.00000 -0.03736 -0.03728 1.77024 D65 1.80318 -0.00055 0.00000 -0.05659 -0.05668 1.74649 D66 0.02469 -0.00047 0.00000 -0.08243 -0.08262 -0.05793 D67 -2.65128 0.00047 0.00000 -0.05622 -0.05627 -2.70755 D68 -1.83921 -0.00058 0.00000 0.00100 0.00105 -1.83816 D69 2.66548 -0.00050 0.00000 -0.02484 -0.02488 2.64060 D70 -0.01048 0.00044 0.00000 0.00137 0.00146 -0.00902 D71 1.22005 -0.00049 0.00000 -0.05084 -0.05059 1.16946 D72 -1.91594 -0.00122 0.00000 -0.02592 -0.02548 -1.94142 D73 -0.45259 0.00039 0.00000 -0.02550 -0.02551 -0.47810 D74 2.69460 -0.00034 0.00000 -0.00058 -0.00040 2.69420 D75 -3.12432 0.00022 0.00000 -0.07923 -0.07952 3.07934 D76 0.02287 -0.00051 0.00000 -0.05431 -0.05441 -0.03154 D77 -1.18903 -0.00075 0.00000 0.08305 0.08266 -1.10637 D78 1.93099 -0.00026 0.00000 0.06978 0.06937 2.00036 D79 -3.12522 -0.00072 0.00000 0.06531 0.06541 -3.05981 D80 -0.00520 -0.00023 0.00000 0.05203 0.05213 0.04693 D81 0.45845 -0.00016 0.00000 0.08269 0.08256 0.54101 D82 -2.70472 0.00032 0.00000 0.06941 0.06928 -2.63544 D83 0.01959 -0.00011 0.00000 -0.08601 -0.08624 -0.06665 D84 -3.13925 0.00032 0.00000 -0.09709 -0.09761 3.04632 D85 -0.02620 0.00039 0.00000 0.08724 0.08730 0.06109 D86 3.11970 -0.00015 0.00000 0.10640 0.10632 -3.05716 Item Value Threshold Converged? Maximum Force 0.005250 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.261017 0.001800 NO RMS Displacement 0.057806 0.001200 NO Predicted change in Energy=-1.075520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.182858 0.699625 -0.768758 2 6 0 -1.291290 1.357966 0.054910 3 6 0 -1.282272 -1.352370 0.097856 4 6 0 -2.193210 -0.700453 -0.747465 5 1 0 -2.770354 1.250913 -1.516818 6 1 0 -2.799582 -1.267169 -1.467027 7 6 0 -0.968047 0.781995 1.392177 8 1 0 -0.015343 1.223696 1.790724 9 1 0 -1.792658 1.105766 2.089108 10 6 0 -0.901543 -0.737688 1.397904 11 1 0 0.122508 -1.086100 1.704311 12 1 0 -1.614313 -1.127860 2.178053 13 1 0 -1.077063 -2.428565 -0.013635 14 1 0 -1.083536 2.433066 -0.073113 15 6 0 0.408410 -0.700991 -1.149136 16 1 0 0.052648 -1.321054 -1.974473 17 6 0 0.420705 0.701778 -1.105494 18 1 0 0.121537 1.373224 -1.914904 19 6 0 1.489058 1.102594 -0.145951 20 8 0 1.854333 2.177530 0.300920 21 6 0 1.476872 -1.176049 -0.227108 22 8 0 1.883411 -2.254944 0.172198 23 8 0 2.136956 -0.054811 0.319741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380846 0.000000 3 C 2.402657 2.710692 0.000000 4 C 1.400279 2.386285 1.403343 0.000000 5 H 1.099393 2.160885 3.405679 2.175507 0.000000 6 H 2.176283 3.388594 2.181364 1.098464 2.518743 7 C 2.480361 1.491480 2.515854 2.876933 3.454049 8 H 3.394660 2.158499 3.332721 3.858479 4.304726 9 H 2.912834 2.110198 3.204373 3.386593 3.738939 10 C 2.898631 2.519385 1.487587 2.504476 3.992818 11 H 3.823558 3.269985 2.150581 3.394477 4.919955 12 H 3.513779 3.285029 2.118461 3.012716 4.543905 13 H 3.402729 3.793205 1.101243 2.184184 4.320342 14 H 2.167313 1.102448 3.794504 3.391913 2.515378 15 C 2.970031 2.928824 2.199475 2.632446 3.748288 16 H 3.245671 3.619629 2.465267 2.633358 3.846271 17 C 2.625250 2.169804 2.927065 2.987807 3.263985 18 H 2.660381 2.424146 3.667526 3.319806 2.921724 19 C 3.746097 2.799267 3.710332 4.143899 4.477038 20 O 4.430274 3.259931 4.726492 5.075875 5.054753 21 C 4.147911 3.763440 2.783804 3.737174 5.058896 22 O 5.113651 4.810987 3.292676 4.458819 6.066411 23 O 4.518274 3.717384 3.663879 4.506231 5.399959 6 7 8 9 10 6 H 0.000000 7 C 3.965935 0.000000 8 H 4.956747 1.123203 0.000000 9 H 4.392130 1.127175 1.806042 0.000000 10 C 3.477173 1.521148 2.187849 2.161057 0.000000 11 H 4.316107 2.185524 2.315519 2.936018 1.124258 12 H 3.835476 2.163980 2.869939 2.242499 1.126458 13 H 2.535402 3.506549 4.209747 4.174338 2.209597 14 H 4.310400 2.210532 2.465259 2.634346 3.500099 15 C 3.273046 3.248408 3.539317 4.312226 2.864392 16 H 2.897520 4.098654 4.545006 5.080088 3.552988 17 C 3.791795 2.858921 2.974999 3.907386 3.176068 18 H 3.962979 3.531789 3.711169 4.446098 4.059229 19 C 5.074786 2.916502 2.455320 3.970536 3.388968 20 O 6.053967 3.332295 2.573908 4.200814 4.158933 21 C 4.453511 3.526137 3.472337 4.611004 2.913706 22 O 5.058971 4.340755 4.280867 5.336890 3.400058 23 O 5.388113 3.389897 2.903577 4.463122 3.295638 11 12 13 14 15 11 H 0.000000 12 H 1.800756 0.000000 13 H 2.488477 2.604605 0.000000 14 H 4.122901 4.246136 4.861999 0.000000 15 C 2.893477 3.917119 2.545683 3.634012 0.000000 16 H 3.686941 4.478790 2.519466 4.358842 1.091891 17 C 3.343715 4.274408 3.637926 2.515137 1.403501 18 H 4.375728 5.101069 4.416454 2.442880 2.229588 19 C 3.175108 4.472900 4.367100 2.897189 2.329614 20 O 3.952216 5.145944 5.468833 2.972587 3.532597 21 C 2.360672 3.916957 2.852534 4.427766 1.489102 22 O 2.610430 4.186628 2.971378 5.553413 2.517205 23 O 2.653034 4.321664 4.009459 4.088452 2.358605 16 17 18 19 20 16 H 0.000000 17 C 2.232138 0.000000 18 H 2.695817 1.093383 0.000000 19 C 3.358696 1.490891 2.252232 0.000000 20 O 4.545721 2.492215 2.925640 1.220085 0.000000 21 C 2.258921 2.326646 3.344305 2.280120 3.415813 22 O 2.971875 3.537543 4.541343 3.395555 4.434438 23 O 3.348302 2.355682 3.330891 1.405784 2.250240 21 22 23 21 C 0.000000 22 O 1.220137 0.000000 23 O 1.411357 2.219602 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.313465 -0.572724 -0.680015 2 6 0 1.417637 -1.303186 0.075400 3 6 0 1.271086 1.400139 0.211064 4 6 0 2.252778 0.824490 -0.610083 5 1 0 2.962816 -1.067117 -1.416618 6 1 0 2.863704 1.445902 -1.278843 7 6 0 1.002556 -0.793080 1.414061 8 1 0 0.055195 -1.294612 1.749556 9 1 0 1.808125 -1.102098 2.139381 10 6 0 0.859961 0.720381 1.468768 11 1 0 -0.193682 1.007453 1.735942 12 1 0 1.514291 1.115531 2.296184 13 1 0 1.017882 2.468547 0.126646 14 1 0 1.270240 -2.381622 -0.099654 15 6 0 -0.323481 0.714243 -1.139712 16 1 0 0.039816 1.380700 -1.924618 17 6 0 -0.267696 -0.688139 -1.145016 18 1 0 0.102951 -1.314128 -1.961254 19 6 0 -1.359245 -1.175084 -0.253859 20 8 0 -1.691229 -2.282110 0.137149 21 6 0 -1.457138 1.102933 -0.255875 22 8 0 -1.935700 2.145527 0.159709 23 8 0 -2.085681 -0.068216 0.218752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2151174 0.9000340 0.6894388 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 471.8454677995 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.006917 0.001507 -0.016636 Ang= -2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.488264143834E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 -0.008999595 -0.005443665 -0.005172015 2 6 0.005954779 0.006736962 0.008532977 3 6 -0.010164800 0.006320927 -0.010547518 4 6 0.006742601 -0.007722818 0.010631426 5 1 0.000497901 -0.000696145 -0.001539176 6 1 0.001373648 0.000004221 -0.001005364 7 6 -0.001045914 0.001173929 -0.000858922 8 1 0.000082135 -0.000844208 -0.000181353 9 1 0.000891005 0.000907674 0.000495497 10 6 -0.000158664 -0.000550732 -0.000586368 11 1 -0.000331452 0.000529514 0.001016318 12 1 0.000145000 -0.000579973 -0.000186306 13 1 -0.002101958 -0.000499133 0.001018503 14 1 -0.001644547 0.000700213 0.001392856 15 6 0.003795733 -0.001460901 0.001645653 16 1 0.000048476 -0.000315774 0.000883860 17 6 0.004321935 -0.000481382 -0.003596437 18 1 -0.000635080 -0.000116116 0.000818864 19 6 -0.004102352 -0.000047105 -0.003348406 20 8 0.004408135 -0.000751874 0.000889078 21 6 0.000771165 0.001448710 -0.000984956 22 8 -0.000726574 -0.002624074 -0.002902827 23 8 0.000878423 0.004311751 0.003584614 ------------------------------------------------------------------- Cartesian Forces: Max 0.010631426 RMS 0.003695781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012367614 RMS 0.001784658 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04064 -0.00320 0.00387 0.00934 0.01141 Eigenvalues --- 0.01394 0.01483 0.01519 0.01949 0.02426 Eigenvalues --- 0.02577 0.02747 0.02840 0.03253 0.03377 Eigenvalues --- 0.03481 0.03676 0.03829 0.03867 0.03905 Eigenvalues --- 0.04114 0.04807 0.05051 0.05722 0.06334 Eigenvalues --- 0.06461 0.06839 0.07037 0.07530 0.08085 Eigenvalues --- 0.08801 0.08968 0.09835 0.10354 0.10524 Eigenvalues --- 0.11293 0.12157 0.13029 0.18459 0.27369 Eigenvalues --- 0.27995 0.28830 0.31063 0.32015 0.32130 Eigenvalues --- 0.32192 0.32255 0.33025 0.33342 0.34772 Eigenvalues --- 0.35081 0.36376 0.36785 0.37321 0.37658 Eigenvalues --- 0.38738 0.40176 0.43939 0.60960 0.67662 Eigenvalues --- 1.13657 1.13664 1.24637 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D81 D69 1 -0.54967 -0.52203 -0.17454 0.16650 -0.16607 D67 D29 D1 D13 D82 1 0.15173 0.13592 -0.13054 0.13019 0.12645 RFO step: Lambda0=3.552341073D-04 Lambda=-5.64077088D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09468346 RMS(Int)= 0.00407549 Iteration 2 RMS(Cart)= 0.00509888 RMS(Int)= 0.00079838 Iteration 3 RMS(Cart)= 0.00001051 RMS(Int)= 0.00079831 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60942 0.01075 0.00000 0.07019 0.07005 2.67948 R2 2.64614 0.00064 0.00000 -0.01154 -0.01172 2.63443 R3 2.07755 0.00043 0.00000 -0.00106 -0.00106 2.07649 R4 2.81849 -0.00163 0.00000 -0.00962 -0.00963 2.80885 R5 2.08333 0.00021 0.00000 -0.00152 -0.00152 2.08181 R6 4.10034 0.00469 0.00000 -0.01128 -0.01168 4.08865 R7 2.65193 -0.01237 0.00000 -0.03981 -0.03982 2.61212 R8 2.81113 0.00147 0.00000 0.00877 0.00882 2.81996 R9 2.08105 -0.00001 0.00000 0.00499 0.00499 2.08603 R10 4.15641 0.00417 0.00000 0.01307 0.01357 4.16997 R11 2.07580 -0.00010 0.00000 0.00421 0.00421 2.08000 R12 2.12255 -0.00033 0.00000 -0.00084 -0.00084 2.12170 R13 2.13005 -0.00008 0.00000 -0.00168 -0.00168 2.12838 R14 2.87455 0.00109 0.00000 0.00658 0.00660 2.88115 R15 2.12454 -0.00019 0.00000 0.00033 0.00033 2.12487 R16 2.12870 -0.00002 0.00000 -0.00305 -0.00305 2.12565 R17 2.06337 -0.00050 0.00000 -0.00022 -0.00022 2.06316 R18 2.65223 0.00111 0.00000 0.02365 0.02432 2.67655 R19 2.81400 -0.00165 0.00000 -0.01719 -0.01746 2.79654 R20 2.06619 -0.00050 0.00000 -0.00279 -0.00279 2.06340 R21 2.81738 0.00062 0.00000 -0.00013 0.00049 2.81787 R22 2.30563 0.00098 0.00000 0.00170 0.00170 2.30733 R23 2.65655 -0.00049 0.00000 0.01348 0.01329 2.66983 R24 2.30572 0.00113 0.00000 0.00233 0.00233 2.30805 R25 2.66708 0.00277 0.00000 -0.00177 -0.00253 2.66454 A1 2.06281 -0.00207 0.00000 -0.01106 -0.01146 2.05135 A2 2.10812 0.00188 0.00000 -0.00024 -0.00051 2.10761 A3 2.10339 0.00010 0.00000 0.00512 0.00455 2.10794 A4 2.08362 -0.00179 0.00000 -0.02235 -0.02292 2.06070 A5 2.11454 0.00146 0.00000 -0.01406 -0.01780 2.09674 A6 1.61706 -0.00108 0.00000 0.04872 0.04855 1.66561 A7 2.02625 0.00020 0.00000 0.00194 0.00115 2.02741 A8 1.76371 0.00126 0.00000 -0.01720 -0.01783 1.74588 A9 1.65502 0.00030 0.00000 0.06186 0.06307 1.71809 A10 2.09509 0.00093 0.00000 0.01545 0.01529 2.11038 A11 2.11058 -0.00123 0.00000 -0.00938 -0.01181 2.09877 A12 1.59067 0.00147 0.00000 0.02557 0.02562 1.61630 A13 2.03152 -0.00006 0.00000 -0.02543 -0.02469 2.00683 A14 1.74809 -0.00066 0.00000 -0.03769 -0.03822 1.70987 A15 1.65969 0.00022 0.00000 0.07212 0.07275 1.73244 A16 2.05877 0.00267 0.00000 0.00880 0.00830 2.06707 A17 2.10594 -0.00113 0.00000 -0.00383 -0.00444 2.10150 A18 2.10976 -0.00158 0.00000 -0.01232 -0.01285 2.09690 A19 1.92848 0.00049 0.00000 0.00770 0.00800 1.93648 A20 1.85969 0.00047 0.00000 0.00849 0.00909 1.86878 A21 1.98084 -0.00111 0.00000 -0.00893 -0.01078 1.97007 A22 1.86312 -0.00040 0.00000 -0.00351 -0.00375 1.85936 A23 1.93313 0.00034 0.00000 -0.01755 -0.01690 1.91623 A24 1.89296 0.00024 0.00000 0.01545 0.01593 1.90889 A25 1.98049 0.00116 0.00000 0.00098 -0.00087 1.97962 A26 1.92117 0.00061 0.00000 0.00390 0.00443 1.92560 A27 1.87569 -0.00096 0.00000 0.01225 0.01246 1.88815 A28 1.92885 -0.00101 0.00000 -0.02274 -0.02229 1.90656 A29 1.89756 0.00020 0.00000 0.01967 0.02017 1.91774 A30 1.85486 -0.00009 0.00000 -0.01370 -0.01384 1.84102 A31 1.58071 -0.00152 0.00000 -0.00400 -0.00338 1.57733 A32 1.85991 -0.00001 0.00000 -0.00740 -0.00923 1.85068 A33 1.67701 0.00262 0.00000 0.05494 0.05567 1.73268 A34 2.20675 0.00052 0.00000 -0.01558 -0.01518 2.19156 A35 2.11840 -0.00076 0.00000 -0.01229 -0.01277 2.10564 A36 1.86849 -0.00012 0.00000 0.01025 0.00949 1.87798 A37 1.88807 -0.00058 0.00000 -0.00342 -0.00528 1.88279 A38 1.56509 0.00003 0.00000 -0.01989 -0.01914 1.54595 A39 1.71115 0.00118 0.00000 0.11062 0.11147 1.82262 A40 2.19983 -0.00009 0.00000 -0.01458 -0.01491 2.18492 A41 1.87025 -0.00010 0.00000 -0.01647 -0.01798 1.85226 A42 2.10299 -0.00007 0.00000 -0.00652 -0.00811 2.09488 A43 2.32832 0.00421 0.00000 0.05492 0.05490 2.38322 A44 1.89877 0.00059 0.00000 0.01119 0.01072 1.90949 A45 2.05563 -0.00478 0.00000 -0.06513 -0.06515 1.99047 A46 2.38009 -0.00422 0.00000 -0.05332 -0.05254 2.32755 A47 1.89869 0.00073 0.00000 0.00692 0.00511 1.90380 A48 2.00407 0.00350 0.00000 0.04698 0.04776 2.05183 A49 1.88617 -0.00105 0.00000 -0.00455 -0.00690 1.87927 D1 -0.60901 -0.00027 0.00000 -0.01877 -0.01863 -0.62765 D2 2.90821 0.00008 0.00000 0.08675 0.08503 2.99324 D3 1.21067 0.00021 0.00000 -0.01417 -0.01586 1.19482 D4 2.67457 0.00046 0.00000 0.03005 0.03082 2.70540 D5 -0.09140 0.00082 0.00000 0.13558 0.13449 0.04310 D6 -1.78893 0.00095 0.00000 0.03465 0.03360 -1.75533 D7 -0.01504 0.00012 0.00000 -0.02084 -0.02112 -0.03617 D8 -3.01637 0.00058 0.00000 0.03887 0.03938 -2.97699 D9 2.98496 -0.00046 0.00000 -0.06998 -0.07102 2.91394 D10 -0.01637 0.00000 0.00000 -0.01027 -0.01052 -0.02689 D11 2.82255 -0.00107 0.00000 0.05676 0.05622 2.87877 D12 -1.44309 -0.00102 0.00000 0.06125 0.06104 -1.38206 D13 0.63906 -0.00106 0.00000 0.08079 0.08045 0.71950 D14 -0.67616 -0.00111 0.00000 -0.04661 -0.04710 -0.72327 D15 1.34138 -0.00107 0.00000 -0.04212 -0.04228 1.29909 D16 -2.85966 -0.00111 0.00000 -0.02258 -0.02287 -2.88253 D17 1.08694 -0.00003 0.00000 0.01597 0.01632 1.10326 D18 3.10448 0.00002 0.00000 0.02046 0.02114 3.12562 D19 -1.09656 -0.00002 0.00000 0.04000 0.04055 -1.05601 D20 -0.99704 0.00151 0.00000 0.10382 0.10436 -0.89268 D21 1.23921 0.00127 0.00000 0.07897 0.07947 1.31868 D22 -2.93606 0.00130 0.00000 0.07774 0.07810 -2.85796 D23 1.10835 -0.00040 0.00000 0.09021 0.08970 1.19806 D24 -2.93859 -0.00064 0.00000 0.06536 0.06482 -2.87377 D25 -0.83067 -0.00061 0.00000 0.06413 0.06344 -0.76723 D26 -3.11896 0.00014 0.00000 0.10522 0.10403 -3.01493 D27 -0.88272 -0.00010 0.00000 0.08037 0.07915 -0.80357 D28 1.22519 -0.00008 0.00000 0.07914 0.07777 1.30297 D29 0.58744 0.00017 0.00000 -0.00262 -0.00227 0.58517 D30 -2.69474 -0.00025 0.00000 -0.06175 -0.06191 -2.75665 D31 -2.88681 -0.00112 0.00000 -0.07522 -0.07448 -2.96129 D32 0.11420 -0.00154 0.00000 -0.13435 -0.13412 -0.01992 D33 -1.20033 -0.00008 0.00000 0.02374 0.02454 -1.17579 D34 1.80068 -0.00050 0.00000 -0.03539 -0.03510 1.76558 D35 -0.50700 -0.00111 0.00000 0.06567 0.06580 -0.44120 D36 -2.67883 -0.00111 0.00000 0.09189 0.09230 -2.58653 D37 1.59147 -0.00080 0.00000 0.09933 0.09948 1.69095 D38 2.95266 0.00035 0.00000 0.13255 0.13254 3.08520 D39 0.78083 0.00035 0.00000 0.15877 0.15904 0.93987 D40 -1.23205 0.00066 0.00000 0.16621 0.16622 -1.06583 D41 1.19108 0.00047 0.00000 0.07701 0.07631 1.26740 D42 -0.98075 0.00047 0.00000 0.10323 0.10281 -0.87794 D43 -2.99363 0.00078 0.00000 0.11067 0.10999 -2.88364 D44 -1.15568 0.00095 0.00000 0.09699 0.09653 -1.05914 D45 1.08723 0.00092 0.00000 0.07688 0.07683 1.16406 D46 3.00438 0.00171 0.00000 0.10567 0.10490 3.10928 D47 3.01893 -0.00024 0.00000 0.08043 0.08078 3.09971 D48 -1.02135 -0.00027 0.00000 0.06032 0.06108 -0.96027 D49 0.89579 0.00053 0.00000 0.08911 0.08915 0.98495 D50 0.95948 -0.00010 0.00000 0.09608 0.09715 1.05663 D51 -3.08080 -0.00013 0.00000 0.07597 0.07745 -3.00335 D52 -1.16366 0.00066 0.00000 0.10476 0.10552 -1.05814 D53 -0.08364 -0.00042 0.00000 -0.10805 -0.10813 -0.19176 D54 2.08403 0.00047 0.00000 -0.11990 -0.12001 1.96403 D55 -2.16967 -0.00008 0.00000 -0.13773 -0.13771 -2.30738 D56 -2.26464 -0.00049 0.00000 -0.09752 -0.09752 -2.36216 D57 -0.09697 0.00040 0.00000 -0.10936 -0.10941 -0.20638 D58 1.93252 -0.00016 0.00000 -0.12719 -0.12711 1.80540 D59 1.97939 -0.00035 0.00000 -0.09251 -0.09270 1.88669 D60 -2.13613 0.00054 0.00000 -0.10435 -0.10458 -2.24071 D61 -0.10665 -0.00001 0.00000 -0.12219 -0.12229 -0.22893 D62 -0.05890 0.00159 0.00000 -0.08903 -0.08887 -0.14777 D63 -1.86333 0.00208 0.00000 -0.05214 -0.05198 -1.91531 D64 1.77024 0.00264 0.00000 0.02744 0.02727 1.79750 D65 1.74649 -0.00019 0.00000 -0.10803 -0.10791 1.63858 D66 -0.05793 0.00030 0.00000 -0.07114 -0.07102 -0.12895 D67 -2.70755 0.00087 0.00000 0.00844 0.00823 -2.69933 D68 -1.83816 -0.00127 0.00000 -0.15096 -0.15082 -1.98897 D69 2.64060 -0.00078 0.00000 -0.11407 -0.11392 2.52668 D70 -0.00902 -0.00022 0.00000 -0.03449 -0.03468 -0.04370 D71 1.16946 0.00029 0.00000 0.10575 0.10601 1.27547 D72 -1.94142 -0.00028 0.00000 0.07814 0.07931 -1.86211 D73 -0.47810 0.00057 0.00000 0.07832 0.07813 -0.39997 D74 2.69420 0.00001 0.00000 0.05071 0.05143 2.74563 D75 3.07934 0.00120 0.00000 0.12004 0.11965 -3.08419 D76 -0.03154 0.00064 0.00000 0.09243 0.09295 0.06141 D77 -1.10637 -0.00112 0.00000 -0.03469 -0.03607 -1.14244 D78 2.00036 -0.00042 0.00000 0.00025 -0.00080 1.99956 D79 -3.05981 -0.00093 0.00000 -0.06954 -0.06967 -3.12948 D80 0.04693 -0.00023 0.00000 -0.03460 -0.03441 0.01252 D81 0.54101 -0.00040 0.00000 0.00724 0.00671 0.54773 D82 -2.63544 0.00030 0.00000 0.04218 0.04197 -2.59346 D83 -0.06665 0.00069 0.00000 0.09264 0.09218 0.02554 D84 3.04632 0.00145 0.00000 0.12380 0.12111 -3.11575 D85 0.06109 -0.00081 0.00000 -0.11450 -0.11399 -0.05290 D86 -3.05716 -0.00109 0.00000 -0.13367 -0.13405 3.09198 Item Value Threshold Converged? Maximum Force 0.012368 0.000450 NO RMS Force 0.001785 0.000300 NO Maximum Displacement 0.527099 0.001800 NO RMS Displacement 0.094511 0.001200 NO Predicted change in Energy=-4.523924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.239190 0.656038 -0.799795 2 6 0 -1.335872 1.374246 0.024027 3 6 0 -1.296349 -1.332150 0.120747 4 6 0 -2.218468 -0.735517 -0.718541 5 1 0 -2.797111 1.164374 -1.598387 6 1 0 -2.783326 -1.344227 -1.440984 7 6 0 -1.049308 0.838572 1.380590 8 1 0 -0.137605 1.324776 1.819894 9 1 0 -1.915639 1.127221 2.039890 10 6 0 -0.884561 -0.677057 1.396723 11 1 0 0.183621 -0.931064 1.639251 12 1 0 -1.495320 -1.119307 2.231388 13 1 0 -1.135401 -2.423615 0.083924 14 1 0 -1.215483 2.461762 -0.104176 15 6 0 0.406792 -0.679908 -1.121514 16 1 0 0.013588 -1.244085 -1.969495 17 6 0 0.447573 0.732174 -1.019203 18 1 0 0.196055 1.428690 -1.821615 19 6 0 1.561544 1.047353 -0.079383 20 8 0 2.061023 2.054419 0.397216 21 6 0 1.517408 -1.219904 -0.306080 22 8 0 1.939648 -2.348494 -0.106731 23 8 0 2.170749 -0.154200 0.346273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417917 0.000000 3 C 2.385212 2.708413 0.000000 4 C 1.394079 2.404472 1.382273 0.000000 5 H 1.098832 2.193512 3.382358 2.172221 0.000000 6 H 2.169854 3.410496 2.156444 1.100689 2.513573 7 C 2.490625 1.486382 2.521957 2.872463 3.469188 8 H 3.424418 2.159498 3.359917 3.875365 4.333976 9 H 2.896637 2.112074 3.180430 3.342221 3.743719 10 C 2.904625 2.509147 1.492257 2.501413 4.002424 11 H 3.786535 3.198791 2.158017 3.371566 4.874211 12 H 3.590719 3.334018 2.130656 3.061424 4.645109 13 H 3.388741 3.803620 1.103882 2.160245 4.297106 14 H 2.189178 1.101644 3.801434 3.406760 2.533265 15 C 2.981522 2.927233 2.206655 2.656590 3.727436 16 H 3.170752 3.556800 2.468361 2.608754 3.720003 17 C 2.696781 2.163622 2.932949 3.058151 3.324187 18 H 2.751640 2.399199 3.690837 3.424980 3.013093 19 C 3.888149 2.917631 3.724197 4.227960 4.617244 20 O 4.677620 3.484364 4.776738 5.229024 5.326920 21 C 4.227876 3.870373 2.848159 3.789660 5.096068 22 O 5.193287 4.960334 3.399467 4.501770 6.082940 23 O 4.627906 3.838799 3.668678 4.553788 5.495450 6 7 8 9 10 6 H 0.000000 7 C 3.966448 0.000000 8 H 4.975615 1.122758 0.000000 9 H 4.356308 1.126288 1.802451 0.000000 10 C 3.478937 1.524641 2.178153 2.175363 0.000000 11 H 4.296665 2.172241 2.285745 2.967144 1.124435 12 H 3.898188 2.180842 2.825997 2.293518 1.124846 13 H 2.491201 3.511497 4.249661 4.128317 2.199278 14 H 4.327903 2.206103 2.481251 2.620732 3.494909 15 C 3.274177 3.269026 3.600974 4.319013 2.830039 16 H 2.848171 4.085374 4.580544 5.041843 3.529818 17 C 3.863683 2.830367 2.958730 3.885728 3.097936 18 H 4.087868 3.486156 3.658239 4.411502 3.994946 19 C 5.143104 2.998609 2.563460 4.072898 3.337051 20 O 6.196571 3.481302 2.718521 4.401353 4.139617 21 C 4.449694 3.697324 3.705972 4.774765 2.993940 22 O 5.009517 4.615557 4.638941 5.617099 3.609741 23 O 5.399381 3.524794 3.112463 4.605317 3.272880 11 12 13 14 15 11 H 0.000000 12 H 1.790225 0.000000 13 H 2.527166 2.538181 0.000000 14 H 4.063040 4.284533 4.889652 0.000000 15 C 2.781135 3.879827 2.621441 3.679245 0.000000 16 H 3.626285 4.465399 2.632109 4.327047 1.091777 17 C 3.146969 4.215348 3.698878 2.567976 1.416371 18 H 4.188817 5.077388 4.499345 2.451382 2.231757 19 C 2.960829 4.402101 4.398613 3.116576 2.324419 20 O 3.739036 5.107278 5.510722 3.339583 3.538300 21 C 2.376285 3.940227 2.939119 4.589567 1.479864 22 O 2.853277 4.333209 3.081869 5.752688 2.482662 23 O 2.494792 4.233810 4.018669 4.302642 2.354212 16 17 18 19 20 16 H 0.000000 17 C 2.235397 0.000000 18 H 2.683075 1.091907 0.000000 19 C 3.349535 1.491152 2.246186 0.000000 20 O 4.546806 2.521467 2.965275 1.220986 0.000000 21 C 2.242546 2.337456 3.325338 2.278990 3.392835 22 O 2.898158 3.542515 4.499785 3.416941 4.433321 23 O 3.347235 2.370553 3.332371 1.412814 2.211929 21 22 23 21 C 0.000000 22 O 1.221369 0.000000 23 O 1.410016 2.252453 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.391830 -0.401713 -0.780506 2 6 0 1.526042 -1.287013 -0.089749 3 6 0 1.264618 1.373408 0.345361 4 6 0 2.256096 0.962117 -0.525553 5 1 0 3.012124 -0.758845 -1.614247 6 1 0 2.790597 1.700176 -1.142881 7 6 0 1.157627 -0.953827 1.311175 8 1 0 0.275895 -1.560920 1.649658 9 1 0 2.024916 -1.257641 1.962352 10 6 0 0.870249 0.530018 1.511549 11 1 0 -0.221610 0.668112 1.742044 12 1 0 1.418599 0.906723 2.418568 13 1 0 1.016926 2.444973 0.439981 14 1 0 1.497930 -2.355004 -0.358492 15 6 0 -0.343174 0.757798 -1.034985 16 1 0 0.027575 1.454821 -1.789095 17 6 0 -0.272398 -0.654652 -1.112974 18 1 0 0.057985 -1.220831 -1.986215 19 6 0 -1.384085 -1.172528 -0.264746 20 8 0 -1.814017 -2.267820 0.061290 21 6 0 -1.517166 1.101714 -0.202243 22 8 0 -2.035068 2.159585 0.120912 23 8 0 -2.100761 -0.085952 0.284593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2270520 0.8593445 0.6613034 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 469.0616820964 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999395 -0.033537 -0.005269 -0.007512 Ang= -3.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.476515257346E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 0.017020144 0.013706998 0.010214068 2 6 -0.014648634 -0.009890363 -0.013003679 3 6 0.009441495 -0.006680476 0.011474852 4 6 -0.004139657 0.004341421 -0.009328136 5 1 -0.000463566 0.000324213 0.001426611 6 1 -0.001318285 0.000537375 0.000223300 7 6 0.000528198 -0.003707090 0.001138683 8 1 0.000692771 0.000288481 -0.001070096 9 1 0.000184651 -0.000223625 0.000522418 10 6 0.000446003 0.001553886 -0.000318379 11 1 0.000012320 -0.000982170 -0.000074794 12 1 -0.001587309 0.000933833 -0.000610597 13 1 0.001524689 0.000648844 -0.001215076 14 1 0.000765270 -0.000851022 -0.001146939 15 6 -0.005702421 0.007647807 -0.003159915 16 1 -0.000427250 -0.000371515 0.000158577 17 6 0.000224459 -0.005969330 0.000717014 18 1 -0.001284993 0.001242697 0.000255261 19 6 0.001849598 0.000365647 0.005114051 20 8 -0.003612633 0.002305711 -0.002886228 21 6 -0.000378468 -0.002624318 0.003377317 22 8 0.002299429 0.002870384 0.002107528 23 8 -0.001425812 -0.005467387 -0.003915841 ------------------------------------------------------------------- Cartesian Forces: Max 0.017020144 RMS 0.005063096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021103954 RMS 0.002391928 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 14 15 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04146 -0.00611 0.00357 0.00814 0.01142 Eigenvalues --- 0.01380 0.01426 0.01504 0.01919 0.02456 Eigenvalues --- 0.02495 0.02726 0.02808 0.03354 0.03408 Eigenvalues --- 0.03530 0.03716 0.03853 0.03870 0.03920 Eigenvalues --- 0.04122 0.04808 0.05063 0.05867 0.06418 Eigenvalues --- 0.06484 0.06848 0.07063 0.07644 0.08078 Eigenvalues --- 0.08800 0.09018 0.09975 0.10275 0.10346 Eigenvalues --- 0.11661 0.12153 0.13104 0.18465 0.27034 Eigenvalues --- 0.27948 0.28724 0.30999 0.32123 0.32189 Eigenvalues --- 0.32246 0.32356 0.33054 0.33335 0.34755 Eigenvalues --- 0.35389 0.36374 0.36761 0.37228 0.37591 Eigenvalues --- 0.38754 0.41483 0.44139 0.60602 0.67668 Eigenvalues --- 1.13634 1.13646 1.24438 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D73 D67 1 -0.55476 -0.52842 -0.16072 -0.14883 0.14252 D29 D81 D35 D1 D63 1 0.13974 0.13526 -0.13347 -0.12991 -0.12883 RFO step: Lambda0=7.304256773D-08 Lambda=-6.11263238D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06253886 RMS(Int)= 0.00262189 Iteration 2 RMS(Cart)= 0.00316895 RMS(Int)= 0.00064713 Iteration 3 RMS(Cart)= 0.00001237 RMS(Int)= 0.00064699 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00064699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67948 -0.02110 0.00000 -0.08197 -0.08203 2.59745 R2 2.63443 0.00169 0.00000 0.01289 0.01271 2.64714 R3 2.07649 -0.00065 0.00000 0.00283 0.00283 2.07933 R4 2.80885 0.00261 0.00000 0.01772 0.01787 2.82673 R5 2.08181 -0.00062 0.00000 0.00070 0.00070 2.08250 R6 4.08865 -0.00350 0.00000 -0.04769 -0.04824 4.04041 R7 2.61212 0.00956 0.00000 0.01771 0.01762 2.62974 R8 2.81996 -0.00279 0.00000 -0.01064 -0.01058 2.80937 R9 2.08603 -0.00038 0.00000 -0.00289 -0.00289 2.08315 R10 4.16997 -0.00395 0.00000 -0.06931 -0.06884 4.10113 R11 2.08000 0.00023 0.00000 -0.00017 -0.00017 2.07983 R12 2.12170 0.00027 0.00000 0.00119 0.00119 2.12290 R13 2.12838 0.00011 0.00000 0.00012 0.00012 2.12849 R14 2.88115 -0.00209 0.00000 -0.01245 -0.01213 2.86903 R15 2.12487 0.00022 0.00000 0.00407 0.00407 2.12895 R16 2.12565 0.00004 0.00000 -0.00014 -0.00014 2.12551 R17 2.06316 0.00022 0.00000 -0.00217 -0.00217 2.06099 R18 2.67655 -0.00446 0.00000 0.00147 0.00146 2.67801 R19 2.79654 0.00390 0.00000 0.02944 0.02979 2.82633 R20 2.06340 0.00090 0.00000 0.00398 0.00398 2.06739 R21 2.81787 -0.00163 0.00000 -0.01211 -0.01230 2.80557 R22 2.30733 -0.00070 0.00000 0.00008 0.00008 2.30741 R23 2.66983 0.00111 0.00000 -0.00046 -0.00081 2.66903 R24 2.30805 -0.00151 0.00000 -0.00075 -0.00075 2.30730 R25 2.66454 -0.00357 0.00000 -0.00379 -0.00374 2.66080 A1 2.05135 0.00322 0.00000 0.01134 0.01074 2.06210 A2 2.10761 -0.00207 0.00000 0.00578 0.00590 2.11350 A3 2.10794 -0.00098 0.00000 -0.02201 -0.02184 2.08610 A4 2.06070 0.00217 0.00000 -0.01453 -0.01455 2.04615 A5 2.09674 -0.00202 0.00000 0.02078 0.02038 2.11712 A6 1.66561 0.00013 0.00000 -0.03687 -0.03628 1.62933 A7 2.02741 0.00024 0.00000 -0.00219 -0.00160 2.02581 A8 1.74588 -0.00099 0.00000 0.03657 0.03520 1.78108 A9 1.71809 -0.00002 0.00000 -0.00697 -0.00635 1.71174 A10 2.11038 -0.00152 0.00000 0.00888 0.00763 2.11801 A11 2.09877 0.00186 0.00000 0.00828 0.00810 2.10688 A12 1.61630 -0.00330 0.00000 -0.02251 -0.02184 1.59446 A13 2.00683 0.00022 0.00000 -0.00261 -0.00201 2.00482 A14 1.70987 0.00176 0.00000 -0.01440 -0.01495 1.69492 A15 1.73244 0.00022 0.00000 0.00030 0.00033 1.73278 A16 2.06707 -0.00278 0.00000 -0.00265 -0.00313 2.06394 A17 2.10150 0.00048 0.00000 -0.01679 -0.01646 2.08504 A18 2.09690 0.00239 0.00000 0.01767 0.01783 2.11473 A19 1.93648 -0.00041 0.00000 -0.00915 -0.00819 1.92828 A20 1.86878 -0.00057 0.00000 -0.00970 -0.00899 1.85979 A21 1.97007 0.00124 0.00000 0.00209 -0.00065 1.96942 A22 1.85936 0.00040 0.00000 0.01228 0.01182 1.87118 A23 1.91623 -0.00058 0.00000 0.00390 0.00455 1.92078 A24 1.90889 -0.00010 0.00000 0.00103 0.00195 1.91084 A25 1.97962 -0.00137 0.00000 -0.00935 -0.01183 1.96780 A26 1.92560 -0.00082 0.00000 -0.01562 -0.01492 1.91068 A27 1.88815 0.00112 0.00000 0.01528 0.01615 1.90430 A28 1.90656 0.00134 0.00000 0.00928 0.00965 1.91622 A29 1.91774 -0.00037 0.00000 0.00072 0.00170 1.91943 A30 1.84102 0.00020 0.00000 0.00040 0.00007 1.84109 A31 1.57733 0.00099 0.00000 0.01453 0.01440 1.59174 A32 1.85068 0.00032 0.00000 -0.00853 -0.00885 1.84183 A33 1.73268 -0.00221 0.00000 0.05410 0.05484 1.78753 A34 2.19156 -0.00044 0.00000 -0.01107 -0.01065 2.18091 A35 2.10564 0.00055 0.00000 0.00490 0.00337 2.10901 A36 1.87798 0.00022 0.00000 -0.02121 -0.02207 1.85592 A37 1.88279 0.00045 0.00000 0.02048 0.02007 1.90286 A38 1.54595 -0.00092 0.00000 -0.03943 -0.03901 1.50694 A39 1.82262 -0.00099 0.00000 -0.03061 -0.03028 1.79233 A40 2.18492 0.00055 0.00000 -0.00665 -0.00641 2.17851 A41 1.85226 0.00090 0.00000 0.01991 0.01921 1.87147 A42 2.09488 -0.00067 0.00000 0.01540 0.01444 2.10932 A43 2.38322 -0.00562 0.00000 -0.04090 -0.04069 2.34253 A44 1.90949 -0.00057 0.00000 -0.00608 -0.00797 1.90152 A45 1.99047 0.00619 0.00000 0.04700 0.04699 2.03746 A46 2.32755 0.00521 0.00000 0.03162 0.03168 2.35923 A47 1.90380 -0.00129 0.00000 0.00271 0.00206 1.90586 A48 2.05183 -0.00393 0.00000 -0.03444 -0.03434 2.01749 A49 1.87927 0.00077 0.00000 0.00659 0.00484 1.88411 D1 -0.62765 0.00092 0.00000 -0.00558 -0.00502 -0.63266 D2 2.99324 -0.00006 0.00000 -0.01405 -0.01406 2.97918 D3 1.19482 0.00035 0.00000 0.01213 0.01187 1.20668 D4 2.70540 -0.00001 0.00000 0.02531 0.02585 2.73124 D5 0.04310 -0.00099 0.00000 0.01684 0.01680 0.05990 D6 -1.75533 -0.00058 0.00000 0.04302 0.04273 -1.71260 D7 -0.03617 0.00006 0.00000 -0.00890 -0.00907 -0.04524 D8 -2.97699 -0.00071 0.00000 -0.00109 -0.00164 -2.97863 D9 2.91394 0.00087 0.00000 -0.03659 -0.03630 2.87763 D10 -0.02689 0.00010 0.00000 -0.02878 -0.02887 -0.05575 D11 2.87877 0.00029 0.00000 0.08579 0.08541 2.96418 D12 -1.38206 0.00022 0.00000 0.09005 0.09009 -1.29197 D13 0.71950 0.00045 0.00000 0.08609 0.08614 0.80564 D14 -0.72327 0.00058 0.00000 0.10038 0.10025 -0.62302 D15 1.29909 0.00051 0.00000 0.10465 0.10492 1.40402 D16 -2.88253 0.00074 0.00000 0.10069 0.10098 -2.78156 D17 1.10326 0.00009 0.00000 0.11190 0.11204 1.21530 D18 3.12562 0.00001 0.00000 0.11616 0.11672 -3.04085 D19 -1.05601 0.00025 0.00000 0.11221 0.11277 -0.94324 D20 -0.89268 -0.00212 0.00000 -0.03895 -0.03926 -0.93194 D21 1.31868 -0.00179 0.00000 -0.05692 -0.05719 1.26149 D22 -2.85796 -0.00287 0.00000 -0.05591 -0.05497 -2.91293 D23 1.19806 -0.00005 0.00000 -0.05583 -0.05709 1.14096 D24 -2.87377 0.00029 0.00000 -0.07380 -0.07503 -2.94880 D25 -0.76723 -0.00080 0.00000 -0.07279 -0.07280 -0.84003 D26 -3.01493 -0.00006 0.00000 -0.05039 -0.05109 -3.06603 D27 -0.80357 0.00027 0.00000 -0.06836 -0.06902 -0.87260 D28 1.30297 -0.00081 0.00000 -0.06735 -0.06680 1.23616 D29 0.58517 -0.00078 0.00000 -0.04252 -0.04325 0.54192 D30 -2.75665 -0.00024 0.00000 -0.05439 -0.05494 -2.81158 D31 -2.96129 0.00087 0.00000 -0.00121 -0.00159 -2.96288 D32 -0.01992 0.00141 0.00000 -0.01308 -0.01327 -0.03319 D33 -1.17579 -0.00056 0.00000 -0.01308 -0.01320 -1.18899 D34 1.76558 -0.00002 0.00000 -0.02495 -0.02489 1.74069 D35 -0.44120 0.00173 0.00000 0.11990 0.11951 -0.32169 D36 -2.58653 0.00159 0.00000 0.12633 0.12636 -2.46017 D37 1.69095 0.00116 0.00000 0.12562 0.12535 1.81631 D38 3.08520 -0.00023 0.00000 0.07841 0.07805 -3.11993 D39 0.93987 -0.00037 0.00000 0.08485 0.08491 1.02478 D40 -1.06583 -0.00080 0.00000 0.08414 0.08390 -0.98193 D41 1.26740 -0.00144 0.00000 0.08618 0.08583 1.35323 D42 -0.87794 -0.00158 0.00000 0.09262 0.09269 -0.78525 D43 -2.88364 -0.00201 0.00000 0.09191 0.09168 -2.79196 D44 -1.05914 -0.00161 0.00000 -0.01951 -0.01931 -1.07845 D45 1.16406 -0.00164 0.00000 -0.02791 -0.02744 1.13662 D46 3.10928 -0.00213 0.00000 -0.03309 -0.03348 3.07580 D47 3.09971 0.00033 0.00000 -0.02221 -0.02137 3.07834 D48 -0.96027 0.00031 0.00000 -0.03061 -0.02949 -0.98976 D49 0.98495 -0.00019 0.00000 -0.03579 -0.03553 0.94941 D50 1.05663 -0.00039 0.00000 -0.01590 -0.01561 1.04102 D51 -3.00335 -0.00042 0.00000 -0.02430 -0.02374 -3.02709 D52 -1.05814 -0.00092 0.00000 -0.02948 -0.02978 -1.08791 D53 -0.19176 0.00116 0.00000 -0.12540 -0.12516 -0.31692 D54 1.96403 0.00013 0.00000 -0.14532 -0.14557 1.81845 D55 -2.30738 0.00092 0.00000 -0.13919 -0.13902 -2.44640 D56 -2.36216 0.00124 0.00000 -0.11792 -0.11743 -2.47960 D57 -0.20638 0.00021 0.00000 -0.13784 -0.13785 -0.34422 D58 1.80540 0.00100 0.00000 -0.13171 -0.13130 1.67410 D59 1.88669 0.00115 0.00000 -0.13558 -0.13555 1.75113 D60 -2.24071 0.00013 0.00000 -0.15550 -0.15597 -2.39668 D61 -0.22893 0.00092 0.00000 -0.14937 -0.14942 -0.37835 D62 -0.14777 -0.00184 0.00000 0.02091 0.02092 -0.12685 D63 -1.91531 -0.00125 0.00000 0.05967 0.05938 -1.85593 D64 1.79750 -0.00235 0.00000 0.00419 0.00430 1.80180 D65 1.63858 -0.00048 0.00000 0.02816 0.02797 1.66655 D66 -0.12895 0.00011 0.00000 0.06692 0.06643 -0.06252 D67 -2.69933 -0.00099 0.00000 0.01145 0.01134 -2.68798 D68 -1.98897 0.00041 0.00000 -0.02790 -0.02810 -2.01707 D69 2.52668 0.00100 0.00000 0.01086 0.01036 2.53704 D70 -0.04370 -0.00010 0.00000 -0.04462 -0.04472 -0.08842 D71 1.27547 0.00032 0.00000 -0.06003 -0.05961 1.21587 D72 -1.86211 0.00007 0.00000 -0.02397 -0.02318 -1.88530 D73 -0.39997 0.00037 0.00000 -0.11150 -0.11203 -0.51200 D74 2.74563 0.00012 0.00000 -0.07544 -0.07560 2.67003 D75 -3.08419 -0.00015 0.00000 -0.05394 -0.05454 -3.13873 D76 0.06141 -0.00039 0.00000 -0.01788 -0.01811 0.04330 D77 -1.14244 0.00065 0.00000 0.17842 0.17729 -0.96514 D78 1.99956 0.00104 0.00000 0.11138 0.11058 2.11013 D79 -3.12948 0.00021 0.00000 0.16052 0.16043 -2.96905 D80 0.01252 0.00059 0.00000 0.09349 0.09371 0.10623 D81 0.54773 -0.00127 0.00000 0.11736 0.11633 0.66405 D82 -2.59346 -0.00088 0.00000 0.05033 0.04961 -2.54385 D83 0.02554 -0.00076 0.00000 -0.10424 -0.10400 -0.07846 D84 -3.11575 -0.00046 0.00000 -0.15470 -0.15751 3.00993 D85 -0.05290 0.00078 0.00000 0.07560 0.07581 0.02291 D86 3.09198 0.00055 0.00000 0.10502 0.10413 -3.08708 Item Value Threshold Converged? Maximum Force 0.021104 0.000450 NO RMS Force 0.002392 0.000300 NO Maximum Displacement 0.300871 0.001800 NO RMS Displacement 0.062399 0.001200 NO Predicted change in Energy=-3.782910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.178387 0.708896 -0.791555 2 6 0 -1.304688 1.383019 0.027886 3 6 0 -1.311087 -1.323419 0.136851 4 6 0 -2.206504 -0.689772 -0.719456 5 1 0 -2.685057 1.219222 -1.624371 6 1 0 -2.779469 -1.258980 -1.467141 7 6 0 -1.082604 0.825471 1.398052 8 1 0 -0.222609 1.345919 1.899594 9 1 0 -2.008505 1.061277 1.994514 10 6 0 -0.851773 -0.675094 1.393375 11 1 0 0.242291 -0.893229 1.550367 12 1 0 -1.380558 -1.147917 2.266261 13 1 0 -1.179533 -2.417426 0.104768 14 1 0 -1.128475 2.464519 -0.089320 15 6 0 0.370715 -0.732218 -1.100847 16 1 0 -0.022353 -1.298955 -1.945701 17 6 0 0.419649 0.681997 -1.024102 18 1 0 0.119688 1.361914 -1.826973 19 6 0 1.529359 1.034213 -0.102881 20 8 0 1.901808 2.070558 0.424545 21 6 0 1.540133 -1.236782 -0.316766 22 8 0 1.990394 -2.338839 -0.045647 23 8 0 2.221936 -0.144276 0.252564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374509 0.000000 3 C 2.396759 2.708638 0.000000 4 C 1.400807 2.380809 1.391597 0.000000 5 H 1.100332 2.159213 3.384483 2.166135 0.000000 6 H 2.165699 3.374944 2.175567 1.100600 2.484979 7 C 2.451267 1.495840 2.502112 2.836010 3.443536 8 H 3.387204 2.162305 3.378966 3.865139 4.300934 9 H 2.813399 2.113410 3.102270 3.235893 3.684969 10 C 2.906759 2.511079 1.486656 2.509893 4.007013 11 H 3.729757 3.145218 2.143846 3.345159 4.807367 12 H 3.665313 3.379603 2.137759 3.131547 4.737308 13 H 3.402204 3.803282 1.102355 2.172281 4.299039 14 H 2.162791 1.102012 3.799076 3.392458 2.515968 15 C 2.944553 2.924934 2.170224 2.605632 3.663323 16 H 3.164175 3.568250 2.449175 2.577847 3.678921 17 C 2.608562 2.138095 2.892224 2.978463 3.207512 18 H 2.603781 2.338759 3.621428 3.293506 2.815671 19 C 3.785166 2.858424 3.699194 4.160404 4.484469 20 O 4.470013 3.303281 4.682365 5.079999 5.095308 21 C 4.223563 3.882673 2.888379 3.807712 5.059053 22 O 5.217643 4.971438 3.458924 4.559319 6.083749 23 O 4.602274 3.849699 3.726395 4.566560 5.427761 6 7 8 9 10 6 H 0.000000 7 C 3.928565 0.000000 8 H 4.965676 1.123388 0.000000 9 H 4.238046 1.126350 1.810927 0.000000 10 C 3.498498 1.518223 2.176373 2.171262 0.000000 11 H 4.286043 2.175426 2.313412 3.013875 1.126590 12 H 3.988431 2.176425 2.773898 2.312726 1.124769 13 H 2.524419 3.492616 4.277835 4.044714 2.191725 14 H 4.299840 2.213788 2.455125 2.661937 3.483119 15 C 3.214857 3.283752 3.697747 4.296344 2.778287 16 H 2.798626 4.100976 4.671376 5.004077 3.496651 17 C 3.768028 2.853801 3.066152 3.892536 3.049985 18 H 3.924752 3.483398 3.742288 4.384444 3.932401 19 C 5.068130 3.019722 2.678891 4.112941 3.290942 20 O 6.048029 3.377080 2.685892 4.332898 4.007424 21 C 4.470215 3.751298 3.832735 4.818290 2.993541 22 O 5.092969 4.641168 4.717922 5.631539 3.593987 23 O 5.404998 3.629399 3.302906 4.731213 3.321280 11 12 13 14 15 11 H 0.000000 12 H 1.791929 0.000000 13 H 2.536635 2.514780 0.000000 14 H 3.980207 4.319954 4.886069 0.000000 15 C 2.659202 3.818007 2.587798 3.672858 0.000000 16 H 3.529468 4.428110 2.606619 4.339746 1.090629 17 C 3.023357 4.173227 3.665809 2.539270 1.417141 18 H 4.062897 5.030364 4.438807 2.406883 2.230620 19 C 2.846894 4.340754 4.392610 3.018284 2.336380 20 O 3.578478 4.952214 5.453340 3.098690 3.539297 21 C 2.299697 3.900047 2.994694 4.568679 1.495629 22 O 2.773610 4.257527 3.174466 5.727259 2.513570 23 O 2.482784 4.247380 4.093781 4.260041 2.367365 16 17 18 19 20 16 H 0.000000 17 C 2.229099 0.000000 18 H 2.667302 1.094013 0.000000 19 C 3.353725 1.484642 2.251012 0.000000 20 O 4.546876 2.494690 2.957611 1.221027 0.000000 21 C 2.258021 2.331850 3.324397 2.281070 3.408643 22 O 2.956808 3.542607 4.513118 3.404895 4.435280 23 O 3.347012 2.358144 3.318513 1.412388 2.244448 21 22 23 21 C 0.000000 22 O 1.220971 0.000000 23 O 1.408034 2.226802 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.355586 -0.308733 -0.784406 2 6 0 1.573388 -1.197814 -0.086569 3 6 0 1.184803 1.446607 0.352476 4 6 0 2.179007 1.059404 -0.540930 5 1 0 2.946881 -0.632869 -1.653909 6 1 0 2.677559 1.793830 -1.191611 7 6 0 1.246424 -0.854876 1.332242 8 1 0 0.461591 -1.550986 1.734074 9 1 0 2.185103 -1.030612 1.929455 10 6 0 0.800374 0.586336 1.502387 11 1 0 -0.316580 0.625759 1.644039 12 1 0 1.238049 1.015214 2.445579 13 1 0 0.896496 2.506165 0.449451 14 1 0 1.558299 -2.269820 -0.341534 15 6 0 -0.369266 0.784301 -1.009909 16 1 0 -0.046445 1.503097 -1.763959 17 6 0 -0.213886 -0.620846 -1.108436 18 1 0 0.196968 -1.144545 -1.976655 19 6 0 -1.278231 -1.240141 -0.279096 20 8 0 -1.506392 -2.377008 0.103506 21 6 0 -1.614394 1.015087 -0.214108 22 8 0 -2.224972 1.999128 0.172710 23 8 0 -2.141229 -0.226019 0.191680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2352328 0.8695786 0.6693924 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 470.3769290872 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999378 0.000231 0.000112 -0.035251 Ang= 4.04 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) = -0.460518315561E-01 A.U. after 16 cycles NFock= 15 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 -0.013736057 -0.014731698 -0.019728920 2 6 0.011546275 0.010626557 0.020626887 3 6 0.002797127 -0.004219493 -0.000970027 4 6 -0.002159078 0.002767016 -0.003020251 5 1 -0.002214257 0.000434140 0.000919982 6 1 -0.000528771 -0.000866705 0.001933436 7 6 0.003064573 0.003504386 0.000829704 8 1 0.000050050 -0.000425301 -0.000827943 9 1 0.000943137 0.000016273 0.000955761 10 6 0.000725381 0.000625943 0.003135077 11 1 -0.001359490 0.000078858 0.002361777 12 1 -0.001734385 0.000908670 -0.000727461 13 1 -0.000042667 -0.000382653 -0.001723235 14 1 0.000799395 0.000268249 0.000072675 15 6 0.008167080 0.004636419 0.000959296 16 1 0.000359861 -0.001904006 -0.000147801 17 6 -0.003372677 -0.003308774 -0.003921136 18 1 0.002324704 0.000477531 -0.000728294 19 6 -0.000947502 -0.000269832 0.003799995 20 8 0.003019768 -0.002222427 -0.002077093 21 6 -0.005975289 -0.001553106 0.000669711 22 8 -0.000631924 0.000710430 -0.002663282 23 8 -0.001095253 0.004829521 0.000271140 ------------------------------------------------------------------- Cartesian Forces: Max 0.020626887 RMS 0.005133667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025084701 RMS 0.002392361 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 --- -0.04148 0.00053 0.00354 0.00885 0.01142 Eigenvalues --- 0.01403 0.01453 0.01517 0.01942 0.02452 Eigenvalues --- 0.02546 0.02716 0.02805 0.03344 0.03409 Eigenvalues --- 0.03522 0.03705 0.03835 0.03873 0.03918 Eigenvalues --- 0.04108 0.04802 0.05065 0.05862 0.06393 Eigenvalues --- 0.06470 0.06834 0.07049 0.07547 0.08011 Eigenvalues --- 0.08795 0.08950 0.09812 0.10209 0.10290 Eigenvalues --- 0.11686 0.12058 0.13125 0.18306 0.27373 Eigenvalues --- 0.27848 0.28805 0.30962 0.32123 0.32190 Eigenvalues --- 0.32236 0.32386 0.33116 0.33369 0.34732 Eigenvalues --- 0.35485 0.36376 0.36708 0.37373 0.37753 Eigenvalues --- 0.38817 0.41936 0.45039 0.60916 0.67656 Eigenvalues --- 1.13648 1.13670 1.24577 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D73 D81 1 -0.55587 -0.52897 -0.15983 -0.15512 0.14326 D67 D29 D13 D1 D35 1 0.14216 0.13917 0.13050 -0.12982 -0.12666 RFO step: Lambda0=5.511783388D-05 Lambda=-4.86408933D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04133633 RMS(Int)= 0.00108097 Iteration 2 RMS(Cart)= 0.00131996 RMS(Int)= 0.00027405 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00027405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59745 0.02508 0.00000 0.04644 0.04659 2.64404 R2 2.64714 -0.00276 0.00000 -0.00682 -0.00677 2.64037 R3 2.07933 0.00052 0.00000 -0.00224 -0.00224 2.07709 R4 2.82673 -0.00006 0.00000 -0.01104 -0.01095 2.81578 R5 2.08250 0.00038 0.00000 -0.00091 -0.00091 2.08160 R6 4.04041 0.00262 0.00000 0.03240 0.03248 4.07289 R7 2.62974 0.00393 0.00000 0.00461 0.00451 2.63425 R8 2.80937 0.00614 0.00000 0.00996 0.00987 2.81924 R9 2.08315 0.00042 0.00000 0.00041 0.00041 2.08356 R10 4.10113 0.00161 0.00000 0.02352 0.02343 4.12456 R11 2.07983 -0.00059 0.00000 -0.00133 -0.00133 2.07851 R12 2.12290 -0.00053 0.00000 -0.00116 -0.00116 2.12174 R13 2.12849 -0.00027 0.00000 0.00063 0.00063 2.12912 R14 2.86903 0.00125 0.00000 0.00441 0.00439 2.87342 R15 2.12895 -0.00101 0.00000 -0.00346 -0.00346 2.12549 R16 2.12551 -0.00013 0.00000 0.00038 0.00038 2.12588 R17 2.06099 0.00097 0.00000 0.00288 0.00288 2.06387 R18 2.67801 -0.00102 0.00000 -0.01040 -0.01036 2.66765 R19 2.82633 -0.00573 0.00000 -0.01714 -0.01709 2.80924 R20 2.06739 0.00019 0.00000 -0.00078 -0.00078 2.06661 R21 2.80557 0.00155 0.00000 0.00915 0.00915 2.81472 R22 2.30741 -0.00186 0.00000 -0.00069 -0.00069 2.30672 R23 2.66903 -0.00376 0.00000 -0.00602 -0.00611 2.66292 R24 2.30730 -0.00147 0.00000 -0.00075 -0.00075 2.30655 R25 2.66080 0.00147 0.00000 0.00630 0.00625 2.66705 A1 2.06210 -0.00367 0.00000 -0.00677 -0.00699 2.05510 A2 2.11350 0.00222 0.00000 -0.00136 -0.00158 2.11193 A3 2.08610 0.00154 0.00000 0.01560 0.01544 2.10154 A4 2.04615 0.00053 0.00000 0.01504 0.01465 2.06080 A5 2.11712 0.00046 0.00000 -0.00501 -0.00521 2.11191 A6 1.62933 -0.00145 0.00000 -0.00295 -0.00262 1.62671 A7 2.02581 -0.00071 0.00000 0.00163 0.00181 2.02762 A8 1.78108 0.00051 0.00000 -0.00354 -0.00380 1.77728 A9 1.71174 0.00039 0.00000 -0.01906 -0.01913 1.69262 A10 2.11801 0.00104 0.00000 -0.01176 -0.01232 2.10569 A11 2.10688 -0.00213 0.00000 -0.00600 -0.00596 2.10091 A12 1.59446 0.00122 0.00000 0.00626 0.00662 1.60107 A13 2.00482 0.00090 0.00000 0.01094 0.01126 2.01607 A14 1.69492 -0.00113 0.00000 0.02164 0.02132 1.71624 A15 1.73278 0.00039 0.00000 -0.00916 -0.00922 1.72356 A16 2.06394 0.00134 0.00000 0.00286 0.00252 2.06646 A17 2.08504 0.00056 0.00000 0.01306 0.01316 2.09820 A18 2.11473 -0.00180 0.00000 -0.01122 -0.01123 2.10350 A19 1.92828 0.00060 0.00000 0.00362 0.00410 1.93238 A20 1.85979 0.00035 0.00000 0.00074 0.00110 1.86089 A21 1.96942 -0.00093 0.00000 0.00354 0.00212 1.97154 A22 1.87118 -0.00024 0.00000 -0.00384 -0.00405 1.86713 A23 1.92078 0.00034 0.00000 0.00378 0.00411 1.92489 A24 1.91084 -0.00011 0.00000 -0.00855 -0.00809 1.90275 A25 1.96780 0.00178 0.00000 0.01353 0.01204 1.97984 A26 1.91068 0.00043 0.00000 0.00597 0.00635 1.91703 A27 1.90430 -0.00064 0.00000 -0.01316 -0.01263 1.89167 A28 1.91622 -0.00158 0.00000 -0.00383 -0.00358 1.91264 A29 1.91943 -0.00032 0.00000 -0.00809 -0.00751 1.91192 A30 1.84109 0.00023 0.00000 0.00497 0.00475 1.84584 A31 1.59174 -0.00046 0.00000 -0.00575 -0.00592 1.58582 A32 1.84183 0.00077 0.00000 0.01027 0.01012 1.85195 A33 1.78753 -0.00099 0.00000 -0.04945 -0.04942 1.73811 A34 2.18091 0.00086 0.00000 0.01444 0.01447 2.19539 A35 2.10901 -0.00114 0.00000 -0.00506 -0.00599 2.10302 A36 1.85592 0.00059 0.00000 0.01331 0.01320 1.86912 A37 1.90286 0.00075 0.00000 -0.00753 -0.00797 1.89489 A38 1.50694 0.00164 0.00000 0.04324 0.04319 1.55014 A39 1.79233 -0.00127 0.00000 -0.02688 -0.02696 1.76538 A40 2.17851 0.00011 0.00000 0.01069 0.01065 2.18917 A41 1.87147 -0.00046 0.00000 -0.00637 -0.00674 1.86473 A42 2.10932 -0.00033 0.00000 -0.01141 -0.01112 2.09821 A43 2.34253 0.00305 0.00000 0.01142 0.01121 2.35374 A44 1.90152 -0.00055 0.00000 0.00151 0.00120 1.90272 A45 2.03746 -0.00245 0.00000 -0.01071 -0.01093 2.02653 A46 2.35923 -0.00207 0.00000 0.00160 0.00145 2.36069 A47 1.90586 0.00058 0.00000 -0.00396 -0.00408 1.90178 A48 2.01749 0.00153 0.00000 0.00336 0.00321 2.02070 A49 1.88411 -0.00008 0.00000 0.00052 0.00035 1.88446 D1 -0.63266 -0.00022 0.00000 0.00481 0.00509 -0.62757 D2 2.97918 -0.00068 0.00000 -0.02317 -0.02291 2.95627 D3 1.20668 -0.00032 0.00000 0.00219 0.00224 1.20892 D4 2.73124 -0.00085 0.00000 -0.03526 -0.03508 2.69616 D5 0.05990 -0.00132 0.00000 -0.06325 -0.06308 -0.00318 D6 -1.71260 -0.00095 0.00000 -0.03788 -0.03793 -1.75053 D7 -0.04524 -0.00017 0.00000 0.00601 0.00592 -0.03932 D8 -2.97863 -0.00051 0.00000 -0.01741 -0.01789 -2.99652 D9 2.87763 0.00056 0.00000 0.04327 0.04363 2.92126 D10 -0.05575 0.00022 0.00000 0.01985 0.01982 -0.03593 D11 2.96418 -0.00091 0.00000 -0.05412 -0.05418 2.90999 D12 -1.29197 -0.00069 0.00000 -0.05639 -0.05625 -1.34822 D13 0.80564 -0.00114 0.00000 -0.06438 -0.06427 0.74137 D14 -0.62302 -0.00018 0.00000 -0.02966 -0.02965 -0.65268 D15 1.40402 0.00004 0.00000 -0.03193 -0.03173 1.37229 D16 -2.78156 -0.00040 0.00000 -0.03991 -0.03974 -2.82130 D17 1.21530 0.00032 0.00000 -0.05335 -0.05347 1.16182 D18 -3.04085 0.00054 0.00000 -0.05562 -0.05554 -3.09639 D19 -0.94324 0.00010 0.00000 -0.06360 -0.06356 -1.00679 D20 -0.93194 -0.00047 0.00000 -0.02058 -0.02065 -0.95259 D21 1.26149 0.00040 0.00000 0.00597 0.00615 1.26764 D22 -2.91293 0.00035 0.00000 0.00234 0.00222 -2.91071 D23 1.14096 -0.00023 0.00000 -0.00642 -0.00685 1.13411 D24 -2.94880 0.00064 0.00000 0.02013 0.01995 -2.92885 D25 -0.84003 0.00060 0.00000 0.01650 0.01602 -0.82401 D26 -3.06603 -0.00070 0.00000 -0.01183 -0.01196 -3.07798 D27 -0.87260 0.00016 0.00000 0.01472 0.01485 -0.85775 D28 1.23616 0.00012 0.00000 0.01109 0.01092 1.24708 D29 0.54192 0.00029 0.00000 0.03034 0.02987 0.57179 D30 -2.81158 0.00094 0.00000 0.05723 0.05680 -2.75478 D31 -2.96288 -0.00016 0.00000 0.01019 0.01005 -2.95283 D32 -0.03319 0.00049 0.00000 0.03709 0.03698 0.00378 D33 -1.18899 0.00073 0.00000 0.00241 0.00241 -1.18659 D34 1.74069 0.00138 0.00000 0.02930 0.02933 1.77003 D35 -0.32169 -0.00192 0.00000 -0.08616 -0.08624 -0.40793 D36 -2.46017 -0.00143 0.00000 -0.09484 -0.09471 -2.55488 D37 1.81631 -0.00159 0.00000 -0.09678 -0.09684 1.71947 D38 -3.11993 -0.00090 0.00000 -0.06412 -0.06425 3.09901 D39 1.02478 -0.00041 0.00000 -0.07281 -0.07272 0.95206 D40 -0.98193 -0.00056 0.00000 -0.07474 -0.07484 -1.05677 D41 1.35323 -0.00099 0.00000 -0.06741 -0.06771 1.28552 D42 -0.78525 -0.00049 0.00000 -0.07610 -0.07618 -0.86143 D43 -2.79196 -0.00065 0.00000 -0.07803 -0.07830 -2.87026 D44 -1.07845 0.00095 0.00000 -0.03093 -0.03083 -1.10928 D45 1.13662 0.00188 0.00000 -0.01524 -0.01516 1.12146 D46 3.07580 0.00241 0.00000 -0.01609 -0.01631 3.05950 D47 3.07834 -0.00019 0.00000 -0.02230 -0.02192 3.05642 D48 -0.98976 0.00074 0.00000 -0.00661 -0.00626 -0.99603 D49 0.94941 0.00128 0.00000 -0.00747 -0.00740 0.94201 D50 1.04102 -0.00093 0.00000 -0.03693 -0.03675 1.00426 D51 -3.02709 0.00000 0.00000 -0.02124 -0.02109 -3.04818 D52 -1.08791 0.00053 0.00000 -0.02210 -0.02223 -1.11015 D53 -0.31692 0.00076 0.00000 0.09544 0.09559 -0.22133 D54 1.81845 0.00140 0.00000 0.10970 0.10958 1.92804 D55 -2.44640 0.00059 0.00000 0.10886 0.10899 -2.33741 D56 -2.47960 0.00039 0.00000 0.08532 0.08555 -2.39405 D57 -0.34422 0.00103 0.00000 0.09957 0.09954 -0.24468 D58 1.67410 0.00022 0.00000 0.09873 0.09895 1.77306 D59 1.75113 0.00055 0.00000 0.09287 0.09288 1.84402 D60 -2.39668 0.00119 0.00000 0.10713 0.10688 -2.28980 D61 -0.37835 0.00037 0.00000 0.10629 0.10629 -0.27206 D62 -0.12685 0.00162 0.00000 0.02639 0.02636 -0.10049 D63 -1.85593 -0.00114 0.00000 -0.02912 -0.02925 -1.88517 D64 1.80180 0.00028 0.00000 -0.01117 -0.01124 1.79055 D65 1.66655 0.00200 0.00000 0.03332 0.03323 1.69978 D66 -0.06252 -0.00075 0.00000 -0.02219 -0.02238 -0.08490 D67 -2.68798 0.00066 0.00000 -0.00424 -0.00438 -2.69236 D68 -2.01707 0.00218 0.00000 0.07210 0.07223 -1.94485 D69 2.53704 -0.00057 0.00000 0.01659 0.01662 2.55366 D70 -0.08842 0.00084 0.00000 0.03454 0.03462 -0.05380 D71 1.21587 0.00007 0.00000 0.02460 0.02489 1.24076 D72 -1.88530 -0.00131 0.00000 -0.00893 -0.00862 -1.89392 D73 -0.51200 0.00162 0.00000 0.06476 0.06455 -0.44745 D74 2.67003 0.00024 0.00000 0.03124 0.03103 2.70106 D75 -3.13873 0.00073 0.00000 0.02091 0.02076 -3.11797 D76 0.04330 -0.00066 0.00000 -0.01261 -0.01276 0.03054 D77 -0.96514 -0.00167 0.00000 -0.11221 -0.11231 -1.07745 D78 2.11013 -0.00065 0.00000 -0.06880 -0.06879 2.04134 D79 -2.96905 -0.00176 0.00000 -0.08931 -0.08938 -3.05843 D80 0.10623 -0.00074 0.00000 -0.04590 -0.04586 0.06037 D81 0.66405 -0.00058 0.00000 -0.08001 -0.08017 0.58389 D82 -2.54385 0.00044 0.00000 -0.03659 -0.03665 -2.58051 D83 -0.07846 0.00030 0.00000 0.03719 0.03728 -0.04118 D84 3.00993 0.00134 0.00000 0.07289 0.07248 3.08241 D85 0.02291 0.00029 0.00000 -0.01531 -0.01541 0.00750 D86 -3.08708 -0.00071 0.00000 -0.04151 -0.04160 -3.12868 Item Value Threshold Converged? Maximum Force 0.025085 0.000450 NO RMS Force 0.002392 0.000300 NO Maximum Displacement 0.185717 0.001800 NO RMS Displacement 0.041262 0.001200 NO Predicted change in Energy=-3.054128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196689 0.693299 -0.790223 2 6 0 -1.303338 1.376032 0.042521 3 6 0 -1.295882 -1.335074 0.116636 4 6 0 -2.205324 -0.702579 -0.729566 5 1 0 -2.744205 1.219041 -1.585174 6 1 0 -2.788581 -1.284724 -1.458052 7 6 0 -1.042693 0.817464 1.399098 8 1 0 -0.146606 1.307856 1.865113 9 1 0 -1.932963 1.086685 2.034984 10 6 0 -0.874708 -0.693771 1.396106 11 1 0 0.196411 -0.954516 1.619276 12 1 0 -1.478835 -1.141254 2.232972 13 1 0 -1.149259 -2.426471 0.061681 14 1 0 -1.125256 2.456070 -0.080685 15 6 0 0.390542 -0.710702 -1.120287 16 1 0 0.015531 -1.301549 -1.958778 17 6 0 0.424488 0.698973 -1.053586 18 1 0 0.148334 1.378855 -1.864430 19 6 0 1.521767 1.060198 -0.113339 20 8 0 1.938972 2.103868 0.362800 21 6 0 1.511210 -1.214826 -0.283684 22 8 0 1.956306 -2.316159 -0.003056 23 8 0 2.175146 -0.116620 0.303694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399165 0.000000 3 C 2.397528 2.712129 0.000000 4 C 1.397223 2.393809 1.393983 0.000000 5 H 1.099148 2.179480 3.393715 2.171425 0.000000 6 H 2.170002 3.396659 2.170329 1.099897 2.507384 7 C 2.477952 1.490045 2.518379 2.862420 3.458653 8 H 3.410473 2.159750 3.370918 3.874601 4.319710 9 H 2.864629 2.109516 3.154497 3.304298 3.712301 10 C 2.907169 2.509980 1.491878 2.507807 4.005234 11 H 3.774640 3.188551 2.151672 3.368807 4.862106 12 H 3.608408 3.341497 2.133054 3.081696 4.663732 13 H 3.399385 3.805672 1.102573 2.170979 4.306477 14 H 2.181461 1.101533 3.800108 3.400685 2.532730 15 C 2.962081 2.928449 2.182624 2.625119 3.710346 16 H 3.199822 3.593613 2.455253 2.608049 3.756208 17 C 2.634381 2.155283 2.909715 2.997541 3.254792 18 H 2.668903 2.396628 3.657293 3.340657 2.910379 19 C 3.797328 2.846974 3.705315 4.168731 4.515534 20 O 4.519165 3.338398 4.727705 5.122948 5.148753 21 C 4.200718 3.839354 2.838042 3.778072 5.072094 22 O 5.188818 4.925407 3.399056 4.522236 6.090611 23 O 4.578817 3.794216 3.683430 4.538666 5.436159 6 7 8 9 10 6 H 0.000000 7 C 3.953559 0.000000 8 H 4.974428 1.122777 0.000000 9 H 4.307780 1.126681 1.807994 0.000000 10 C 3.486883 1.520546 2.180966 2.167508 0.000000 11 H 4.299903 2.173424 2.301396 2.978850 1.124762 12 H 3.919142 2.173049 2.812169 2.282354 1.124970 13 H 2.510090 3.510436 4.266484 4.104922 2.204159 14 H 4.319414 2.209435 2.462170 2.646444 3.487863 15 C 3.248140 3.276699 3.643586 4.311034 2.816625 16 H 2.848518 4.109183 4.632216 5.044841 3.523799 17 C 3.797692 2.860475 3.035736 3.904761 3.103004 18 H 3.985633 3.519136 3.741861 4.429740 3.996684 19 C 5.087830 2.987112 2.599822 4.068310 3.331354 20 O 6.094901 3.408676 2.690765 4.338518 4.100158 21 C 4.457828 3.672108 3.705348 4.747157 2.964084 22 O 5.069007 4.558468 4.587568 5.555121 3.550273 23 O 5.395072 3.525183 3.139696 4.617561 3.290604 11 12 13 14 15 11 H 0.000000 12 H 1.793863 0.000000 13 H 2.530531 2.544584 0.000000 14 H 4.033456 4.291709 4.884676 0.000000 15 C 2.757234 3.863198 2.590734 3.661538 0.000000 16 H 3.599391 4.453043 2.589293 4.352968 1.092154 17 C 3.151228 4.220254 3.672725 2.536854 1.411660 18 H 4.193225 5.078123 4.458044 2.442165 2.231291 19 C 2.969443 4.399452 4.395665 2.992700 2.330171 20 O 3.737507 5.070480 5.491067 3.116122 3.538218 21 C 2.327598 3.908880 2.943715 4.524117 1.486588 22 O 2.753773 4.263851 3.108198 5.681216 2.505457 23 O 2.519567 4.257179 4.055324 4.202277 2.359124 16 17 18 19 20 16 H 0.000000 17 C 2.233542 0.000000 18 H 2.685350 1.093603 0.000000 19 C 3.354436 1.489486 2.248150 0.000000 20 O 4.548210 2.504703 2.948318 1.220662 0.000000 21 C 2.247335 2.331596 3.329169 2.281416 3.408027 22 O 2.936134 3.541342 4.515152 3.405990 4.435176 23 O 3.344663 2.360552 3.323428 1.409156 2.233795 21 22 23 21 C 0.000000 22 O 1.220572 0.000000 23 O 1.411340 2.231582 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.355232 -0.410820 -0.760588 2 6 0 1.511777 -1.257486 -0.032987 3 6 0 1.228209 1.418820 0.302605 4 6 0 2.220984 0.966108 -0.564943 5 1 0 2.975817 -0.798328 -1.580856 6 1 0 2.763218 1.672436 -1.210587 7 6 0 1.156931 -0.865647 1.360132 8 1 0 0.301909 -1.485428 1.741494 9 1 0 2.051108 -1.108857 2.000997 10 6 0 0.837221 0.614613 1.496791 11 1 0 -0.260764 0.745782 1.702488 12 1 0 1.368598 1.032982 2.395770 13 1 0 0.973677 2.490658 0.347812 14 1 0 1.447400 -2.331979 -0.266860 15 6 0 -0.350033 0.759568 -1.053266 16 1 0 -0.012594 1.465171 -1.815538 17 6 0 -0.243242 -0.646241 -1.124560 18 1 0 0.123523 -1.211301 -1.986046 19 6 0 -1.325095 -1.205247 -0.266846 20 8 0 -1.648259 -2.327081 0.089623 21 6 0 -1.539613 1.065489 -0.215856 22 8 0 -2.101663 2.084411 0.152511 23 8 0 -2.105843 -0.145589 0.236419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242932 0.8754790 0.6729568 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 470.3050390837 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999723 0.009696 0.001213 0.021407 Ang= 2.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490053728252E-01 A.U. after 15 cycles NFock= 14 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 0.002903859 -0.000183545 0.000479163 2 6 -0.001808197 -0.001690742 -0.002015366 3 6 0.001746387 0.000698904 0.001226487 4 6 -0.000252112 0.001453315 -0.000810524 5 1 -0.000485526 0.000189046 0.000613698 6 1 -0.000324202 -0.000031943 0.000362385 7 6 -0.000010558 -0.000163872 -0.000458084 8 1 0.000524947 -0.000363350 -0.000863096 9 1 0.000742213 0.000458350 0.000909143 10 6 0.000397059 -0.001087242 -0.000330817 11 1 -0.000417973 -0.000609011 0.001269959 12 1 -0.001194121 0.000375613 -0.000633475 13 1 0.000527713 0.000324040 -0.000605871 14 1 -0.000549765 0.000077884 -0.000171053 15 6 -0.000194051 -0.000572570 -0.000052584 16 1 0.000037421 -0.000292004 0.000108935 17 6 -0.000983759 0.001022358 0.000345493 18 1 -0.000123181 0.000143965 0.000350212 19 6 -0.000578494 -0.000171511 0.000757254 20 8 0.000648987 -0.000154450 -0.001069442 21 6 0.000563456 0.000413033 0.001019454 22 8 -0.000405705 0.000018227 -0.000882178 23 8 -0.000764398 0.000145504 0.000450307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002903859 RMS 0.000815164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002541260 RMS 0.000389109 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 15 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 --- -0.04118 -0.00097 0.00394 0.00890 0.01143 Eigenvalues --- 0.01390 0.01459 0.01592 0.01939 0.02457 Eigenvalues --- 0.02599 0.02721 0.02805 0.03364 0.03422 Eigenvalues --- 0.03534 0.03712 0.03854 0.03874 0.03918 Eigenvalues --- 0.04120 0.04811 0.05075 0.05865 0.06407 Eigenvalues --- 0.06480 0.06837 0.07061 0.07650 0.08057 Eigenvalues --- 0.08807 0.08998 0.10055 0.10314 0.10402 Eigenvalues --- 0.11732 0.12163 0.13150 0.18424 0.27313 Eigenvalues --- 0.27951 0.28807 0.31029 0.32123 0.32188 Eigenvalues --- 0.32244 0.32434 0.33170 0.33373 0.34758 Eigenvalues --- 0.35521 0.36389 0.36755 0.37354 0.37737 Eigenvalues --- 0.38883 0.42086 0.45472 0.60841 0.67816 Eigenvalues --- 1.13649 1.13673 1.24627 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D73 D67 1 -0.55847 -0.52664 -0.15648 -0.15500 0.14532 D29 D81 D35 D1 D13 1 0.14123 0.13952 -0.13414 -0.13148 0.12674 RFO step: Lambda0=2.868560408D-05 Lambda=-3.28967589D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08054841 RMS(Int)= 0.00649073 Iteration 2 RMS(Cart)= 0.00628293 RMS(Int)= 0.00091391 Iteration 3 RMS(Cart)= 0.00005209 RMS(Int)= 0.00091231 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64404 -0.00254 0.00000 -0.04691 -0.04687 2.59717 R2 2.64037 -0.00099 0.00000 0.00161 0.00219 2.64255 R3 2.07709 -0.00011 0.00000 0.00210 0.00210 2.07919 R4 2.81578 0.00037 0.00000 0.00884 0.00859 2.82437 R5 2.08160 0.00001 0.00000 0.00349 0.00349 2.08508 R6 4.07289 -0.00123 0.00000 0.00310 0.00277 4.07567 R7 2.63425 0.00070 0.00000 -0.00689 -0.00638 2.62786 R8 2.81924 -0.00101 0.00000 -0.01951 -0.01921 2.80003 R9 2.08356 -0.00022 0.00000 -0.00127 -0.00127 2.08229 R10 4.12456 -0.00101 0.00000 -0.01328 -0.01334 4.11123 R11 2.07851 -0.00005 0.00000 -0.00067 -0.00067 2.07784 R12 2.12174 -0.00010 0.00000 0.00186 0.00186 2.12360 R13 2.12912 0.00004 0.00000 -0.00112 -0.00112 2.12800 R14 2.87342 0.00005 0.00000 0.00557 0.00563 2.87904 R15 2.12549 0.00000 0.00000 -0.00050 -0.00050 2.12499 R16 2.12588 0.00002 0.00000 0.00317 0.00317 2.12906 R17 2.06387 0.00006 0.00000 -0.00138 -0.00138 2.06249 R18 2.66765 0.00009 0.00000 -0.00642 -0.00681 2.66084 R19 2.80924 -0.00032 0.00000 0.00953 0.00982 2.81906 R20 2.06661 -0.00014 0.00000 -0.00220 -0.00220 2.06441 R21 2.81472 -0.00017 0.00000 -0.00766 -0.00780 2.80692 R22 2.30672 -0.00033 0.00000 -0.00056 -0.00056 2.30615 R23 2.66292 -0.00005 0.00000 0.01006 0.00973 2.67264 R24 2.30655 -0.00037 0.00000 0.00035 0.00035 2.30689 R25 2.66705 -0.00012 0.00000 -0.01289 -0.01295 2.65409 A1 2.05510 0.00031 0.00000 0.01267 0.01123 2.06633 A2 2.11193 -0.00030 0.00000 -0.00158 -0.00099 2.11094 A3 2.10154 0.00006 0.00000 -0.00810 -0.00744 2.09411 A4 2.06080 0.00011 0.00000 0.02610 0.02428 2.08508 A5 2.11191 -0.00021 0.00000 -0.01059 -0.01034 2.10157 A6 1.62671 0.00010 0.00000 0.00232 0.00336 1.63007 A7 2.02762 0.00011 0.00000 -0.00870 -0.00716 2.02046 A8 1.77728 -0.00016 0.00000 -0.04478 -0.04537 1.73192 A9 1.69262 0.00001 0.00000 0.02545 0.02514 1.71776 A10 2.10569 0.00004 0.00000 0.00020 -0.00153 2.10416 A11 2.10091 0.00010 0.00000 -0.00292 -0.00278 2.09814 A12 1.60107 -0.00045 0.00000 -0.00218 -0.00155 1.59952 A13 2.01607 -0.00014 0.00000 0.00411 0.00565 2.02173 A14 1.71624 0.00055 0.00000 0.03083 0.03033 1.74656 A15 1.72356 -0.00009 0.00000 -0.03265 -0.03292 1.69064 A16 2.06646 0.00000 0.00000 -0.00664 -0.00759 2.05887 A17 2.09820 0.00001 0.00000 -0.00207 -0.00170 2.09650 A18 2.10350 0.00003 0.00000 0.01149 0.01195 2.11546 A19 1.93238 0.00002 0.00000 -0.01193 -0.01020 1.92218 A20 1.86089 -0.00008 0.00000 0.00987 0.01138 1.87227 A21 1.97154 0.00029 0.00000 0.02065 0.01503 1.98657 A22 1.86713 -0.00001 0.00000 -0.01235 -0.01315 1.85398 A23 1.92489 -0.00016 0.00000 -0.01009 -0.00787 1.91701 A24 1.90275 -0.00008 0.00000 0.00303 0.00383 1.90658 A25 1.97984 -0.00059 0.00000 -0.00432 -0.00942 1.97042 A26 1.91703 0.00020 0.00000 0.01103 0.01269 1.92972 A27 1.89167 0.00015 0.00000 -0.01695 -0.01567 1.87599 A28 1.91264 0.00034 0.00000 0.01129 0.01317 1.92580 A29 1.91192 0.00004 0.00000 -0.00602 -0.00515 1.90677 A30 1.84584 -0.00011 0.00000 0.00524 0.00457 1.85042 A31 1.58582 0.00013 0.00000 -0.02025 -0.01986 1.56596 A32 1.85195 -0.00009 0.00000 0.01482 0.01402 1.86598 A33 1.73811 -0.00014 0.00000 -0.00888 -0.00843 1.72968 A34 2.19539 -0.00010 0.00000 0.00124 0.00200 2.19738 A35 2.10302 -0.00001 0.00000 0.01103 0.01079 2.11381 A36 1.86912 0.00015 0.00000 -0.00400 -0.00461 1.86451 A37 1.89489 -0.00007 0.00000 -0.01217 -0.01293 1.88196 A38 1.55014 -0.00010 0.00000 -0.02445 -0.02406 1.52608 A39 1.76538 0.00036 0.00000 0.00504 0.00572 1.77109 A40 2.18917 0.00010 0.00000 0.01093 0.01138 2.20055 A41 1.86473 -0.00019 0.00000 0.00517 0.00426 1.86899 A42 2.09821 0.00001 0.00000 0.00198 0.00176 2.09996 A43 2.35374 -0.00006 0.00000 0.01106 0.01132 2.36507 A44 1.90272 0.00010 0.00000 0.00228 0.00114 1.90386 A45 2.02653 -0.00004 0.00000 -0.01265 -0.01238 2.01415 A46 2.36069 -0.00088 0.00000 -0.04222 -0.04207 2.31862 A47 1.90178 -0.00003 0.00000 0.00479 0.00449 1.90627 A48 2.02070 0.00091 0.00000 0.03740 0.03754 2.05824 A49 1.88446 -0.00002 0.00000 -0.00320 -0.00445 1.88001 D1 -0.62757 0.00020 0.00000 0.02850 0.02912 -0.59846 D2 2.95627 0.00014 0.00000 0.01323 0.01314 2.96940 D3 1.20892 0.00010 0.00000 -0.01645 -0.01670 1.19222 D4 2.69616 -0.00020 0.00000 0.01086 0.01154 2.70770 D5 -0.00318 -0.00026 0.00000 -0.00440 -0.00444 -0.00763 D6 -1.75053 -0.00030 0.00000 -0.03408 -0.03428 -1.78481 D7 -0.03932 0.00010 0.00000 0.04113 0.04146 0.00214 D8 -2.99652 -0.00016 0.00000 0.02302 0.02332 -2.97320 D9 2.92126 0.00046 0.00000 0.05935 0.05954 2.98080 D10 -0.03593 0.00019 0.00000 0.04124 0.04140 0.00547 D11 2.90999 -0.00025 0.00000 -0.15522 -0.15623 2.75376 D12 -1.34822 -0.00030 0.00000 -0.17046 -0.17073 -1.51895 D13 0.74137 -0.00027 0.00000 -0.14813 -0.14910 0.59227 D14 -0.65268 -0.00027 0.00000 -0.14171 -0.14225 -0.79493 D15 1.37229 -0.00031 0.00000 -0.15696 -0.15675 1.21554 D16 -2.82130 -0.00029 0.00000 -0.13463 -0.13513 -2.95642 D17 1.16182 -0.00031 0.00000 -0.14004 -0.14032 1.02150 D18 -3.09639 -0.00035 0.00000 -0.15528 -0.15482 3.03197 D19 -1.00679 -0.00033 0.00000 -0.13296 -0.13320 -1.13999 D20 -0.95259 -0.00014 0.00000 -0.03507 -0.03562 -0.98821 D21 1.26764 -0.00008 0.00000 -0.03598 -0.03544 1.23220 D22 -2.91071 -0.00006 0.00000 -0.03879 -0.03831 -2.94902 D23 1.13411 -0.00002 0.00000 -0.01555 -0.01763 1.11648 D24 -2.92885 0.00003 0.00000 -0.01647 -0.01745 -2.94630 D25 -0.82401 0.00005 0.00000 -0.01927 -0.02032 -0.84433 D26 -3.07798 0.00006 0.00000 -0.02831 -0.02952 -3.10750 D27 -0.85775 0.00011 0.00000 -0.02923 -0.02933 -0.88709 D28 1.24708 0.00013 0.00000 -0.03203 -0.03221 1.21488 D29 0.57179 0.00017 0.00000 0.01618 0.01593 0.58772 D30 -2.75478 0.00043 0.00000 0.03285 0.03275 -2.72203 D31 -2.95283 0.00015 0.00000 0.02127 0.02125 -2.93158 D32 0.00378 0.00041 0.00000 0.03794 0.03808 0.04186 D33 -1.18659 -0.00021 0.00000 -0.01863 -0.01843 -1.20501 D34 1.77003 0.00005 0.00000 -0.00196 -0.00161 1.76842 D35 -0.40793 -0.00014 0.00000 -0.13364 -0.13312 -0.54105 D36 -2.55488 -0.00031 0.00000 -0.15356 -0.15313 -2.70801 D37 1.71947 -0.00038 0.00000 -0.15632 -0.15655 1.56293 D38 3.09901 -0.00017 0.00000 -0.13706 -0.13654 2.96247 D39 0.95206 -0.00034 0.00000 -0.15699 -0.15654 0.79551 D40 -1.05677 -0.00041 0.00000 -0.15975 -0.15996 -1.21673 D41 1.28552 -0.00032 0.00000 -0.11721 -0.11659 1.16893 D42 -0.86143 -0.00049 0.00000 -0.13713 -0.13660 -0.99802 D43 -2.87026 -0.00055 0.00000 -0.13989 -0.14002 -3.01027 D44 -1.10928 -0.00023 0.00000 -0.03490 -0.03519 -1.14447 D45 1.12146 -0.00031 0.00000 -0.03760 -0.03727 1.08419 D46 3.05950 -0.00023 0.00000 -0.04092 -0.04140 3.01809 D47 3.05642 -0.00026 0.00000 -0.03853 -0.03735 3.01907 D48 -0.99603 -0.00034 0.00000 -0.04123 -0.03943 -1.03545 D49 0.94201 -0.00025 0.00000 -0.04455 -0.04356 0.89845 D50 1.00426 -0.00022 0.00000 -0.04250 -0.04212 0.96214 D51 -3.04818 -0.00031 0.00000 -0.04520 -0.04420 -3.09238 D52 -1.11015 -0.00022 0.00000 -0.04852 -0.04833 -1.15848 D53 -0.22133 0.00053 0.00000 0.18888 0.18868 -0.03265 D54 1.92804 0.00063 0.00000 0.20864 0.20841 2.13645 D55 -2.33741 0.00071 0.00000 0.21792 0.21844 -2.11897 D56 -2.39405 0.00041 0.00000 0.19704 0.19711 -2.19694 D57 -0.24468 0.00051 0.00000 0.21680 0.21684 -0.02784 D58 1.77306 0.00059 0.00000 0.22608 0.22687 1.99993 D59 1.84402 0.00056 0.00000 0.21605 0.21527 2.05929 D60 -2.28980 0.00066 0.00000 0.23581 0.23500 -2.05480 D61 -0.27206 0.00074 0.00000 0.24509 0.24503 -0.02703 D62 -0.10049 -0.00025 0.00000 0.04284 0.04279 -0.05770 D63 -1.88517 -0.00012 0.00000 0.07952 0.07949 -1.80568 D64 1.79055 0.00005 0.00000 0.04569 0.04563 1.83618 D65 1.69978 -0.00020 0.00000 0.02871 0.02886 1.72863 D66 -0.08490 -0.00007 0.00000 0.06539 0.06556 -0.01935 D67 -2.69236 0.00010 0.00000 0.03156 0.03169 -2.66067 D68 -1.94485 -0.00011 0.00000 0.04835 0.04842 -1.89643 D69 2.55366 0.00002 0.00000 0.08503 0.08512 2.63877 D70 -0.05380 0.00019 0.00000 0.05120 0.05125 -0.00254 D71 1.24076 0.00023 0.00000 -0.01728 -0.01662 1.22414 D72 -1.89392 0.00008 0.00000 -0.01251 -0.01159 -1.90551 D73 -0.44745 0.00017 0.00000 0.00951 0.00968 -0.43777 D74 2.70106 0.00002 0.00000 0.01428 0.01471 2.71577 D75 -3.11797 0.00012 0.00000 -0.00582 -0.00601 -3.12398 D76 0.03054 -0.00003 0.00000 -0.00105 -0.00098 0.02956 D77 -1.07745 -0.00057 0.00000 -0.13516 -0.13594 -1.21339 D78 2.04134 -0.00027 0.00000 -0.09495 -0.09579 1.94556 D79 -3.05843 -0.00058 0.00000 -0.12565 -0.12556 3.09920 D80 0.06037 -0.00028 0.00000 -0.08544 -0.08540 -0.02504 D81 0.58389 -0.00046 0.00000 -0.16057 -0.16055 0.42333 D82 -2.58051 -0.00017 0.00000 -0.12036 -0.12040 -2.70090 D83 -0.04118 0.00025 0.00000 0.08497 0.08467 0.04349 D84 3.08241 0.00048 0.00000 0.11701 0.11614 -3.08464 D85 0.00750 -0.00014 0.00000 -0.05290 -0.05259 -0.04509 D86 -3.12868 -0.00026 0.00000 -0.04885 -0.04808 3.10642 Item Value Threshold Converged? Maximum Force 0.002541 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.364802 0.001800 NO RMS Displacement 0.081950 0.001200 NO Predicted change in Energy=-3.264606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.194368 0.689130 -0.771426 2 6 0 -1.316274 1.356476 0.048615 3 6 0 -1.291784 -1.347050 0.095926 4 6 0 -2.188006 -0.709135 -0.754742 5 1 0 -2.776305 1.227276 -1.534523 6 1 0 -2.759614 -1.272521 -1.506312 7 6 0 -0.971710 0.777718 1.382825 8 1 0 0.011547 1.188021 1.740168 9 1 0 -1.747873 1.138781 2.114455 10 6 0 -0.933959 -0.745220 1.401771 11 1 0 0.075569 -1.107009 1.740080 12 1 0 -1.671881 -1.125619 2.163419 13 1 0 -1.112018 -2.430028 0.000894 14 1 0 -1.176383 2.446316 -0.052009 15 6 0 0.404451 -0.695842 -1.100655 16 1 0 0.050657 -1.312951 -1.928431 17 6 0 0.414200 0.711744 -1.065545 18 1 0 0.085527 1.377609 -1.866809 19 6 0 1.517965 1.118002 -0.158383 20 8 0 1.998791 2.178437 0.207092 21 6 0 1.510766 -1.157681 -0.212857 22 8 0 1.929144 -2.265269 0.084552 23 8 0 2.135925 -0.041088 0.365913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374361 0.000000 3 C 2.390186 2.704051 0.000000 4 C 1.398380 2.381607 1.390606 0.000000 5 H 1.100258 2.157478 3.389590 2.168834 0.000000 6 H 2.169709 3.378262 2.174223 1.099544 2.500012 7 C 2.478616 1.494591 2.504635 2.873900 3.459709 8 H 3.379801 2.157043 3.290712 3.829074 4.300844 9 H 2.954632 2.121642 3.234475 3.441047 3.792169 10 C 2.892884 2.528700 1.481711 2.494892 3.988334 11 H 3.832283 3.296520 2.151863 3.392081 4.930020 12 H 3.489932 3.280190 2.113772 2.992576 4.520027 13 H 3.390739 3.792310 1.101902 2.165689 4.301538 14 H 2.154427 1.103379 3.798003 3.387342 2.498731 15 C 2.963174 2.914400 2.175567 2.615466 3.742169 16 H 3.222907 3.592082 2.429266 2.598798 3.820947 17 C 2.625194 2.156750 2.915138 2.981102 3.265737 18 H 2.621410 2.373677 3.629474 3.280266 2.884978 19 C 3.786974 2.851776 3.746444 4.174721 4.510705 20 O 4.556108 3.419122 4.823827 5.176144 5.171023 21 C 4.177407 3.792296 2.825862 3.765069 5.080728 22 O 5.144368 4.863236 3.349273 4.480724 6.079517 23 O 4.536320 3.737852 3.677991 4.516473 5.417602 6 7 8 9 10 6 H 0.000000 7 C 3.968274 0.000000 8 H 4.926787 1.123760 0.000000 9 H 4.466313 1.126089 1.799465 0.000000 10 C 3.473904 1.523524 2.178513 2.172518 0.000000 11 H 4.313319 2.185549 2.295923 2.916962 1.124496 12 H 3.830362 2.173075 2.892404 2.266204 1.126649 13 H 2.515167 3.495577 4.168663 4.196171 2.198349 14 H 4.295505 2.210172 2.491261 2.594189 3.515416 15 C 3.241669 3.198887 3.431267 4.281971 2.838295 16 H 2.842084 4.047290 4.440159 5.058718 3.518812 17 C 3.768909 2.814181 2.874194 3.869020 3.166690 18 H 3.904865 3.469545 3.612714 4.389631 4.028570 19 C 5.082243 2.947812 2.424601 3.978934 3.452189 20 O 6.122686 3.488301 2.698219 4.330867 4.309995 21 C 4.463447 3.529116 3.400629 4.616150 2.958687 22 O 5.049836 4.400027 4.282926 5.406340 3.498996 23 O 5.384046 3.370749 2.812875 4.419658 3.315568 11 12 13 14 15 11 H 0.000000 12 H 1.798094 0.000000 13 H 2.487068 2.586783 0.000000 14 H 4.171941 4.232300 4.877056 0.000000 15 C 2.889118 3.892305 2.553525 3.670402 0.000000 16 H 3.674372 4.443588 2.514353 4.377063 1.091424 17 C 3.360665 4.260733 3.652036 2.562411 1.408058 18 H 4.379850 5.059385 4.406873 2.455209 2.233362 19 C 3.261188 4.538691 4.419355 3.005868 2.327622 20 O 4.104022 5.312046 5.563956 3.196971 3.537458 21 C 2.424113 3.972022 2.922936 4.498381 1.491782 22 O 2.741912 4.311365 3.046770 5.644642 2.488475 23 O 2.696218 4.348174 4.048383 4.163318 2.361680 16 17 18 19 20 16 H 0.000000 17 C 2.230723 0.000000 18 H 2.691492 1.092441 0.000000 19 C 3.345982 1.485357 2.244548 0.000000 20 O 4.532712 2.506337 2.933083 1.220364 0.000000 21 C 2.258145 2.329009 3.345827 2.276346 3.397677 22 O 2.913370 3.532759 4.525185 3.416813 4.445941 23 O 3.351118 2.362237 3.346922 1.414302 2.229422 21 22 23 21 C 0.000000 22 O 1.220756 0.000000 23 O 1.404485 2.251423 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310540 -0.638024 -0.695574 2 6 0 1.414771 -1.342579 0.072585 3 6 0 1.338582 1.357832 0.190339 4 6 0 2.277725 0.758951 -0.642209 5 1 0 2.930544 -1.145049 -1.449954 6 1 0 2.866627 1.352392 -1.356366 7 6 0 1.009752 -0.806293 1.407561 8 1 0 0.021525 -1.243236 1.716311 9 1 0 1.764451 -1.173440 2.158366 10 6 0 0.943188 0.714681 1.465286 11 1 0 -0.084835 1.049486 1.774423 12 1 0 1.644856 1.087129 2.264212 13 1 0 1.142532 2.439684 0.117188 14 1 0 1.298912 -2.431568 -0.062040 15 6 0 -0.299237 0.709767 -1.086630 16 1 0 0.073908 1.355164 -1.883769 17 6 0 -0.284292 -0.698209 -1.089115 18 1 0 0.086462 -1.336276 -1.894620 19 6 0 -1.413626 -1.148114 -0.235606 20 8 0 -1.888155 -2.226298 0.083187 21 6 0 -1.446430 1.127988 -0.229628 22 8 0 -1.896064 2.219636 0.080823 23 8 0 -2.072132 -0.014625 0.295264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211756 0.8813000 0.6749780 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 470.7305361566 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998913 0.027299 0.000971 0.037781 Ang= 5.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494238185476E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 -0.014559290 -0.007583306 -0.013080565 2 6 0.009449544 0.010121350 0.018477589 3 6 -0.001057285 -0.006366944 -0.004314395 4 6 -0.002257961 -0.001170069 -0.000455910 5 1 -0.000098012 -0.000114390 -0.000641582 6 1 0.000362495 -0.000456178 0.000169736 7 6 0.001697070 0.001603325 0.000764060 8 1 0.000084894 0.000099871 -0.000089574 9 1 -0.000084936 -0.000203255 -0.000324826 10 6 -0.000110072 0.004261090 0.003372108 11 1 0.000001251 0.000526783 -0.000362848 12 1 -0.000035455 0.000307564 0.000012494 13 1 -0.000304819 -0.001138721 0.000264150 14 1 0.001128651 -0.000252240 0.000513458 15 6 0.003511692 0.003347881 0.000157528 16 1 0.000529920 -0.000904643 -0.000096058 17 6 0.001542209 -0.000211241 -0.004055137 18 1 0.001004115 0.000216453 -0.001235424 19 6 0.002840162 0.000186584 0.002606176 20 8 -0.001356867 0.000054532 -0.000321681 21 6 -0.006452640 -0.003495895 -0.002511143 22 8 0.003167693 0.002173404 0.002185326 23 8 0.000997641 -0.001001956 -0.001033481 ------------------------------------------------------------------- Cartesian Forces: Max 0.018477589 RMS 0.004216140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020866880 RMS 0.002043604 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 8 9 10 11 12 13 16 18 19 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 --- -0.04538 -0.00295 0.00219 0.00677 0.01143 Eigenvalues --- 0.01300 0.01466 0.01556 0.01844 0.02297 Eigenvalues --- 0.02637 0.02753 0.02823 0.03304 0.03449 Eigenvalues --- 0.03479 0.03725 0.03851 0.03891 0.03928 Eigenvalues --- 0.04124 0.04674 0.05079 0.05863 0.06388 Eigenvalues --- 0.06503 0.06858 0.07113 0.08087 0.08222 Eigenvalues --- 0.08812 0.09297 0.10258 0.10374 0.10732 Eigenvalues --- 0.11684 0.12788 0.13140 0.18513 0.27055 Eigenvalues --- 0.28087 0.28858 0.31108 0.32124 0.32191 Eigenvalues --- 0.32250 0.32604 0.33290 0.33436 0.34766 Eigenvalues --- 0.35810 0.36421 0.36843 0.37242 0.37658 Eigenvalues --- 0.39080 0.42475 0.47065 0.60591 0.67958 Eigenvalues --- 1.13634 1.13720 1.24709 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D73 1 0.56045 0.52332 0.16490 -0.14551 0.13767 D29 D1 D13 D81 D35 1 -0.13219 0.13053 -0.12873 -0.12709 0.12277 RFO step: Lambda0=3.012666340D-05 Lambda=-4.04017660D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06467778 RMS(Int)= 0.00327068 Iteration 2 RMS(Cart)= 0.00358606 RMS(Int)= 0.00094283 Iteration 3 RMS(Cart)= 0.00001618 RMS(Int)= 0.00094271 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00094271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59717 0.02087 0.00000 0.09064 0.08993 2.68709 R2 2.64255 0.00164 0.00000 -0.01295 -0.01413 2.62843 R3 2.07919 0.00044 0.00000 -0.00261 -0.00261 2.07658 R4 2.82437 -0.00152 0.00000 -0.02481 -0.02494 2.79943 R5 2.08508 -0.00015 0.00000 -0.00521 -0.00521 2.07987 R6 4.07567 0.00476 0.00000 0.07100 0.07043 4.14610 R7 2.62786 0.00262 0.00000 -0.00611 -0.00651 2.62136 R8 2.80003 0.00663 0.00000 0.02295 0.02350 2.82353 R9 2.08229 0.00105 0.00000 -0.00019 -0.00019 2.08211 R10 4.11123 0.00314 0.00000 -0.02751 -0.02655 4.08467 R11 2.07784 -0.00007 0.00000 0.00044 0.00044 2.07828 R12 2.12360 0.00008 0.00000 0.00104 0.00104 2.12464 R13 2.12800 -0.00022 0.00000 0.00151 0.00151 2.12951 R14 2.87904 0.00030 0.00000 -0.00263 -0.00210 2.87694 R15 2.12499 -0.00028 0.00000 -0.00063 -0.00063 2.12436 R16 2.12906 -0.00007 0.00000 0.00028 0.00028 2.12934 R17 2.06249 0.00041 0.00000 0.00412 0.00412 2.06661 R18 2.66084 0.00188 0.00000 0.01518 0.01571 2.67656 R19 2.81906 -0.00053 0.00000 -0.00909 -0.00940 2.80966 R20 2.06441 0.00074 0.00000 0.00106 0.00106 2.06548 R21 2.80692 0.00126 0.00000 0.00513 0.00534 2.81226 R22 2.30615 -0.00058 0.00000 -0.00091 -0.00091 2.30525 R23 2.67264 -0.00073 0.00000 -0.02007 -0.01983 2.65282 R24 2.30689 -0.00035 0.00000 -0.00074 -0.00074 2.30615 R25 2.65409 0.00009 0.00000 0.01696 0.01698 2.67107 A1 2.06633 -0.00261 0.00000 0.00244 0.00198 2.06831 A2 2.11094 0.00171 0.00000 -0.01160 -0.01146 2.09948 A3 2.09411 0.00084 0.00000 0.01240 0.01241 2.10651 A4 2.08508 0.00020 0.00000 -0.00303 -0.00189 2.08319 A5 2.10157 0.00055 0.00000 -0.01214 -0.01325 2.08832 A6 1.63007 -0.00059 0.00000 0.05577 0.05564 1.68571 A7 2.02046 -0.00054 0.00000 0.01262 0.01277 2.03323 A8 1.73192 -0.00003 0.00000 -0.05468 -0.05624 1.67568 A9 1.71776 0.00015 0.00000 0.00257 0.00416 1.72192 A10 2.10416 -0.00021 0.00000 0.00135 0.00166 2.10582 A11 2.09814 -0.00080 0.00000 0.03469 0.03400 2.13214 A12 1.59952 0.00233 0.00000 0.01186 0.01204 1.61156 A13 2.02173 0.00091 0.00000 -0.01599 -0.01725 2.00448 A14 1.74656 -0.00269 0.00000 -0.02929 -0.03051 1.71605 A15 1.69064 0.00051 0.00000 -0.03651 -0.03627 1.65437 A16 2.05887 0.00045 0.00000 -0.00364 -0.00383 2.05504 A17 2.09650 0.00045 0.00000 0.00895 0.00872 2.10522 A18 2.11546 -0.00092 0.00000 -0.00033 -0.00050 2.11495 A19 1.92218 0.00003 0.00000 0.00771 0.00832 1.93050 A20 1.87227 0.00028 0.00000 -0.00017 -0.00010 1.87217 A21 1.98657 -0.00074 0.00000 -0.00437 -0.00547 1.98110 A22 1.85398 -0.00001 0.00000 -0.00492 -0.00508 1.84889 A23 1.91701 0.00038 0.00000 0.00107 0.00096 1.91798 A24 1.90658 0.00010 0.00000 0.00049 0.00126 1.90784 A25 1.97042 0.00287 0.00000 0.01553 0.01520 1.98562 A26 1.92972 -0.00071 0.00000 -0.01520 -0.01542 1.91430 A27 1.87599 -0.00080 0.00000 -0.00331 -0.00293 1.87306 A28 1.92580 -0.00160 0.00000 0.00929 0.00943 1.93524 A29 1.90677 -0.00049 0.00000 -0.01371 -0.01352 1.89324 A30 1.85042 0.00062 0.00000 0.00635 0.00629 1.85670 A31 1.56596 -0.00077 0.00000 -0.05869 -0.05888 1.50708 A32 1.86598 0.00068 0.00000 0.05636 0.05557 1.92155 A33 1.72968 0.00001 0.00000 -0.00436 -0.00314 1.72654 A34 2.19738 0.00100 0.00000 0.01209 0.01434 2.21172 A35 2.11381 -0.00046 0.00000 -0.00039 -0.00037 2.11344 A36 1.86451 -0.00048 0.00000 -0.00585 -0.00829 1.85622 A37 1.88196 0.00029 0.00000 -0.06147 -0.06293 1.81903 A38 1.52608 0.00137 0.00000 -0.00432 -0.00441 1.52167 A39 1.77109 -0.00168 0.00000 0.07213 0.07333 1.84442 A40 2.20055 -0.00001 0.00000 0.00032 0.00089 2.20144 A41 1.86899 0.00001 0.00000 0.00148 0.00115 1.87013 A42 2.09996 -0.00010 0.00000 -0.00220 -0.00235 2.09761 A43 2.36507 -0.00097 0.00000 -0.06098 -0.05994 2.30512 A44 1.90386 -0.00061 0.00000 -0.00294 -0.00556 1.89830 A45 2.01415 0.00158 0.00000 0.06340 0.06432 2.07847 A46 2.31862 0.00493 0.00000 0.10029 0.10153 2.42014 A47 1.90627 0.00026 0.00000 -0.00307 -0.00611 1.90016 A48 2.05824 -0.00519 0.00000 -0.09688 -0.09556 1.96268 A49 1.88001 0.00085 0.00000 0.00315 -0.00046 1.87954 D1 -0.59846 -0.00022 0.00000 -0.00410 -0.00439 -0.60285 D2 2.96940 -0.00064 0.00000 -0.00035 -0.00127 2.96813 D3 1.19222 -0.00056 0.00000 -0.03527 -0.03734 1.15488 D4 2.70770 0.00016 0.00000 -0.02766 -0.02712 2.68057 D5 -0.00763 -0.00026 0.00000 -0.02391 -0.02400 -0.03163 D6 -1.78481 -0.00018 0.00000 -0.05883 -0.06008 -1.84489 D7 0.00214 -0.00035 0.00000 0.02185 0.02160 0.02374 D8 -2.97320 -0.00017 0.00000 -0.01127 -0.01084 -2.98404 D9 2.98080 -0.00063 0.00000 0.04285 0.04211 3.02291 D10 0.00547 -0.00046 0.00000 0.00973 0.00966 0.01513 D11 2.75376 -0.00052 0.00000 -0.02590 -0.02611 2.72766 D12 -1.51895 -0.00035 0.00000 -0.02783 -0.02788 -1.54684 D13 0.59227 -0.00050 0.00000 -0.03008 -0.02979 0.56248 D14 -0.79493 0.00014 0.00000 -0.03515 -0.03517 -0.83010 D15 1.21554 0.00030 0.00000 -0.03709 -0.03695 1.17859 D16 -2.95642 0.00015 0.00000 -0.03934 -0.03886 -2.99528 D17 1.02150 0.00014 0.00000 -0.05800 -0.05733 0.96418 D18 3.03197 0.00031 0.00000 -0.05994 -0.05911 2.97286 D19 -1.13999 0.00016 0.00000 -0.06219 -0.06101 -1.20101 D20 -0.98821 -0.00029 0.00000 0.10331 0.10109 -0.88712 D21 1.23220 0.00026 0.00000 0.09050 0.09071 1.32291 D22 -2.94902 0.00032 0.00000 0.09220 0.09361 -2.85541 D23 1.11648 -0.00022 0.00000 0.10366 0.10052 1.21699 D24 -2.94630 0.00033 0.00000 0.09085 0.09014 -2.85616 D25 -0.84433 0.00040 0.00000 0.09255 0.09304 -0.75129 D26 -3.10750 -0.00075 0.00000 0.10363 0.10116 -3.00634 D27 -0.88709 -0.00020 0.00000 0.09081 0.09079 -0.79630 D28 1.21488 -0.00014 0.00000 0.09252 0.09369 1.30857 D29 0.58772 -0.00079 0.00000 -0.02100 -0.02082 0.56690 D30 -2.72203 -0.00083 0.00000 0.01342 0.01274 -2.70929 D31 -2.93158 -0.00091 0.00000 0.03713 0.03845 -2.89313 D32 0.04186 -0.00094 0.00000 0.07155 0.07201 0.11386 D33 -1.20501 0.00097 0.00000 0.00587 0.00733 -1.19768 D34 1.76842 0.00093 0.00000 0.04029 0.04089 1.80931 D35 -0.54105 -0.00121 0.00000 -0.01672 -0.01695 -0.55801 D36 -2.70801 -0.00069 0.00000 -0.02880 -0.02870 -2.73670 D37 1.56293 -0.00061 0.00000 -0.02651 -0.02652 1.53641 D38 2.96247 -0.00076 0.00000 -0.08278 -0.08249 2.87998 D39 0.79551 -0.00024 0.00000 -0.09485 -0.09423 0.70129 D40 -1.21673 -0.00015 0.00000 -0.09256 -0.09205 -1.30879 D41 1.16893 -0.00017 0.00000 -0.02044 -0.02116 1.14777 D42 -0.99802 0.00036 0.00000 -0.03252 -0.03290 -1.03092 D43 -3.01027 0.00044 0.00000 -0.03022 -0.03072 -3.04100 D44 -1.14447 0.00026 0.00000 0.07693 0.07806 -1.06641 D45 1.08419 0.00119 0.00000 0.08043 0.08214 1.16633 D46 3.01809 0.00087 0.00000 0.08858 0.08831 3.10640 D47 3.01907 0.00033 0.00000 0.07704 0.07808 3.09715 D48 -1.03545 0.00126 0.00000 0.08054 0.08216 -0.95329 D49 0.89845 0.00094 0.00000 0.08869 0.08833 0.98678 D50 0.96214 -0.00013 0.00000 0.11009 0.11036 1.07251 D51 -3.09238 0.00080 0.00000 0.11360 0.11444 -2.97794 D52 -1.15848 0.00048 0.00000 0.12175 0.12061 -1.03787 D53 -0.03265 0.00002 0.00000 0.02628 0.02663 -0.00602 D54 2.13645 -0.00003 0.00000 0.02487 0.02497 2.16142 D55 -2.11897 -0.00048 0.00000 0.02986 0.02997 -2.08900 D56 -2.19694 0.00022 0.00000 0.01850 0.01896 -2.17798 D57 -0.02784 0.00017 0.00000 0.01710 0.01730 -0.01054 D58 1.99993 -0.00028 0.00000 0.02208 0.02229 2.02222 D59 2.05929 -0.00005 0.00000 0.02354 0.02381 2.08310 D60 -2.05480 -0.00009 0.00000 0.02214 0.02215 -2.03264 D61 -0.02703 -0.00054 0.00000 0.02712 0.02715 0.00012 D62 -0.05770 0.00193 0.00000 -0.08274 -0.08267 -0.14037 D63 -1.80568 -0.00010 0.00000 -0.02814 -0.02812 -1.83380 D64 1.83618 0.00015 0.00000 -0.02672 -0.02679 1.80939 D65 1.72863 0.00193 0.00000 -0.10907 -0.10872 1.61991 D66 -0.01935 -0.00010 0.00000 -0.05446 -0.05417 -0.07352 D67 -2.66067 0.00015 0.00000 -0.05304 -0.05284 -2.71351 D68 -1.89643 0.00184 0.00000 -0.09792 -0.09801 -1.99444 D69 2.63877 -0.00020 0.00000 -0.04332 -0.04346 2.59531 D70 -0.00254 0.00005 0.00000 -0.04190 -0.04213 -0.04468 D71 1.22414 -0.00034 0.00000 0.09799 0.09934 1.32348 D72 -1.90551 -0.00095 0.00000 0.06276 0.06298 -1.84253 D73 -0.43777 0.00067 0.00000 0.17049 0.17103 -0.26674 D74 2.71577 0.00006 0.00000 0.13527 0.13466 2.85043 D75 -3.12398 0.00027 0.00000 0.15569 0.15594 -2.96804 D76 0.02956 -0.00034 0.00000 0.12047 0.11957 0.14913 D77 -1.21339 -0.00011 0.00000 -0.12668 -0.12693 -1.34032 D78 1.94556 -0.00014 0.00000 -0.08628 -0.08750 1.85806 D79 3.09920 0.00027 0.00000 -0.08963 -0.08863 3.01057 D80 -0.02504 0.00024 0.00000 -0.04923 -0.04920 -0.07424 D81 0.42333 0.00048 0.00000 -0.08909 -0.08843 0.33491 D82 -2.70090 0.00045 0.00000 -0.04869 -0.04899 -2.74990 D83 0.04349 -0.00044 0.00000 0.12469 0.12420 0.16769 D84 -3.08464 -0.00044 0.00000 0.15727 0.15897 -2.92567 D85 -0.04509 0.00045 0.00000 -0.15108 -0.15142 -0.19650 D86 3.10642 -0.00013 0.00000 -0.18174 -0.17878 2.92764 Item Value Threshold Converged? Maximum Force 0.020867 0.000450 NO RMS Force 0.002044 0.000300 NO Maximum Displacement 0.257283 0.001800 NO RMS Displacement 0.064951 0.001200 NO Predicted change in Energy=-3.001698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.262690 0.636246 -0.789855 2 6 0 -1.357483 1.361127 0.032997 3 6 0 -1.298327 -1.353255 0.086022 4 6 0 -2.213949 -0.753602 -0.766196 5 1 0 -2.888163 1.163172 -1.523794 6 1 0 -2.790048 -1.346737 -1.491325 7 6 0 -0.973965 0.808591 1.352902 8 1 0 0.017310 1.223963 1.682925 9 1 0 -1.729485 1.178525 2.102709 10 6 0 -0.934998 -0.712957 1.386210 11 1 0 0.073287 -1.080725 1.720655 12 1 0 -1.675612 -1.072350 2.155630 13 1 0 -1.032098 -2.419303 0.004554 14 1 0 -1.263881 2.450944 -0.089077 15 6 0 0.380279 -0.658085 -1.084948 16 1 0 -0.040520 -1.243554 -1.907215 17 6 0 0.473792 0.753280 -1.011359 18 1 0 0.195441 1.459518 -1.797746 19 6 0 1.591385 1.071148 -0.081504 20 8 0 2.134940 2.122488 0.214049 21 6 0 1.484505 -1.195079 -0.246543 22 8 0 2.021618 -2.266147 -0.015000 23 8 0 2.083029 -0.127110 0.459928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421949 0.000000 3 C 2.378082 2.715544 0.000000 4 C 1.390903 2.417503 1.387163 0.000000 5 H 1.098878 2.192205 3.384005 2.168534 0.000000 6 H 2.168499 3.421743 2.171013 1.099778 2.512036 7 C 2.506377 1.481395 2.526613 2.910083 3.473508 8 H 3.414448 2.152007 3.305004 3.858428 4.327645 9 H 2.990870 2.110791 3.265400 3.492626 3.807137 10 C 2.884159 2.512271 1.494148 2.504040 3.975278 11 H 3.835028 3.295138 2.151191 3.394537 4.932718 12 H 3.455408 3.244779 2.122387 2.988055 4.472807 13 H 3.388483 3.794513 1.101804 2.182976 4.314504 14 H 2.186742 1.100620 3.808383 3.410313 2.520925 15 C 2.957643 2.889088 2.161516 2.615481 3.767263 16 H 3.117720 3.504736 2.359472 2.503152 3.748121 17 C 2.747926 2.194020 2.963468 3.091076 3.425397 18 H 2.781371 2.402680 3.700219 3.430328 3.109900 19 C 3.942688 2.965302 3.775743 4.275404 4.706911 20 O 4.749304 3.579031 4.887177 5.305243 5.401106 21 C 4.205997 3.832652 2.807093 3.760784 5.129614 22 O 5.232550 4.957594 3.444650 4.559837 6.175973 23 O 4.585842 3.772829 3.616187 4.512193 5.505699 6 7 8 9 10 6 H 0.000000 7 C 4.004151 0.000000 8 H 4.956372 1.124311 0.000000 9 H 4.518719 1.126886 1.797102 0.000000 10 C 3.481823 1.522412 2.178667 2.173082 0.000000 11 H 4.311179 2.191231 2.305676 2.915504 1.124165 12 H 3.823289 2.162088 2.891797 2.252142 1.126800 13 H 2.545277 3.498674 4.146272 4.222910 2.197730 14 H 4.326415 2.204694 2.507374 2.576773 3.506409 15 C 3.269610 3.150909 3.366745 4.240919 2.799926 16 H 2.782717 3.963708 4.356729 4.979815 3.453733 17 C 3.910638 2.772867 2.772920 3.838318 3.143705 18 H 4.108784 3.423126 3.493177 4.358651 4.016854 19 C 5.199107 2.950843 2.369445 3.976240 3.423424 20 O 6.260937 3.562105 2.729340 4.403621 4.340303 21 C 4.454692 3.552041 3.424510 4.634945 2.958432 22 O 5.116344 4.505407 4.368188 5.515545 3.621791 23 O 5.389040 3.319360 2.754689 4.351859 3.210873 11 12 13 14 15 11 H 0.000000 12 H 1.802199 0.000000 13 H 2.441039 2.618305 0.000000 14 H 4.187581 4.197837 4.876658 0.000000 15 C 2.853818 3.860006 2.506733 3.655281 0.000000 16 H 3.633305 4.382870 2.453665 4.295527 1.093603 17 C 3.314797 4.240599 3.655826 2.598495 1.416372 18 H 4.341302 5.053749 4.449762 2.456032 2.241983 19 C 3.191074 4.502512 4.367301 3.171188 2.337504 20 O 4.096443 5.338261 5.540928 3.428083 3.535225 21 C 2.423733 3.971377 2.809815 4.568578 1.486809 22 O 2.865959 4.450426 3.057617 5.748995 2.534689 23 O 2.556927 4.230398 3.894295 4.260232 2.359648 16 17 18 19 20 16 H 0.000000 17 C 2.248204 0.000000 18 H 2.715559 1.093003 0.000000 19 C 3.369596 1.488181 2.246103 0.000000 20 O 4.534603 2.477048 2.872021 1.219885 0.000000 21 C 2.255190 2.324347 3.333887 2.274742 3.411959 22 O 2.979696 3.536303 4.515937 3.365571 4.396069 23 O 3.370352 2.351471 3.343272 1.403811 2.263590 21 22 23 21 C 0.000000 22 O 1.220364 0.000000 23 O 1.413468 2.191988 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395754 -0.567220 -0.709989 2 6 0 1.468745 -1.357416 0.023620 3 6 0 1.351103 1.347061 0.238433 4 6 0 2.317250 0.817442 -0.604351 5 1 0 3.065165 -1.036715 -1.444153 6 1 0 2.913789 1.464282 -1.264088 7 6 0 1.013428 -0.894146 1.355009 8 1 0 0.016789 -1.346649 1.611965 9 1 0 1.741055 -1.296043 2.115871 10 6 0 0.941520 0.621526 1.478723 11 1 0 -0.088503 0.949976 1.786814 12 1 0 1.638276 0.945982 2.302699 13 1 0 1.066931 2.411190 0.209316 14 1 0 1.403423 -2.439140 -0.168662 15 6 0 -0.256989 0.695541 -1.050642 16 1 0 0.189086 1.337947 -1.815038 17 6 0 -0.324598 -0.719118 -1.067353 18 1 0 0.004262 -1.370509 -1.881108 19 6 0 -1.477070 -1.113513 -0.212399 20 8 0 -2.011824 -2.190576 -0.007237 21 6 0 -1.409568 1.160121 -0.234352 22 8 0 -1.978815 2.205155 0.036109 23 8 0 -2.017826 0.040173 0.376902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2390586 0.8551632 0.6592975 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 469.4912106341 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.012785 0.002472 0.002600 Ang= -1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.445049399154E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016970929 0.020957607 0.014405604 2 6 -0.016629737 -0.014132730 -0.018930363 3 6 0.011910546 -0.001549148 0.008295976 4 6 -0.005112189 0.000927375 0.000755412 5 1 0.001346821 0.000354358 -0.000245393 6 1 0.000694414 -0.000088174 -0.000556120 7 6 0.000750529 -0.001755365 0.004111098 8 1 -0.000280316 0.000214451 0.000290881 9 1 -0.000199032 -0.000731563 0.000405408 10 6 -0.004936514 -0.001737695 -0.000817336 11 1 -0.000158230 0.001602759 0.000281025 12 1 0.000410463 -0.000696638 -0.000198206 13 1 -0.004346058 -0.001729361 0.000121463 14 1 0.000696293 -0.000295625 -0.000774306 15 6 0.007712814 0.003181573 -0.003007496 16 1 0.004303762 0.001639776 -0.002301367 17 6 -0.012129805 -0.009872144 -0.005065960 18 1 -0.000253463 -0.000581822 0.000209039 19 6 -0.005962006 0.001663400 -0.004310061 20 8 0.002886589 -0.002207655 0.006168903 21 6 0.002802917 -0.000233004 0.007243613 22 8 -0.007169134 -0.006331229 -0.004596787 23 8 0.006690405 0.011400854 -0.001485028 ------------------------------------------------------------------- Cartesian Forces: Max 0.020957607 RMS 0.006508389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027595085 RMS 0.003252764 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 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 --- -0.04539 -0.00110 0.00219 0.00741 0.01143 Eigenvalues --- 0.01314 0.01459 0.01594 0.02010 0.02479 Eigenvalues --- 0.02672 0.02761 0.02841 0.03358 0.03441 Eigenvalues --- 0.03547 0.03711 0.03850 0.03886 0.03936 Eigenvalues --- 0.04115 0.04726 0.05104 0.05854 0.06380 Eigenvalues --- 0.06527 0.06858 0.07122 0.08092 0.08482 Eigenvalues --- 0.08825 0.09414 0.10372 0.10467 0.10877 Eigenvalues --- 0.11976 0.12915 0.13471 0.18522 0.26315 Eigenvalues --- 0.28071 0.28760 0.31038 0.32125 0.32192 Eigenvalues --- 0.32249 0.32599 0.33257 0.33483 0.34751 Eigenvalues --- 0.36106 0.36438 0.36844 0.36925 0.37503 Eigenvalues --- 0.39089 0.42618 0.48115 0.59993 0.68022 Eigenvalues --- 1.13594 1.13702 1.24195 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D69 D67 1 -0.55551 -0.52657 -0.16886 -0.15957 0.15421 D81 D29 D13 D1 D35 1 0.14051 0.13388 0.13232 -0.13024 -0.12103 RFO step: Lambda0=4.473070401D-04 Lambda=-9.31656777D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07748616 RMS(Int)= 0.00342843 Iteration 2 RMS(Cart)= 0.00417061 RMS(Int)= 0.00111589 Iteration 3 RMS(Cart)= 0.00001216 RMS(Int)= 0.00111583 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68709 -0.02760 0.00000 -0.03867 -0.03941 2.64769 R2 2.62843 0.00400 0.00000 0.00976 0.00877 2.63720 R3 2.07658 -0.00043 0.00000 0.00115 0.00115 2.07773 R4 2.79943 0.00565 0.00000 0.01385 0.01393 2.81336 R5 2.07987 -0.00015 0.00000 0.00291 0.00291 2.08278 R6 4.14610 -0.00147 0.00000 -0.03401 -0.03432 4.11178 R7 2.62136 0.00383 0.00000 0.01304 0.01284 2.63420 R8 2.82353 -0.00348 0.00000 -0.00835 -0.00775 2.81578 R9 2.08211 0.00061 0.00000 0.00046 0.00046 2.08257 R10 4.08467 0.00492 0.00000 -0.00404 -0.00366 4.08102 R11 2.07828 0.00005 0.00000 -0.00057 -0.00057 2.07771 R12 2.12464 -0.00008 0.00000 -0.00070 -0.00070 2.12394 R13 2.12951 0.00016 0.00000 -0.00102 -0.00102 2.12848 R14 2.87694 -0.00111 0.00000 -0.00148 -0.00061 2.87633 R15 2.12436 -0.00058 0.00000 -0.00019 -0.00019 2.12417 R16 2.12934 -0.00018 0.00000 -0.00133 -0.00133 2.12801 R17 2.06661 -0.00080 0.00000 -0.00080 -0.00080 2.06581 R18 2.67656 -0.00648 0.00000 -0.01518 -0.01529 2.66127 R19 2.80966 -0.00157 0.00000 0.00549 0.00529 2.81495 R20 2.06548 -0.00046 0.00000 0.00060 0.00060 2.06607 R21 2.81226 0.00297 0.00000 -0.00466 -0.00460 2.80765 R22 2.30525 0.00088 0.00000 0.00122 0.00122 2.30647 R23 2.65282 -0.00139 0.00000 0.00842 0.00869 2.66150 R24 2.30615 0.00153 0.00000 0.00038 0.00038 2.30654 R25 2.67107 0.00616 0.00000 -0.00751 -0.00738 2.66369 A1 2.06831 0.00207 0.00000 -0.00502 -0.00559 2.06272 A2 2.09948 -0.00177 0.00000 0.00676 0.00683 2.10632 A3 2.10651 -0.00030 0.00000 -0.00575 -0.00586 2.10065 A4 2.08319 0.00196 0.00000 -0.00149 -0.00032 2.08287 A5 2.08832 -0.00196 0.00000 0.01733 0.01614 2.10446 A6 1.68571 -0.00049 0.00000 -0.05588 -0.05603 1.62968 A7 2.03323 -0.00014 0.00000 -0.01351 -0.01325 2.01998 A8 1.67568 0.00135 0.00000 0.06065 0.05860 1.73428 A9 1.72192 -0.00044 0.00000 -0.00868 -0.00656 1.71536 A10 2.10582 -0.00268 0.00000 -0.00687 -0.00657 2.09926 A11 2.13214 0.00112 0.00000 -0.02452 -0.02579 2.10635 A12 1.61156 -0.00352 0.00000 0.01295 0.01270 1.62426 A13 2.00448 0.00105 0.00000 0.01483 0.01427 2.01875 A14 1.71605 0.00460 0.00000 0.01109 0.00949 1.72554 A15 1.65437 0.00086 0.00000 0.02960 0.03112 1.68549 A16 2.05504 -0.00075 0.00000 0.00383 0.00382 2.05886 A17 2.10522 0.00051 0.00000 -0.00389 -0.00432 2.10089 A18 2.11495 0.00011 0.00000 -0.00399 -0.00421 2.11074 A19 1.93050 0.00089 0.00000 -0.00436 -0.00382 1.92668 A20 1.87217 -0.00053 0.00000 -0.00199 -0.00187 1.87029 A21 1.98110 0.00018 0.00000 0.00253 0.00145 1.98256 A22 1.84889 0.00000 0.00000 0.00523 0.00507 1.85396 A23 1.91798 -0.00101 0.00000 0.00071 0.00048 1.91846 A24 1.90784 0.00047 0.00000 -0.00196 -0.00107 1.90677 A25 1.98562 -0.00182 0.00000 -0.00526 -0.00571 1.97992 A26 1.91430 0.00075 0.00000 0.00722 0.00712 1.92143 A27 1.87306 0.00095 0.00000 0.00562 0.00591 1.87897 A28 1.93524 -0.00008 0.00000 -0.01260 -0.01272 1.92252 A29 1.89324 0.00063 0.00000 0.01025 0.01067 1.90391 A30 1.85670 -0.00031 0.00000 -0.00455 -0.00461 1.85210 A31 1.50708 0.00434 0.00000 0.04437 0.04527 1.55235 A32 1.92155 -0.00335 0.00000 -0.03202 -0.03503 1.88651 A33 1.72654 -0.00281 0.00000 0.02957 0.03205 1.75860 A34 2.21172 -0.00247 0.00000 -0.01362 -0.01188 2.19984 A35 2.11344 -0.00142 0.00000 -0.01472 -0.01572 2.09771 A36 1.85622 0.00427 0.00000 0.00663 0.00489 1.86111 A37 1.81903 0.00334 0.00000 0.04996 0.04643 1.86546 A38 1.52167 -0.00167 0.00000 0.02458 0.02577 1.54745 A39 1.84442 -0.00111 0.00000 -0.09060 -0.08854 1.75588 A40 2.20144 0.00101 0.00000 -0.00680 -0.00657 2.19487 A41 1.87013 -0.00166 0.00000 0.00529 0.00512 1.87525 A42 2.09761 0.00048 0.00000 0.00536 0.00547 2.10309 A43 2.30512 0.00680 0.00000 0.04240 0.04326 2.34838 A44 1.89830 0.00169 0.00000 0.00258 0.00004 1.89834 A45 2.07847 -0.00847 0.00000 -0.04291 -0.04206 2.03641 A46 2.42014 -0.01090 0.00000 -0.05300 -0.05177 2.36837 A47 1.90016 -0.00193 0.00000 0.00548 0.00277 1.90292 A48 1.96268 0.01283 0.00000 0.04799 0.04920 2.01188 A49 1.87954 -0.00187 0.00000 0.00911 0.00594 1.88548 D1 -0.60285 -0.00035 0.00000 -0.00595 -0.00631 -0.60916 D2 2.96813 0.00006 0.00000 -0.00869 -0.00986 2.95828 D3 1.15488 0.00138 0.00000 0.03141 0.02874 1.18362 D4 2.68057 -0.00037 0.00000 0.02632 0.02706 2.70763 D5 -0.03163 0.00003 0.00000 0.02358 0.02351 -0.00812 D6 -1.84489 0.00136 0.00000 0.06369 0.06212 -1.78277 D7 0.02374 -0.00091 0.00000 -0.01559 -0.01575 0.00799 D8 -2.98404 0.00018 0.00000 0.01845 0.01938 -2.96466 D9 3.02291 -0.00100 0.00000 -0.04694 -0.04794 2.97497 D10 0.01513 0.00008 0.00000 -0.01291 -0.01281 0.00232 D11 2.72766 0.00131 0.00000 0.03124 0.03089 2.75855 D12 -1.54684 0.00147 0.00000 0.03407 0.03388 -1.51296 D13 0.56248 0.00181 0.00000 0.03180 0.03214 0.59462 D14 -0.83010 0.00046 0.00000 0.04122 0.04119 -0.78891 D15 1.17859 0.00062 0.00000 0.04405 0.04418 1.22277 D16 -2.99528 0.00096 0.00000 0.04178 0.04244 -2.95284 D17 0.96418 0.00065 0.00000 0.06080 0.06173 1.02591 D18 2.97286 0.00081 0.00000 0.06363 0.06472 3.03758 D19 -1.20101 0.00115 0.00000 0.06136 0.06298 -1.13803 D20 -0.88712 -0.00310 0.00000 -0.13058 -0.13260 -1.01972 D21 1.32291 -0.00209 0.00000 -0.12443 -0.12364 1.19927 D22 -2.85541 -0.00220 0.00000 -0.12140 -0.12009 -2.97550 D23 1.21699 -0.00092 0.00000 -0.13085 -0.13399 1.08300 D24 -2.85616 0.00010 0.00000 -0.12469 -0.12504 -2.98119 D25 -0.75129 -0.00001 0.00000 -0.12166 -0.12149 -0.87278 D26 -3.00634 -0.00084 0.00000 -0.13265 -0.13517 -3.14150 D27 -0.79630 0.00017 0.00000 -0.12650 -0.12622 -0.92252 D28 1.30857 0.00006 0.00000 -0.12347 -0.12267 1.18590 D29 0.56690 0.00213 0.00000 0.01763 0.01794 0.58484 D30 -2.70929 0.00107 0.00000 -0.01659 -0.01740 -2.72670 D31 -2.89313 0.00040 0.00000 -0.04270 -0.04095 -2.93408 D32 0.11386 -0.00066 0.00000 -0.07692 -0.07629 0.03757 D33 -1.19768 -0.00069 0.00000 -0.00222 0.00017 -1.19751 D34 1.80931 -0.00175 0.00000 -0.03644 -0.03517 1.77414 D35 -0.55801 0.00036 0.00000 0.00959 0.00943 -0.54858 D36 -2.73670 0.00122 0.00000 0.02447 0.02485 -2.71186 D37 1.53641 0.00069 0.00000 0.02309 0.02337 1.55977 D38 2.87998 0.00189 0.00000 0.07228 0.07224 2.95222 D39 0.70129 0.00275 0.00000 0.08716 0.08766 0.78895 D40 -1.30879 0.00222 0.00000 0.08578 0.08618 -1.22261 D41 1.14777 -0.00157 0.00000 0.03022 0.02876 1.17653 D42 -1.03092 -0.00071 0.00000 0.04509 0.04418 -0.98674 D43 -3.04100 -0.00125 0.00000 0.04371 0.04270 -2.99830 D44 -1.06641 -0.00176 0.00000 -0.11836 -0.11718 -1.18359 D45 1.16633 -0.00332 0.00000 -0.12129 -0.11921 1.04712 D46 3.10640 -0.00089 0.00000 -0.11046 -0.11099 2.99541 D47 3.09715 0.00103 0.00000 -0.11542 -0.11448 2.98267 D48 -0.95329 -0.00053 0.00000 -0.11836 -0.11651 -1.06981 D49 0.98678 0.00190 0.00000 -0.10752 -0.10829 0.87849 D50 1.07251 -0.00098 0.00000 -0.13845 -0.13776 0.93475 D51 -2.97794 -0.00254 0.00000 -0.14139 -0.13979 -3.11773 D52 -1.03787 -0.00011 0.00000 -0.13056 -0.13157 -1.16943 D53 -0.00602 0.00129 0.00000 -0.02423 -0.02394 -0.02996 D54 2.16142 0.00084 0.00000 -0.02860 -0.02871 2.13272 D55 -2.08900 0.00080 0.00000 -0.03512 -0.03520 -2.12419 D56 -2.17798 0.00077 0.00000 -0.02091 -0.02036 -2.19835 D57 -0.01054 0.00032 0.00000 -0.02527 -0.02513 -0.03567 D58 2.02222 0.00028 0.00000 -0.03179 -0.03162 1.99060 D59 2.08310 0.00106 0.00000 -0.02649 -0.02612 2.05698 D60 -2.03264 0.00061 0.00000 -0.03085 -0.03089 -2.06353 D61 0.00012 0.00057 0.00000 -0.03737 -0.03738 -0.03726 D62 -0.14037 -0.00113 0.00000 0.12890 0.12915 -0.01122 D63 -1.83380 -0.00190 0.00000 0.06135 0.06218 -1.77162 D64 1.80939 -0.00158 0.00000 0.05126 0.05169 1.86108 D65 1.61991 0.00068 0.00000 0.15521 0.15501 1.77492 D66 -0.07352 -0.00008 0.00000 0.08765 0.08804 0.01452 D67 -2.71351 0.00024 0.00000 0.07757 0.07755 -2.63596 D68 -1.99444 0.00146 0.00000 0.10524 0.10504 -1.88940 D69 2.59531 0.00069 0.00000 0.03769 0.03807 2.63338 D70 -0.04468 0.00101 0.00000 0.02760 0.02757 -0.01710 D71 1.32348 0.00166 0.00000 -0.11080 -0.10872 1.21476 D72 -1.84253 0.00122 0.00000 -0.08151 -0.07954 -1.92207 D73 -0.26674 -0.00153 0.00000 -0.17860 -0.17826 -0.44499 D74 2.85043 -0.00196 0.00000 -0.14930 -0.14907 2.70136 D75 -2.96804 -0.00178 0.00000 -0.13196 -0.13261 -3.10065 D76 0.14913 -0.00221 0.00000 -0.10267 -0.10343 0.04570 D77 -1.34032 0.00259 0.00000 0.11980 0.11809 -1.22224 D78 1.85806 0.00262 0.00000 0.07604 0.07336 1.93142 D79 3.01057 0.00000 0.00000 0.10083 0.10215 3.11272 D80 -0.07424 0.00003 0.00000 0.05707 0.05743 -0.01681 D81 0.33491 0.00006 0.00000 0.09564 0.09646 0.43136 D82 -2.74990 0.00010 0.00000 0.05188 0.05173 -2.69817 D83 0.16769 -0.00170 0.00000 -0.12115 -0.12215 0.04554 D84 -2.92567 -0.00219 0.00000 -0.16131 -0.16076 -3.08643 D85 -0.19650 0.00275 0.00000 0.13942 0.14012 -0.05638 D86 2.92764 0.00214 0.00000 0.15895 0.16125 3.08889 Item Value Threshold Converged? Maximum Force 0.027595 0.000450 NO RMS Force 0.003253 0.000300 NO Maximum Displacement 0.316125 0.001800 NO RMS Displacement 0.077454 0.001200 NO Predicted change in Energy=-5.861390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214987 0.697510 -0.767113 2 6 0 -1.306008 1.360407 0.067988 3 6 0 -1.311203 -1.350569 0.071703 4 6 0 -2.212798 -0.698034 -0.767611 5 1 0 -2.792908 1.252561 -1.519975 6 1 0 -2.787136 -1.254582 -1.522093 7 6 0 -0.962832 0.766861 1.389486 8 1 0 0.025085 1.162009 1.751586 9 1 0 -1.734957 1.127093 2.126174 10 6 0 -0.943170 -0.755100 1.387078 11 1 0 0.065578 -1.129876 1.711873 12 1 0 -1.678360 -1.134059 2.151261 13 1 0 -1.131117 -2.433098 -0.029329 14 1 0 -1.151351 2.447867 -0.022918 15 6 0 0.401310 -0.706984 -1.075854 16 1 0 0.065265 -1.345192 -1.897318 17 6 0 0.423331 0.701126 -1.076174 18 1 0 0.094179 1.345045 -1.896157 19 6 0 1.525671 1.129538 -0.176869 20 8 0 1.988470 2.208617 0.156453 21 6 0 1.512964 -1.150617 -0.189091 22 8 0 1.982714 -2.224200 0.152286 23 8 0 2.136630 -0.016222 0.368634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401096 0.000000 3 C 2.390620 2.710984 0.000000 4 C 1.395546 2.399515 1.393960 0.000000 5 H 1.099489 2.178102 3.391928 2.169654 0.000000 6 H 2.169795 3.400038 2.174345 1.099478 2.507150 7 C 2.494719 1.488766 2.518218 2.891608 3.471317 8 H 3.402577 2.155382 3.304651 3.848926 4.318842 9 H 2.964133 2.115316 3.246418 3.454477 3.798606 10 C 2.892773 2.519330 1.490048 2.501579 3.987881 11 H 3.832191 3.284070 2.152763 3.394897 4.928670 12 H 3.487051 3.271244 2.122791 2.999259 4.518423 13 H 3.394084 3.798781 1.102047 2.173830 4.309020 14 H 2.179197 1.102158 3.802976 3.402636 2.522825 15 C 2.985454 2.915033 2.159581 2.632234 3.773604 16 H 3.263364 3.614289 2.402444 2.623856 3.880704 17 C 2.656361 2.175861 2.921589 3.000340 3.293210 18 H 2.650715 2.412183 3.621313 3.281757 2.912960 19 C 3.811504 2.851608 3.776318 4.202993 4.524290 20 O 4.561302 3.403068 4.854156 5.191644 5.156164 21 C 4.200869 3.783905 2.843222 3.797475 5.107548 22 O 5.196382 4.865410 3.408756 4.558258 6.139291 23 O 4.553669 3.719846 3.708935 4.546806 5.429272 6 7 8 9 10 6 H 0.000000 7 C 3.986427 0.000000 8 H 4.946258 1.123939 0.000000 9 H 4.482110 1.126345 1.799801 0.000000 10 C 3.480369 1.522090 2.178461 2.171599 0.000000 11 H 4.314171 2.181552 2.292586 2.916758 1.124064 12 H 3.838938 2.169281 2.886762 2.262000 1.126094 13 H 2.521833 3.504439 4.175315 4.205446 2.203908 14 H 4.316416 2.203680 2.487227 2.589138 3.505771 15 C 3.265758 3.179780 3.410146 4.263855 2.806417 16 H 2.878401 4.039905 4.427434 5.053858 3.486031 17 C 3.785595 2.829354 2.892618 3.885188 3.171046 18 H 3.898712 3.499574 3.652986 4.424070 4.033155 19 C 5.108224 2.962710 2.443717 3.991956 3.477495 20 O 6.133325 3.508449 2.737648 4.348954 4.346558 21 C 4.503172 3.506878 3.365747 4.593191 2.945053 22 O 5.147347 4.376454 4.225693 5.380379 3.499109 23 O 5.417735 3.355893 2.785571 4.402874 3.326911 11 12 13 14 15 11 H 0.000000 12 H 1.798443 0.000000 13 H 2.482389 2.596526 0.000000 14 H 4.158204 4.223149 4.881011 0.000000 15 C 2.839538 3.862860 2.534367 3.670493 0.000000 16 H 3.615608 4.413139 2.470678 4.402367 1.093179 17 C 3.354663 4.266303 3.651788 2.576834 1.408283 18 H 4.375378 5.066502 4.388708 2.505312 2.231155 19 C 3.286970 4.561784 4.446646 2.988000 2.333490 20 O 4.154802 5.347745 5.595700 3.154028 3.540959 21 C 2.389356 3.957533 2.943033 4.480544 1.489608 22 O 2.702827 4.311354 3.126111 5.628613 2.512193 23 O 2.708094 4.356772 4.083850 4.127453 2.361150 16 17 18 19 20 16 H 0.000000 17 C 2.233811 0.000000 18 H 2.690393 1.093318 0.000000 19 C 3.349182 1.485746 2.247569 0.000000 20 O 4.532798 2.498311 2.923578 1.220532 0.000000 21 C 2.247606 2.324472 3.339963 2.280223 3.410273 22 O 2.941113 3.535297 4.527935 3.400704 4.432823 23 O 3.345333 2.353179 3.339750 1.408407 2.239840 21 22 23 21 C 0.000000 22 O 1.220568 0.000000 23 O 1.409563 2.223885 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328478 -0.677242 -0.667916 2 6 0 1.391328 -1.351536 0.125901 3 6 0 1.372748 1.359343 0.140767 4 6 0 2.314155 0.718221 -0.662874 5 1 0 2.942055 -1.224026 -1.398276 6 1 0 2.914536 1.282961 -1.390517 7 6 0 0.988273 -0.766753 1.434335 8 1 0 -0.010383 -1.171907 1.753357 9 1 0 1.732166 -1.123615 2.201099 10 6 0 0.955471 0.754981 1.437251 11 1 0 -0.069151 1.119701 1.721239 12 1 0 1.654879 1.136840 2.232928 13 1 0 1.187601 2.440728 0.036686 14 1 0 1.250069 -2.439867 0.024243 15 6 0 -0.284832 0.706212 -1.079741 16 1 0 0.079550 1.350869 -1.883907 17 6 0 -0.294553 -0.702020 -1.086659 18 1 0 0.074049 -1.339496 -1.894806 19 6 0 -1.429606 -1.143772 -0.235805 20 8 0 -1.896463 -2.228216 0.073586 21 6 0 -1.436264 1.136440 -0.238288 22 8 0 -1.929154 2.204464 0.087547 23 8 0 -2.072703 -0.005677 0.288383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2247538 0.8729917 0.6700900 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 470.1907086108 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.020323 -0.001054 -0.000120 Ang= 2.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500341205556E-01 A.U. after 15 cycles NFock= 14 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 0.004810537 0.003981246 0.002496233 2 6 -0.004016332 -0.003689681 -0.003371145 3 6 0.003501531 -0.000812976 0.000593016 4 6 -0.000254740 0.001205084 0.000881488 5 1 0.000071150 0.000179035 0.000296212 6 1 -0.000111446 -0.000222058 0.000303025 7 6 0.000382112 -0.000098281 0.000737223 8 1 0.000204364 0.000088286 -0.000403525 9 1 -0.000037559 -0.000238158 0.000166347 10 6 -0.001669615 0.000119046 0.000172090 11 1 -0.000052574 0.000178231 0.000281973 12 1 -0.000213738 -0.000068551 -0.000276255 13 1 -0.001302820 -0.000613376 0.000357819 14 1 0.000212175 -0.000434557 -0.000828423 15 6 0.003040906 -0.003353660 -0.001224709 16 1 0.000632517 0.000337780 -0.000463803 17 6 -0.005843682 0.003499665 -0.002010744 18 1 0.000557614 -0.000004151 0.000053925 19 6 -0.000551691 -0.000019881 0.000101920 20 8 0.000291645 -0.000868018 0.000988531 21 6 -0.000470155 -0.000441751 0.002578005 22 8 -0.001523296 -0.001141141 -0.001372276 23 8 0.002343099 0.002417867 -0.000056928 ------------------------------------------------------------------- Cartesian Forces: Max 0.005843682 RMS 0.001739915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006454842 RMS 0.000818740 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 8 9 10 11 12 13 16 18 19 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 --- -0.04717 -0.00078 0.00298 0.00558 0.01142 Eigenvalues --- 0.01163 0.01464 0.01630 0.01984 0.02368 Eigenvalues --- 0.02655 0.02794 0.02834 0.03399 0.03423 Eigenvalues --- 0.03532 0.03667 0.03852 0.03910 0.03940 Eigenvalues --- 0.04119 0.04749 0.05140 0.05888 0.06410 Eigenvalues --- 0.06564 0.06861 0.07133 0.08108 0.08506 Eigenvalues --- 0.08827 0.09418 0.10299 0.10362 0.10800 Eigenvalues --- 0.12403 0.13108 0.13902 0.18651 0.27023 Eigenvalues --- 0.28096 0.28944 0.31146 0.32125 0.32194 Eigenvalues --- 0.32251 0.32631 0.33302 0.33514 0.34772 Eigenvalues --- 0.36280 0.36504 0.36895 0.37311 0.37807 Eigenvalues --- 0.39217 0.42827 0.49311 0.60586 0.68216 Eigenvalues --- 1.13643 1.13746 1.24748 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D73 1 -0.56100 -0.53122 0.15395 -0.15322 -0.15042 D13 D29 D1 D81 D35 1 0.13052 0.13015 -0.12961 0.12780 -0.11802 RFO step: Lambda0=4.766510540D-07 Lambda=-8.23415910D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07714500 RMS(Int)= 0.00313202 Iteration 2 RMS(Cart)= 0.00406940 RMS(Int)= 0.00096143 Iteration 3 RMS(Cart)= 0.00001184 RMS(Int)= 0.00096138 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64769 -0.00645 0.00000 0.01159 0.01212 2.65981 R2 2.63720 0.00075 0.00000 -0.00364 -0.00263 2.63457 R3 2.07773 -0.00015 0.00000 0.00062 0.00062 2.07836 R4 2.81336 0.00079 0.00000 0.00405 0.00368 2.81704 R5 2.08278 -0.00033 0.00000 0.00135 0.00135 2.08413 R6 4.11178 -0.00149 0.00000 -0.05745 -0.05747 4.05432 R7 2.63420 0.00035 0.00000 0.00593 0.00635 2.64056 R8 2.81578 -0.00057 0.00000 -0.00392 -0.00424 2.81154 R9 2.08257 0.00036 0.00000 0.00120 0.00120 2.08377 R10 4.08102 0.00074 0.00000 0.04521 0.04515 4.12617 R11 2.07771 -0.00004 0.00000 0.00077 0.00077 2.07849 R12 2.12394 0.00008 0.00000 0.00073 0.00073 2.12467 R13 2.12848 0.00006 0.00000 -0.00206 -0.00206 2.12643 R14 2.87633 -0.00028 0.00000 0.00244 0.00157 2.87790 R15 2.12417 -0.00003 0.00000 0.00138 0.00138 2.12555 R16 2.12801 -0.00002 0.00000 -0.00006 -0.00006 2.12795 R17 2.06581 -0.00004 0.00000 -0.00714 -0.00714 2.05867 R18 2.66127 0.00202 0.00000 0.00314 0.00332 2.66459 R19 2.81495 -0.00048 0.00000 0.00709 0.00707 2.82202 R20 2.06607 -0.00021 0.00000 0.00208 0.00208 2.06815 R21 2.80765 0.00147 0.00000 0.00108 0.00129 2.80894 R22 2.30647 -0.00039 0.00000 0.00004 0.00004 2.30651 R23 2.66150 0.00060 0.00000 0.00426 0.00407 2.66557 R24 2.30654 0.00003 0.00000 -0.00001 -0.00001 2.30653 R25 2.66369 0.00211 0.00000 -0.00433 -0.00466 2.65903 A1 2.06272 0.00036 0.00000 -0.00004 -0.00066 2.06206 A2 2.10632 -0.00043 0.00000 0.00336 0.00357 2.10988 A3 2.10065 0.00013 0.00000 -0.00653 -0.00643 2.09422 A4 2.08287 0.00038 0.00000 -0.00863 -0.00828 2.07459 A5 2.10446 -0.00041 0.00000 -0.00383 -0.00391 2.10055 A6 1.62968 -0.00019 0.00000 0.02371 0.02236 1.65204 A7 2.01998 0.00006 0.00000 -0.00052 -0.00118 2.01880 A8 1.73428 0.00062 0.00000 -0.00783 -0.00824 1.72604 A9 1.71536 -0.00049 0.00000 0.01497 0.01643 1.73179 A10 2.09926 -0.00112 0.00000 -0.00103 -0.00060 2.09866 A11 2.10635 0.00062 0.00000 -0.02032 -0.01960 2.08675 A12 1.62426 -0.00091 0.00000 -0.02960 -0.03079 1.59347 A13 2.01875 0.00026 0.00000 0.00530 0.00322 2.02197 A14 1.72554 0.00133 0.00000 0.02852 0.02793 1.75347 A15 1.68549 0.00030 0.00000 0.04631 0.04737 1.73286 A16 2.05886 0.00034 0.00000 -0.00044 -0.00131 2.05755 A17 2.10089 0.00012 0.00000 -0.00432 -0.00426 2.09663 A18 2.11074 -0.00045 0.00000 -0.00034 -0.00015 2.11059 A19 1.92668 0.00002 0.00000 -0.00757 -0.00747 1.91921 A20 1.87029 -0.00021 0.00000 0.01155 0.01170 1.88200 A21 1.98256 0.00023 0.00000 -0.00366 -0.00422 1.97834 A22 1.85396 0.00015 0.00000 -0.00135 -0.00138 1.85257 A23 1.91846 -0.00010 0.00000 -0.00519 -0.00573 1.91273 A24 1.90677 -0.00010 0.00000 0.00703 0.00780 1.91457 A25 1.97992 -0.00034 0.00000 0.00326 0.00307 1.98299 A26 1.92143 0.00002 0.00000 0.00691 0.00703 1.92845 A27 1.87897 0.00021 0.00000 -0.00947 -0.00947 1.86950 A28 1.92252 0.00012 0.00000 -0.01225 -0.01283 1.90969 A29 1.90391 0.00003 0.00000 0.01053 0.01128 1.91519 A30 1.85210 -0.00002 0.00000 0.00108 0.00110 1.85320 A31 1.55235 0.00120 0.00000 0.04214 0.04408 1.59643 A32 1.88651 -0.00122 0.00000 -0.02979 -0.03382 1.85269 A33 1.75860 -0.00070 0.00000 -0.06904 -0.06785 1.69075 A34 2.19984 -0.00054 0.00000 -0.00261 -0.00310 2.19675 A35 2.09771 -0.00021 0.00000 0.03017 0.03072 2.12843 A36 1.86111 0.00102 0.00000 -0.00104 -0.00239 1.85871 A37 1.86546 0.00062 0.00000 0.02934 0.02546 1.89092 A38 1.54745 -0.00020 0.00000 -0.00630 -0.00417 1.54328 A39 1.75588 0.00006 0.00000 0.05299 0.05419 1.81007 A40 2.19487 0.00058 0.00000 -0.00922 -0.01036 2.18451 A41 1.87525 -0.00128 0.00000 -0.00021 -0.00093 1.87432 A42 2.10309 0.00053 0.00000 -0.02708 -0.02802 2.07507 A43 2.34838 0.00095 0.00000 0.00349 0.00395 2.35233 A44 1.89834 0.00081 0.00000 0.00317 0.00160 1.89994 A45 2.03641 -0.00175 0.00000 -0.00627 -0.00585 2.03056 A46 2.36837 -0.00264 0.00000 -0.00554 -0.00492 2.36345 A47 1.90292 -0.00013 0.00000 0.00449 0.00256 1.90548 A48 2.01188 0.00277 0.00000 0.00090 0.00147 2.01335 A49 1.88548 -0.00037 0.00000 0.00103 -0.00189 1.88359 D1 -0.60916 0.00014 0.00000 -0.00146 -0.00167 -0.61083 D2 2.95828 0.00006 0.00000 0.03329 0.03262 2.99090 D3 1.18362 0.00083 0.00000 0.00180 0.00024 1.18386 D4 2.70763 -0.00031 0.00000 0.01991 0.02036 2.72800 D5 -0.00812 -0.00039 0.00000 0.05466 0.05466 0.04654 D6 -1.78277 0.00038 0.00000 0.02317 0.02227 -1.76050 D7 0.00799 -0.00040 0.00000 -0.02470 -0.02468 -0.01669 D8 -2.96466 -0.00041 0.00000 0.00894 0.00948 -2.95518 D9 2.97497 -0.00001 0.00000 -0.04497 -0.04547 2.92951 D10 0.00232 -0.00002 0.00000 -0.01133 -0.01131 -0.00899 D11 2.75855 0.00021 0.00000 0.02305 0.02251 2.78106 D12 -1.51296 0.00029 0.00000 0.02396 0.02347 -1.48949 D13 0.59462 0.00016 0.00000 0.03850 0.03880 0.63342 D14 -0.78891 0.00018 0.00000 -0.01074 -0.01076 -0.79967 D15 1.22277 0.00026 0.00000 -0.00982 -0.00980 1.21297 D16 -2.95284 0.00013 0.00000 0.00471 0.00553 -2.94731 D17 1.02591 -0.00003 0.00000 0.00207 0.00330 1.02921 D18 3.03758 0.00004 0.00000 0.00299 0.00426 3.04184 D19 -1.13803 -0.00008 0.00000 0.01753 0.01959 -1.11843 D20 -1.01972 -0.00087 0.00000 0.12291 0.12451 -0.89521 D21 1.19927 -0.00020 0.00000 0.11670 0.11712 1.31638 D22 -2.97550 0.00030 0.00000 0.09224 0.09252 -2.88298 D23 1.08300 -0.00042 0.00000 0.11811 0.11964 1.20264 D24 -2.98119 0.00025 0.00000 0.11190 0.11225 -2.86895 D25 -0.87278 0.00075 0.00000 0.08744 0.08765 -0.78513 D26 -3.14150 -0.00034 0.00000 0.11955 0.12059 -3.02091 D27 -0.92252 0.00033 0.00000 0.11333 0.11320 -0.80932 D28 1.18590 0.00083 0.00000 0.08887 0.08860 1.27450 D29 0.58484 0.00047 0.00000 0.01529 0.01549 0.60033 D30 -2.72670 0.00054 0.00000 -0.01896 -0.01937 -2.74607 D31 -2.93408 -0.00023 0.00000 -0.03306 -0.03238 -2.96647 D32 0.03757 -0.00016 0.00000 -0.06731 -0.06725 -0.02968 D33 -1.19751 -0.00033 0.00000 0.00007 0.00158 -1.19593 D34 1.77414 -0.00026 0.00000 -0.03418 -0.03329 1.74085 D35 -0.54858 0.00012 0.00000 0.02233 0.02197 -0.52661 D36 -2.71186 0.00019 0.00000 0.03072 0.03118 -2.68068 D37 1.55977 0.00008 0.00000 0.03106 0.03149 1.59126 D38 2.95222 0.00068 0.00000 0.07363 0.07286 3.02508 D39 0.78895 0.00075 0.00000 0.08201 0.08207 0.87102 D40 -1.22261 0.00065 0.00000 0.08235 0.08238 -1.14023 D41 1.17653 -0.00042 0.00000 0.00457 0.00246 1.17899 D42 -0.98674 -0.00035 0.00000 0.01296 0.01167 -0.97507 D43 -2.99830 -0.00045 0.00000 0.01330 0.01198 -2.98632 D44 -1.18359 -0.00066 0.00000 0.11952 0.11898 -1.06461 D45 1.04712 -0.00105 0.00000 0.12667 0.12472 1.17183 D46 2.99541 -0.00063 0.00000 0.08611 0.08635 3.08176 D47 2.98267 0.00047 0.00000 0.12245 0.12232 3.10499 D48 -1.06981 0.00009 0.00000 0.12960 0.12805 -0.94176 D49 0.87849 0.00050 0.00000 0.08904 0.08968 0.96817 D50 0.93475 -0.00014 0.00000 0.10008 0.09937 1.03412 D51 -3.11773 -0.00053 0.00000 0.10724 0.10510 -3.01262 D52 -1.16943 -0.00012 0.00000 0.06668 0.06674 -1.10269 D53 -0.02996 0.00051 0.00000 -0.04635 -0.04639 -0.07635 D54 2.13272 0.00039 0.00000 -0.04430 -0.04479 2.08793 D55 -2.12419 0.00045 0.00000 -0.04383 -0.04430 -2.16849 D56 -2.19835 0.00040 0.00000 -0.02967 -0.02921 -2.22756 D57 -0.03567 0.00027 0.00000 -0.02763 -0.02761 -0.06328 D58 1.99060 0.00033 0.00000 -0.02715 -0.02712 1.96348 D59 2.05698 0.00033 0.00000 -0.02914 -0.02875 2.02823 D60 -2.06353 0.00021 0.00000 -0.02710 -0.02715 -2.09068 D61 -0.03726 0.00026 0.00000 -0.02662 -0.02666 -0.06392 D62 -0.01122 -0.00018 0.00000 -0.14251 -0.14228 -0.15350 D63 -1.77162 -0.00067 0.00000 -0.15334 -0.15208 -1.92370 D64 1.86108 -0.00038 0.00000 -0.07042 -0.06963 1.79145 D65 1.77492 0.00016 0.00000 -0.11199 -0.11290 1.66202 D66 0.01452 -0.00033 0.00000 -0.12283 -0.12270 -0.10818 D67 -2.63596 -0.00005 0.00000 -0.03991 -0.04026 -2.67622 D68 -1.88940 0.00068 0.00000 -0.05149 -0.05229 -1.94170 D69 2.63338 0.00019 0.00000 -0.06233 -0.06210 2.57128 D70 -0.01710 0.00048 0.00000 0.02059 0.02035 0.00325 D71 1.21476 0.00090 0.00000 -0.07376 -0.07243 1.14233 D72 -1.92207 0.00049 0.00000 -0.02935 -0.02770 -1.94977 D73 -0.44499 -0.00004 0.00000 -0.08941 -0.08926 -0.53425 D74 2.70136 -0.00045 0.00000 -0.04500 -0.04453 2.65684 D75 -3.10065 -0.00038 0.00000 -0.13459 -0.13531 3.04722 D76 0.04570 -0.00079 0.00000 -0.09018 -0.09058 -0.04488 D77 -1.22224 0.00028 0.00000 0.15188 0.15033 -1.07191 D78 1.93142 0.00025 0.00000 0.10953 0.10743 2.03885 D79 3.11272 -0.00001 0.00000 0.09791 0.09891 -3.07156 D80 -0.01681 -0.00004 0.00000 0.05555 0.05601 0.03920 D81 0.43136 0.00020 0.00000 0.17015 0.16998 0.60135 D82 -2.69817 0.00017 0.00000 0.12779 0.12709 -2.57108 D83 0.04554 -0.00048 0.00000 -0.11210 -0.11282 -0.06728 D84 -3.08643 -0.00052 0.00000 -0.14594 -0.14686 3.04989 D85 -0.05638 0.00080 0.00000 0.12532 0.12590 0.06952 D86 3.08889 0.00049 0.00000 0.15965 0.16066 -3.03363 Item Value Threshold Converged? Maximum Force 0.006455 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.414653 0.001800 NO RMS Displacement 0.077477 0.001200 NO Predicted change in Energy=-6.215945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222358 0.654148 -0.788087 2 6 0 -1.326486 1.364847 0.032524 3 6 0 -1.267326 -1.345184 0.111476 4 6 0 -2.196833 -0.738857 -0.737577 5 1 0 -2.790085 1.165252 -1.579326 6 1 0 -2.750551 -1.328554 -1.482833 7 6 0 -0.992278 0.815775 1.377533 8 1 0 -0.024398 1.256468 1.742378 9 1 0 -1.784730 1.161817 2.097585 10 6 0 -0.903274 -0.704313 1.403880 11 1 0 0.131532 -1.012890 1.718707 12 1 0 -1.603835 -1.112688 2.185202 13 1 0 -1.106548 -2.434508 0.052874 14 1 0 -1.214356 2.456296 -0.079258 15 6 0 0.389627 -0.676489 -1.143479 16 1 0 0.008252 -1.238651 -1.995136 17 6 0 0.425293 0.728537 -1.030180 18 1 0 0.161183 1.431944 -1.825930 19 6 0 1.540241 1.071814 -0.109030 20 8 0 1.966918 2.107457 0.375878 21 6 0 1.490115 -1.199603 -0.280129 22 8 0 1.871205 -2.305813 0.067502 23 8 0 2.193063 -0.116708 0.279445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407509 0.000000 3 C 2.391365 2.711826 0.000000 4 C 1.394154 2.403358 1.397322 0.000000 5 H 1.099819 2.186326 3.388200 2.164745 0.000000 6 H 2.166280 3.402746 2.177626 1.099888 2.495986 7 C 2.495822 1.490713 2.519582 2.888170 3.478112 8 H 3.405447 2.151925 3.312597 3.853696 4.323316 9 H 2.962490 2.125014 3.239967 3.438100 3.811880 10 C 2.896570 2.518164 1.487803 2.502064 3.994352 11 H 3.821495 3.259243 2.156482 3.395542 4.914995 12 H 3.513506 3.293801 2.113677 3.005666 4.557178 13 H 3.389991 3.805770 1.102683 2.165356 4.296120 14 H 2.183173 1.102873 3.806631 3.407000 2.529807 15 C 2.952857 2.914633 2.183474 2.618859 3.700343 16 H 3.164692 3.559654 2.465008 2.587209 3.712457 17 C 2.659736 2.145451 2.910095 3.019007 3.291039 18 H 2.713550 2.381494 3.675135 3.384838 2.973536 19 C 3.846129 2.885140 3.711190 4.199919 4.574082 20 O 4.584425 3.393505 4.738245 5.165085 5.228733 21 C 4.180534 3.821963 2.788912 3.743679 5.059700 22 O 5.123539 4.868285 3.282547 4.433107 6.040527 23 O 4.607579 3.826644 3.675821 4.548911 5.470852 6 7 8 9 10 6 H 0.000000 7 C 3.983888 0.000000 8 H 4.951387 1.124327 0.000000 9 H 4.467007 1.125256 1.798305 0.000000 10 C 3.483565 1.522919 2.175239 2.177299 0.000000 11 H 4.319248 2.173330 2.274832 2.923176 1.124793 12 H 3.849160 2.178371 2.881599 2.283368 1.126064 13 H 2.506845 3.511712 4.201044 4.192174 2.204566 14 H 4.319145 2.205191 2.484742 2.596083 3.505127 15 C 3.225069 3.239138 3.497987 4.314127 2.856817 16 H 2.807407 4.073895 4.493962 5.072218 3.559453 17 C 3.810840 2.795388 2.857973 3.854198 3.121344 18 H 4.026942 3.460103 3.577437 4.387883 4.016009 19 C 5.104899 2.947724 2.431029 3.991576 3.378503 20 O 6.124989 3.380620 2.560633 4.234781 4.147389 21 C 4.409804 3.601647 3.523715 4.685556 2.968081 22 O 4.971841 4.433963 4.369023 5.432454 3.471086 23 O 5.386420 3.495958 2.990472 4.556655 3.346182 11 12 13 14 15 11 H 0.000000 12 H 1.799744 0.000000 13 H 2.515719 2.557601 0.000000 14 H 4.132716 4.244657 4.893776 0.000000 15 C 2.893421 3.904392 2.600083 3.676911 0.000000 16 H 3.722740 4.482177 2.620534 4.337971 1.089400 17 C 3.267298 4.224470 3.677552 2.564733 1.410038 18 H 4.306105 5.067506 4.481796 2.447911 2.227873 19 C 3.109834 4.463268 4.396134 3.083096 2.334644 20 O 3.861138 5.137437 5.493630 3.232544 3.542125 21 C 2.424036 3.957011 2.894571 4.551935 1.493351 22 O 2.724810 4.240767 2.980569 5.676258 2.513214 23 O 2.669181 4.363522 4.038684 4.284801 2.364413 16 17 18 19 20 16 H 0.000000 17 C 2.230446 0.000000 18 H 2.680317 1.094420 0.000000 19 C 3.353003 1.486427 2.231421 0.000000 20 O 4.544724 2.501006 2.926595 1.220551 0.000000 21 C 2.266868 2.326832 3.328754 2.278403 3.405045 22 O 2.977231 3.535936 4.525493 3.398391 4.425066 23 O 3.347517 2.356813 3.310508 1.410558 2.237711 21 22 23 21 C 0.000000 22 O 1.220565 0.000000 23 O 1.407096 2.222767 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359266 -0.500301 -0.728154 2 6 0 1.466980 -1.319275 -0.011085 3 6 0 1.264476 1.368699 0.285207 4 6 0 2.259624 0.880770 -0.565742 5 1 0 2.986049 -0.915642 -1.530797 6 1 0 2.813554 1.556590 -1.233710 7 6 0 1.047487 -0.901235 1.356940 8 1 0 0.088934 -1.416813 1.638842 9 1 0 1.825173 -1.267840 2.082892 10 6 0 0.878975 0.605302 1.502652 11 1 0 -0.182941 0.836476 1.792567 12 1 0 1.523353 0.980071 2.346658 13 1 0 1.050262 2.450136 0.307929 14 1 0 1.416315 -2.401677 -0.216433 15 6 0 -0.300374 0.728533 -1.096454 16 1 0 0.087586 1.377572 -1.880691 17 6 0 -0.268185 -0.681134 -1.099635 18 1 0 0.065801 -1.302072 -1.936680 19 6 0 -1.402356 -1.153312 -0.262874 20 8 0 -1.795320 -2.245142 0.115588 21 6 0 -1.462428 1.124237 -0.246075 22 8 0 -1.914743 2.177951 0.172106 23 8 0 -2.131797 -0.034121 0.189897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241074 0.8803370 0.6754597 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 470.5583033880 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999477 -0.028667 0.001333 -0.014888 Ang= -3.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.488169950713E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-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 0.007257902 0.004871886 0.003147038 2 6 -0.005751318 -0.007013584 -0.003798644 3 6 -0.000600744 -0.001111242 -0.003609436 4 6 0.003103595 0.003179541 -0.000493657 5 1 -0.000529334 0.000902599 0.001699760 6 1 -0.000789032 -0.000591566 0.001374924 7 6 0.000906999 -0.000469089 -0.000127977 8 1 -0.000149598 0.000462876 0.000303498 9 1 -0.000584525 -0.000543951 -0.000293828 10 6 -0.000261420 0.001127049 0.000772660 11 1 -0.000246157 -0.000882536 -0.000475257 12 1 -0.000125692 0.000965135 0.000321923 13 1 0.002003797 0.000151974 -0.000313988 14 1 0.000693075 -0.001159587 -0.001095400 15 6 0.001838119 -0.004290535 0.010584510 16 1 0.000763840 -0.001748105 -0.000478305 17 6 -0.004569538 0.006993346 -0.005805716 18 1 -0.000677464 -0.000071224 -0.000523875 19 6 0.000191344 -0.001238485 0.002652125 20 8 0.001642300 -0.000483762 -0.001282161 21 6 -0.003229047 -0.001186642 -0.002021128 22 8 0.000152287 -0.001898436 -0.002693619 23 8 -0.001039390 0.004034337 0.002156552 ------------------------------------------------------------------- Cartesian Forces: Max 0.010584510 RMS 0.002801925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009856524 RMS 0.001261082 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 15 19 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 --- -0.04891 0.00041 0.00363 0.00780 0.01142 Eigenvalues --- 0.01217 0.01484 0.01646 0.02005 0.02394 Eigenvalues --- 0.02658 0.02797 0.02843 0.03425 0.03473 Eigenvalues --- 0.03541 0.03724 0.03854 0.03915 0.03950 Eigenvalues --- 0.04116 0.04763 0.05169 0.05916 0.06412 Eigenvalues --- 0.06572 0.06861 0.07136 0.08101 0.08472 Eigenvalues --- 0.08813 0.09345 0.10210 0.10289 0.10769 Eigenvalues --- 0.12578 0.13111 0.13899 0.18688 0.27446 Eigenvalues --- 0.28125 0.29073 0.31191 0.32125 0.32194 Eigenvalues --- 0.32252 0.32656 0.33324 0.33514 0.34779 Eigenvalues --- 0.36309 0.36529 0.36897 0.37582 0.37981 Eigenvalues --- 0.39259 0.42857 0.49616 0.61054 0.68247 Eigenvalues --- 1.13681 1.13763 1.25113 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D69 D67 1 -0.56291 -0.52930 -0.17250 -0.15697 0.15462 D81 D29 D1 D35 D13 1 0.14423 0.12772 -0.12516 -0.12140 0.12013 RFO step: Lambda0=1.549403584D-04 Lambda=-2.58022399D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04217579 RMS(Int)= 0.00097072 Iteration 2 RMS(Cart)= 0.00122838 RMS(Int)= 0.00032682 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00032682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65981 -0.00986 0.00000 -0.02613 -0.02596 2.63385 R2 2.63457 0.00012 0.00000 0.00622 0.00647 2.64104 R3 2.07836 -0.00053 0.00000 -0.00066 -0.00066 2.07770 R4 2.81704 0.00000 0.00000 -0.00288 -0.00307 2.81396 R5 2.08413 -0.00097 0.00000 -0.00154 -0.00154 2.08259 R6 4.05432 -0.00241 0.00000 0.04164 0.04168 4.09600 R7 2.64056 -0.00100 0.00000 -0.00736 -0.00729 2.63326 R8 2.81154 0.00016 0.00000 0.00646 0.00641 2.81795 R9 2.08377 0.00016 0.00000 -0.00046 -0.00046 2.08331 R10 4.12617 -0.00408 0.00000 -0.01581 -0.01581 4.11036 R11 2.07849 -0.00022 0.00000 -0.00061 -0.00061 2.07788 R12 2.12467 0.00015 0.00000 -0.00053 -0.00053 2.12414 R13 2.12643 0.00006 0.00000 0.00155 0.00155 2.12797 R14 2.87790 -0.00109 0.00000 -0.00207 -0.00239 2.87551 R15 2.12555 -0.00012 0.00000 -0.00080 -0.00080 2.12475 R16 2.12795 -0.00005 0.00000 -0.00030 -0.00030 2.12766 R17 2.05867 0.00101 0.00000 0.00635 0.00635 2.06502 R18 2.66459 0.00333 0.00000 -0.00411 -0.00388 2.66070 R19 2.82202 -0.00434 0.00000 -0.01292 -0.01299 2.80903 R20 2.06815 0.00050 0.00000 -0.00283 -0.00283 2.06533 R21 2.80894 0.00164 0.00000 0.00725 0.00742 2.81636 R22 2.30651 -0.00035 0.00000 -0.00008 -0.00008 2.30642 R23 2.66557 -0.00071 0.00000 -0.00170 -0.00177 2.66380 R24 2.30653 0.00100 0.00000 0.00013 0.00013 2.30667 R25 2.65903 0.00324 0.00000 0.00553 0.00532 2.66434 A1 2.06206 0.00086 0.00000 0.00017 -0.00002 2.06204 A2 2.10988 -0.00143 0.00000 -0.00241 -0.00241 2.10747 A3 2.09422 0.00072 0.00000 0.00563 0.00561 2.09983 A4 2.07459 0.00081 0.00000 0.01201 0.01210 2.08670 A5 2.10055 -0.00081 0.00000 -0.00175 -0.00231 2.09824 A6 1.65204 -0.00009 0.00000 -0.02036 -0.02079 1.63125 A7 2.01880 0.00006 0.00000 0.00525 0.00506 2.02386 A8 1.72604 0.00045 0.00000 0.01087 0.01072 1.73676 A9 1.73179 -0.00049 0.00000 -0.02478 -0.02435 1.70743 A10 2.09866 -0.00139 0.00000 -0.00778 -0.00766 2.09100 A11 2.08675 0.00165 0.00000 0.02157 0.02177 2.10852 A12 1.59347 -0.00062 0.00000 0.01125 0.01079 1.60426 A13 2.02197 -0.00008 0.00000 -0.00477 -0.00529 2.01668 A14 1.75347 0.00087 0.00000 -0.00710 -0.00727 1.74620 A15 1.73286 -0.00065 0.00000 -0.02568 -0.02525 1.70761 A16 2.05755 0.00036 0.00000 0.00393 0.00358 2.06113 A17 2.09663 0.00056 0.00000 0.00395 0.00394 2.10057 A18 2.11059 -0.00077 0.00000 -0.00317 -0.00315 2.10744 A19 1.91921 0.00008 0.00000 0.00584 0.00592 1.92514 A20 1.88200 -0.00025 0.00000 -0.00814 -0.00804 1.87396 A21 1.97834 0.00015 0.00000 0.00000 -0.00042 1.97792 A22 1.85257 0.00012 0.00000 0.00201 0.00199 1.85456 A23 1.91273 0.00021 0.00000 0.00720 0.00709 1.91982 A24 1.91457 -0.00032 0.00000 -0.00711 -0.00682 1.90774 A25 1.98299 -0.00057 0.00000 0.00179 0.00161 1.98460 A26 1.92845 -0.00073 0.00000 -0.00947 -0.00938 1.91907 A27 1.86950 0.00100 0.00000 0.00477 0.00480 1.87430 A28 1.90969 0.00109 0.00000 0.00995 0.00979 1.91948 A29 1.91519 -0.00074 0.00000 -0.00978 -0.00948 1.90571 A30 1.85320 -0.00003 0.00000 0.00248 0.00248 1.85568 A31 1.59643 0.00022 0.00000 -0.02283 -0.02217 1.57425 A32 1.85269 -0.00025 0.00000 0.02085 0.01946 1.87215 A33 1.69075 0.00034 0.00000 0.02450 0.02453 1.71528 A34 2.19675 -0.00073 0.00000 -0.00024 -0.00032 2.19643 A35 2.12843 -0.00139 0.00000 -0.02317 -0.02310 2.10533 A36 1.85871 0.00191 0.00000 0.01390 0.01377 1.87248 A37 1.89092 -0.00056 0.00000 -0.01180 -0.01351 1.87740 A38 1.54328 0.00039 0.00000 0.01310 0.01394 1.55722 A39 1.81007 0.00062 0.00000 -0.04574 -0.04558 1.76449 A40 2.18451 0.00064 0.00000 0.01415 0.01390 2.19841 A41 1.87432 -0.00169 0.00000 -0.00994 -0.01043 1.86389 A42 2.07507 0.00092 0.00000 0.02047 0.02029 2.09536 A43 2.35233 0.00098 0.00000 0.00432 0.00430 2.35663 A44 1.89994 -0.00014 0.00000 0.00349 0.00324 1.90318 A45 2.03056 -0.00083 0.00000 -0.00718 -0.00720 2.02337 A46 2.36345 -0.00210 0.00000 -0.01076 -0.01065 2.35280 A47 1.90548 -0.00076 0.00000 -0.00382 -0.00447 1.90102 A48 2.01335 0.00287 0.00000 0.01582 0.01593 2.02928 A49 1.88359 0.00072 0.00000 0.00126 0.00049 1.88409 D1 -0.61083 -0.00005 0.00000 0.00552 0.00547 -0.60536 D2 2.99090 -0.00022 0.00000 -0.03355 -0.03374 2.95716 D3 1.18386 0.00059 0.00000 0.00876 0.00811 1.19196 D4 2.72800 -0.00095 0.00000 -0.01454 -0.01433 2.71366 D5 0.04654 -0.00113 0.00000 -0.05361 -0.05354 -0.00700 D6 -1.76050 -0.00031 0.00000 -0.01130 -0.01170 -1.77220 D7 -0.01669 -0.00004 0.00000 0.01130 0.01133 -0.00536 D8 -2.95518 -0.00078 0.00000 -0.01397 -0.01380 -2.96898 D9 2.92951 0.00060 0.00000 0.03024 0.03011 2.95961 D10 -0.00899 -0.00014 0.00000 0.00497 0.00498 -0.00401 D11 2.78106 0.00046 0.00000 -0.02016 -0.02036 2.76070 D12 -1.48949 0.00051 0.00000 -0.01919 -0.01936 -1.50885 D13 0.63342 0.00002 0.00000 -0.03393 -0.03382 0.59960 D14 -0.79967 0.00040 0.00000 0.01520 0.01521 -0.78445 D15 1.21297 0.00044 0.00000 0.01616 0.01621 1.22918 D16 -2.94731 -0.00004 0.00000 0.00143 0.00175 -2.94556 D17 1.02921 0.00009 0.00000 -0.00584 -0.00549 1.02372 D18 3.04184 0.00013 0.00000 -0.00488 -0.00449 3.03736 D19 -1.11843 -0.00035 0.00000 -0.01962 -0.01895 -1.13738 D20 -0.89521 -0.00170 0.00000 -0.08319 -0.08250 -0.97772 D21 1.31638 -0.00098 0.00000 -0.06534 -0.06510 1.25128 D22 -2.88298 0.00015 0.00000 -0.04553 -0.04554 -2.92852 D23 1.20264 -0.00080 0.00000 -0.07346 -0.07293 1.12971 D24 -2.86895 -0.00008 0.00000 -0.05562 -0.05552 -2.92447 D25 -0.78513 0.00104 0.00000 -0.03581 -0.03596 -0.82109 D26 -3.02091 -0.00075 0.00000 -0.07159 -0.07131 -3.09223 D27 -0.80932 -0.00003 0.00000 -0.05375 -0.05391 -0.86322 D28 1.27450 0.00110 0.00000 -0.03394 -0.03435 1.24016 D29 0.60033 -0.00030 0.00000 -0.00696 -0.00690 0.59343 D30 -2.74607 0.00060 0.00000 0.01939 0.01920 -2.72686 D31 -2.96647 0.00016 0.00000 0.01596 0.01627 -2.95020 D32 -0.02968 0.00107 0.00000 0.04232 0.04237 0.01269 D33 -1.19593 -0.00072 0.00000 -0.00424 -0.00365 -1.19959 D34 1.74085 0.00018 0.00000 0.02212 0.02245 1.76330 D35 -0.52661 0.00074 0.00000 -0.02077 -0.02093 -0.54754 D36 -2.68068 0.00029 0.00000 -0.02790 -0.02776 -2.70843 D37 1.59126 0.00015 0.00000 -0.02861 -0.02850 1.56277 D38 3.02508 -0.00013 0.00000 -0.04910 -0.04934 2.97574 D39 0.87102 -0.00058 0.00000 -0.05623 -0.05616 0.81486 D40 -1.14023 -0.00072 0.00000 -0.05694 -0.05690 -1.19713 D41 1.17899 0.00017 0.00000 -0.01383 -0.01459 1.16440 D42 -0.97507 -0.00028 0.00000 -0.02096 -0.02141 -0.99648 D43 -2.98632 -0.00042 0.00000 -0.02168 -0.02216 -3.00847 D44 -1.06461 -0.00168 0.00000 -0.07328 -0.07342 -1.13802 D45 1.17183 -0.00244 0.00000 -0.07699 -0.07753 1.09430 D46 3.08176 -0.00035 0.00000 -0.04880 -0.04877 3.03299 D47 3.10499 -0.00023 0.00000 -0.06690 -0.06699 3.03800 D48 -0.94176 -0.00100 0.00000 -0.07060 -0.07111 -1.01287 D49 0.96817 0.00110 0.00000 -0.04242 -0.04235 0.92583 D50 1.03412 -0.00020 0.00000 -0.05211 -0.05226 0.98186 D51 -3.01262 -0.00096 0.00000 -0.05582 -0.05638 -3.06900 D52 -1.10269 0.00113 0.00000 -0.02764 -0.02761 -1.13031 D53 -0.07635 0.00061 0.00000 0.04249 0.04245 -0.03390 D54 2.08793 0.00008 0.00000 0.03902 0.03884 2.12677 D55 -2.16849 0.00024 0.00000 0.04215 0.04198 -2.12651 D56 -2.22756 0.00025 0.00000 0.02950 0.02965 -2.19790 D57 -0.06328 -0.00028 0.00000 0.02603 0.02604 -0.03724 D58 1.96348 -0.00013 0.00000 0.02916 0.02918 1.99266 D59 2.02823 0.00017 0.00000 0.02702 0.02712 2.05535 D60 -2.09068 -0.00036 0.00000 0.02355 0.02351 -2.06717 D61 -0.06392 -0.00020 0.00000 0.02667 0.02665 -0.03726 D62 -0.15350 0.00083 0.00000 0.08748 0.08742 -0.06608 D63 -1.92370 0.00045 0.00000 0.07273 0.07312 -1.85058 D64 1.79145 0.00048 0.00000 0.02451 0.02472 1.81616 D65 1.66202 0.00057 0.00000 0.07418 0.07376 1.73578 D66 -0.10818 0.00019 0.00000 0.05943 0.05946 -0.04872 D67 -2.67622 0.00021 0.00000 0.01121 0.01106 -2.66516 D68 -1.94170 -0.00014 0.00000 0.04773 0.04735 -1.89434 D69 2.57128 -0.00052 0.00000 0.03299 0.03306 2.60434 D70 0.00325 -0.00050 0.00000 -0.01524 -0.01535 -0.01210 D71 1.14233 0.00095 0.00000 0.05077 0.05113 1.19347 D72 -1.94977 0.00053 0.00000 0.01625 0.01682 -1.93295 D73 -0.53425 0.00073 0.00000 0.06668 0.06660 -0.46765 D74 2.65684 0.00031 0.00000 0.03216 0.03229 2.68912 D75 3.04722 0.00125 0.00000 0.08495 0.08467 3.13189 D76 -0.04488 0.00082 0.00000 0.05043 0.05035 0.00548 D77 -1.07191 -0.00154 0.00000 -0.08962 -0.08985 -1.16176 D78 2.03885 -0.00094 0.00000 -0.06247 -0.06278 1.97607 D79 -3.07156 -0.00050 0.00000 -0.05139 -0.05130 -3.12286 D80 0.03920 0.00010 0.00000 -0.02425 -0.02423 0.01497 D81 0.60135 -0.00045 0.00000 -0.09448 -0.09463 0.50671 D82 -2.57108 0.00016 0.00000 -0.06734 -0.06756 -2.63864 D83 -0.06728 0.00040 0.00000 0.05588 0.05574 -0.01154 D84 3.04989 0.00092 0.00000 0.07757 0.07721 3.12710 D85 0.06952 -0.00072 0.00000 -0.06591 -0.06555 0.00397 D86 -3.03363 -0.00092 0.00000 -0.09200 -0.09198 -3.12561 Item Value Threshold Converged? Maximum Force 0.009857 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.200383 0.001800 NO RMS Displacement 0.042165 0.001200 NO Predicted change in Energy=-1.471294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210346 0.679603 -0.772169 2 6 0 -1.318070 1.359310 0.055143 3 6 0 -1.283974 -1.351508 0.091308 4 6 0 -2.195200 -0.717736 -0.751153 5 1 0 -2.786556 1.216822 -1.539118 6 1 0 -2.762213 -1.290872 -1.498851 7 6 0 -0.972152 0.790365 1.387066 8 1 0 0.008493 1.206232 1.746055 9 1 0 -1.751838 1.146293 2.117443 10 6 0 -0.928196 -0.730602 1.399571 11 1 0 0.087864 -1.082866 1.727816 12 1 0 -1.659010 -1.115676 2.164616 13 1 0 -1.105783 -2.436846 0.016041 14 1 0 -1.176092 2.446448 -0.056662 15 6 0 0.401608 -0.689874 -1.113743 16 1 0 0.048998 -1.300132 -1.948836 17 6 0 0.419339 0.717337 -1.070636 18 1 0 0.123408 1.388029 -1.881241 19 6 0 1.520705 1.105926 -0.144814 20 8 0 1.967405 2.163356 0.269840 21 6 0 1.497176 -1.172590 -0.232650 22 8 0 1.915815 -2.271011 0.096230 23 8 0 2.152990 -0.059908 0.332765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393774 0.000000 3 C 2.393568 2.711273 0.000000 4 C 1.397579 2.394492 1.393463 0.000000 5 H 1.099469 2.172193 3.392987 2.170969 0.000000 6 H 2.171496 3.394689 2.171975 1.099565 2.508136 7 C 2.491524 1.489085 2.522666 2.888286 3.469363 8 H 3.397358 2.154619 3.309183 3.846292 4.313325 9 H 2.962750 2.118162 3.250097 3.449640 3.800796 10 C 2.889471 2.515396 1.491192 2.496213 3.985205 11 H 3.825963 3.276996 2.152271 3.389836 4.921759 12 H 3.485930 3.269812 2.120113 2.991248 4.519907 13 H 3.399057 3.802288 1.102441 2.175030 4.311938 14 H 2.168727 1.102057 3.802369 3.396022 2.510627 15 C 2.968913 2.919373 2.175108 2.622148 3.739094 16 H 3.226226 3.599644 2.437548 2.609609 3.813568 17 C 2.646838 2.167509 2.920875 2.999553 3.278220 18 H 2.679238 2.414180 3.657422 3.329758 2.935005 19 C 3.807371 2.857066 3.736437 4.183461 4.528673 20 O 4.554219 3.389237 4.791410 5.164339 5.173819 21 C 4.179405 3.797229 2.805666 3.756246 5.076073 22 O 5.146402 4.861988 3.329289 4.475620 6.078786 23 O 4.561410 3.760253 3.679573 4.529280 5.434437 6 7 8 9 10 6 H 0.000000 7 C 3.983012 0.000000 8 H 4.943861 1.124047 0.000000 9 H 4.476407 1.126076 1.800080 0.000000 10 C 3.475396 1.521653 2.179166 2.171742 0.000000 11 H 4.310173 2.179160 2.290546 2.916413 1.124372 12 H 3.829980 2.170104 2.889120 2.264364 1.125907 13 H 2.520300 3.508911 4.184086 4.203827 2.203851 14 H 4.308510 2.206480 2.488206 2.597811 3.503672 15 C 3.243343 3.214400 3.453723 4.295277 2.843727 16 H 2.847013 4.067083 4.464943 5.075690 3.534275 17 C 3.786628 2.825222 2.888177 3.880962 3.164538 18 H 3.955951 3.498469 3.633667 4.423173 4.044526 19 C 5.091311 2.942884 2.423269 3.978564 3.428567 20 O 6.117945 3.431369 2.632990 4.275608 4.246856 21 C 4.445184 3.546019 3.433693 4.632089 2.956675 22 O 5.038741 4.402117 4.295465 5.405086 3.487113 23 O 5.387886 3.406027 2.863453 4.459560 3.328905 11 12 13 14 15 11 H 0.000000 12 H 1.800955 0.000000 13 H 2.487616 2.582233 0.000000 14 H 4.151868 4.225638 4.884342 0.000000 15 C 2.885713 3.895522 2.569154 3.666480 0.000000 16 H 3.683271 4.457781 2.546838 4.372417 1.092761 17 C 3.343941 4.259851 3.668206 2.561908 1.407983 18 H 4.374000 5.080798 4.443001 2.477507 2.232516 19 C 3.217232 4.514373 4.413111 3.012887 2.327252 20 O 4.024466 5.243387 5.538119 3.173062 3.536516 21 C 2.416121 3.963791 2.904409 4.502752 1.486476 22 O 2.723081 4.288636 3.027208 5.642490 2.501371 23 O 2.693948 4.359090 4.045955 4.185243 2.357241 16 17 18 19 20 16 H 0.000000 17 C 2.231271 0.000000 18 H 2.690040 1.092924 0.000000 19 C 3.348064 1.490354 2.246598 0.000000 20 O 4.538563 2.506862 2.937449 1.220507 0.000000 21 C 2.249173 2.331476 3.340937 2.280329 3.406193 22 O 2.934264 3.539950 4.528983 3.408507 4.438065 23 O 3.342251 2.362031 3.334298 1.409622 2.231884 21 22 23 21 C 0.000000 22 O 1.220635 0.000000 23 O 1.409910 2.236332 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332649 -0.592099 -0.701403 2 6 0 1.428494 -1.333902 0.056777 3 6 0 1.311618 1.370365 0.212599 4 6 0 2.274733 0.801823 -0.618610 5 1 0 2.955225 -1.077125 -1.466897 6 1 0 2.854019 1.424400 -1.315652 7 6 0 1.012151 -0.836637 1.397211 8 1 0 0.030734 -1.295982 1.696049 9 1 0 1.772039 -1.203611 2.142829 10 6 0 0.922095 0.680313 1.475831 11 1 0 -0.116506 0.988398 1.776835 12 1 0 1.609531 1.050299 2.287131 13 1 0 1.104116 2.452566 0.178546 14 1 0 1.323842 -2.418332 -0.109324 15 6 0 -0.303308 0.717529 -1.090058 16 1 0 0.064261 1.375148 -1.881612 17 6 0 -0.280520 -0.690119 -1.110659 18 1 0 0.067901 -1.314312 -1.937381 19 6 0 -1.406215 -1.151633 -0.249862 20 8 0 -1.837355 -2.239133 0.098132 21 6 0 -1.447558 1.128271 -0.234726 22 8 0 -1.911916 2.198223 0.125170 23 8 0 -2.091977 -0.027205 0.252558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200707 0.8815658 0.6757574 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 470.5891716917 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.014041 -0.001641 0.007196 Ang= 1.82 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) = -0.502369455714E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356207 -0.000582585 -0.000938843 2 6 -0.000850631 0.000775989 0.000544647 3 6 -0.000471075 0.000470552 0.001416100 4 6 0.000179543 0.000292564 -0.000354328 5 1 -0.000292608 0.000014093 0.000181627 6 1 -0.000272421 -0.000004219 0.000198404 7 6 0.000508071 -0.000293658 0.000036310 8 1 -0.000039403 0.000064439 -0.000014688 9 1 -0.000083253 -0.000127771 -0.000002717 10 6 0.000212568 -0.000809805 -0.000487408 11 1 -0.000104597 0.000046972 0.000238156 12 1 -0.000065321 -0.000018753 -0.000075829 13 1 -0.000039645 0.000170815 -0.000546125 14 1 0.000496168 0.000122648 0.000059971 15 6 -0.000418403 -0.001911403 -0.001075835 16 1 0.000195351 -0.000195772 0.000216413 17 6 0.001391483 0.001952872 -0.000149116 18 1 -0.000566363 0.000028518 0.000254923 19 6 -0.000371761 -0.000079606 -0.000093468 20 8 0.000012241 0.000161556 -0.000662628 21 6 -0.000158466 0.000163797 0.001180168 22 8 0.000633484 0.000459479 -0.000440347 23 8 -0.000251170 -0.000700723 0.000514615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952872 RMS 0.000575321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486959 RMS 0.000233139 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 8 9 10 11 12 13 15 16 18 19 23 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04722 0.00144 0.00469 0.00799 0.01143 Eigenvalues --- 0.01212 0.01471 0.01623 0.02006 0.02381 Eigenvalues --- 0.02630 0.02811 0.02853 0.03418 0.03476 Eigenvalues --- 0.03557 0.03817 0.03851 0.03922 0.03948 Eigenvalues --- 0.04117 0.04862 0.05160 0.05885 0.06395 Eigenvalues --- 0.06579 0.06859 0.07129 0.08110 0.08466 Eigenvalues --- 0.08823 0.09481 0.10295 0.10351 0.10814 Eigenvalues --- 0.12690 0.13169 0.13933 0.18682 0.27257 Eigenvalues --- 0.28137 0.29016 0.31239 0.32125 0.32197 Eigenvalues --- 0.32253 0.32670 0.33322 0.33523 0.34780 Eigenvalues --- 0.36318 0.36549 0.36909 0.37465 0.38041 Eigenvalues --- 0.39288 0.42943 0.50011 0.60864 0.68286 Eigenvalues --- 1.13671 1.13778 1.25077 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D69 D67 1 -0.56403 -0.53023 -0.16098 -0.15774 0.15130 D81 D29 D13 D1 D35 1 0.13790 0.12787 0.12746 -0.12663 -0.11606 RFO step: Lambda0=1.552213456D-06 Lambda=-3.95861894D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04227419 RMS(Int)= 0.00069913 Iteration 2 RMS(Cart)= 0.00091451 RMS(Int)= 0.00017629 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00017629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63385 0.00061 0.00000 0.00315 0.00322 2.63707 R2 2.64104 -0.00007 0.00000 -0.00271 -0.00253 2.63851 R3 2.07770 0.00003 0.00000 0.00005 0.00005 2.07775 R4 2.81396 0.00033 0.00000 0.00311 0.00311 2.81708 R5 2.08259 0.00018 0.00000 0.00036 0.00036 2.08295 R6 4.09600 0.00012 0.00000 0.00717 0.00713 4.10312 R7 2.63326 0.00029 0.00000 0.00487 0.00496 2.63822 R8 2.81795 -0.00053 0.00000 -0.00613 -0.00617 2.81178 R9 2.08331 -0.00014 0.00000 0.00013 0.00013 2.08344 R10 4.11036 0.00025 0.00000 -0.02426 -0.02430 4.08606 R11 2.07788 0.00001 0.00000 -0.00007 -0.00007 2.07781 R12 2.12414 -0.00002 0.00000 -0.00003 -0.00003 2.12411 R13 2.12797 0.00002 0.00000 0.00008 0.00008 2.12805 R14 2.87551 0.00020 0.00000 0.00200 0.00195 2.87746 R15 2.12475 -0.00004 0.00000 -0.00100 -0.00100 2.12376 R16 2.12766 0.00000 0.00000 0.00098 0.00098 2.12864 R17 2.06502 -0.00012 0.00000 -0.00098 -0.00098 2.06404 R18 2.66070 0.00149 0.00000 0.00048 0.00036 2.66106 R19 2.80903 0.00066 0.00000 0.00790 0.00796 2.81699 R20 2.06533 -0.00002 0.00000 -0.00016 -0.00016 2.06516 R21 2.81636 -0.00067 0.00000 -0.00736 -0.00740 2.80896 R22 2.30642 -0.00008 0.00000 -0.00001 -0.00001 2.30642 R23 2.66380 0.00042 0.00000 -0.00019 -0.00024 2.66356 R24 2.30667 -0.00031 0.00000 -0.00037 -0.00037 2.30630 R25 2.66434 -0.00023 0.00000 -0.00228 -0.00226 2.66208 A1 2.06204 -0.00002 0.00000 -0.00221 -0.00235 2.05970 A2 2.10747 0.00006 0.00000 0.00087 0.00093 2.10840 A3 2.09983 0.00000 0.00000 0.00189 0.00194 2.10177 A4 2.08670 -0.00021 0.00000 0.00316 0.00311 2.08980 A5 2.09824 0.00019 0.00000 0.00671 0.00672 2.10496 A6 1.63125 -0.00001 0.00000 -0.00903 -0.00919 1.62206 A7 2.02386 0.00009 0.00000 -0.00337 -0.00343 2.02043 A8 1.73676 -0.00001 0.00000 -0.00093 -0.00108 1.73568 A9 1.70743 -0.00015 0.00000 -0.00560 -0.00533 1.70210 A10 2.09100 0.00014 0.00000 -0.00257 -0.00267 2.08833 A11 2.10852 -0.00011 0.00000 -0.01033 -0.01025 2.09827 A12 1.60426 -0.00003 0.00000 0.01674 0.01660 1.62086 A13 2.01668 -0.00001 0.00000 0.00922 0.00921 2.02589 A14 1.74620 0.00011 0.00000 0.00053 0.00038 1.74658 A15 1.70761 -0.00014 0.00000 -0.00891 -0.00862 1.69899 A16 2.06113 0.00007 0.00000 0.00039 0.00028 2.06141 A17 2.10057 -0.00007 0.00000 -0.00022 -0.00019 2.10038 A18 2.10744 0.00003 0.00000 0.00013 0.00019 2.10763 A19 1.92514 -0.00003 0.00000 -0.00284 -0.00275 1.92238 A20 1.87396 -0.00004 0.00000 0.00038 0.00046 1.87442 A21 1.97792 0.00012 0.00000 0.00439 0.00411 1.98203 A22 1.85456 0.00004 0.00000 -0.00027 -0.00031 1.85425 A23 1.91982 0.00006 0.00000 0.00077 0.00079 1.92061 A24 1.90774 -0.00016 0.00000 -0.00276 -0.00261 1.90513 A25 1.98460 0.00002 0.00000 -0.00516 -0.00550 1.97910 A26 1.91907 0.00015 0.00000 0.01017 0.01028 1.92935 A27 1.87430 -0.00009 0.00000 -0.00274 -0.00265 1.87165 A28 1.91948 -0.00005 0.00000 0.00035 0.00039 1.91987 A29 1.90571 0.00000 0.00000 -0.00032 -0.00018 1.90554 A30 1.85568 -0.00003 0.00000 -0.00232 -0.00236 1.85331 A31 1.57425 -0.00001 0.00000 -0.00191 -0.00161 1.57264 A32 1.87215 -0.00011 0.00000 0.00752 0.00681 1.87896 A33 1.71528 0.00027 0.00000 0.02164 0.02204 1.73732 A34 2.19643 0.00015 0.00000 0.00060 0.00053 2.19696 A35 2.10533 0.00022 0.00000 -0.00467 -0.00484 2.10049 A36 1.87248 -0.00041 0.00000 -0.00845 -0.00854 1.86395 A37 1.87740 -0.00017 0.00000 -0.00412 -0.00483 1.87258 A38 1.55722 -0.00006 0.00000 0.00799 0.00832 1.56554 A39 1.76449 0.00015 0.00000 -0.02402 -0.02367 1.74082 A40 2.19841 0.00008 0.00000 -0.00003 -0.00005 2.19836 A41 1.86389 -0.00001 0.00000 0.00712 0.00708 1.87097 A42 2.09536 -0.00002 0.00000 0.00207 0.00199 2.09735 A43 2.35663 -0.00061 0.00000 -0.00548 -0.00537 2.35126 A44 1.90318 0.00023 0.00000 -0.00037 -0.00062 1.90256 A45 2.02337 0.00038 0.00000 0.00588 0.00599 2.02936 A46 2.35280 0.00042 0.00000 0.00180 0.00181 2.35462 A47 1.90102 0.00006 0.00000 0.00285 0.00270 1.90372 A48 2.02928 -0.00048 0.00000 -0.00445 -0.00443 2.02485 A49 1.88409 0.00013 0.00000 -0.00068 -0.00095 1.88313 D1 -0.60536 0.00026 0.00000 0.00683 0.00682 -0.59854 D2 2.95716 0.00006 0.00000 -0.00986 -0.01004 2.94712 D3 1.19196 0.00020 0.00000 0.00098 0.00065 1.19262 D4 2.71366 0.00000 0.00000 0.00318 0.00331 2.71697 D5 -0.00700 -0.00020 0.00000 -0.01351 -0.01355 -0.02055 D6 -1.77220 -0.00006 0.00000 -0.00267 -0.00285 -1.77505 D7 -0.00536 0.00000 0.00000 0.00464 0.00466 -0.00070 D8 -2.96898 -0.00020 0.00000 0.00273 0.00288 -2.96610 D9 2.95961 0.00027 0.00000 0.00816 0.00804 2.96766 D10 -0.00401 0.00007 0.00000 0.00626 0.00627 0.00226 D11 2.76070 -0.00006 0.00000 -0.02984 -0.02996 2.73074 D12 -1.50885 -0.00004 0.00000 -0.03143 -0.03151 -1.54035 D13 0.59960 -0.00020 0.00000 -0.03190 -0.03190 0.56770 D14 -0.78445 0.00016 0.00000 -0.01155 -0.01159 -0.79605 D15 1.22918 0.00017 0.00000 -0.01313 -0.01314 1.21604 D16 -2.94556 0.00002 0.00000 -0.01361 -0.01354 -2.95909 D17 1.02372 0.00002 0.00000 -0.01946 -0.01928 1.00445 D18 3.03736 0.00003 0.00000 -0.02105 -0.02082 3.01653 D19 -1.13738 -0.00013 0.00000 -0.02153 -0.02122 -1.15860 D20 -0.97772 -0.00001 0.00000 -0.05359 -0.05343 -1.03115 D21 1.25128 0.00001 0.00000 -0.05145 -0.05136 1.19992 D22 -2.92852 -0.00001 0.00000 -0.04997 -0.04991 -2.97843 D23 1.12971 -0.00023 0.00000 -0.05258 -0.05251 1.07720 D24 -2.92447 -0.00021 0.00000 -0.05044 -0.05044 -2.97491 D25 -0.82109 -0.00023 0.00000 -0.04896 -0.04899 -0.87008 D26 -3.09223 -0.00017 0.00000 -0.05780 -0.05774 3.13322 D27 -0.86322 -0.00015 0.00000 -0.05566 -0.05566 -0.91889 D28 1.24016 -0.00017 0.00000 -0.05418 -0.05421 1.18595 D29 0.59343 -0.00001 0.00000 0.01362 0.01365 0.60708 D30 -2.72686 0.00018 0.00000 0.01549 0.01539 -2.71147 D31 -2.95020 0.00006 0.00000 0.00513 0.00533 -2.94487 D32 0.01269 0.00025 0.00000 0.00701 0.00707 0.01976 D33 -1.19959 -0.00014 0.00000 0.00346 0.00378 -1.19581 D34 1.76330 0.00005 0.00000 0.00534 0.00553 1.76883 D35 -0.54754 0.00003 0.00000 -0.03866 -0.03866 -0.58621 D36 -2.70843 -0.00003 0.00000 -0.04320 -0.04308 -2.75151 D37 1.56277 -0.00002 0.00000 -0.04422 -0.04415 1.51862 D38 2.97574 -0.00001 0.00000 -0.02641 -0.02647 2.94927 D39 0.81486 -0.00007 0.00000 -0.03095 -0.03089 0.78397 D40 -1.19713 -0.00006 0.00000 -0.03197 -0.03196 -1.22909 D41 1.16440 0.00010 0.00000 -0.01923 -0.01952 1.14488 D42 -0.99648 0.00004 0.00000 -0.02376 -0.02394 -1.02042 D43 -3.00847 0.00005 0.00000 -0.02479 -0.02501 -3.03348 D44 -1.13802 -0.00010 0.00000 -0.05527 -0.05528 -1.19331 D45 1.09430 0.00002 0.00000 -0.05353 -0.05366 1.04064 D46 3.03299 -0.00035 0.00000 -0.05219 -0.05220 2.98079 D47 3.03800 -0.00026 0.00000 -0.05650 -0.05644 2.98156 D48 -1.01287 -0.00013 0.00000 -0.05476 -0.05481 -1.06768 D49 0.92583 -0.00051 0.00000 -0.05341 -0.05336 0.87247 D50 0.98186 -0.00024 0.00000 -0.06383 -0.06381 0.91805 D51 -3.06900 -0.00012 0.00000 -0.06210 -0.06219 -3.13119 D52 -1.13031 -0.00049 0.00000 -0.06075 -0.06073 -1.19104 D53 -0.03390 0.00000 0.00000 0.04533 0.04533 0.01143 D54 2.12677 0.00017 0.00000 0.05519 0.05512 2.18188 D55 -2.12651 0.00011 0.00000 0.05241 0.05239 -2.07412 D56 -2.19790 -0.00009 0.00000 0.04526 0.04532 -2.15258 D57 -0.03724 0.00008 0.00000 0.05512 0.05511 0.01787 D58 1.99266 0.00001 0.00000 0.05234 0.05239 2.04505 D59 2.05535 -0.00008 0.00000 0.04674 0.04676 2.10211 D60 -2.06717 0.00009 0.00000 0.05660 0.05655 -2.01062 D61 -0.03726 0.00002 0.00000 0.05382 0.05382 0.01656 D62 -0.06608 0.00002 0.00000 0.05999 0.06005 -0.00603 D63 -1.85058 0.00021 0.00000 0.05275 0.05296 -1.79762 D64 1.81616 0.00012 0.00000 0.03419 0.03433 1.85049 D65 1.73578 -0.00001 0.00000 0.06388 0.06374 1.79953 D66 -0.04872 0.00018 0.00000 0.05664 0.05666 0.00794 D67 -2.66516 0.00008 0.00000 0.03808 0.03803 -2.62713 D68 -1.89434 -0.00007 0.00000 0.03608 0.03603 -1.85831 D69 2.60434 0.00012 0.00000 0.02885 0.02894 2.63328 D70 -0.01210 0.00003 0.00000 0.01028 0.01031 -0.00179 D71 1.19347 0.00043 0.00000 0.01629 0.01677 1.21023 D72 -1.93295 0.00017 0.00000 -0.00102 -0.00042 -1.93337 D73 -0.46765 0.00024 0.00000 0.00632 0.00633 -0.46132 D74 2.68912 -0.00003 0.00000 -0.01098 -0.01086 2.67827 D75 3.13189 0.00030 0.00000 0.03053 0.03031 -3.12098 D76 0.00548 0.00004 0.00000 0.01322 0.01312 0.01860 D77 -1.16176 -0.00029 0.00000 -0.05082 -0.05129 -1.21305 D78 1.97607 -0.00022 0.00000 -0.04250 -0.04309 1.93298 D79 -3.12286 -0.00016 0.00000 -0.03892 -0.03873 3.12160 D80 0.01497 -0.00009 0.00000 -0.03060 -0.03052 -0.01556 D81 0.50671 -0.00028 0.00000 -0.05527 -0.05521 0.45151 D82 -2.63864 -0.00021 0.00000 -0.04696 -0.04700 -2.68565 D83 -0.01154 0.00011 0.00000 0.03896 0.03872 0.02719 D84 3.12710 0.00016 0.00000 0.04547 0.04520 -3.11089 D85 0.00397 -0.00010 0.00000 -0.03249 -0.03230 -0.02832 D86 -3.12561 -0.00031 0.00000 -0.04623 -0.04589 3.11168 Item Value Threshold Converged? Maximum Force 0.001487 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.202284 0.001800 NO RMS Displacement 0.042276 0.001200 NO Predicted change in Energy=-2.239817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.208312 0.697353 -0.762178 2 6 0 -1.303450 1.355579 0.071684 3 6 0 -1.296775 -1.353829 0.072775 4 6 0 -2.204951 -0.698882 -0.761085 5 1 0 -2.786102 1.252129 -1.515354 6 1 0 -2.778844 -1.256307 -1.515330 7 6 0 -0.946129 0.760630 1.391018 8 1 0 0.055026 1.143213 1.729791 9 1 0 -1.696766 1.133742 2.142995 10 6 0 -0.950978 -0.762047 1.393437 11 1 0 0.041603 -1.149031 1.751284 12 1 0 -1.716430 -1.128493 2.134135 13 1 0 -1.131860 -2.439072 -0.030097 14 1 0 -1.139023 2.441234 -0.024590 15 6 0 0.406195 -0.703960 -1.090358 16 1 0 0.087402 -1.342162 -1.917437 17 6 0 0.411858 0.704202 -1.089300 18 1 0 0.091816 1.347799 -1.912497 19 6 0 1.507898 1.138636 -0.184059 20 8 0 1.957915 2.218824 0.162796 21 6 0 1.505847 -1.139831 -0.183205 22 8 0 1.956724 -2.218190 0.167969 23 8 0 2.131705 -0.001440 0.361625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395480 0.000000 3 C 2.394869 2.709417 0.000000 4 C 1.396239 2.393119 1.396088 0.000000 5 H 1.099496 2.174315 3.395772 2.170968 0.000000 6 H 2.170145 3.393722 2.174424 1.099528 2.508447 7 C 2.496671 1.490734 2.516278 2.889006 3.474776 8 H 3.395792 2.154038 3.287596 3.834746 4.314492 9 H 2.981970 2.119962 3.260953 3.471374 3.818925 10 C 2.890920 2.521034 1.487928 2.493672 3.985681 11 H 3.845614 3.302014 2.156522 3.400241 4.942915 12 H 3.458945 3.254977 2.115678 2.967409 4.486684 13 H 3.395859 3.799893 1.102511 2.171204 4.308999 14 H 2.174520 1.102248 3.799589 3.396904 2.519765 15 C 2.984465 2.918035 2.162248 2.631830 3.767979 16 H 3.280937 3.628895 2.424258 2.646855 3.892177 17 C 2.640520 2.171280 2.916392 2.987316 3.272413 18 H 2.652716 2.425654 3.628813 3.284781 2.906765 19 C 3.786710 2.831281 3.760923 4.182664 4.497073 20 O 4.530773 3.374907 4.833731 5.166818 5.124098 21 C 4.183950 3.766191 2.822412 3.781323 5.090866 22 O 5.168471 4.838371 3.367705 4.526696 6.113190 23 O 4.537290 3.704843 3.696873 4.533596 5.411036 6 7 8 9 10 6 H 0.000000 7 C 3.984186 0.000000 8 H 4.931463 1.124033 0.000000 9 H 4.501840 1.126116 1.799890 0.000000 10 C 3.470780 1.522687 2.180641 2.170726 0.000000 11 H 4.317082 2.179956 2.292384 2.895930 1.123845 12 H 3.803112 2.171261 2.908987 2.262338 1.126425 13 H 2.513445 3.506018 4.163974 4.219769 2.207166 14 H 4.310815 2.205807 2.487663 2.592111 3.508158 15 C 3.260393 3.182928 3.389485 4.272489 2.830994 16 H 2.895587 4.054109 4.413662 5.079415 3.518047 17 C 3.769041 2.828302 2.875297 3.883108 3.189231 18 H 3.896125 3.512165 3.648214 4.437550 4.058086 19 C 5.087651 2.940410 2.402848 3.960439 3.485278 20 O 6.109789 3.473950 2.689497 4.295961 4.343009 21 C 4.488507 3.478809 3.313114 4.564763 2.943553 22 O 5.117062 4.335409 4.165906 5.337055 3.475177 23 O 5.404733 3.333687 2.737646 4.372540 3.338577 11 12 13 14 15 11 H 0.000000 12 H 1.799354 0.000000 13 H 2.492899 2.596775 0.000000 14 H 4.175836 4.211466 4.880315 0.000000 15 C 2.899301 3.883699 2.549585 3.662759 0.000000 16 H 3.674087 4.440124 2.500373 4.404665 1.092242 17 C 3.411815 4.275385 3.658572 2.560492 1.408174 18 H 4.433956 5.077106 4.402408 2.504946 2.232590 19 C 3.336015 4.572767 4.448823 2.954384 2.330297 20 O 4.187838 5.347104 5.592845 3.110564 3.538487 21 C 2.426179 3.969038 2.944311 4.454719 1.490685 22 O 2.705121 4.306426 3.102801 5.597407 2.506076 23 O 2.759827 4.384083 4.092231 4.100425 2.362027 16 17 18 19 20 16 H 0.000000 17 C 2.231298 0.000000 18 H 2.689969 1.092838 0.000000 19 C 3.343168 1.486439 2.244223 0.000000 20 O 4.528444 2.500423 2.923671 1.220503 0.000000 21 C 2.249553 2.327720 3.343387 2.278468 3.406559 22 O 2.934402 3.536625 4.530176 3.404945 4.437016 23 O 3.342280 2.358176 3.339644 1.409497 2.235913 21 22 23 21 C 0.000000 22 O 1.220439 0.000000 23 O 1.408713 2.232062 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.311329 -0.698946 -0.660758 2 6 0 1.372476 -1.355831 0.135746 3 6 0 1.366300 1.353578 0.132632 4 6 0 2.308203 0.697290 -0.661830 5 1 0 2.919798 -1.254898 -1.388476 6 1 0 2.913045 1.253536 -1.392390 7 6 0 0.960772 -0.758910 1.438233 8 1 0 -0.053669 -1.140861 1.735677 9 1 0 1.679447 -1.131030 2.221285 10 6 0 0.965820 0.763768 1.438644 11 1 0 -0.040693 1.151410 1.754386 12 1 0 1.699913 1.131187 2.209970 13 1 0 1.206018 2.438692 0.021423 14 1 0 1.211974 -2.441602 0.034299 15 6 0 -0.287009 0.702251 -1.099301 16 1 0 0.065996 1.339203 -1.913347 17 6 0 -0.292991 -0.705908 -1.096438 18 1 0 0.060845 -1.350747 -1.904694 19 6 0 -1.425778 -1.138870 -0.236883 20 8 0 -1.890031 -2.218488 0.092544 21 6 0 -1.423310 1.139596 -0.239247 22 8 0 -1.888173 2.218527 0.091329 23 8 0 -2.071489 0.002087 0.280762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211294 0.8810362 0.6755129 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 470.6369798588 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 0.017152 0.000296 0.011005 Ang= 2.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503770004500E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000821482 -0.000147792 0.000403799 2 6 0.000772600 -0.000723088 0.000098325 3 6 0.000064562 -0.000501190 -0.002250587 4 6 0.000544822 0.000387796 -0.000224039 5 1 -0.000116487 0.000047773 0.000245109 6 1 -0.000171620 -0.000118934 0.000268415 7 6 -0.000403028 0.000198060 -0.000247290 8 1 -0.000052747 -0.000060535 0.000160510 9 1 -0.000057805 -0.000052202 -0.000105107 10 6 -0.000262979 0.000963731 0.001136068 11 1 0.000162854 -0.000079560 -0.000412855 12 1 0.000016162 0.000147906 0.000087143 13 1 -0.000048928 0.000002022 0.000400981 14 1 -0.000212434 -0.000074375 -0.000130626 15 6 0.001368567 -0.003123515 0.001394020 16 1 -0.000153953 -0.000356673 -0.000145629 17 6 -0.002160041 0.003402905 -0.000971237 18 1 -0.000207582 -0.000074662 -0.000054934 19 6 0.000307614 0.000389330 0.000391453 20 8 0.000316894 -0.000112797 0.000404421 21 6 -0.001114604 -0.000490310 -0.000348899 22 8 -0.000225484 -0.000332597 -0.000120937 23 8 0.000812136 0.000708707 0.000021897 ------------------------------------------------------------------- Cartesian Forces: Max 0.003402905 RMS 0.000813541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002761257 RMS 0.000354564 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 8 9 10 11 12 16 18 23 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04994 0.00197 0.00374 0.00791 0.01142 Eigenvalues --- 0.01347 0.01467 0.01624 0.01939 0.02370 Eigenvalues --- 0.02670 0.02785 0.02911 0.03424 0.03569 Eigenvalues --- 0.03634 0.03815 0.03864 0.03914 0.03946 Eigenvalues --- 0.04143 0.04826 0.05163 0.05957 0.06392 Eigenvalues --- 0.06584 0.06856 0.07120 0.08137 0.08418 Eigenvalues --- 0.08829 0.09469 0.10297 0.10357 0.10798 Eigenvalues --- 0.12698 0.13187 0.14010 0.18701 0.27123 Eigenvalues --- 0.28152 0.28965 0.31245 0.32125 0.32197 Eigenvalues --- 0.32252 0.32660 0.33323 0.33533 0.34777 Eigenvalues --- 0.36317 0.36556 0.36908 0.37378 0.38026 Eigenvalues --- 0.39311 0.42970 0.50203 0.60722 0.68268 Eigenvalues --- 1.13655 1.13678 1.24022 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D73 1 -0.56323 -0.53142 -0.15972 0.15592 -0.14983 D29 D81 D35 D13 D1 1 0.13484 0.13085 -0.12228 0.11977 -0.11850 RFO step: Lambda0=1.552452550D-05 Lambda=-9.36640344D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00607147 RMS(Int)= 0.00002818 Iteration 2 RMS(Cart)= 0.00003138 RMS(Int)= 0.00000831 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63707 -0.00055 0.00000 -0.00303 -0.00303 2.63405 R2 2.63851 -0.00003 0.00000 0.00170 0.00171 2.64022 R3 2.07775 -0.00008 0.00000 -0.00004 -0.00004 2.07771 R4 2.81708 -0.00047 0.00000 -0.00270 -0.00270 2.81438 R5 2.08295 -0.00009 0.00000 -0.00001 -0.00001 2.08293 R6 4.10312 -0.00076 0.00000 0.00046 0.00046 4.10358 R7 2.63822 -0.00042 0.00000 -0.00383 -0.00383 2.63439 R8 2.81178 0.00101 0.00000 0.00505 0.00505 2.81683 R9 2.08344 -0.00005 0.00000 -0.00028 -0.00028 2.08316 R10 4.08606 -0.00066 0.00000 0.01086 0.01085 4.09691 R11 2.07781 -0.00003 0.00000 -0.00010 -0.00010 2.07770 R12 2.12411 -0.00002 0.00000 0.00005 0.00005 2.12417 R13 2.12805 -0.00005 0.00000 0.00010 0.00010 2.12815 R14 2.87746 -0.00030 0.00000 -0.00150 -0.00150 2.87596 R15 2.12376 0.00004 0.00000 0.00038 0.00038 2.12414 R16 2.12864 0.00000 0.00000 -0.00069 -0.00069 2.12795 R17 2.06404 0.00036 0.00000 0.00100 0.00100 2.06503 R18 2.66106 0.00276 0.00000 0.00032 0.00032 2.66139 R19 2.81699 -0.00093 0.00000 -0.00455 -0.00454 2.81245 R20 2.06516 0.00006 0.00000 -0.00054 -0.00054 2.06462 R21 2.80896 0.00112 0.00000 0.00402 0.00403 2.81299 R22 2.30642 0.00013 0.00000 0.00002 0.00002 2.30643 R23 2.66356 0.00041 0.00000 0.00023 0.00022 2.66378 R24 2.30630 0.00018 0.00000 0.00007 0.00007 2.30636 R25 2.66208 0.00112 0.00000 0.00152 0.00152 2.66360 A1 2.05970 0.00042 0.00000 0.00194 0.00194 2.06163 A2 2.10840 -0.00026 0.00000 -0.00072 -0.00072 2.10768 A3 2.10177 -0.00013 0.00000 -0.00080 -0.00080 2.10097 A4 2.08980 -0.00007 0.00000 -0.00024 -0.00025 2.08955 A5 2.10496 0.00002 0.00000 -0.00285 -0.00285 2.10211 A6 1.62206 -0.00028 0.00000 -0.00439 -0.00438 1.61768 A7 2.02043 0.00000 0.00000 0.00228 0.00229 2.02272 A8 1.73568 0.00053 0.00000 0.00672 0.00671 1.74239 A9 1.70210 -0.00010 0.00000 -0.00022 -0.00024 1.70186 A10 2.08833 -0.00044 0.00000 0.00092 0.00090 2.08922 A11 2.09827 0.00034 0.00000 0.00583 0.00583 2.10410 A12 1.62086 0.00005 0.00000 -0.00243 -0.00242 1.61844 A13 2.02589 0.00003 0.00000 -0.00595 -0.00594 2.01995 A14 1.74658 0.00020 0.00000 -0.00341 -0.00341 1.74317 A15 1.69899 -0.00007 0.00000 0.00428 0.00427 1.70326 A16 2.06141 -0.00007 0.00000 -0.00077 -0.00078 2.06063 A17 2.10038 0.00021 0.00000 0.00093 0.00092 2.10130 A18 2.10763 -0.00009 0.00000 0.00072 0.00072 2.10835 A19 1.92238 0.00006 0.00000 0.00245 0.00246 1.92485 A20 1.87442 0.00002 0.00000 -0.00132 -0.00131 1.87311 A21 1.98203 -0.00001 0.00000 -0.00154 -0.00158 1.98045 A22 1.85425 0.00000 0.00000 0.00038 0.00038 1.85463 A23 1.92061 0.00001 0.00000 -0.00067 -0.00065 1.91996 A24 1.90513 -0.00007 0.00000 0.00080 0.00080 1.90593 A25 1.97910 0.00017 0.00000 0.00231 0.00228 1.98138 A26 1.92935 -0.00029 0.00000 -0.00639 -0.00638 1.92298 A27 1.87165 0.00008 0.00000 0.00194 0.00195 1.87359 A28 1.91987 0.00013 0.00000 0.00034 0.00035 1.92023 A29 1.90554 -0.00022 0.00000 0.00000 0.00000 1.90553 A30 1.85331 0.00013 0.00000 0.00191 0.00191 1.85522 A31 1.57264 -0.00005 0.00000 -0.00558 -0.00557 1.56707 A32 1.87896 -0.00045 0.00000 -0.00386 -0.00386 1.87510 A33 1.73732 0.00027 0.00000 -0.00140 -0.00140 1.73593 A34 2.19696 0.00009 0.00000 0.00092 0.00089 2.19785 A35 2.10049 -0.00017 0.00000 0.00029 0.00026 2.10075 A36 1.86395 0.00020 0.00000 0.00451 0.00450 1.86845 A37 1.87258 -0.00007 0.00000 0.00323 0.00322 1.87580 A38 1.56554 0.00003 0.00000 -0.00317 -0.00317 1.56237 A39 1.74082 0.00020 0.00000 -0.00370 -0.00369 1.73712 A40 2.19836 0.00015 0.00000 0.00108 0.00109 2.19944 A41 1.87097 -0.00054 0.00000 -0.00355 -0.00355 1.86742 A42 2.09735 0.00034 0.00000 0.00458 0.00457 2.10192 A43 2.35126 0.00066 0.00000 0.00459 0.00459 2.35586 A44 1.90256 -0.00018 0.00000 -0.00007 -0.00007 1.90248 A45 2.02936 -0.00048 0.00000 -0.00452 -0.00453 2.02483 A46 2.35462 -0.00048 0.00000 -0.00029 -0.00029 2.35432 A47 1.90372 0.00008 0.00000 -0.00160 -0.00159 1.90213 A48 2.02485 0.00039 0.00000 0.00189 0.00188 2.02673 A49 1.88313 0.00044 0.00000 0.00086 0.00085 1.88398 D1 -0.59854 -0.00011 0.00000 -0.00244 -0.00244 -0.60098 D2 2.94712 0.00004 0.00000 -0.00067 -0.00067 2.94645 D3 1.19262 0.00032 0.00000 0.00273 0.00273 1.19535 D4 2.71697 -0.00033 0.00000 -0.00507 -0.00507 2.71190 D5 -0.02055 -0.00019 0.00000 -0.00330 -0.00330 -0.02386 D6 -1.77505 0.00010 0.00000 0.00010 0.00010 -1.77495 D7 -0.00070 -0.00004 0.00000 -0.00002 -0.00002 -0.00072 D8 -2.96610 -0.00032 0.00000 -0.00567 -0.00567 -2.97176 D9 2.96766 0.00017 0.00000 0.00261 0.00261 2.97027 D10 0.00226 -0.00011 0.00000 -0.00304 -0.00304 -0.00078 D11 2.73074 0.00000 0.00000 0.00876 0.00876 2.73951 D12 -1.54035 0.00003 0.00000 0.00976 0.00976 -1.53059 D13 0.56770 -0.00005 0.00000 0.00888 0.00888 0.57657 D14 -0.79605 -0.00014 0.00000 0.00596 0.00595 -0.79009 D15 1.21604 -0.00010 0.00000 0.00696 0.00695 1.22300 D16 -2.95909 -0.00019 0.00000 0.00608 0.00607 -2.95302 D17 1.00445 0.00003 0.00000 0.00995 0.00994 1.01439 D18 3.01653 0.00007 0.00000 0.01094 0.01094 3.02747 D19 -1.15860 -0.00002 0.00000 0.01007 0.01006 -1.14855 D20 -1.03115 -0.00015 0.00000 -0.00299 -0.00299 -1.03414 D21 1.19992 0.00000 0.00000 -0.00231 -0.00231 1.19762 D22 -2.97843 0.00037 0.00000 0.00139 0.00139 -2.97704 D23 1.07720 -0.00020 0.00000 -0.00316 -0.00317 1.07402 D24 -2.97491 -0.00005 0.00000 -0.00247 -0.00249 -2.97741 D25 -0.87008 0.00032 0.00000 0.00122 0.00121 -0.86887 D26 3.13322 -0.00011 0.00000 0.00076 0.00075 3.13397 D27 -0.91889 0.00005 0.00000 0.00144 0.00143 -0.91745 D28 1.18595 0.00042 0.00000 0.00513 0.00513 1.19108 D29 0.60708 -0.00015 0.00000 -0.00702 -0.00702 0.60006 D30 -2.71147 0.00016 0.00000 -0.00133 -0.00133 -2.71280 D31 -2.94487 -0.00032 0.00000 -0.00621 -0.00620 -2.95108 D32 0.01976 -0.00002 0.00000 -0.00052 -0.00051 0.01925 D33 -1.19581 -0.00033 0.00000 -0.00177 -0.00177 -1.19757 D34 1.76883 -0.00002 0.00000 0.00393 0.00393 1.77275 D35 -0.58621 0.00006 0.00000 0.01341 0.01341 -0.57279 D36 -2.75151 -0.00001 0.00000 0.01619 0.01620 -2.73531 D37 1.51862 -0.00006 0.00000 0.01616 0.01616 1.53478 D38 2.94927 0.00015 0.00000 0.01001 0.01003 2.95930 D39 0.78397 0.00008 0.00000 0.01280 0.01281 0.79678 D40 -1.22909 0.00004 0.00000 0.01277 0.01278 -1.21631 D41 1.14488 0.00012 0.00000 0.00872 0.00873 1.15361 D42 -1.02042 0.00004 0.00000 0.01151 0.01151 -1.00891 D43 -3.03348 0.00000 0.00000 0.01148 0.01148 -3.02200 D44 -1.19331 -0.00028 0.00000 0.00081 0.00081 -1.19250 D45 1.04064 -0.00031 0.00000 -0.00142 -0.00141 1.03923 D46 2.98079 -0.00012 0.00000 0.00176 0.00176 2.98255 D47 2.98156 0.00014 0.00000 0.00100 0.00100 2.98256 D48 -1.06768 0.00010 0.00000 -0.00123 -0.00122 -1.06890 D49 0.87247 0.00030 0.00000 0.00195 0.00196 0.87443 D50 0.91805 0.00007 0.00000 0.00688 0.00688 0.92493 D51 -3.13119 0.00004 0.00000 0.00465 0.00466 -3.12653 D52 -1.19104 0.00023 0.00000 0.00783 0.00784 -1.18320 D53 0.01143 0.00002 0.00000 -0.01392 -0.01392 -0.00249 D54 2.18188 -0.00013 0.00000 -0.02036 -0.02036 2.16152 D55 -2.07412 -0.00003 0.00000 -0.01787 -0.01786 -2.09198 D56 -2.15258 -0.00005 0.00000 -0.01550 -0.01550 -2.16808 D57 0.01787 -0.00020 0.00000 -0.02194 -0.02194 -0.00407 D58 2.04505 -0.00010 0.00000 -0.01945 -0.01944 2.02561 D59 2.10211 -0.00001 0.00000 -0.01604 -0.01605 2.08606 D60 -2.01062 -0.00017 0.00000 -0.02248 -0.02249 -2.03311 D61 0.01656 -0.00007 0.00000 -0.01999 -0.01999 -0.00343 D62 -0.00603 0.00037 0.00000 0.00336 0.00336 -0.00267 D63 -1.79762 0.00031 0.00000 0.00443 0.00442 -1.79320 D64 1.85049 0.00035 0.00000 -0.00094 -0.00095 1.84955 D65 1.79953 -0.00002 0.00000 -0.00677 -0.00677 1.79276 D66 0.00794 -0.00008 0.00000 -0.00570 -0.00571 0.00223 D67 -2.62713 -0.00004 0.00000 -0.01107 -0.01108 -2.63821 D68 -1.85831 0.00017 0.00000 0.00463 0.00464 -1.85368 D69 2.63328 0.00011 0.00000 0.00569 0.00569 2.63898 D70 -0.00179 0.00014 0.00000 0.00032 0.00033 -0.00146 D71 1.21023 0.00015 0.00000 0.00120 0.00120 1.21143 D72 -1.93337 0.00005 0.00000 0.00043 0.00043 -1.93294 D73 -0.46132 0.00009 0.00000 0.00857 0.00857 -0.45275 D74 2.67827 -0.00001 0.00000 0.00780 0.00780 2.68607 D75 -3.12098 -0.00017 0.00000 -0.00219 -0.00220 -3.12318 D76 0.01860 -0.00027 0.00000 -0.00296 -0.00296 0.01563 D77 -1.21305 -0.00012 0.00000 0.00152 0.00153 -1.21152 D78 1.93298 -0.00013 0.00000 0.00334 0.00335 1.93633 D79 3.12160 0.00003 0.00000 0.00058 0.00057 3.12217 D80 -0.01556 0.00002 0.00000 0.00239 0.00239 -0.01316 D81 0.45151 0.00011 0.00000 -0.00340 -0.00341 0.44810 D82 -2.68565 0.00010 0.00000 -0.00158 -0.00159 -2.68724 D83 0.02719 -0.00019 0.00000 -0.00423 -0.00423 0.02295 D84 -3.11089 -0.00020 0.00000 -0.00282 -0.00283 -3.11371 D85 -0.02832 0.00027 0.00000 0.00446 0.00446 -0.02386 D86 3.11168 0.00020 0.00000 0.00386 0.00386 3.11554 Item Value Threshold Converged? Maximum Force 0.002761 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.028290 0.001800 NO RMS Displacement 0.006071 0.001200 NO Predicted change in Energy=-3.937995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.203167 0.698242 -0.762688 2 6 0 -1.301794 1.355991 0.072649 3 6 0 -1.298515 -1.354044 0.072679 4 6 0 -2.202095 -0.698900 -0.762626 5 1 0 -2.779942 1.253750 -1.516073 6 1 0 -2.778490 -1.255674 -1.515363 7 6 0 -0.951653 0.763567 1.393432 8 1 0 0.044314 1.150570 1.742423 9 1 0 -1.711736 1.132009 2.138265 10 6 0 -0.947870 -0.758321 1.393305 11 1 0 0.051311 -1.140698 1.738136 12 1 0 -1.703590 -1.130199 2.140708 13 1 0 -1.134519 -2.440088 -0.021219 14 1 0 -1.138445 2.441543 -0.026499 15 6 0 0.409786 -0.704618 -1.093571 16 1 0 0.085305 -1.344668 -1.917702 17 6 0 0.410951 0.703726 -1.092068 18 1 0 0.086138 1.347348 -1.912992 19 6 0 1.506863 1.136944 -0.182598 20 8 0 1.959255 2.213831 0.171388 21 6 0 1.505750 -1.142967 -0.187095 22 8 0 1.954190 -2.222795 0.162806 23 8 0 2.132323 -0.004449 0.358722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393878 0.000000 3 C 2.393347 2.710037 0.000000 4 C 1.397142 2.393909 1.394061 0.000000 5 H 1.099476 2.172421 3.394016 2.171274 0.000000 6 H 2.171475 3.394585 2.172988 1.099473 2.509424 7 C 2.493875 1.489306 2.519719 2.889810 3.471043 8 H 3.395784 2.154611 3.296108 3.839552 4.313335 9 H 2.974086 2.117779 3.258506 3.465234 3.809208 10 C 2.888884 2.517878 1.490601 2.494925 3.983641 11 H 3.836469 3.292142 2.154366 3.395119 4.933483 12 H 3.467345 3.258750 2.119183 2.977226 4.495975 13 H 3.397189 3.800922 1.102362 2.172818 4.311199 14 H 2.171337 1.102241 3.800255 3.396412 2.514795 15 C 2.984129 2.921590 2.167991 2.632771 3.766707 16 H 3.277902 3.630303 2.424183 2.642616 3.888795 17 C 2.634793 2.171523 2.917760 2.983940 3.265594 18 H 2.643001 2.422643 3.627351 3.278183 2.894948 19 C 3.780646 2.828726 3.760364 4.178891 4.490935 20 O 4.527169 3.373437 4.832446 5.164612 5.121452 21 C 4.180600 3.767567 2.824170 3.778432 5.087002 22 O 5.164553 4.839140 3.367928 4.522542 6.108765 23 O 4.532969 3.704834 3.697821 4.530658 5.406318 6 7 8 9 10 6 H 0.000000 7 C 3.984440 0.000000 8 H 4.936739 1.124061 0.000000 9 H 4.493105 1.126167 1.800208 0.000000 10 C 3.472589 1.521893 2.179490 2.170669 0.000000 11 H 4.313496 2.179675 2.291283 2.904073 1.124048 12 H 3.812874 2.170296 2.900983 2.262224 1.126062 13 H 2.517526 3.506863 4.170480 4.213838 2.205461 14 H 4.309974 2.206059 2.488898 2.594175 3.505894 15 C 3.262925 3.192847 3.408541 4.280049 2.833843 16 H 2.893289 4.059994 4.429944 5.080763 3.517673 17 C 3.767089 2.835133 2.892824 3.888994 3.187641 18 H 3.891006 3.514292 3.660946 4.437499 4.053963 19 C 5.085778 2.944076 2.417631 3.968099 3.478680 20 O 6.109731 3.474196 2.695491 4.302919 4.333375 21 C 4.486837 3.488806 3.334538 4.575481 2.943785 22 O 5.113690 4.344735 4.185977 5.347538 3.475740 23 O 5.403133 3.342361 2.758347 4.385784 3.335607 11 12 13 14 15 11 H 0.000000 12 H 1.800514 0.000000 13 H 2.487958 2.591058 0.000000 14 H 4.166762 4.215865 4.881635 0.000000 15 C 2.887427 3.886906 2.558646 3.665241 0.000000 16 H 3.661681 4.440364 2.506903 4.405633 1.092769 17 C 3.397248 4.276144 3.663162 2.560482 1.408345 18 H 4.418407 5.076795 4.406073 2.501143 2.233107 19 C 3.315947 4.565599 4.449505 2.953641 2.329120 20 O 4.165071 5.336402 5.591734 3.112355 3.538124 21 C 2.412864 3.964681 2.946363 4.457159 1.488282 22 O 2.696952 4.299444 3.101807 5.599667 2.503702 23 O 2.743074 4.376873 4.092548 4.102340 2.359348 16 17 18 19 20 16 H 0.000000 17 C 2.232406 0.000000 18 H 2.692021 1.092552 0.000000 19 C 3.345118 1.488569 2.248776 0.000000 20 O 4.531986 2.504792 2.933257 1.220512 0.000000 21 C 2.247965 2.329771 3.345995 2.279915 3.406210 22 O 2.931271 3.538477 4.532602 3.406942 4.436637 23 O 3.341942 2.359963 3.342890 1.409612 2.232893 21 22 23 21 C 0.000000 22 O 1.220475 0.000000 23 O 1.409515 2.234094 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.308580 -0.689783 -0.665390 2 6 0 1.375870 -1.352904 0.130360 3 6 0 1.363733 1.357095 0.138143 4 6 0 2.302939 0.707342 -0.661305 5 1 0 2.917574 -1.241178 -1.396100 6 1 0 2.907890 1.268215 -1.388146 7 6 0 0.969934 -0.765606 1.437390 8 1 0 -0.038234 -1.156800 1.744113 9 1 0 1.700039 -1.133918 2.211693 10 6 0 0.961185 0.756256 1.441538 11 1 0 -0.052540 1.134437 1.746213 12 1 0 1.684404 1.128235 2.220385 13 1 0 1.200176 2.442898 0.040759 14 1 0 1.220273 -2.438657 0.021436 15 6 0 -0.293181 0.705848 -1.099071 16 1 0 0.062724 1.349420 -1.907335 17 6 0 -0.289802 -0.702491 -1.101716 18 1 0 0.070499 -1.342588 -1.910498 19 6 0 -1.420661 -1.141921 -0.239221 20 8 0 -1.883663 -2.221298 0.092778 21 6 0 -1.426817 1.137985 -0.237033 22 8 0 -1.892754 2.215328 0.097324 23 8 0 -2.071518 -0.004154 0.279312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201291 0.8813140 0.6758942 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 470.6253877363 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001707 -0.000337 -0.001361 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504094394986E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 -0.000185522 -0.000334098 -0.000343142 2 6 -0.000114348 0.000461200 0.000011475 3 6 -0.000098291 -0.000229979 0.000879515 4 6 -0.000055955 0.000297613 -0.000079058 5 1 -0.000067566 -0.000002975 0.000013246 6 1 -0.000041371 0.000000500 0.000051121 7 6 0.000150046 -0.000085115 0.000170806 8 1 0.000007672 0.000026877 -0.000049905 9 1 -0.000030778 -0.000044003 0.000002644 10 6 -0.000017570 -0.000285270 -0.000410709 11 1 -0.000031123 0.000012036 0.000082381 12 1 -0.000031950 -0.000005336 -0.000051539 13 1 -0.000042462 0.000060085 -0.000140815 14 1 0.000003979 0.000049487 0.000073565 15 6 0.000119051 -0.001756880 -0.000489438 16 1 -0.000057289 -0.000057716 0.000068240 17 6 0.000392280 0.001842207 0.000194917 18 1 0.000044543 0.000051366 -0.000027137 19 6 0.000053460 -0.000089976 -0.000128833 20 8 -0.000310495 0.000119981 -0.000045534 21 6 -0.000092008 0.000204675 0.000203732 22 8 -0.000045216 -0.000028750 0.000003236 23 8 0.000450913 -0.000205930 0.000011233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842207 RMS 0.000365478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001431422 RMS 0.000158907 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 8 9 10 11 12 13 16 18 19 23 25 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 --- -0.04912 0.00023 0.00361 0.00810 0.01148 Eigenvalues --- 0.01267 0.01446 0.01611 0.01887 0.02413 Eigenvalues --- 0.02698 0.02727 0.02959 0.03393 0.03593 Eigenvalues --- 0.03702 0.03868 0.03917 0.03960 0.03988 Eigenvalues --- 0.04179 0.04810 0.05175 0.05966 0.06382 Eigenvalues --- 0.06593 0.06849 0.07133 0.08151 0.08402 Eigenvalues --- 0.08840 0.09479 0.10300 0.10378 0.10868 Eigenvalues --- 0.12850 0.13267 0.14100 0.18723 0.27175 Eigenvalues --- 0.28233 0.29006 0.31223 0.32125 0.32195 Eigenvalues --- 0.32247 0.32674 0.33335 0.33553 0.34775 Eigenvalues --- 0.36325 0.36569 0.36921 0.37392 0.38114 Eigenvalues --- 0.39345 0.43001 0.50370 0.60733 0.68260 Eigenvalues --- 1.13468 1.13664 1.22554 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D73 1 -0.56407 -0.52769 -0.15994 0.15636 -0.15073 D29 D81 D35 D1 D13 1 0.13857 0.13186 -0.13073 -0.11615 0.11304 RFO step: Lambda0=6.760735606D-07 Lambda=-3.62061308D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02426109 RMS(Int)= 0.00037301 Iteration 2 RMS(Cart)= 0.00044056 RMS(Int)= 0.00008619 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63405 0.00045 0.00000 0.00546 0.00548 2.63953 R2 2.64022 0.00003 0.00000 -0.00322 -0.00317 2.63704 R3 2.07771 0.00002 0.00000 -0.00023 -0.00023 2.07748 R4 2.81438 0.00022 0.00000 0.00423 0.00421 2.81859 R5 2.08293 0.00004 0.00000 -0.00011 -0.00011 2.08283 R6 4.10358 0.00021 0.00000 -0.01643 -0.01642 4.08716 R7 2.63439 0.00032 0.00000 0.00635 0.00637 2.64076 R8 2.81683 -0.00038 0.00000 -0.00632 -0.00632 2.81051 R9 2.08316 -0.00005 0.00000 -0.00006 -0.00006 2.08310 R10 4.09691 0.00029 0.00000 0.01509 0.01507 4.11198 R11 2.07770 -0.00001 0.00000 0.00018 0.00018 2.07788 R12 2.12417 0.00000 0.00000 -0.00049 -0.00049 2.12368 R13 2.12815 0.00001 0.00000 0.00005 0.00005 2.12820 R14 2.87596 0.00016 0.00000 0.00164 0.00162 2.87758 R15 2.12414 -0.00001 0.00000 0.00079 0.00079 2.12493 R16 2.12795 -0.00001 0.00000 -0.00031 -0.00031 2.12764 R17 2.06503 0.00000 0.00000 -0.00137 -0.00137 2.06366 R18 2.66139 0.00143 0.00000 0.00407 0.00406 2.66545 R19 2.81245 0.00008 0.00000 -0.00112 -0.00112 2.81133 R20 2.06462 0.00004 0.00000 0.00074 0.00074 2.06537 R21 2.81299 -0.00022 0.00000 -0.00099 -0.00098 2.81201 R22 2.30643 -0.00002 0.00000 -0.00012 -0.00012 2.30632 R23 2.66378 0.00041 0.00000 -0.00052 -0.00053 2.66325 R24 2.30636 0.00001 0.00000 0.00036 0.00036 2.30672 R25 2.66360 0.00024 0.00000 0.00066 0.00063 2.66423 A1 2.06163 -0.00005 0.00000 -0.00381 -0.00392 2.05771 A2 2.10768 0.00005 0.00000 0.00072 0.00077 2.10845 A3 2.10097 0.00002 0.00000 0.00352 0.00358 2.10455 A4 2.08955 -0.00019 0.00000 -0.00853 -0.00871 2.08084 A5 2.10211 0.00012 0.00000 0.00373 0.00371 2.10582 A6 1.61768 0.00010 0.00000 0.00919 0.00926 1.62694 A7 2.02272 0.00006 0.00000 -0.00144 -0.00137 2.02135 A8 1.74239 -0.00001 0.00000 0.00634 0.00628 1.74866 A9 1.70186 -0.00007 0.00000 0.00036 0.00038 1.70224 A10 2.08922 -0.00006 0.00000 0.00474 0.00459 2.09382 A11 2.10410 0.00001 0.00000 -0.00806 -0.00804 2.09607 A12 1.61844 -0.00001 0.00000 -0.00029 -0.00025 1.61819 A13 2.01995 0.00004 0.00000 0.00380 0.00393 2.02389 A14 1.74317 0.00007 0.00000 -0.01233 -0.01240 1.73077 A15 1.70326 -0.00006 0.00000 0.01100 0.01107 1.71433 A16 2.06063 0.00014 0.00000 0.00440 0.00429 2.06492 A17 2.10130 -0.00007 0.00000 -0.00024 -0.00018 2.10112 A18 2.10835 -0.00006 0.00000 -0.00457 -0.00451 2.10384 A19 1.92485 -0.00005 0.00000 -0.00238 -0.00224 1.92261 A20 1.87311 -0.00002 0.00000 -0.00387 -0.00370 1.86941 A21 1.98045 0.00008 0.00000 0.00176 0.00126 1.98171 A22 1.85463 0.00003 0.00000 0.00551 0.00543 1.86006 A23 1.91996 0.00004 0.00000 0.00110 0.00125 1.92121 A24 1.90593 -0.00009 0.00000 -0.00198 -0.00183 1.90410 A25 1.98138 0.00011 0.00000 -0.00070 -0.00118 1.98019 A26 1.92298 0.00002 0.00000 0.00211 0.00227 1.92525 A27 1.87359 -0.00007 0.00000 0.00531 0.00542 1.87902 A28 1.92023 -0.00002 0.00000 -0.00474 -0.00462 1.91560 A29 1.90553 -0.00005 0.00000 0.00334 0.00351 1.90904 A30 1.85522 0.00001 0.00000 -0.00536 -0.00543 1.84979 A31 1.56707 -0.00003 0.00000 -0.00160 -0.00152 1.56555 A32 1.87510 -0.00007 0.00000 -0.00414 -0.00430 1.87080 A33 1.73593 0.00013 0.00000 -0.00072 -0.00067 1.73525 A34 2.19785 0.00011 0.00000 0.00157 0.00159 2.19944 A35 2.10075 0.00011 0.00000 0.00421 0.00418 2.10493 A36 1.86845 -0.00021 0.00000 -0.00224 -0.00224 1.86621 A37 1.87580 -0.00018 0.00000 0.00411 0.00397 1.87977 A38 1.56237 -0.00001 0.00000 0.00495 0.00504 1.56741 A39 1.73712 0.00021 0.00000 0.00965 0.00972 1.74684 A40 2.19944 0.00008 0.00000 -0.00374 -0.00376 2.19568 A41 1.86742 -0.00008 0.00000 -0.00150 -0.00156 1.86586 A42 2.10192 0.00000 0.00000 -0.00413 -0.00425 2.09767 A43 2.35586 -0.00040 0.00000 -0.01486 -0.01489 2.34097 A44 1.90248 0.00012 0.00000 0.00404 0.00404 1.90653 A45 2.02483 0.00027 0.00000 0.01088 0.01085 2.03568 A46 2.35432 -0.00011 0.00000 -0.00833 -0.00834 2.34599 A47 1.90213 0.00012 0.00000 0.00416 0.00416 1.90628 A48 2.02673 -0.00001 0.00000 0.00418 0.00418 2.03091 A49 1.88398 0.00005 0.00000 -0.00429 -0.00430 1.87968 D1 -0.60098 0.00011 0.00000 -0.00464 -0.00454 -0.60552 D2 2.94645 0.00013 0.00000 0.01327 0.01332 2.95977 D3 1.19535 0.00013 0.00000 0.00670 0.00663 1.20198 D4 2.71190 0.00001 0.00000 -0.00779 -0.00770 2.70420 D5 -0.02386 0.00003 0.00000 0.01012 0.01016 -0.01370 D6 -1.77495 0.00003 0.00000 0.00355 0.00347 -1.77149 D7 -0.00072 0.00001 0.00000 -0.01424 -0.01422 -0.01494 D8 -2.97176 -0.00006 0.00000 -0.01116 -0.01117 -2.98293 D9 2.97027 0.00012 0.00000 -0.01138 -0.01135 2.95892 D10 -0.00078 0.00004 0.00000 -0.00831 -0.00830 -0.00907 D11 2.73951 0.00002 0.00000 0.04589 0.04579 2.78530 D12 -1.53059 0.00002 0.00000 0.04903 0.04901 -1.48158 D13 0.57657 -0.00005 0.00000 0.04498 0.04495 0.62152 D14 -0.79009 0.00002 0.00000 0.03004 0.03003 -0.76007 D15 1.22300 0.00002 0.00000 0.03318 0.03325 1.25624 D16 -2.95302 -0.00006 0.00000 0.02913 0.02918 -2.92384 D17 1.01439 -0.00004 0.00000 0.03345 0.03344 1.04783 D18 3.02747 -0.00004 0.00000 0.03660 0.03667 3.06414 D19 -1.14855 -0.00012 0.00000 0.03254 0.03260 -1.11594 D20 -1.03414 0.00008 0.00000 0.01949 0.01949 -1.01465 D21 1.19762 0.00012 0.00000 0.01838 0.01839 1.21601 D22 -2.97704 0.00014 0.00000 0.01599 0.01599 -2.96104 D23 1.07402 -0.00009 0.00000 0.01383 0.01374 1.08777 D24 -2.97741 -0.00005 0.00000 0.01273 0.01264 -2.96476 D25 -0.86887 -0.00003 0.00000 0.01033 0.01024 -0.85863 D26 3.13397 -0.00005 0.00000 0.01396 0.01394 -3.13527 D27 -0.91745 -0.00001 0.00000 0.01285 0.01284 -0.90461 D28 1.19108 0.00001 0.00000 0.01046 0.01044 1.20152 D29 0.60006 -0.00002 0.00000 -0.00151 -0.00159 0.59847 D30 -2.71280 0.00005 0.00000 -0.00415 -0.00420 -2.71700 D31 -2.95108 -0.00001 0.00000 0.00074 0.00070 -2.95038 D32 0.01925 0.00006 0.00000 -0.00190 -0.00191 0.01733 D33 -1.19757 -0.00009 0.00000 0.01218 0.01221 -1.18536 D34 1.77275 -0.00001 0.00000 0.00954 0.00960 1.78236 D35 -0.57279 0.00005 0.00000 0.04191 0.04189 -0.53091 D36 -2.73531 -0.00001 0.00000 0.04703 0.04709 -2.68823 D37 1.53478 0.00001 0.00000 0.04934 0.04933 1.58412 D38 2.95930 0.00004 0.00000 0.04249 0.04243 3.00173 D39 0.79678 -0.00002 0.00000 0.04761 0.04764 0.84442 D40 -1.21631 0.00000 0.00000 0.04993 0.04988 -1.16643 D41 1.15361 0.00007 0.00000 0.03536 0.03526 1.18887 D42 -1.00891 0.00001 0.00000 0.04048 0.04047 -0.96845 D43 -3.02200 0.00003 0.00000 0.04280 0.04271 -2.97929 D44 -1.19250 -0.00007 0.00000 0.01524 0.01519 -1.17731 D45 1.03923 0.00001 0.00000 0.01531 0.01529 1.05451 D46 2.98255 -0.00019 0.00000 0.01133 0.01130 2.99385 D47 2.98256 -0.00003 0.00000 0.01240 0.01247 2.99503 D48 -1.06890 0.00006 0.00000 0.01247 0.01256 -1.05634 D49 0.87443 -0.00014 0.00000 0.00849 0.00857 0.88300 D50 0.92493 -0.00007 0.00000 0.00849 0.00850 0.93343 D51 -3.12653 0.00002 0.00000 0.00856 0.00859 -3.11794 D52 -1.18320 -0.00019 0.00000 0.00457 0.00460 -1.17860 D53 -0.00249 -0.00001 0.00000 -0.05839 -0.05842 -0.06091 D54 2.16152 0.00007 0.00000 -0.05979 -0.05986 2.10167 D55 -2.09198 0.00004 0.00000 -0.06701 -0.06701 -2.15899 D56 -2.16808 -0.00003 0.00000 -0.05740 -0.05737 -2.22545 D57 -0.00407 0.00005 0.00000 -0.05880 -0.05880 -0.06287 D58 2.02561 0.00002 0.00000 -0.06602 -0.06595 1.95966 D59 2.08606 -0.00004 0.00000 -0.06353 -0.06357 2.02249 D60 -2.03311 0.00004 0.00000 -0.06493 -0.06501 -2.09812 D61 -0.00343 0.00001 0.00000 -0.07215 -0.07216 -0.07559 D62 -0.00267 -0.00008 0.00000 -0.02357 -0.02357 -0.02624 D63 -1.79320 0.00004 0.00000 -0.03169 -0.03166 -1.82486 D64 1.84955 0.00004 0.00000 -0.01165 -0.01164 1.83791 D65 1.79276 -0.00013 0.00000 -0.02829 -0.02832 1.76444 D66 0.00223 -0.00001 0.00000 -0.03641 -0.03641 -0.03418 D67 -2.63821 -0.00001 0.00000 -0.01637 -0.01638 -2.65459 D68 -1.85368 -0.00012 0.00000 -0.02013 -0.02014 -1.87382 D69 2.63898 0.00000 0.00000 -0.02825 -0.02823 2.61074 D70 -0.00146 0.00001 0.00000 -0.00822 -0.00821 -0.00967 D71 1.21143 0.00006 0.00000 0.00126 0.00137 1.21280 D72 -1.93294 0.00001 0.00000 0.00842 0.00857 -1.92437 D73 -0.45275 -0.00001 0.00000 0.00264 0.00264 -0.45011 D74 2.68607 -0.00005 0.00000 0.00980 0.00984 2.69591 D75 -3.12318 -0.00003 0.00000 -0.00420 -0.00424 -3.12742 D76 0.01563 -0.00008 0.00000 0.00296 0.00296 0.01859 D77 -1.21152 -0.00003 0.00000 0.03064 0.03052 -1.18100 D78 1.93633 -0.00008 0.00000 0.01877 0.01867 1.95500 D79 3.12217 0.00011 0.00000 0.02279 0.02280 -3.13821 D80 -0.01316 0.00006 0.00000 0.01093 0.01095 -0.00221 D81 0.44810 0.00008 0.00000 0.04141 0.04137 0.48947 D82 -2.68724 0.00004 0.00000 0.02954 0.02952 -2.65771 D83 0.02295 -0.00011 0.00000 -0.00910 -0.00912 0.01383 D84 -3.11371 -0.00014 0.00000 -0.01835 -0.01854 -3.13225 D85 -0.02386 0.00012 0.00000 0.00396 0.00396 -0.01990 D86 3.11554 0.00008 0.00000 0.00959 0.00968 3.12521 Item Value Threshold Converged? Maximum Force 0.001431 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.116697 0.001800 NO RMS Displacement 0.024275 0.001200 NO Predicted change in Energy=-1.967847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.204011 0.697988 -0.773030 2 6 0 -1.299194 1.360114 0.059967 3 6 0 -1.300346 -1.351617 0.082726 4 6 0 -2.209436 -0.697320 -0.752894 5 1 0 -2.776061 1.248614 -1.533389 6 1 0 -2.793915 -1.261970 -1.493573 7 6 0 -0.970774 0.772819 1.391095 8 1 0 0.003983 1.186764 1.767163 9 1 0 -1.765348 1.118019 2.110679 10 6 0 -0.926716 -0.749291 1.390221 11 1 0 0.094501 -1.100155 1.703961 12 1 0 -1.641836 -1.144200 2.165011 13 1 0 -1.151318 -2.440109 -0.007306 14 1 0 -1.133874 2.445248 -0.039854 15 6 0 0.409076 -0.704703 -1.098041 16 1 0 0.070455 -1.334999 -1.923039 17 6 0 0.417613 0.705666 -1.081138 18 1 0 0.113785 1.356810 -1.904685 19 6 0 1.513626 1.120809 -0.164238 20 8 0 1.947041 2.199087 0.208543 21 6 0 1.508233 -1.155249 -0.202448 22 8 0 1.945692 -2.244763 0.131631 23 8 0 2.143195 -0.027462 0.356654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396778 0.000000 3 C 2.397875 2.711827 0.000000 4 C 1.395464 2.392137 1.397430 0.000000 5 H 1.099353 2.175397 3.398641 2.171842 0.000000 6 H 2.169932 3.394555 2.173362 1.099568 2.510964 7 C 2.491969 1.491535 2.516679 2.879632 3.469590 8 H 3.400988 2.154725 3.313907 3.847036 4.315798 9 H 2.946969 2.116915 3.229229 3.419462 3.783891 10 C 2.899267 2.521489 1.487258 2.498202 3.994896 11 H 3.827788 3.270784 2.153424 3.392129 4.923137 12 H 3.513087 3.289408 2.120271 3.006001 4.548647 13 H 3.397373 3.803694 1.102330 2.170905 4.309919 14 H 2.176157 1.102185 3.802489 3.397204 2.521777 15 C 2.983521 2.919356 2.175966 2.641172 3.761659 16 H 3.260176 3.615507 2.429499 2.640791 3.863876 17 C 2.639678 2.162834 2.922049 2.996248 3.270914 18 H 2.662117 2.419995 3.644879 3.308086 2.915609 19 C 3.790808 2.831870 3.753973 4.184889 4.504700 20 O 4.521948 3.356187 4.813403 5.156534 5.123029 21 C 4.188174 3.778566 2.829841 3.785994 5.089709 22 O 5.167033 4.850728 3.367026 4.521289 6.104992 23 O 4.549797 3.723362 3.699513 4.541498 5.422150 6 7 8 9 10 6 H 0.000000 7 C 3.973099 0.000000 8 H 4.945395 1.123801 0.000000 9 H 4.439925 1.126194 1.803681 0.000000 10 C 3.473548 1.522748 2.180962 2.170072 0.000000 11 H 4.312001 2.177321 2.289582 2.923142 1.124466 12 H 3.837498 2.173530 2.881041 2.266240 1.125900 13 H 2.509009 3.508707 4.199722 4.186069 2.205083 14 H 4.314221 2.207088 2.478671 2.604821 3.506153 15 C 3.275079 3.206689 3.457042 4.283261 2.824495 16 H 2.897307 4.063316 4.470045 5.065408 3.509287 17 C 3.788879 2.836206 2.918109 3.888837 3.167292 18 H 3.934685 3.518449 3.677423 4.439742 4.046568 19 C 5.098988 2.951677 2.452280 3.990856 3.445125 20 O 6.111692 3.456345 2.688786 4.309138 4.283431 21 C 4.492980 3.521690 3.409861 4.608106 2.937749 22 O 5.105981 4.381532 4.268557 5.384864 3.474366 23 O 5.415016 3.377472 2.835507 4.434573 3.318682 11 12 13 14 15 11 H 0.000000 12 H 1.797046 0.000000 13 H 2.505190 2.576616 0.000000 14 H 4.137594 4.243065 4.885497 0.000000 15 C 2.847201 3.879034 2.576076 3.663693 0.000000 16 H 3.634675 4.436271 2.526664 4.391704 1.092044 17 C 3.334991 4.266242 3.675671 2.552946 1.410496 18 H 4.365705 5.089174 4.429123 2.493781 2.233318 19 C 3.230598 4.529085 4.450471 2.962915 2.329058 20 O 4.068560 5.280661 5.582882 3.100699 3.536170 21 C 2.374040 3.940548 2.960094 4.468864 1.487691 22 O 2.685006 4.268048 3.106274 5.613318 2.499013 23 O 2.676388 4.340936 4.099653 4.124402 2.362617 16 17 18 19 20 16 H 0.000000 17 C 2.234643 0.000000 18 H 2.692221 1.092945 0.000000 19 C 3.347703 1.488051 2.245975 0.000000 20 O 4.533761 2.496545 2.921641 1.220450 0.000000 21 C 2.249434 2.329067 3.339542 2.276385 3.407791 22 O 2.926748 3.537070 4.524798 3.406067 4.444516 23 O 3.347075 2.362701 3.338917 1.409330 2.240074 21 22 23 21 C 0.000000 22 O 1.220664 0.000000 23 O 1.409850 2.237425 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322236 -0.642171 -0.684109 2 6 0 1.397622 -1.338378 0.097796 3 6 0 1.340527 1.371884 0.170078 4 6 0 2.297333 0.752318 -0.638296 5 1 0 2.937039 -1.166404 -1.429612 6 1 0 2.900165 1.342804 -1.343258 7 6 0 1.001578 -0.783450 1.424401 8 1 0 0.020933 -1.224256 1.751441 9 1 0 1.772533 -1.126112 2.170406 10 6 0 0.925444 0.737187 1.449455 11 1 0 -0.115167 1.061138 1.726236 12 1 0 1.599089 1.131674 2.260770 13 1 0 1.172422 2.458642 0.093730 14 1 0 1.259578 -2.424543 -0.028694 15 6 0 -0.304057 0.713026 -1.093284 16 1 0 0.055320 1.365743 -1.891638 17 6 0 -0.283490 -0.697290 -1.102503 18 1 0 0.068146 -1.326250 -1.924264 19 6 0 -1.407812 -1.152104 -0.240332 20 8 0 -1.833534 -2.245909 0.094109 21 6 0 -1.448920 1.123907 -0.236728 22 8 0 -1.922869 2.197708 0.098452 23 8 0 -2.082701 -0.027051 0.274441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199147 0.8813589 0.6750744 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 470.5453562184 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.005517 0.000270 -0.007544 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) = -0.502506908159E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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 0.001431799 0.000328895 0.000996991 2 6 0.000248933 -0.001239586 0.000047264 3 6 -0.001515606 0.001112398 -0.003175196 4 6 0.001724628 -0.001265085 0.000587520 5 1 -0.000127973 -0.000074639 0.000159151 6 1 -0.000095473 -0.000034243 0.000081739 7 6 -0.000364784 0.000197654 -0.000876533 8 1 0.000004059 -0.000187394 -0.000091150 9 1 0.000305011 0.000124455 0.000184804 10 6 0.000646697 0.001269251 0.001386239 11 1 -0.000220177 -0.000376282 0.000307813 12 1 -0.000453817 0.000368497 -0.000167885 13 1 0.000583834 0.000116808 -0.000091485 14 1 -0.000077117 -0.000142419 -0.000205744 15 6 -0.001070855 -0.000387384 0.000745208 16 1 0.000245013 -0.000185794 -0.000193785 17 6 -0.001245220 0.000117500 -0.000388002 18 1 -0.000332437 0.000051701 0.000159231 19 6 -0.001054188 0.001306002 0.000245718 20 8 0.001451478 -0.000569284 0.000782717 21 6 -0.000676492 -0.001641561 -0.000198047 22 8 0.000842101 0.000569623 0.000344971 23 8 -0.000249414 0.000540889 -0.000641538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003175196 RMS 0.000802047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002392039 RMS 0.000456928 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 18 19 23 25 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05290 0.00124 0.00335 0.00795 0.01145 Eigenvalues --- 0.01231 0.01400 0.01594 0.01872 0.02420 Eigenvalues --- 0.02701 0.02778 0.02963 0.03414 0.03605 Eigenvalues --- 0.03675 0.03875 0.03932 0.03975 0.03987 Eigenvalues --- 0.04305 0.04808 0.05162 0.06085 0.06482 Eigenvalues --- 0.06580 0.06904 0.07153 0.08192 0.08596 Eigenvalues --- 0.08851 0.09452 0.10331 0.10374 0.10939 Eigenvalues --- 0.12907 0.13242 0.14068 0.18719 0.27275 Eigenvalues --- 0.28268 0.28995 0.31229 0.32125 0.32196 Eigenvalues --- 0.32248 0.32690 0.33338 0.33554 0.34775 Eigenvalues --- 0.36331 0.36575 0.36940 0.37401 0.38120 Eigenvalues --- 0.39380 0.43065 0.50509 0.60761 0.68221 Eigenvalues --- 1.13416 1.13665 1.22189 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D81 D67 1 -0.57124 -0.53142 -0.16632 0.14582 0.13962 D73 D29 D13 D82 D35 1 -0.13893 0.13234 0.11979 0.11902 -0.11374 RFO step: Lambda0=2.580106230D-05 Lambda=-3.32432005D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02074607 RMS(Int)= 0.00027465 Iteration 2 RMS(Cart)= 0.00032418 RMS(Int)= 0.00006186 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63953 -0.00132 0.00000 -0.00447 -0.00446 2.63507 R2 2.63704 0.00001 0.00000 0.00261 0.00264 2.63969 R3 2.07748 -0.00008 0.00000 0.00021 0.00021 2.07769 R4 2.81859 -0.00092 0.00000 -0.00319 -0.00320 2.81539 R5 2.08283 -0.00013 0.00000 0.00008 0.00008 2.08290 R6 4.08716 -0.00132 0.00000 0.01347 0.01348 4.10064 R7 2.64076 -0.00239 0.00000 -0.00600 -0.00599 2.63477 R8 2.81051 0.00156 0.00000 0.00457 0.00458 2.81509 R9 2.08310 -0.00003 0.00000 -0.00010 -0.00010 2.08300 R10 4.11198 -0.00112 0.00000 -0.01175 -0.01176 4.10022 R11 2.07788 0.00001 0.00000 -0.00012 -0.00012 2.07776 R12 2.12368 -0.00010 0.00000 0.00034 0.00034 2.12401 R13 2.12820 -0.00006 0.00000 -0.00004 -0.00004 2.12816 R14 2.87758 -0.00057 0.00000 -0.00126 -0.00127 2.87631 R15 2.12493 0.00000 0.00000 -0.00075 -0.00075 2.12418 R16 2.12764 0.00004 0.00000 0.00040 0.00040 2.12805 R17 2.06366 0.00018 0.00000 0.00097 0.00097 2.06463 R18 2.66545 0.00087 0.00000 -0.00264 -0.00264 2.66281 R19 2.81133 0.00026 0.00000 0.00122 0.00122 2.81255 R20 2.06537 0.00000 0.00000 -0.00059 -0.00059 2.06478 R21 2.81201 0.00091 0.00000 0.00060 0.00061 2.81262 R22 2.30632 0.00025 0.00000 0.00012 0.00012 2.30643 R23 2.66325 -0.00054 0.00000 0.00053 0.00052 2.66377 R24 2.30672 -0.00011 0.00000 -0.00027 -0.00027 2.30645 R25 2.66423 -0.00005 0.00000 -0.00048 -0.00050 2.66373 A1 2.05771 0.00045 0.00000 0.00335 0.00327 2.06098 A2 2.10845 -0.00014 0.00000 -0.00041 -0.00037 2.10808 A3 2.10455 -0.00030 0.00000 -0.00324 -0.00320 2.10135 A4 2.08084 0.00009 0.00000 0.00716 0.00702 2.08786 A5 2.10582 0.00003 0.00000 -0.00211 -0.00214 2.10368 A6 1.62694 -0.00060 0.00000 -0.00816 -0.00810 1.61884 A7 2.02135 -0.00010 0.00000 0.00096 0.00100 2.02235 A8 1.74866 0.00069 0.00000 -0.00509 -0.00513 1.74353 A9 1.70224 -0.00011 0.00000 -0.00140 -0.00139 1.70085 A10 2.09382 -0.00010 0.00000 -0.00356 -0.00366 2.09016 A11 2.09607 0.00009 0.00000 0.00596 0.00597 2.10203 A12 1.61819 -0.00015 0.00000 -0.00033 -0.00030 1.61790 A13 2.02389 0.00003 0.00000 -0.00227 -0.00217 2.02171 A14 1.73077 0.00035 0.00000 0.01095 0.01090 1.74167 A15 1.71433 -0.00024 0.00000 -0.01076 -0.01072 1.70361 A16 2.06492 -0.00014 0.00000 -0.00324 -0.00332 2.06160 A17 2.10112 0.00012 0.00000 -0.00015 -0.00011 2.10101 A18 2.10384 0.00005 0.00000 0.00381 0.00385 2.10769 A19 1.92261 0.00015 0.00000 0.00142 0.00153 1.92414 A20 1.86941 0.00004 0.00000 0.00293 0.00304 1.87245 A21 1.98171 -0.00012 0.00000 -0.00028 -0.00064 1.98107 A22 1.86006 -0.00008 0.00000 -0.00425 -0.00430 1.85575 A23 1.92121 -0.00002 0.00000 -0.00087 -0.00076 1.92045 A24 1.90410 0.00002 0.00000 0.00086 0.00097 1.90507 A25 1.98019 -0.00015 0.00000 0.00121 0.00085 1.98105 A26 1.92525 -0.00002 0.00000 -0.00119 -0.00107 1.92417 A27 1.87902 0.00008 0.00000 -0.00522 -0.00513 1.87388 A28 1.91560 0.00019 0.00000 0.00414 0.00423 1.91983 A29 1.90904 -0.00010 0.00000 -0.00350 -0.00339 1.90565 A30 1.84979 0.00000 0.00000 0.00456 0.00451 1.85430 A31 1.56555 0.00005 0.00000 0.00027 0.00033 1.56588 A32 1.87080 -0.00039 0.00000 0.00367 0.00356 1.87436 A33 1.73525 0.00041 0.00000 0.00085 0.00088 1.73613 A34 2.19944 0.00012 0.00000 -0.00083 -0.00082 2.19862 A35 2.10493 -0.00021 0.00000 -0.00324 -0.00326 2.10167 A36 1.86621 0.00006 0.00000 0.00153 0.00153 1.86774 A37 1.87977 0.00010 0.00000 -0.00331 -0.00341 1.87636 A38 1.56741 -0.00006 0.00000 -0.00347 -0.00341 1.56401 A39 1.74684 -0.00008 0.00000 -0.00832 -0.00827 1.73858 A40 2.19568 -0.00002 0.00000 0.00287 0.00286 2.19854 A41 1.86586 -0.00003 0.00000 0.00166 0.00162 1.86748 A42 2.09767 0.00007 0.00000 0.00326 0.00318 2.10085 A43 2.34097 0.00227 0.00000 0.01348 0.01347 2.35444 A44 1.90653 -0.00063 0.00000 -0.00364 -0.00362 1.90291 A45 2.03568 -0.00164 0.00000 -0.00982 -0.00983 2.02584 A46 2.34599 0.00146 0.00000 0.00847 0.00846 2.35445 A47 1.90628 -0.00053 0.00000 -0.00351 -0.00351 1.90277 A48 2.03091 -0.00092 0.00000 -0.00493 -0.00494 2.02597 A49 1.87968 0.00113 0.00000 0.00402 0.00401 1.88369 D1 -0.60552 -0.00022 0.00000 0.00434 0.00441 -0.60111 D2 2.95977 -0.00024 0.00000 -0.01201 -0.01197 2.94780 D3 1.20198 0.00025 0.00000 -0.00500 -0.00505 1.19693 D4 2.70420 -0.00026 0.00000 0.00669 0.00675 2.71095 D5 -0.01370 -0.00028 0.00000 -0.00966 -0.00963 -0.02332 D6 -1.77149 0.00021 0.00000 -0.00265 -0.00270 -1.77419 D7 -0.01494 0.00008 0.00000 0.01191 0.01192 -0.00302 D8 -2.98293 -0.00015 0.00000 0.00881 0.00881 -2.97412 D9 2.95892 0.00013 0.00000 0.00984 0.00987 2.96879 D10 -0.00907 -0.00009 0.00000 0.00674 0.00675 -0.00232 D11 2.78530 -0.00022 0.00000 -0.03881 -0.03887 2.74642 D12 -1.48158 -0.00021 0.00000 -0.04148 -0.04149 -1.52307 D13 0.62152 -0.00023 0.00000 -0.03856 -0.03858 0.58294 D14 -0.76007 -0.00017 0.00000 -0.02406 -0.02407 -0.78413 D15 1.25624 -0.00016 0.00000 -0.02673 -0.02668 1.22956 D16 -2.92384 -0.00018 0.00000 -0.02381 -0.02377 -2.94761 D17 1.04783 0.00006 0.00000 -0.02813 -0.02814 1.01969 D18 3.06414 0.00006 0.00000 -0.03080 -0.03076 3.03338 D19 -1.11594 0.00004 0.00000 -0.02788 -0.02784 -1.14379 D20 -1.01465 0.00000 0.00000 -0.01639 -0.01638 -1.03103 D21 1.21601 -0.00001 0.00000 -0.01549 -0.01548 1.20053 D22 -2.96104 0.00004 0.00000 -0.01372 -0.01372 -2.97476 D23 1.08777 0.00007 0.00000 -0.01185 -0.01193 1.07584 D24 -2.96476 0.00005 0.00000 -0.01096 -0.01102 -2.97578 D25 -0.85863 0.00010 0.00000 -0.00919 -0.00926 -0.86789 D26 -3.13527 0.00010 0.00000 -0.01249 -0.01250 3.13541 D27 -0.90461 0.00009 0.00000 -0.01159 -0.01160 -0.91621 D28 1.20152 0.00014 0.00000 -0.00982 -0.00984 1.19168 D29 0.59847 -0.00017 0.00000 0.00157 0.00152 0.59999 D30 -2.71700 0.00007 0.00000 0.00427 0.00423 -2.71276 D31 -2.95038 -0.00011 0.00000 0.00141 0.00139 -2.94899 D32 0.01733 0.00013 0.00000 0.00410 0.00410 0.02143 D33 -1.18536 -0.00046 0.00000 -0.01039 -0.01037 -1.19573 D34 1.78236 -0.00022 0.00000 -0.00770 -0.00765 1.77470 D35 -0.53091 -0.00010 0.00000 -0.03555 -0.03556 -0.56647 D36 -2.68823 -0.00022 0.00000 -0.04097 -0.04093 -2.72915 D37 1.58412 -0.00026 0.00000 -0.04286 -0.04287 1.54125 D38 3.00173 -0.00017 0.00000 -0.03727 -0.03730 2.96443 D39 0.84442 -0.00029 0.00000 -0.04269 -0.04267 0.80175 D40 -1.16643 -0.00033 0.00000 -0.04457 -0.04461 -1.21103 D41 1.18887 -0.00009 0.00000 -0.03018 -0.03025 1.15863 D42 -0.96845 -0.00022 0.00000 -0.03560 -0.03561 -1.00406 D43 -2.97929 -0.00026 0.00000 -0.03749 -0.03755 -3.01684 D44 -1.17731 -0.00002 0.00000 -0.01279 -0.01282 -1.19013 D45 1.05451 0.00003 0.00000 -0.01272 -0.01273 1.04178 D46 2.99385 0.00015 0.00000 -0.00963 -0.00965 2.98420 D47 2.99503 0.00007 0.00000 -0.01074 -0.01069 2.98434 D48 -1.05634 0.00012 0.00000 -0.01067 -0.01060 -1.06694 D49 0.88300 0.00024 0.00000 -0.00758 -0.00751 0.87548 D50 0.93343 0.00001 0.00000 -0.00830 -0.00829 0.92514 D51 -3.11794 0.00006 0.00000 -0.00823 -0.00820 -3.12613 D52 -1.17860 0.00018 0.00000 -0.00514 -0.00511 -1.18372 D53 -0.06091 0.00013 0.00000 0.04967 0.04965 -0.01126 D54 2.10167 0.00014 0.00000 0.05216 0.05212 2.15378 D55 -2.15899 0.00020 0.00000 0.05800 0.05801 -2.10099 D56 -2.22545 0.00003 0.00000 0.04868 0.04870 -2.17675 D57 -0.06287 0.00004 0.00000 0.05116 0.05117 -0.01170 D58 1.95966 0.00009 0.00000 0.05700 0.05706 2.01671 D59 2.02249 0.00012 0.00000 0.05380 0.05377 2.07626 D60 -2.09812 0.00013 0.00000 0.05629 0.05624 -2.04188 D61 -0.07559 0.00018 0.00000 0.06213 0.06212 -0.01347 D62 -0.02624 0.00034 0.00000 0.01979 0.01979 -0.00645 D63 -1.82486 0.00034 0.00000 0.02567 0.02569 -1.79917 D64 1.83791 0.00028 0.00000 0.00974 0.00975 1.84766 D65 1.76444 0.00015 0.00000 0.02274 0.02273 1.78717 D66 -0.03418 0.00015 0.00000 0.02862 0.02863 -0.00555 D67 -2.65459 0.00009 0.00000 0.01269 0.01269 -2.64190 D68 -1.87382 0.00002 0.00000 0.01673 0.01673 -1.85710 D69 2.61074 0.00002 0.00000 0.02261 0.02262 2.63337 D70 -0.00967 -0.00004 0.00000 0.00668 0.00669 -0.00298 D71 1.21280 0.00033 0.00000 -0.00393 -0.00385 1.20895 D72 -1.92437 0.00018 0.00000 -0.00991 -0.00980 -1.93417 D73 -0.45011 0.00007 0.00000 -0.00405 -0.00405 -0.45416 D74 2.69591 -0.00008 0.00000 -0.01003 -0.01000 2.68590 D75 -3.12742 0.00008 0.00000 0.00085 0.00082 -3.12660 D76 0.01859 -0.00006 0.00000 -0.00513 -0.00513 0.01346 D77 -1.18100 -0.00010 0.00000 -0.02023 -0.02031 -1.20131 D78 1.95500 0.00020 0.00000 -0.01264 -0.01272 1.94229 D79 -3.13821 -0.00017 0.00000 -0.01381 -0.01380 3.13117 D80 -0.00221 0.00013 0.00000 -0.00622 -0.00621 -0.00842 D81 0.48947 -0.00020 0.00000 -0.02856 -0.02859 0.46088 D82 -2.65771 0.00010 0.00000 -0.02098 -0.02099 -2.67871 D83 0.01383 -0.00016 0.00000 0.00303 0.00302 0.01685 D84 -3.13225 0.00009 0.00000 0.00921 0.00909 -3.12316 D85 -0.01990 0.00013 0.00000 0.00119 0.00119 -0.01871 D86 3.12521 0.00001 0.00000 -0.00362 -0.00354 3.12167 Item Value Threshold Converged? Maximum Force 0.002392 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.101933 0.001800 NO RMS Displacement 0.020740 0.001200 NO Predicted change in Energy=-1.631766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202935 0.698186 -0.764368 2 6 0 -1.301054 1.356821 0.070625 3 6 0 -1.299141 -1.353674 0.074768 4 6 0 -2.203040 -0.698672 -0.760637 5 1 0 -2.779085 1.252552 -1.519053 6 1 0 -2.781156 -1.256671 -1.511190 7 6 0 -0.954363 0.764748 1.393078 8 1 0 0.038445 1.155937 1.746111 9 1 0 -1.719986 1.129523 2.134039 10 6 0 -0.944960 -0.757299 1.393115 11 1 0 0.056968 -1.135533 1.734601 12 1 0 -1.695777 -1.131999 2.144117 13 1 0 -1.137054 -2.439822 -0.020233 14 1 0 -1.135985 2.442087 -0.028613 15 6 0 0.409431 -0.704821 -1.094655 16 1 0 0.081652 -1.343730 -1.918086 17 6 0 0.411876 0.704271 -1.090756 18 1 0 0.090850 1.348834 -1.912540 19 6 0 1.507931 1.134984 -0.180588 20 8 0 1.955059 2.211814 0.180195 21 6 0 1.506568 -1.144720 -0.190265 22 8 0 1.953340 -2.225171 0.160011 23 8 0 2.136786 -0.007549 0.354343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394419 0.000000 3 C 2.393976 2.710498 0.000000 4 C 1.396862 2.393664 1.394261 0.000000 5 H 1.099464 2.173137 3.394542 2.171243 0.000000 6 H 2.171070 3.394581 2.172795 1.099505 2.509236 7 C 2.493579 1.489841 2.518834 2.887781 3.471033 8 H 3.396443 2.154498 3.298586 3.840262 4.313827 9 H 2.969858 2.117746 3.253302 3.457570 3.805510 10 C 2.890617 2.518985 1.489680 2.494965 3.985503 11 H 3.835952 3.290116 2.154452 3.394804 4.932789 12 H 3.473625 3.263342 2.118648 2.980384 4.503161 13 H 3.396606 3.801270 1.102278 2.171665 4.310030 14 H 2.172766 1.102225 3.800672 3.396886 2.517178 15 C 2.983617 2.921301 2.169741 2.633744 3.765376 16 H 3.274114 3.627646 2.424490 2.641137 3.883777 17 C 2.635109 2.169966 2.919102 2.985801 3.265928 18 H 2.646335 2.422891 3.631117 3.283457 2.898384 19 C 3.781814 2.828907 3.760090 4.179720 4.492641 20 O 4.524619 3.368276 4.828419 5.161964 5.120522 21 C 4.181663 3.769417 2.825934 3.779613 5.087181 22 O 5.164795 4.840427 3.368294 4.522531 6.108164 23 O 4.536822 3.709548 3.700785 4.533754 5.409553 6 7 8 9 10 6 H 0.000000 7 C 3.982220 0.000000 8 H 4.937695 1.123979 0.000000 9 H 4.484161 1.126172 1.800906 0.000000 10 C 3.472172 1.522075 2.179945 2.170191 0.000000 11 H 4.313326 2.179563 2.291574 2.906475 1.124070 12 H 3.815083 2.170576 2.898377 2.261674 1.126113 13 H 2.515128 3.507149 4.175076 4.209623 2.205751 14 H 4.311083 2.206277 2.486586 2.596333 3.506262 15 C 3.264641 3.195056 3.416139 4.280619 2.833042 16 H 2.892890 4.059903 4.435824 5.077656 3.515947 17 C 3.770612 2.835436 2.896768 3.889084 3.185404 18 H 3.898482 3.515784 3.664107 4.438696 4.054140 19 C 5.087906 2.945572 2.423221 3.972024 3.474759 20 O 6.109247 3.468403 2.690795 4.300559 4.323993 21 C 4.487979 3.494169 3.346335 4.580962 2.944006 22 O 5.113351 4.349115 4.196955 5.352017 3.474958 23 O 5.406170 3.351211 2.773762 4.397152 3.337414 11 12 13 14 15 11 H 0.000000 12 H 1.799953 0.000000 13 H 2.491245 2.589785 0.000000 14 H 4.163103 4.219978 4.881917 0.000000 15 C 2.883476 3.886390 2.560514 3.664395 0.000000 16 H 3.658698 4.439096 2.507690 4.402858 1.092557 17 C 3.390203 4.275335 3.664768 2.558130 1.409099 18 H 4.413033 5.079669 4.409364 2.499902 2.233367 19 C 3.305826 4.561492 4.449821 2.953288 2.329615 20 O 4.150139 5.326038 5.589191 3.106634 3.538498 21 C 2.409674 3.962892 2.948718 4.458072 1.488336 22 O 2.694971 4.295085 3.103079 5.600251 2.503859 23 O 2.739179 4.376782 4.095644 4.105899 2.359988 16 17 18 19 20 16 H 0.000000 17 C 2.233345 0.000000 18 H 2.692585 1.092633 0.000000 19 C 3.346221 1.488374 2.248001 0.000000 20 O 4.533688 2.503880 2.932498 1.220513 0.000000 21 C 2.248412 2.329807 3.344891 2.279724 3.406568 22 O 2.932344 3.538666 4.531870 3.406616 4.437031 23 O 3.342587 2.360151 3.341315 1.409606 2.233590 21 22 23 21 C 0.000000 22 O 1.220522 0.000000 23 O 1.409585 2.233667 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310372 -0.682412 -0.668698 2 6 0 1.378932 -1.350866 0.125023 3 6 0 1.360672 1.359508 0.143555 4 6 0 2.301986 0.714381 -0.657508 5 1 0 2.920306 -1.229240 -1.402033 6 1 0 2.907075 1.279871 -1.380694 7 6 0 0.974735 -0.768182 1.435264 8 1 0 -0.029371 -1.167032 1.745131 9 1 0 1.711470 -1.132682 2.205086 10 6 0 0.956254 0.753761 1.443041 11 1 0 -0.061084 1.124322 1.745104 12 1 0 1.673369 1.128573 2.226235 13 1 0 1.196140 2.445221 0.047778 14 1 0 1.224556 -2.436492 0.013297 15 6 0 -0.294567 0.707385 -1.098499 16 1 0 0.062908 1.352751 -1.904350 17 6 0 -0.288759 -0.701697 -1.102226 18 1 0 0.069562 -1.339810 -1.913562 19 6 0 -1.418652 -1.143771 -0.240153 20 8 0 -1.873772 -2.225149 0.096207 21 6 0 -1.430500 1.135921 -0.237594 22 8 0 -1.897711 2.211816 0.099800 23 8 0 -2.075738 -0.007873 0.274592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201352 0.8812268 0.6757543 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 470.6020267883 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.004668 -0.000250 0.006323 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504141166410E-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 0.000082210 -0.000064698 -0.000037252 2 6 -0.000010681 -0.000011960 0.000027510 3 6 -0.000096372 -0.000238346 0.000097142 4 6 -0.000067881 0.000208149 -0.000164582 5 1 -0.000051044 0.000003878 0.000045237 6 1 -0.000031815 -0.000010933 0.000030933 7 6 0.000025063 0.000037337 -0.000066758 8 1 0.000022540 -0.000021525 -0.000034398 9 1 0.000041112 0.000025464 0.000029310 10 6 0.000049700 0.000057535 0.000067472 11 1 -0.000023185 -0.000043889 0.000039504 12 1 -0.000063808 0.000042109 -0.000040644 13 1 0.000064009 -0.000018563 -0.000009154 14 1 -0.000094708 0.000006998 0.000019903 15 6 0.000135448 -0.001137186 -0.000030779 16 1 0.000021140 -0.000061881 -0.000028585 17 6 0.000127613 0.001169716 -0.000012553 18 1 -0.000072933 0.000035017 0.000024631 19 6 -0.000041670 -0.000077612 0.000098794 20 8 -0.000043668 0.000069542 -0.000073218 21 6 -0.000093112 0.000055709 0.000121635 22 8 -0.000050922 -0.000037303 -0.000094387 23 8 0.000172963 0.000012443 -0.000009760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169716 RMS 0.000209449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000912720 RMS 0.000089935 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 16 18 19 23 25 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04844 0.00039 0.00407 0.00860 0.01143 Eigenvalues --- 0.01297 0.01370 0.01634 0.01884 0.02423 Eigenvalues --- 0.02678 0.02781 0.02988 0.03389 0.03625 Eigenvalues --- 0.03656 0.03865 0.03935 0.03965 0.04095 Eigenvalues --- 0.04363 0.04822 0.05152 0.06042 0.06416 Eigenvalues --- 0.06574 0.06860 0.07154 0.08239 0.08492 Eigenvalues --- 0.08844 0.09479 0.10342 0.10425 0.11135 Eigenvalues --- 0.12918 0.13300 0.14160 0.18735 0.27302 Eigenvalues --- 0.28326 0.28995 0.31129 0.32125 0.32192 Eigenvalues --- 0.32242 0.32717 0.33348 0.33593 0.34765 Eigenvalues --- 0.36333 0.36583 0.36950 0.37408 0.38135 Eigenvalues --- 0.39417 0.43136 0.50649 0.60706 0.68048 Eigenvalues --- 1.12610 1.13666 1.19290 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D81 D67 1 -0.55793 -0.52627 -0.16754 0.14927 0.14199 D29 D73 D35 D63 D13 1 0.14159 -0.14078 -0.12399 -0.12289 0.12011 RFO step: Lambda0=9.229873810D-13 Lambda=-3.74407899D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02890896 RMS(Int)= 0.00038763 Iteration 2 RMS(Cart)= 0.00048374 RMS(Int)= 0.00008933 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63507 0.00005 0.00000 0.00022 0.00026 2.63533 R2 2.63969 0.00004 0.00000 -0.00068 -0.00060 2.63909 R3 2.07769 0.00000 0.00000 0.00025 0.00025 2.07793 R4 2.81539 -0.00003 0.00000 -0.00032 -0.00033 2.81506 R5 2.08290 -0.00001 0.00000 0.00040 0.00040 2.08330 R6 4.10064 -0.00001 0.00000 0.01541 0.01539 4.11603 R7 2.63477 0.00023 0.00000 0.00638 0.00642 2.64119 R8 2.81509 0.00008 0.00000 0.00057 0.00055 2.81564 R9 2.08300 0.00003 0.00000 -0.00016 -0.00016 2.08285 R10 4.10022 0.00007 0.00000 -0.01142 -0.01142 4.08879 R11 2.07776 0.00000 0.00000 -0.00032 -0.00032 2.07744 R12 2.12401 0.00000 0.00000 0.00049 0.00049 2.12450 R13 2.12816 0.00000 0.00000 -0.00010 -0.00010 2.12805 R14 2.87631 0.00004 0.00000 0.00100 0.00096 2.87727 R15 2.12418 0.00001 0.00000 -0.00036 -0.00036 2.12382 R16 2.12805 0.00000 0.00000 0.00013 0.00013 2.12818 R17 2.06463 0.00005 0.00000 0.00079 0.00079 2.06542 R18 2.66281 0.00091 0.00000 -0.00216 -0.00221 2.66060 R19 2.81255 -0.00008 0.00000 0.00022 0.00023 2.81278 R20 2.06478 0.00002 0.00000 -0.00048 -0.00048 2.06430 R21 2.81262 -0.00005 0.00000 -0.00198 -0.00199 2.81063 R22 2.30643 0.00002 0.00000 -0.00004 -0.00004 2.30639 R23 2.66377 0.00018 0.00000 0.00033 0.00032 2.66409 R24 2.30645 -0.00001 0.00000 -0.00024 -0.00024 2.30622 R25 2.66373 0.00019 0.00000 -0.00006 -0.00005 2.66368 A1 2.06098 0.00006 0.00000 0.00164 0.00153 2.06251 A2 2.10808 -0.00003 0.00000 -0.00097 -0.00092 2.10716 A3 2.10135 -0.00002 0.00000 -0.00067 -0.00062 2.10073 A4 2.08786 -0.00003 0.00000 0.00604 0.00592 2.09378 A5 2.10368 0.00001 0.00000 -0.00390 -0.00386 2.09981 A6 1.61884 0.00004 0.00000 -0.00162 -0.00161 1.61723 A7 2.02235 0.00001 0.00000 0.00101 0.00108 2.02342 A8 1.74353 0.00002 0.00000 -0.00996 -0.01004 1.73349 A9 1.70085 -0.00003 0.00000 0.00338 0.00346 1.70431 A10 2.09016 -0.00009 0.00000 -0.00710 -0.00724 2.08292 A11 2.10203 0.00008 0.00000 0.00381 0.00381 2.10584 A12 1.61790 0.00002 0.00000 0.01122 0.01121 1.62911 A13 2.02171 0.00002 0.00000 -0.00190 -0.00185 2.01987 A14 1.74167 0.00002 0.00000 0.00232 0.00227 1.74393 A15 1.70361 -0.00004 0.00000 -0.00044 -0.00039 1.70322 A16 2.06160 0.00000 0.00000 -0.00205 -0.00217 2.05943 A17 2.10101 0.00001 0.00000 0.00116 0.00122 2.10223 A18 2.10769 -0.00001 0.00000 0.00078 0.00084 2.10853 A19 1.92414 -0.00001 0.00000 0.00042 0.00057 1.92470 A20 1.87245 -0.00002 0.00000 0.00317 0.00329 1.87574 A21 1.98107 0.00005 0.00000 0.00057 0.00013 1.98120 A22 1.85575 0.00001 0.00000 -0.00465 -0.00471 1.85104 A23 1.92045 0.00001 0.00000 -0.00144 -0.00134 1.91911 A24 1.90507 -0.00004 0.00000 0.00170 0.00185 1.90693 A25 1.98105 0.00004 0.00000 -0.00012 -0.00057 1.98048 A26 1.92417 -0.00003 0.00000 -0.00027 -0.00013 1.92404 A27 1.87388 -0.00001 0.00000 -0.00344 -0.00331 1.87057 A28 1.91983 0.00003 0.00000 0.00081 0.00092 1.92076 A29 1.90565 -0.00005 0.00000 -0.00074 -0.00058 1.90506 A30 1.85430 0.00001 0.00000 0.00394 0.00387 1.85817 A31 1.56588 0.00001 0.00000 -0.00197 -0.00184 1.56404 A32 1.87436 -0.00010 0.00000 0.00657 0.00630 1.88066 A33 1.73613 0.00011 0.00000 0.01039 0.01051 1.74664 A34 2.19862 0.00005 0.00000 -0.00209 -0.00209 2.19654 A35 2.10167 0.00002 0.00000 -0.00326 -0.00332 2.09834 A36 1.86774 -0.00008 0.00000 -0.00180 -0.00184 1.86590 A37 1.87636 -0.00006 0.00000 -0.00578 -0.00605 1.87030 A38 1.56401 -0.00002 0.00000 0.00561 0.00572 1.56972 A39 1.73858 0.00010 0.00000 -0.00564 -0.00553 1.73305 A40 2.19854 0.00004 0.00000 0.00101 0.00104 2.19958 A41 1.86748 -0.00008 0.00000 0.00023 0.00022 1.86771 A42 2.10085 0.00004 0.00000 0.00129 0.00127 2.10212 A43 2.35444 -0.00014 0.00000 -0.01262 -0.01260 2.34183 A44 1.90291 0.00003 0.00000 0.00280 0.00276 1.90566 A45 2.02584 0.00010 0.00000 0.00982 0.00985 2.03569 A46 2.35445 -0.00014 0.00000 -0.01146 -0.01146 2.34298 A47 1.90277 0.00004 0.00000 0.00326 0.00326 1.90603 A48 2.02597 0.00010 0.00000 0.00821 0.00821 2.03418 A49 1.88369 0.00009 0.00000 -0.00458 -0.00461 1.87908 D1 -0.60111 0.00003 0.00000 0.00541 0.00547 -0.59564 D2 2.94780 0.00006 0.00000 -0.00370 -0.00368 2.94411 D3 1.19693 0.00007 0.00000 -0.00606 -0.00616 1.19078 D4 2.71095 -0.00004 0.00000 0.00548 0.00554 2.71650 D5 -0.02332 -0.00001 0.00000 -0.00363 -0.00361 -0.02693 D6 -1.77419 0.00000 0.00000 -0.00599 -0.00608 -1.78027 D7 -0.00302 0.00001 0.00000 0.00920 0.00920 0.00618 D8 -2.97412 -0.00006 0.00000 0.00982 0.00982 -2.96430 D9 2.96879 0.00008 0.00000 0.00910 0.00909 2.97788 D10 -0.00232 0.00001 0.00000 0.00972 0.00972 0.00740 D11 2.74642 0.00000 0.00000 -0.04082 -0.04090 2.70552 D12 -1.52307 -0.00001 0.00000 -0.04435 -0.04437 -1.56744 D13 0.58294 -0.00004 0.00000 -0.03967 -0.03967 0.54327 D14 -0.78413 -0.00003 0.00000 -0.03331 -0.03332 -0.81745 D15 1.22956 -0.00004 0.00000 -0.03683 -0.03679 1.19277 D16 -2.94761 -0.00007 0.00000 -0.03216 -0.03209 -2.97971 D17 1.01969 -0.00004 0.00000 -0.03450 -0.03445 0.98524 D18 3.03338 -0.00005 0.00000 -0.03803 -0.03792 2.99547 D19 -1.14379 -0.00009 0.00000 -0.03336 -0.03322 -1.17701 D20 -1.03103 0.00000 0.00000 -0.02865 -0.02860 -1.05963 D21 1.20053 0.00003 0.00000 -0.02672 -0.02668 1.17385 D22 -2.97476 0.00007 0.00000 -0.02485 -0.02481 -2.99957 D23 1.07584 -0.00002 0.00000 -0.02441 -0.02446 1.05138 D24 -2.97578 0.00000 0.00000 -0.02248 -0.02254 -2.99832 D25 -0.86789 0.00005 0.00000 -0.02061 -0.02067 -0.88856 D26 3.13541 -0.00002 0.00000 -0.02485 -0.02484 3.11057 D27 -0.91621 0.00001 0.00000 -0.02292 -0.02292 -0.93913 D28 1.19168 0.00005 0.00000 -0.02105 -0.02105 1.17063 D29 0.59999 -0.00006 0.00000 0.00824 0.00817 0.60817 D30 -2.71276 0.00001 0.00000 0.00765 0.00758 -2.70519 D31 -2.94899 -0.00005 0.00000 -0.00677 -0.00680 -2.95579 D32 0.02143 0.00002 0.00000 -0.00735 -0.00739 0.01404 D33 -1.19573 -0.00007 0.00000 0.00011 0.00022 -1.19551 D34 1.77470 0.00000 0.00000 -0.00048 -0.00037 1.77433 D35 -0.56647 0.00003 0.00000 -0.04250 -0.04248 -0.60895 D36 -2.72915 -0.00002 0.00000 -0.04327 -0.04318 -2.77233 D37 1.54125 -0.00001 0.00000 -0.04588 -0.04585 1.49540 D38 2.96443 0.00000 0.00000 -0.02953 -0.02960 2.93484 D39 0.80175 -0.00004 0.00000 -0.03030 -0.03029 0.77146 D40 -1.21103 -0.00004 0.00000 -0.03291 -0.03296 -1.24400 D41 1.15863 0.00004 0.00000 -0.02971 -0.02983 1.12880 D42 -1.00406 -0.00001 0.00000 -0.03048 -0.03052 -1.03458 D43 -3.01684 0.00000 0.00000 -0.03309 -0.03319 -3.05004 D44 -1.19013 -0.00008 0.00000 -0.03055 -0.03060 -1.22073 D45 1.04178 -0.00005 0.00000 -0.03201 -0.03207 1.00971 D46 2.98420 -0.00012 0.00000 -0.02783 -0.02786 2.95635 D47 2.98434 0.00001 0.00000 -0.02620 -0.02615 2.95819 D48 -1.06694 0.00004 0.00000 -0.02766 -0.02762 -1.09455 D49 0.87548 -0.00003 0.00000 -0.02348 -0.02340 0.85208 D50 0.92514 -0.00001 0.00000 -0.02467 -0.02467 0.90047 D51 -3.12613 0.00003 0.00000 -0.02612 -0.02614 3.13091 D52 -1.18372 -0.00004 0.00000 -0.02194 -0.02192 -1.20564 D53 -0.01126 0.00003 0.00000 0.05496 0.05496 0.04370 D54 2.15378 0.00005 0.00000 0.05513 0.05508 2.20886 D55 -2.10099 0.00005 0.00000 0.05992 0.05993 -2.04106 D56 -2.17675 0.00000 0.00000 0.05509 0.05515 -2.12160 D57 -0.01170 0.00001 0.00000 0.05527 0.05527 0.04357 D58 2.01671 0.00002 0.00000 0.06005 0.06012 2.07683 D59 2.07626 0.00001 0.00000 0.06053 0.06052 2.13678 D60 -2.04188 0.00003 0.00000 0.06071 0.06064 -1.98124 D61 -0.01347 0.00003 0.00000 0.06549 0.06549 0.05203 D62 -0.00645 0.00001 0.00000 0.03513 0.03512 0.02867 D63 -1.79917 0.00007 0.00000 0.03191 0.03196 -1.76721 D64 1.84766 0.00006 0.00000 0.02650 0.02653 1.87419 D65 1.78717 -0.00004 0.00000 0.03686 0.03679 1.82396 D66 -0.00555 0.00002 0.00000 0.03363 0.03363 0.02808 D67 -2.64190 0.00002 0.00000 0.02823 0.02819 -2.61371 D68 -1.85710 -0.00004 0.00000 0.02151 0.02146 -1.83563 D69 2.63337 0.00002 0.00000 0.01829 0.01831 2.65167 D70 -0.00298 0.00001 0.00000 0.01288 0.01287 0.00989 D71 1.20895 0.00009 0.00000 -0.02131 -0.02114 1.18781 D72 -1.93417 0.00004 0.00000 -0.01745 -0.01726 -1.95143 D73 -0.45416 0.00000 0.00000 -0.02455 -0.02455 -0.47871 D74 2.68590 -0.00004 0.00000 -0.02069 -0.02067 2.66523 D75 -3.12660 0.00000 0.00000 -0.01060 -0.01066 -3.13726 D76 0.01346 -0.00005 0.00000 -0.00674 -0.00678 0.00668 D77 -1.20131 -0.00005 0.00000 -0.02267 -0.02284 -1.22415 D78 1.94229 -0.00002 0.00000 -0.02348 -0.02371 1.91858 D79 3.13117 0.00000 0.00000 -0.01420 -0.01414 3.11703 D80 -0.00842 0.00003 0.00000 -0.01502 -0.01501 -0.02342 D81 0.46088 -0.00001 0.00000 -0.01917 -0.01915 0.44173 D82 -2.67871 0.00002 0.00000 -0.01999 -0.02002 -2.69873 D83 0.01685 -0.00006 0.00000 0.01070 0.01064 0.02748 D84 -3.12316 -0.00003 0.00000 0.01008 0.00997 -3.11320 D85 -0.01871 0.00006 0.00000 -0.00265 -0.00258 -0.02129 D86 3.12167 0.00003 0.00000 0.00037 0.00051 3.12218 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.119661 0.001800 NO RMS Displacement 0.028904 0.001200 NO Predicted change in Energy=-2.060020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.207236 0.703768 -0.754300 2 6 0 -1.299364 1.352264 0.082369 3 6 0 -1.302316 -1.358720 0.060300 4 6 0 -2.207908 -0.692688 -0.770212 5 1 0 -2.789109 1.268363 -1.497106 6 1 0 -2.784115 -1.240907 -1.529143 7 6 0 -0.931473 0.746673 1.392719 8 1 0 0.082658 1.107148 1.717532 9 1 0 -1.659744 1.132753 2.159989 10 6 0 -0.965421 -0.775530 1.389364 11 1 0 0.015590 -1.183645 1.755642 12 1 0 -1.749612 -1.129211 2.116170 13 1 0 -1.140734 -2.444316 -0.040727 14 1 0 -1.136087 2.438663 -0.009486 15 6 0 0.417277 -0.706627 -1.079592 16 1 0 0.111502 -1.360049 -1.900651 17 6 0 0.410334 0.701144 -1.099634 18 1 0 0.075962 1.330279 -1.927690 19 6 0 1.508058 1.154493 -0.204312 20 8 0 1.947317 2.246960 0.116873 21 6 0 1.511748 -1.121086 -0.159885 22 8 0 1.949364 -2.197872 0.212127 23 8 0 2.137680 0.028242 0.363672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394558 0.000000 3 C 2.395059 2.711075 0.000000 4 C 1.396547 2.394613 1.397657 0.000000 5 H 1.099594 2.172814 3.396710 2.170690 0.000000 6 H 2.171389 3.394995 2.176221 1.099334 2.509480 7 C 2.497820 1.489665 2.519037 2.894706 3.474776 8 H 3.393565 2.154953 3.277968 3.830793 4.313576 9 H 2.996140 2.120039 3.277787 3.495539 3.829909 10 C 2.885432 2.519377 1.489973 2.492871 3.979327 11 H 3.847479 3.310556 2.154463 3.400724 4.945610 12 H 3.436397 3.239874 2.116447 2.954960 4.459224 13 H 3.399565 3.801886 1.102195 2.176972 4.315341 14 H 2.170707 1.102434 3.801661 3.396007 2.512986 15 C 2.997181 2.921650 2.163696 2.643389 3.788907 16 H 3.309079 3.644111 2.417480 2.665130 3.935091 17 C 2.640253 2.178108 2.919188 2.984372 3.273555 18 H 2.642414 2.435640 3.616969 3.263159 2.897908 19 C 3.782731 2.828943 3.779479 4.188164 4.488868 20 O 4.516713 3.367879 4.854301 5.166657 5.098658 21 C 4.185005 3.752132 2.832650 3.793661 5.098530 22 O 5.160505 4.813993 3.361644 4.529180 6.114686 23 O 4.537014 3.693973 3.721461 4.548578 5.410513 6 7 8 9 10 6 H 0.000000 7 C 3.989992 0.000000 8 H 4.926728 1.124236 0.000000 9 H 4.528594 1.126117 1.797885 0.000000 10 C 3.470145 1.522585 2.179597 2.171978 0.000000 11 H 4.316415 2.180543 2.292092 2.887203 1.123878 12 H 3.790907 2.170639 2.918464 2.264172 1.126185 13 H 2.522751 3.504422 4.147417 4.231778 2.204710 14 H 4.308665 2.207007 2.498172 2.585777 3.509551 15 C 3.276654 3.169153 3.350471 4.265234 2.830609 16 H 2.921782 4.046277 4.379399 5.083322 3.510787 17 C 3.763050 2.830962 2.865071 3.885441 3.204431 18 H 3.866507 3.518613 3.652050 4.445313 4.064696 19 C 5.090763 2.944170 2.393217 3.952893 3.518933 20 O 6.104182 3.487990 2.708917 4.292630 4.386197 21 C 4.510395 3.445059 3.245308 4.529897 2.942100 22 O 5.133578 4.285249 4.083380 5.283265 3.450350 23 O 5.423795 3.315838 2.687023 4.343631 3.365610 11 12 13 14 15 11 H 0.000000 12 H 1.802465 0.000000 13 H 2.480589 2.598546 0.000000 14 H 4.190842 4.198161 4.883082 0.000000 15 C 2.903008 3.884184 2.554643 3.667549 0.000000 16 H 3.661802 4.433044 2.490592 4.423030 1.092975 17 C 3.443960 4.284503 3.663471 2.568815 1.407931 18 H 4.459865 5.072929 4.391872 2.525289 2.232655 19 C 3.396435 4.605687 4.471497 2.945939 2.328022 20 O 4.264527 5.391011 5.618627 3.091941 3.535001 21 C 2.431389 3.977055 2.966614 4.439084 1.488457 22 O 2.674057 4.295328 3.110206 5.573740 2.497927 23 O 2.812387 4.418369 4.126146 4.082515 2.362802 16 17 18 19 20 16 H 0.000000 17 C 2.231467 0.000000 18 H 2.690698 1.092379 0.000000 19 C 3.339289 1.487321 2.247628 0.000000 20 O 4.522292 2.496347 2.919334 1.220489 0.000000 21 C 2.246788 2.327394 3.346013 2.276015 3.407352 22 O 2.922929 3.534632 4.531699 3.406834 4.445852 23 O 3.340645 2.361734 3.346090 1.409777 2.240504 21 22 23 21 C 0.000000 22 O 1.220396 0.000000 23 O 1.409559 2.239198 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.295231 -0.759514 -0.636301 2 6 0 1.340688 -1.369682 0.176924 3 6 0 1.399018 1.339377 0.090177 4 6 0 2.324617 0.635854 -0.685561 5 1 0 2.895865 -1.353304 -1.340402 6 1 0 2.942617 1.154045 -1.432615 7 6 0 0.931162 -0.724965 1.455881 8 1 0 -0.102572 -1.057884 1.746512 9 1 0 1.619175 -1.105779 2.261957 10 6 0 0.995798 0.795764 1.417549 11 1 0 0.008876 1.231455 1.732604 12 1 0 1.756207 1.152283 2.167858 13 1 0 1.263598 2.425028 -0.043453 14 1 0 1.159555 -2.454708 0.104324 15 6 0 -0.284716 0.692224 -1.104734 16 1 0 0.067820 1.319189 -1.927672 17 6 0 -0.305237 -0.715489 -1.090798 18 1 0 0.050387 -1.371172 -1.888859 19 6 0 -1.447936 -1.125532 -0.231596 20 8 0 -1.921963 -2.201143 0.096964 21 6 0 -1.407738 1.150105 -0.241791 22 8 0 -1.838641 2.243914 0.085733 23 8 0 -2.077753 0.026228 0.282458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197236 0.8814164 0.6750804 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 470.5566371001 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.010951 0.000152 0.010835 Ang= 1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502973997457E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 0.000511325 -0.000378986 0.000141855 2 6 0.000366459 -0.000120291 -0.000525673 3 6 -0.001804598 0.001462227 -0.001261917 4 6 0.002469946 -0.001201169 0.001410759 5 1 0.000018409 0.000025196 0.000057194 6 1 -0.000038201 -0.000055518 0.000185521 7 6 -0.000178532 -0.000141563 0.000163751 8 1 -0.000092797 0.000085826 0.000028251 9 1 -0.000252086 -0.000228580 -0.000178013 10 6 -0.000058833 0.000515720 -0.000212997 11 1 -0.000035262 0.000100891 0.000017809 12 1 0.000191338 -0.000009251 0.000180993 13 1 -0.000152664 0.000126730 -0.000400826 14 1 0.000168114 -0.000132982 0.000152292 15 6 -0.000634188 -0.001845862 -0.000830214 16 1 -0.000291309 -0.000141671 0.000179267 17 6 -0.000745034 0.001669701 -0.000294725 18 1 -0.000144032 0.000165189 0.000104019 19 6 -0.000892047 0.001626657 -0.000149291 20 8 0.001197228 -0.000695068 0.000999761 21 6 -0.000861447 -0.001359373 0.000220051 22 8 0.001220294 0.000467409 0.000726177 23 8 0.000037916 0.000064768 -0.000714041 ------------------------------------------------------------------- Cartesian Forces: Max 0.002469946 RMS 0.000744212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002890321 RMS 0.000486528 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 8 9 10 11 12 16 18 23 25 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05026 0.00022 0.00384 0.00841 0.01151 Eigenvalues --- 0.01322 0.01383 0.01620 0.01808 0.02439 Eigenvalues --- 0.02684 0.02743 0.02996 0.03384 0.03620 Eigenvalues --- 0.03731 0.03885 0.03941 0.04010 0.04102 Eigenvalues --- 0.04413 0.04822 0.05155 0.06089 0.06524 Eigenvalues --- 0.06581 0.06950 0.07157 0.08268 0.08612 Eigenvalues --- 0.08852 0.09500 0.10343 0.10456 0.11234 Eigenvalues --- 0.12948 0.13267 0.14253 0.18744 0.27399 Eigenvalues --- 0.28340 0.28974 0.31145 0.32125 0.32192 Eigenvalues --- 0.32242 0.32734 0.33347 0.33598 0.34768 Eigenvalues --- 0.36329 0.36585 0.36951 0.37386 0.38131 Eigenvalues --- 0.39424 0.43184 0.50671 0.60665 0.67976 Eigenvalues --- 1.12526 1.13663 1.19056 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D29 1 -0.56177 -0.53496 -0.15797 0.14319 0.13871 D73 D81 D35 D13 R1 1 -0.13805 0.13335 -0.12374 0.11304 0.10968 RFO step: Lambda0=5.226717594D-06 Lambda=-2.65065160D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00980260 RMS(Int)= 0.00010125 Iteration 2 RMS(Cart)= 0.00010171 RMS(Int)= 0.00002986 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63533 -0.00048 0.00000 -0.00233 -0.00234 2.63299 R2 2.63909 0.00005 0.00000 0.00111 0.00111 2.64020 R3 2.07793 -0.00004 0.00000 -0.00020 -0.00020 2.07773 R4 2.81506 -0.00029 0.00000 0.00064 0.00064 2.81570 R5 2.08330 -0.00012 0.00000 -0.00034 -0.00034 2.08296 R6 4.11603 -0.00079 0.00000 -0.00649 -0.00651 4.10952 R7 2.64119 -0.00289 0.00000 -0.00973 -0.00973 2.63146 R8 2.81564 0.00021 0.00000 -0.00166 -0.00165 2.81399 R9 2.08285 -0.00011 0.00000 0.00000 0.00000 2.08285 R10 4.08879 -0.00055 0.00000 0.00384 0.00385 4.09264 R11 2.07744 -0.00008 0.00000 0.00029 0.00029 2.07773 R12 2.12450 -0.00005 0.00000 0.00026 0.00026 2.12476 R13 2.12805 -0.00004 0.00000 -0.00047 -0.00047 2.12759 R14 2.87727 -0.00041 0.00000 -0.00181 -0.00180 2.87547 R15 2.12382 -0.00006 0.00000 0.00016 0.00016 2.12398 R16 2.12818 -0.00001 0.00000 -0.00001 -0.00001 2.12817 R17 2.06542 0.00003 0.00000 -0.00058 -0.00058 2.06485 R18 2.66060 0.00230 0.00000 0.00445 0.00444 2.66505 R19 2.81278 0.00087 0.00000 0.00212 0.00212 2.81490 R20 2.06430 0.00006 0.00000 -0.00009 -0.00009 2.06420 R21 2.81063 0.00086 0.00000 0.00165 0.00164 2.81227 R22 2.30639 0.00007 0.00000 0.00003 0.00003 2.30642 R23 2.66409 -0.00018 0.00000 0.00008 0.00008 2.66417 R24 2.30622 0.00025 0.00000 0.00031 0.00031 2.30653 R25 2.66368 -0.00014 0.00000 -0.00117 -0.00117 2.66252 A1 2.06251 0.00001 0.00000 -0.00137 -0.00138 2.06113 A2 2.10716 -0.00006 0.00000 -0.00020 -0.00020 2.10696 A3 2.10073 0.00007 0.00000 0.00184 0.00184 2.10257 A4 2.09378 -0.00036 0.00000 -0.00045 -0.00043 2.09335 A5 2.09981 0.00042 0.00000 0.00635 0.00633 2.10615 A6 1.61723 -0.00048 0.00000 -0.01058 -0.01058 1.60665 A7 2.02342 -0.00008 0.00000 -0.00502 -0.00502 2.01840 A8 1.73349 0.00073 0.00000 0.00947 0.00946 1.74294 A9 1.70431 -0.00018 0.00000 -0.00054 -0.00048 1.70383 A10 2.08292 -0.00002 0.00000 0.00369 0.00369 2.08661 A11 2.10584 -0.00016 0.00000 -0.00817 -0.00818 2.09766 A12 1.62911 -0.00028 0.00000 -0.00388 -0.00387 1.62524 A13 2.01987 0.00020 0.00000 0.00520 0.00521 2.02508 A14 1.74393 0.00048 0.00000 0.00027 0.00025 1.74418 A15 1.70322 -0.00023 0.00000 0.00156 0.00156 1.70478 A16 2.05943 0.00045 0.00000 0.00223 0.00222 2.06166 A17 2.10223 -0.00010 0.00000 -0.00140 -0.00141 2.10082 A18 2.10853 -0.00031 0.00000 -0.00011 -0.00011 2.10842 A19 1.92470 -0.00009 0.00000 -0.00462 -0.00461 1.92009 A20 1.87574 0.00009 0.00000 0.00018 0.00018 1.87592 A21 1.98120 -0.00007 0.00000 0.00135 0.00132 1.98253 A22 1.85104 0.00007 0.00000 0.00422 0.00422 1.85526 A23 1.91911 0.00016 0.00000 -0.00002 -0.00003 1.91908 A24 1.90693 -0.00015 0.00000 -0.00084 -0.00083 1.90610 A25 1.98048 0.00007 0.00000 -0.00129 -0.00131 1.97917 A26 1.92404 0.00012 0.00000 0.00262 0.00262 1.92666 A27 1.87057 -0.00001 0.00000 0.00158 0.00159 1.87216 A28 1.92076 -0.00004 0.00000 -0.00173 -0.00172 1.91903 A29 1.90506 -0.00010 0.00000 0.00165 0.00166 1.90673 A30 1.85817 -0.00005 0.00000 -0.00286 -0.00287 1.85531 A31 1.56404 -0.00009 0.00000 -0.00797 -0.00794 1.55610 A32 1.88066 -0.00031 0.00000 -0.00377 -0.00379 1.87687 A33 1.74664 0.00034 0.00000 0.00160 0.00162 1.74826 A34 2.19654 0.00023 0.00000 0.00272 0.00267 2.19921 A35 2.09834 0.00004 0.00000 0.00197 0.00194 2.10028 A36 1.86590 -0.00021 0.00000 0.00104 0.00104 1.86694 A37 1.87030 -0.00029 0.00000 0.00189 0.00184 1.87215 A38 1.56972 -0.00002 0.00000 -0.00195 -0.00192 1.56780 A39 1.73305 0.00024 0.00000 -0.00972 -0.00968 1.72337 A40 2.19958 0.00011 0.00000 0.00054 0.00053 2.20011 A41 1.86771 -0.00010 0.00000 0.00146 0.00146 1.86916 A42 2.10212 0.00004 0.00000 0.00268 0.00264 2.10476 A43 2.34183 0.00225 0.00000 0.02470 0.02469 2.36652 A44 1.90566 -0.00057 0.00000 -0.00572 -0.00573 1.89993 A45 2.03569 -0.00168 0.00000 -0.01899 -0.01900 2.01669 A46 2.34298 0.00194 0.00000 0.02022 0.02019 2.36318 A47 1.90603 -0.00052 0.00000 -0.00530 -0.00531 1.90072 A48 2.03418 -0.00142 0.00000 -0.01490 -0.01493 2.01925 A49 1.87908 0.00141 0.00000 0.00840 0.00842 1.88750 D1 -0.59564 0.00004 0.00000 0.00463 0.00462 -0.59102 D2 2.94411 0.00010 0.00000 0.00323 0.00321 2.94732 D3 1.19078 0.00054 0.00000 0.00926 0.00924 1.20001 D4 2.71650 -0.00015 0.00000 0.00271 0.00272 2.71921 D5 -0.02693 -0.00009 0.00000 0.00132 0.00130 -0.02563 D6 -1.78027 0.00035 0.00000 0.00734 0.00733 -1.77294 D7 0.00618 0.00001 0.00000 -0.00350 -0.00351 0.00267 D8 -2.96430 -0.00020 0.00000 -0.00816 -0.00816 -2.97246 D9 2.97788 0.00019 0.00000 -0.00180 -0.00182 2.97606 D10 0.00740 -0.00003 0.00000 -0.00646 -0.00646 0.00094 D11 2.70552 -0.00007 0.00000 -0.00042 -0.00042 2.70510 D12 -1.56744 0.00001 0.00000 0.00228 0.00228 -1.56516 D13 0.54327 -0.00016 0.00000 0.00219 0.00219 0.54546 D14 -0.81745 -0.00002 0.00000 0.00338 0.00338 -0.81407 D15 1.19277 0.00007 0.00000 0.00608 0.00608 1.19885 D16 -2.97971 -0.00011 0.00000 0.00599 0.00599 -2.97371 D17 0.98524 0.00015 0.00000 0.00644 0.00646 0.99170 D18 2.99547 0.00023 0.00000 0.00914 0.00916 3.00462 D19 -1.17701 0.00006 0.00000 0.00904 0.00907 -1.16794 D20 -1.05963 0.00027 0.00000 -0.01380 -0.01378 -1.07342 D21 1.17385 0.00031 0.00000 -0.01353 -0.01353 1.16032 D22 -2.99957 0.00037 0.00000 -0.01212 -0.01210 -3.01167 D23 1.05138 -0.00009 0.00000 -0.01514 -0.01516 1.03622 D24 -2.99832 -0.00005 0.00000 -0.01487 -0.01490 -3.01322 D25 -0.88856 0.00001 0.00000 -0.01345 -0.01347 -0.90203 D26 3.11057 -0.00004 0.00000 -0.01824 -0.01824 3.09233 D27 -0.93913 0.00000 0.00000 -0.01797 -0.01799 -0.95712 D28 1.17063 0.00006 0.00000 -0.01655 -0.01655 1.15408 D29 0.60817 -0.00011 0.00000 -0.00207 -0.00208 0.60609 D30 -2.70519 0.00013 0.00000 0.00247 0.00246 -2.70273 D31 -2.95579 -0.00002 0.00000 0.00115 0.00114 -2.95465 D32 0.01404 0.00021 0.00000 0.00569 0.00567 0.01972 D33 -1.19551 -0.00050 0.00000 -0.00081 -0.00078 -1.19629 D34 1.77433 -0.00026 0.00000 0.00373 0.00376 1.77808 D35 -0.60895 0.00013 0.00000 0.00891 0.00891 -0.60005 D36 -2.77233 0.00005 0.00000 0.01011 0.01012 -2.76221 D37 1.49540 0.00005 0.00000 0.01126 0.01127 1.50667 D38 2.93484 0.00013 0.00000 0.00898 0.00897 2.94381 D39 0.77146 0.00005 0.00000 0.01019 0.01018 0.78165 D40 -1.24400 0.00005 0.00000 0.01134 0.01133 -1.23266 D41 1.12880 0.00009 0.00000 0.00551 0.00549 1.13429 D42 -1.03458 0.00000 0.00000 0.00671 0.00670 -1.02787 D43 -3.05004 0.00000 0.00000 0.00786 0.00785 -3.04218 D44 -1.22073 0.00009 0.00000 -0.00746 -0.00747 -1.22820 D45 1.00971 0.00023 0.00000 -0.00862 -0.00861 1.00110 D46 2.95635 0.00003 0.00000 -0.00801 -0.00800 2.94834 D47 2.95819 0.00009 0.00000 -0.01039 -0.01039 2.94780 D48 -1.09455 0.00023 0.00000 -0.01155 -0.01153 -1.10608 D49 0.85208 0.00003 0.00000 -0.01094 -0.01093 0.84116 D50 0.90047 -0.00017 0.00000 -0.01631 -0.01632 0.88416 D51 3.13091 -0.00003 0.00000 -0.01746 -0.01746 3.11346 D52 -1.20564 -0.00022 0.00000 -0.01685 -0.01685 -1.22249 D53 0.04370 -0.00018 0.00000 -0.00882 -0.00881 0.03489 D54 2.20886 -0.00001 0.00000 -0.00766 -0.00766 2.20120 D55 -2.04106 -0.00015 0.00000 -0.01114 -0.01114 -2.05219 D56 -2.12160 -0.00013 0.00000 -0.00372 -0.00371 -2.12530 D57 0.04357 0.00004 0.00000 -0.00255 -0.00255 0.04101 D58 2.07683 -0.00010 0.00000 -0.00604 -0.00603 2.07080 D59 2.13678 -0.00022 0.00000 -0.00831 -0.00830 2.12848 D60 -1.98124 -0.00005 0.00000 -0.00714 -0.00715 -1.98839 D61 0.05203 -0.00019 0.00000 -0.01062 -0.01062 0.04140 D62 0.02867 0.00004 0.00000 0.01268 0.01267 0.04134 D63 -1.76721 0.00025 0.00000 0.01346 0.01346 -1.75374 D64 1.87419 0.00015 0.00000 0.00313 0.00314 1.87734 D65 1.82396 -0.00022 0.00000 0.00036 0.00035 1.82430 D66 0.02808 -0.00001 0.00000 0.00115 0.00114 0.02922 D67 -2.61371 -0.00011 0.00000 -0.00919 -0.00918 -2.62289 D68 -1.83563 -0.00013 0.00000 0.01199 0.01197 -1.82367 D69 2.65167 0.00009 0.00000 0.01278 0.01276 2.66443 D70 0.00989 -0.00001 0.00000 0.00244 0.00244 0.01233 D71 1.18781 0.00028 0.00000 0.01606 0.01613 1.20394 D72 -1.95143 0.00011 0.00000 0.00287 0.00291 -1.94852 D73 -0.47871 0.00017 0.00000 0.02405 0.02408 -0.45463 D74 2.66523 0.00000 0.00000 0.01086 0.01086 2.67609 D75 -3.13726 0.00001 0.00000 0.01291 0.01297 -3.12429 D76 0.00668 -0.00017 0.00000 -0.00028 -0.00025 0.00643 D77 -1.22415 -0.00018 0.00000 -0.01454 -0.01461 -1.23876 D78 1.91858 -0.00006 0.00000 -0.00511 -0.00516 1.91342 D79 3.11703 0.00007 0.00000 -0.01321 -0.01325 3.10378 D80 -0.02342 0.00019 0.00000 -0.00378 -0.00380 -0.02722 D81 0.44173 -0.00006 0.00000 -0.02215 -0.02219 0.41954 D82 -2.69873 0.00007 0.00000 -0.01272 -0.01274 -2.71146 D83 0.02748 -0.00027 0.00000 0.00372 0.00377 0.03126 D84 -3.11320 -0.00017 0.00000 0.01126 0.01107 -3.10213 D85 -0.02129 0.00026 0.00000 -0.00222 -0.00227 -0.02357 D86 3.12218 0.00012 0.00000 -0.01283 -0.01263 3.10955 Item Value Threshold Converged? Maximum Force 0.002890 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.047812 0.001800 NO RMS Displacement 0.009827 0.001200 NO Predicted change in Energy=-1.307061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.197668 0.708054 -0.756613 2 6 0 -1.293674 1.351955 0.085719 3 6 0 -1.308036 -1.357570 0.060089 4 6 0 -2.203522 -0.688998 -0.770694 5 1 0 -2.772498 1.275518 -1.502551 6 1 0 -2.782906 -1.234811 -1.529165 7 6 0 -0.934153 0.741584 1.396558 8 1 0 0.079687 1.101429 1.723450 9 1 0 -1.666957 1.124951 2.160502 10 6 0 -0.967917 -0.779659 1.389656 11 1 0 0.014374 -1.186753 1.753896 12 1 0 -1.748127 -1.136988 2.118949 13 1 0 -1.157101 -2.444021 -0.047981 14 1 0 -1.122145 2.437553 0.001899 15 6 0 0.415885 -0.711127 -1.080350 16 1 0 0.105616 -1.371886 -1.893404 17 6 0 0.403233 0.698843 -1.107221 18 1 0 0.057784 1.323058 -1.934389 19 6 0 1.499520 1.163264 -0.214370 20 8 0 1.960897 2.245862 0.109267 21 6 0 1.510556 -1.118491 -0.155907 22 8 0 1.974665 -2.180485 0.226905 23 8 0 2.126858 0.038816 0.359778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393319 0.000000 3 C 2.392750 2.709685 0.000000 4 C 1.397135 2.393065 1.392510 0.000000 5 H 1.099486 2.171490 3.394061 2.172251 0.000000 6 H 2.171190 3.393674 2.171645 1.099489 2.510492 7 C 2.496746 1.490003 2.516423 2.890475 3.474109 8 H 3.389956 2.151986 3.277075 3.826150 4.309565 9 H 2.994164 2.120282 3.271616 3.488585 3.829210 10 C 2.886529 2.519950 1.489097 2.490392 3.980594 11 H 3.845267 3.307392 2.155674 3.397113 4.943064 12 H 3.446030 3.245826 2.116894 2.959411 4.470434 13 H 3.394188 3.800785 1.102196 2.167352 4.308161 14 H 2.173305 1.102257 3.800118 3.397292 2.517411 15 C 2.991578 2.922091 2.165732 2.637740 3.780318 16 H 3.305081 3.646128 2.411379 2.656865 3.930021 17 C 2.624443 2.174662 2.918886 2.972293 3.251786 18 H 2.617718 2.430660 3.609594 3.242847 2.863431 19 C 3.764365 2.815597 3.783160 4.177665 4.463424 20 O 4.517551 3.375182 4.865498 5.170118 5.093580 21 C 4.177085 3.745022 2.836948 3.789037 5.088151 22 O 5.169074 4.814572 3.388383 4.547195 6.121318 23 O 4.516164 3.674164 3.719974 4.534300 5.385295 6 7 8 9 10 6 H 0.000000 7 C 3.985459 0.000000 8 H 4.922597 1.124375 0.000000 9 H 4.519676 1.125870 1.800648 0.000000 10 C 3.467112 1.521633 2.178849 2.170346 0.000000 11 H 4.313419 2.178503 2.289316 2.887244 1.123963 12 H 3.793293 2.171044 2.916819 2.263777 1.126180 13 H 2.509848 3.504922 4.151846 4.227874 2.207417 14 H 4.311443 2.203799 2.488648 2.584436 3.507151 15 C 3.272300 3.173019 3.355545 4.267615 2.832055 16 H 2.914622 4.046199 4.381734 5.080391 3.504524 17 C 3.750806 2.838898 2.877404 3.891693 3.209426 18 H 3.844011 3.523813 3.664612 4.447708 4.064819 19 C 5.081203 2.948842 2.403101 3.958290 3.526485 20 O 6.107636 3.507319 2.730250 4.315708 4.401264 21 C 4.509234 3.441893 3.241514 4.527182 2.940476 22 O 5.158737 4.285766 4.074499 5.284517 3.460215 23 O 5.412580 3.307353 2.679488 4.337665 3.362764 11 12 13 14 15 11 H 0.000000 12 H 1.800597 0.000000 13 H 2.489948 2.598698 0.000000 14 H 4.182913 4.201321 4.881954 0.000000 15 C 2.901790 3.885849 2.557928 3.667558 0.000000 16 H 3.653135 4.426117 2.479821 4.428476 1.092669 17 C 3.448576 4.290315 3.665273 2.565158 1.410283 18 H 4.461444 5.073725 4.384673 2.526567 2.235067 19 C 3.406216 4.613323 4.483060 2.922963 2.331850 20 O 4.275115 5.407343 5.633972 3.090861 3.542038 21 C 2.427050 3.974208 2.980784 4.427354 1.489579 22 O 2.676182 4.304405 3.154833 5.564812 2.509526 23 O 2.812148 4.415055 4.137044 4.054386 2.358774 16 17 18 19 20 16 H 0.000000 17 C 2.234856 0.000000 18 H 2.695680 1.092330 0.000000 19 C 3.345012 1.488191 2.250023 0.000000 20 O 4.532203 2.509866 2.941078 1.220504 0.000000 21 C 2.248768 2.331066 3.351821 2.282531 3.404702 22 O 2.939878 3.541161 4.540973 3.406045 4.427932 23 O 3.339510 2.357670 3.345676 1.409817 2.227410 21 22 23 21 C 0.000000 22 O 1.220563 0.000000 23 O 1.408943 2.228478 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.284296 -0.773988 -0.634304 2 6 0 1.331478 -1.370736 0.188719 3 6 0 1.411302 1.335655 0.081615 4 6 0 2.323939 0.621456 -0.690457 5 1 0 2.875565 -1.377286 -1.338081 6 1 0 2.946743 1.130115 -1.440297 7 6 0 0.933140 -0.711748 1.464326 8 1 0 -0.101517 -1.038292 1.759405 9 1 0 1.624690 -1.087441 2.269432 10 6 0 1.003321 0.807390 1.412742 11 1 0 0.016883 1.247673 1.723196 12 1 0 1.761257 1.169694 2.162775 13 1 0 1.290800 2.421317 -0.065529 14 1 0 1.137765 -2.454288 0.130754 15 6 0 -0.279305 0.692835 -1.109615 16 1 0 0.079655 1.320706 -1.928670 17 6 0 -0.299092 -0.717213 -1.093195 18 1 0 0.065034 -1.374596 -1.885941 19 6 0 -1.441790 -1.128707 -0.233179 20 8 0 -1.941657 -2.190002 0.103593 21 6 0 -1.400954 1.153431 -0.244398 22 8 0 -1.854982 2.237048 0.086368 23 8 0 -2.065222 0.026973 0.279969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215411 0.8799257 0.6756199 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 470.6156093189 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002370 -0.000109 0.001159 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502941641735E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591361 0.000224754 0.000118617 2 6 0.000041109 0.000261565 0.000542565 3 6 -0.000011174 -0.001752110 0.001120107 4 6 -0.001469759 0.000979235 -0.001411124 5 1 -0.000057967 -0.000108869 -0.000072685 6 1 0.000034625 0.000034530 -0.000131372 7 6 0.000275167 0.000394206 -0.000123499 8 1 -0.000144357 0.000009940 0.000361019 9 1 -0.000124862 0.000017302 -0.000099618 10 6 0.000506772 0.000082391 0.000359045 11 1 0.000034530 -0.000119632 -0.000159763 12 1 -0.000007693 0.000053643 0.000050350 13 1 0.000429019 -0.000159207 0.000303698 14 1 -0.000197831 0.000048154 -0.000284209 15 6 0.000599239 -0.000082242 0.000285337 16 1 0.000042962 0.000101463 -0.000132438 17 6 0.001051187 0.000266865 0.000552065 18 1 0.000312380 -0.000032668 -0.000148553 19 6 0.000778126 -0.001473390 0.000177669 20 8 -0.001479870 0.000883434 -0.000696172 21 6 0.000402397 0.001120074 -0.000370445 22 8 -0.001170519 -0.000662901 -0.000580678 23 8 0.000747880 -0.000086536 0.000340085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752110 RMS 0.000593014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002311906 RMS 0.000412587 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 8 9 10 11 12 16 18 23 25 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04937 -0.00867 0.00218 0.00772 0.01150 Eigenvalues --- 0.01308 0.01364 0.01620 0.01825 0.02432 Eigenvalues --- 0.02677 0.02719 0.03015 0.03388 0.03608 Eigenvalues --- 0.03753 0.03896 0.03937 0.04071 0.04111 Eigenvalues --- 0.04462 0.04818 0.05156 0.06091 0.06549 Eigenvalues --- 0.06589 0.07004 0.07158 0.08273 0.08811 Eigenvalues --- 0.08882 0.09545 0.10347 0.10565 0.12396 Eigenvalues --- 0.13081 0.13468 0.14665 0.18742 0.27990 Eigenvalues --- 0.28372 0.29174 0.31159 0.32125 0.32193 Eigenvalues --- 0.32242 0.32808 0.33352 0.33662 0.34852 Eigenvalues --- 0.36331 0.36595 0.36956 0.37393 0.38138 Eigenvalues --- 0.39469 0.43529 0.50729 0.60657 0.68027 Eigenvalues --- 1.12511 1.13664 1.19013 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D73 D81 1 -0.55987 -0.52737 -0.16629 -0.15441 0.15379 D67 D29 D35 D63 D82 1 0.14447 0.13754 -0.12451 -0.12018 0.11805 RFO step: Lambda0=7.041762486D-06 Lambda=-8.66712532D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08354440 RMS(Int)= 0.00356671 Iteration 2 RMS(Cart)= 0.00437695 RMS(Int)= 0.00101416 Iteration 3 RMS(Cart)= 0.00001584 RMS(Int)= 0.00101405 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 0.00058 0.00000 0.01140 0.01121 2.64420 R2 2.64020 0.00002 0.00000 -0.00921 -0.00937 2.63083 R3 2.07773 0.00002 0.00000 0.00003 0.00003 2.07775 R4 2.81570 0.00020 0.00000 0.00122 0.00158 2.81728 R5 2.08296 0.00004 0.00000 0.00222 0.00222 2.08518 R6 4.10952 0.00083 0.00000 -0.04262 -0.04266 4.06685 R7 2.63146 0.00210 0.00000 0.02885 0.02890 2.66036 R8 2.81399 0.00042 0.00000 0.00747 0.00744 2.82142 R9 2.08285 0.00019 0.00000 0.00037 0.00037 2.08322 R10 4.09264 0.00076 0.00000 -0.00084 -0.00091 4.09173 R11 2.07773 0.00006 0.00000 -0.00033 -0.00033 2.07741 R12 2.12476 -0.00002 0.00000 0.00023 0.00023 2.12499 R13 2.12759 0.00002 0.00000 -0.00009 -0.00009 2.12750 R14 2.87547 0.00039 0.00000 0.00131 0.00174 2.87721 R15 2.12398 0.00002 0.00000 0.00076 0.00076 2.12475 R16 2.12817 0.00002 0.00000 -0.00172 -0.00172 2.12645 R17 2.06485 0.00002 0.00000 0.00072 0.00072 2.06557 R18 2.66505 -0.00050 0.00000 0.01363 0.01316 2.67821 R19 2.81490 -0.00096 0.00000 -0.01500 -0.01488 2.80002 R20 2.06420 0.00000 0.00000 0.00040 0.00040 2.06460 R21 2.81227 -0.00089 0.00000 -0.01410 -0.01431 2.79796 R22 2.30642 0.00004 0.00000 0.00065 0.00065 2.30707 R23 2.66417 0.00064 0.00000 0.00498 0.00501 2.66918 R24 2.30653 -0.00005 0.00000 0.00046 0.00046 2.30699 R25 2.66252 0.00067 0.00000 0.01384 0.01403 2.67655 A1 2.06113 0.00011 0.00000 -0.00326 -0.00379 2.05734 A2 2.10696 0.00009 0.00000 -0.00215 -0.00195 2.10501 A3 2.10257 -0.00021 0.00000 0.00335 0.00344 2.10601 A4 2.09335 0.00018 0.00000 -0.00466 -0.00420 2.08915 A5 2.10615 -0.00028 0.00000 0.00190 0.00171 2.10786 A6 1.60665 0.00026 0.00000 -0.02030 -0.02103 1.58562 A7 2.01840 0.00008 0.00000 -0.01203 -0.01293 2.00547 A8 1.74294 -0.00028 0.00000 0.03886 0.03744 1.78038 A9 1.70383 0.00007 0.00000 0.02168 0.02351 1.72734 A10 2.08661 -0.00010 0.00000 0.00189 0.00266 2.08927 A11 2.09766 0.00021 0.00000 -0.00826 -0.00961 2.08805 A12 1.62524 0.00007 0.00000 0.03765 0.03698 1.66221 A13 2.02508 -0.00006 0.00000 -0.00268 -0.00211 2.02297 A14 1.74418 -0.00026 0.00000 -0.04822 -0.04974 1.69444 A15 1.70478 0.00006 0.00000 0.03176 0.03343 1.73822 A16 2.06166 -0.00029 0.00000 0.00049 0.00023 2.06188 A17 2.10082 0.00008 0.00000 0.00504 0.00500 2.10582 A18 2.10842 0.00021 0.00000 -0.00422 -0.00406 2.10436 A19 1.92009 0.00013 0.00000 0.00076 0.00104 1.92113 A20 1.87592 -0.00010 0.00000 -0.00715 -0.00709 1.86883 A21 1.98253 0.00008 0.00000 0.00535 0.00483 1.98735 A22 1.85526 -0.00004 0.00000 0.00827 0.00820 1.86346 A23 1.91908 -0.00012 0.00000 -0.00878 -0.00935 1.90973 A24 1.90610 0.00004 0.00000 0.00192 0.00284 1.90894 A25 1.97917 0.00001 0.00000 -0.00515 -0.00611 1.97306 A26 1.92666 -0.00007 0.00000 -0.00660 -0.00642 1.92024 A27 1.87216 -0.00002 0.00000 0.01461 0.01493 1.88709 A28 1.91903 0.00008 0.00000 -0.00371 -0.00409 1.91494 A29 1.90673 -0.00003 0.00000 0.00893 0.00977 1.91649 A30 1.85531 0.00003 0.00000 -0.00759 -0.00768 1.84763 A31 1.55610 0.00001 0.00000 -0.03950 -0.03797 1.51813 A32 1.87687 0.00015 0.00000 -0.00787 -0.01220 1.86467 A33 1.74826 -0.00010 0.00000 0.07592 0.07819 1.82646 A34 2.19921 -0.00002 0.00000 0.00264 0.00282 2.20203 A35 2.10028 -0.00005 0.00000 -0.00208 -0.00193 2.09835 A36 1.86694 0.00002 0.00000 -0.01019 -0.01053 1.85641 A37 1.87215 0.00008 0.00000 0.00396 -0.00021 1.87193 A38 1.56780 -0.00001 0.00000 0.02147 0.02337 1.59117 A39 1.72337 -0.00005 0.00000 -0.04336 -0.04141 1.68196 A40 2.20011 -0.00006 0.00000 -0.01551 -0.01514 2.18497 A41 1.86916 0.00010 0.00000 -0.00130 -0.00174 1.86742 A42 2.10476 -0.00005 0.00000 0.02424 0.02447 2.12924 A43 2.36652 -0.00231 0.00000 -0.06883 -0.06817 2.29835 A44 1.89993 0.00047 0.00000 0.01518 0.01373 1.91366 A45 2.01669 0.00184 0.00000 0.05352 0.05423 2.07092 A46 2.36318 -0.00192 0.00000 -0.05021 -0.04994 2.31324 A47 1.90072 0.00054 0.00000 0.01927 0.01820 1.91892 A48 2.01925 0.00138 0.00000 0.03064 0.03095 2.05019 A49 1.88750 -0.00113 0.00000 -0.02601 -0.02713 1.86037 D1 -0.59102 -0.00010 0.00000 -0.01152 -0.01171 -0.60273 D2 2.94732 -0.00004 0.00000 0.03417 0.03362 2.98094 D3 1.20001 -0.00024 0.00000 0.02087 0.01866 1.21867 D4 2.71921 0.00002 0.00000 0.00193 0.00256 2.72178 D5 -0.02563 0.00008 0.00000 0.04763 0.04790 0.02227 D6 -1.77294 -0.00012 0.00000 0.03432 0.03294 -1.74000 D7 0.00267 0.00004 0.00000 -0.00771 -0.00747 -0.00480 D8 -2.97246 0.00010 0.00000 -0.01610 -0.01512 -2.98758 D9 2.97606 -0.00005 0.00000 -0.02168 -0.02230 2.95376 D10 0.00094 0.00001 0.00000 -0.03007 -0.02995 -0.02902 D11 2.70510 0.00019 0.00000 0.03359 0.03301 2.73811 D12 -1.56516 0.00015 0.00000 0.03984 0.03933 -1.52583 D13 0.54546 0.00018 0.00000 0.04063 0.04097 0.58643 D14 -0.81407 0.00005 0.00000 -0.00693 -0.00669 -0.82077 D15 1.19885 0.00001 0.00000 -0.00068 -0.00037 1.19848 D16 -2.97371 0.00004 0.00000 0.00011 0.00127 -2.97245 D17 0.99170 0.00000 0.00000 0.03523 0.03639 1.02809 D18 3.00462 -0.00004 0.00000 0.04147 0.04272 3.04734 D19 -1.16794 0.00000 0.00000 0.04227 0.04435 -1.12358 D20 -1.07342 -0.00004 0.00000 -0.13080 -0.13101 -1.20443 D21 1.16032 -0.00009 0.00000 -0.13809 -0.13803 1.02229 D22 -3.01167 -0.00015 0.00000 -0.11350 -0.11328 -3.12495 D23 1.03622 0.00016 0.00000 -0.13446 -0.13497 0.90126 D24 -3.01322 0.00010 0.00000 -0.14175 -0.14198 3.12798 D25 -0.90203 0.00004 0.00000 -0.11717 -0.11723 -1.01926 D26 3.09233 0.00019 0.00000 -0.13178 -0.13162 2.96071 D27 -0.95712 0.00014 0.00000 -0.13907 -0.13864 -1.09575 D28 1.15408 0.00008 0.00000 -0.11449 -0.11389 1.04019 D29 0.60609 -0.00010 0.00000 0.00097 0.00118 0.60726 D30 -2.70273 -0.00017 0.00000 0.01032 0.00972 -2.69301 D31 -2.95465 0.00003 0.00000 -0.02407 -0.02301 -2.97766 D32 0.01972 -0.00004 0.00000 -0.01472 -0.01447 0.00525 D33 -1.19629 0.00018 0.00000 0.03437 0.03661 -1.15968 D34 1.77808 0.00010 0.00000 0.04372 0.04515 1.82324 D35 -0.60005 0.00010 0.00000 0.02830 0.02792 -0.57212 D36 -2.76221 0.00004 0.00000 0.04208 0.04256 -2.71965 D37 1.50667 0.00006 0.00000 0.04636 0.04674 1.55340 D38 2.94381 -0.00009 0.00000 0.05370 0.05306 2.99686 D39 0.78165 -0.00015 0.00000 0.06748 0.06769 0.84933 D40 -1.23266 -0.00013 0.00000 0.07175 0.07187 -1.16080 D41 1.13429 0.00000 0.00000 0.04418 0.04214 1.17643 D42 -1.02787 -0.00006 0.00000 0.05796 0.05677 -0.97110 D43 -3.04218 -0.00005 0.00000 0.06224 0.06095 -2.98123 D44 -1.22820 -0.00005 0.00000 -0.12154 -0.12233 -1.35053 D45 1.00110 -0.00003 0.00000 -0.13582 -0.13549 0.86562 D46 2.94834 0.00000 0.00000 -0.11831 -0.11850 2.82984 D47 2.94780 0.00008 0.00000 -0.12430 -0.12444 2.82336 D48 -1.10608 0.00010 0.00000 -0.13858 -0.13760 -1.24368 D49 0.84116 0.00013 0.00000 -0.12107 -0.12061 0.72054 D50 0.88416 0.00019 0.00000 -0.11821 -0.11809 0.76607 D51 3.11346 0.00021 0.00000 -0.13249 -0.13125 2.98221 D52 -1.22249 0.00024 0.00000 -0.11497 -0.11426 -1.33675 D53 0.03489 -0.00003 0.00000 -0.04343 -0.04332 -0.00843 D54 2.20120 -0.00005 0.00000 -0.05872 -0.05917 2.14203 D55 -2.05219 0.00001 0.00000 -0.06483 -0.06515 -2.11734 D56 -2.12530 -0.00017 0.00000 -0.04158 -0.04100 -2.16630 D57 0.04101 -0.00019 0.00000 -0.05687 -0.05685 -0.01584 D58 2.07080 -0.00013 0.00000 -0.06298 -0.06283 2.00797 D59 2.12848 -0.00008 0.00000 -0.04767 -0.04718 2.08130 D60 -1.98839 -0.00010 0.00000 -0.06296 -0.06304 -2.05142 D61 0.04140 -0.00004 0.00000 -0.06907 -0.06902 -0.02761 D62 0.04134 -0.00012 0.00000 0.14571 0.14564 0.18698 D63 -1.75374 -0.00014 0.00000 0.12147 0.12230 -1.63144 D64 1.87734 -0.00011 0.00000 0.09813 0.09857 1.97590 D65 1.82430 0.00001 0.00000 0.08822 0.08718 1.91148 D66 0.02922 -0.00001 0.00000 0.06397 0.06384 0.09305 D67 -2.62289 0.00002 0.00000 0.04063 0.04010 -2.58278 D68 -1.82367 -0.00009 0.00000 0.06767 0.06705 -1.75662 D69 2.66443 -0.00011 0.00000 0.04342 0.04370 2.70814 D70 0.01233 -0.00007 0.00000 0.02008 0.01997 0.03230 D71 1.20394 -0.00021 0.00000 0.05408 0.05641 1.26035 D72 -1.94852 -0.00008 0.00000 0.01782 0.02100 -1.92753 D73 -0.45463 -0.00016 0.00000 0.05542 0.05475 -0.39988 D74 2.67609 -0.00003 0.00000 0.01917 0.01934 2.69543 D75 -3.12429 -0.00007 0.00000 0.07274 0.07156 -3.05273 D76 0.00643 0.00005 0.00000 0.03649 0.03615 0.04258 D77 -1.23876 0.00026 0.00000 -0.09894 -0.10130 -1.34006 D78 1.91342 0.00016 0.00000 -0.08349 -0.08671 1.82670 D79 3.10378 0.00017 0.00000 -0.08597 -0.08497 3.01882 D80 -0.02722 0.00007 0.00000 -0.07053 -0.07038 -0.09760 D81 0.41954 0.00021 0.00000 -0.09493 -0.09476 0.32479 D82 -2.71146 0.00011 0.00000 -0.07948 -0.08017 -2.79163 D83 0.03126 -0.00006 0.00000 0.09300 0.09117 0.12243 D84 -3.10213 -0.00011 0.00000 0.10576 0.10438 -2.99775 D85 -0.02357 0.00001 0.00000 -0.08043 -0.07872 -0.10229 D86 3.10955 0.00009 0.00000 -0.10924 -0.10868 3.00087 Item Value Threshold Converged? Maximum Force 0.002312 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.483897 0.001800 NO RMS Displacement 0.083476 0.001200 NO Predicted change in Energy=-2.588643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.166740 0.760376 -0.750760 2 6 0 -1.233603 1.342386 0.114351 3 6 0 -1.356125 -1.363668 0.023791 4 6 0 -2.233467 -0.629444 -0.796631 5 1 0 -2.700346 1.372192 -1.492276 6 1 0 -2.842610 -1.136504 -1.558426 7 6 0 -0.923765 0.685884 1.416509 8 1 0 0.090478 1.008321 1.779605 9 1 0 -1.673095 1.066895 2.165384 10 6 0 -0.984852 -0.834724 1.369720 11 1 0 0.002656 -1.264187 1.693125 12 1 0 -1.741484 -1.209009 2.113797 13 1 0 -1.276631 -2.455828 -0.103224 14 1 0 -1.032972 2.426924 0.081394 15 6 0 0.443622 -0.748153 -1.010789 16 1 0 0.175363 -1.470018 -1.786488 17 6 0 0.388250 0.663274 -1.126563 18 1 0 -0.010178 1.209455 -1.984809 19 6 0 1.477975 1.209524 -0.286125 20 8 0 1.904546 2.344909 -0.146800 21 6 0 1.541874 -1.046426 -0.061932 22 8 0 2.046819 -2.092529 0.313664 23 8 0 2.098656 0.160449 0.427502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399249 0.000000 3 C 2.401789 2.710339 0.000000 4 C 1.392177 2.391177 1.407802 0.000000 5 H 1.099499 2.175654 3.404455 2.169894 0.000000 6 H 2.169626 3.395877 2.182808 1.099316 2.513597 7 C 2.499518 1.490841 2.515405 2.888493 3.476821 8 H 3.399891 2.153569 3.286620 3.836663 4.315820 9 H 2.973472 2.115605 3.254923 3.459063 3.811420 10 C 2.904761 2.525398 1.493034 2.508835 4.000551 11 H 3.844179 3.288630 2.154729 3.406175 4.939989 12 H 3.502144 3.281059 2.130856 3.008078 4.537155 13 H 3.399348 3.804684 1.102391 2.175323 4.313950 14 H 2.180663 1.103431 3.804777 3.399043 2.523693 15 C 3.026098 2.906782 2.165248 2.688264 3.822594 16 H 3.396004 3.675323 2.373579 2.736576 4.053939 17 C 2.584305 2.152085 2.911125 2.941662 3.189943 18 H 2.524937 2.433293 3.530864 3.120309 2.739721 19 C 3.701563 2.744210 3.840506 4.173395 4.351968 20 O 4.410315 3.304729 4.941115 5.137335 4.895049 21 C 4.182444 3.666166 2.916571 3.868703 5.088421 22 O 5.198668 4.753897 3.492175 4.657706 6.148274 23 O 4.465626 3.549505 3.797554 4.570527 5.308887 6 7 8 9 10 6 H 0.000000 7 C 3.981620 0.000000 8 H 4.934139 1.124497 0.000000 9 H 4.482130 1.125824 1.806224 0.000000 10 C 3.480858 1.522554 2.172821 2.173227 0.000000 11 H 4.322548 2.176592 2.275848 2.909487 1.124367 12 H 3.834443 2.178417 2.895569 2.277516 1.125270 13 H 2.512075 3.507771 4.173051 4.208722 2.209678 14 H 4.319932 2.196742 2.481632 2.569523 3.507199 15 C 3.354108 3.133366 3.316053 4.226460 2.777563 16 H 3.044899 4.014373 4.343546 5.046783 3.422185 17 C 3.723461 2.861662 2.941689 3.904993 3.218825 18 H 3.702431 3.560580 3.771127 4.473222 4.047409 19 C 5.078390 2.990236 2.496572 3.994932 3.603649 20 O 6.053793 3.632580 2.964515 4.447362 4.556152 21 C 4.633714 3.356496 3.117659 4.445570 2.911837 22 O 5.322144 4.214287 3.948610 5.220018 3.447950 23 O 5.481067 3.223235 2.565121 4.250645 3.374339 11 12 13 14 15 11 H 0.000000 12 H 1.795002 0.000000 13 H 2.506681 2.585697 0.000000 14 H 4.158666 4.225241 4.892312 0.000000 15 C 2.787812 3.840588 2.588261 3.668011 0.000000 16 H 3.489972 4.353695 2.431766 4.487228 1.093051 17 C 3.437213 4.305943 3.680740 2.567001 1.417250 18 H 4.432411 5.064085 4.310286 2.607208 2.233132 19 C 3.494746 4.687627 4.588694 2.814602 2.329705 20 O 4.475275 5.570832 5.759242 2.947509 3.528146 21 C 2.344534 3.942166 3.151522 4.326030 1.481707 22 O 2.601474 4.286295 3.369139 5.473985 2.476239 23 O 2.832774 4.411993 4.303386 3.881210 2.373474 16 17 18 19 20 16 H 0.000000 17 C 2.243158 0.000000 18 H 2.693201 1.092541 0.000000 19 C 3.335841 1.480617 2.258346 0.000000 20 O 4.498035 2.467182 2.886815 1.220849 0.000000 21 C 2.240731 2.321069 3.345941 2.267964 3.411728 22 O 2.881059 3.524138 4.518552 3.403952 4.463533 23 O 3.355478 2.365045 3.371474 1.412469 2.267018 21 22 23 21 C 0.000000 22 O 1.220808 0.000000 23 O 1.416368 2.256447 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.213659 -0.946013 -0.557106 2 6 0 1.215941 -1.362540 0.331130 3 6 0 1.517992 1.300773 -0.070700 4 6 0 2.372560 0.421700 -0.762693 5 1 0 2.730764 -1.673420 -1.199274 6 1 0 3.038789 0.796034 -1.552951 7 6 0 0.906076 -0.537473 1.533567 8 1 0 -0.138696 -0.751832 1.889929 9 1 0 1.603318 -0.871170 2.352089 10 6 0 1.067930 0.960081 1.311516 11 1 0 0.100285 1.484454 1.541510 12 1 0 1.821967 1.373836 2.037097 13 1 0 1.514346 2.372723 -0.327944 14 1 0 0.946095 -2.428997 0.417230 15 6 0 -0.282339 0.676774 -1.099162 16 1 0 0.058430 1.283069 -1.942395 17 6 0 -0.315451 -0.739107 -1.046418 18 1 0 0.075055 -1.407191 -1.817660 19 6 0 -1.466167 -1.113611 -0.193291 20 8 0 -1.970455 -2.196105 0.060426 21 6 0 -1.390021 1.152638 -0.237739 22 8 0 -1.837869 2.264928 -0.008357 23 8 0 -2.040605 0.049073 0.366400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2170968 0.8814469 0.6732195 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 470.4512331002 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999389 0.032203 -0.001462 0.013506 Ang= 4.01 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) = -0.475510107756E-01 A.U. after 16 cycles NFock= 15 Conv=0.22D-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 0.000640527 -0.001209199 0.000816497 2 6 0.000978102 -0.000309016 -0.000954878 3 6 -0.003400259 0.007031777 -0.002582844 4 6 0.006483542 -0.005544788 0.005820447 5 1 -0.000864733 0.000115700 0.000658885 6 1 0.000455568 -0.000147454 0.000270924 7 6 0.000028251 -0.000975093 -0.000075740 8 1 -0.000245203 0.000534592 -0.000210384 9 1 0.000304106 -0.000216719 0.000329179 10 6 -0.000861556 -0.000014096 -0.002913516 11 1 -0.000631285 -0.000572164 0.000777934 12 1 -0.000857352 0.000759609 -0.000669692 13 1 0.001194883 0.000767676 -0.000368848 14 1 0.000150555 -0.000452413 -0.001742527 15 6 -0.009440296 0.004942751 -0.002719565 16 1 0.001117402 0.000591286 -0.000901251 17 6 -0.006566973 -0.006792005 0.001007125 18 1 0.002859519 0.000981514 -0.000623644 19 6 0.000398719 0.004805921 -0.000467172 20 8 0.004195409 -0.002561153 0.006404369 21 6 0.003824917 -0.004505367 0.000718724 22 8 0.002482928 0.003195646 0.004664654 23 8 -0.002246770 -0.000427003 -0.007238678 ------------------------------------------------------------------- Cartesian Forces: Max 0.009440296 RMS 0.003051942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010404879 RMS 0.001924580 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 17 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 --- -0.05165 0.00099 0.00344 0.00855 0.01019 Eigenvalues --- 0.01209 0.01352 0.01571 0.01886 0.02408 Eigenvalues --- 0.02684 0.02751 0.02995 0.03380 0.03587 Eigenvalues --- 0.03707 0.03882 0.03933 0.03995 0.04123 Eigenvalues --- 0.04501 0.04837 0.05165 0.06104 0.06556 Eigenvalues --- 0.06586 0.06993 0.07159 0.08277 0.08806 Eigenvalues --- 0.08897 0.09575 0.10312 0.10602 0.12532 Eigenvalues --- 0.13078 0.13534 0.15156 0.18746 0.27944 Eigenvalues --- 0.28372 0.29347 0.31217 0.32125 0.32197 Eigenvalues --- 0.32244 0.32827 0.33329 0.33686 0.34915 Eigenvalues --- 0.36338 0.36599 0.36955 0.37146 0.38020 Eigenvalues --- 0.39509 0.43780 0.50793 0.60299 0.68018 Eigenvalues --- 1.12443 1.13636 1.18819 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D81 1 -0.54330 -0.54174 -0.16840 0.14732 0.14489 D73 D29 D82 D35 D13 1 -0.14020 0.13484 0.12454 -0.12177 0.11718 RFO step: Lambda0=9.123164979D-05 Lambda=-4.24931466D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04371502 RMS(Int)= 0.00136600 Iteration 2 RMS(Cart)= 0.00162113 RMS(Int)= 0.00031236 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00031234 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64420 -0.00147 0.00000 -0.00896 -0.00901 2.63519 R2 2.63083 -0.00024 0.00000 0.00803 0.00806 2.63889 R3 2.07775 0.00004 0.00000 -0.00004 -0.00004 2.07772 R4 2.81728 -0.00082 0.00000 0.00005 0.00013 2.81741 R5 2.08518 -0.00037 0.00000 -0.00184 -0.00184 2.08334 R6 4.06685 -0.00182 0.00000 0.03179 0.03174 4.09859 R7 2.66036 -0.00991 0.00000 -0.02398 -0.02391 2.63645 R8 2.82142 -0.00306 0.00000 -0.00824 -0.00827 2.81316 R9 2.08322 -0.00063 0.00000 -0.00057 -0.00057 2.08265 R10 4.09173 -0.00180 0.00000 0.02053 0.02053 4.11226 R11 2.07741 -0.00037 0.00000 0.00000 0.00000 2.07741 R12 2.12499 -0.00014 0.00000 -0.00107 -0.00107 2.12392 R13 2.12750 -0.00006 0.00000 0.00062 0.00062 2.12812 R14 2.87721 -0.00148 0.00000 -0.00036 -0.00029 2.87692 R15 2.12475 -0.00011 0.00000 -0.00091 -0.00091 2.12383 R16 2.12645 -0.00012 0.00000 0.00147 0.00147 2.12793 R17 2.06557 -0.00003 0.00000 -0.00028 -0.00028 2.06528 R18 2.67821 -0.00125 0.00000 -0.01360 -0.01382 2.66439 R19 2.80002 0.00597 0.00000 0.01640 0.01644 2.81646 R20 2.06460 -0.00006 0.00000 -0.00032 -0.00032 2.06428 R21 2.79796 0.00595 0.00000 0.01573 0.01563 2.81359 R22 2.30707 -0.00019 0.00000 -0.00088 -0.00088 2.30619 R23 2.66918 -0.00480 0.00000 -0.00625 -0.00619 2.66298 R24 2.30699 -0.00028 0.00000 -0.00067 -0.00067 2.30633 R25 2.67655 -0.00486 0.00000 -0.01471 -0.01457 2.66197 A1 2.05734 -0.00090 0.00000 0.00270 0.00252 2.05986 A2 2.10501 0.00048 0.00000 0.00266 0.00270 2.10771 A3 2.10601 0.00042 0.00000 -0.00315 -0.00312 2.10289 A4 2.08915 -0.00115 0.00000 -0.00230 -0.00218 2.08698 A5 2.10786 0.00067 0.00000 -0.00232 -0.00231 2.10555 A6 1.58562 -0.00037 0.00000 0.01443 0.01413 1.59974 A7 2.00547 0.00045 0.00000 0.01450 0.01413 2.01961 A8 1.78038 0.00096 0.00000 -0.01796 -0.01822 1.76216 A9 1.72734 -0.00053 0.00000 -0.02136 -0.02080 1.70654 A10 2.08927 0.00040 0.00000 -0.00026 -0.00011 2.08915 A11 2.08805 -0.00039 0.00000 0.00799 0.00737 2.09542 A12 1.66221 -0.00025 0.00000 -0.01799 -0.01816 1.64405 A13 2.02297 -0.00012 0.00000 0.00376 0.00390 2.02686 A14 1.69444 0.00107 0.00000 0.02235 0.02198 1.71642 A15 1.73822 -0.00055 0.00000 -0.03084 -0.03037 1.70785 A16 2.06188 0.00155 0.00000 0.00112 0.00109 2.06298 A17 2.10582 -0.00043 0.00000 -0.00344 -0.00347 2.10234 A18 2.10436 -0.00109 0.00000 0.00279 0.00282 2.10718 A19 1.92113 0.00000 0.00000 0.00273 0.00280 1.92393 A20 1.86883 0.00043 0.00000 0.00001 -0.00005 1.86878 A21 1.98735 -0.00083 0.00000 -0.00191 -0.00198 1.98537 A22 1.86346 -0.00026 0.00000 -0.00547 -0.00546 1.85800 A23 1.90973 0.00063 0.00000 0.00848 0.00826 1.91799 A24 1.90894 0.00005 0.00000 -0.00445 -0.00420 1.90474 A25 1.97306 0.00041 0.00000 0.00391 0.00369 1.97675 A26 1.92024 0.00006 0.00000 0.00541 0.00538 1.92562 A27 1.88709 -0.00037 0.00000 -0.00917 -0.00908 1.87801 A28 1.91494 -0.00017 0.00000 0.00520 0.00508 1.92003 A29 1.91649 -0.00008 0.00000 -0.00920 -0.00903 1.90746 A30 1.84763 0.00012 0.00000 0.00353 0.00354 1.85117 A31 1.51813 0.00045 0.00000 0.02189 0.02202 1.54015 A32 1.86467 0.00003 0.00000 0.00825 0.00726 1.87193 A33 1.82646 0.00011 0.00000 -0.04081 -0.04001 1.78645 A34 2.20203 0.00025 0.00000 0.00262 0.00267 2.20470 A35 2.09835 -0.00023 0.00000 -0.00778 -0.00762 2.09072 A36 1.85641 -0.00033 0.00000 0.00784 0.00758 1.86399 A37 1.87193 -0.00042 0.00000 0.00153 0.00061 1.87255 A38 1.59117 0.00036 0.00000 -0.00756 -0.00709 1.58408 A39 1.68196 0.00028 0.00000 0.01554 0.01607 1.69803 A40 2.18497 0.00029 0.00000 0.01246 0.01255 2.19752 A41 1.86742 -0.00006 0.00000 0.00364 0.00330 1.87072 A42 2.12924 -0.00037 0.00000 -0.02096 -0.02076 2.10848 A43 2.29835 0.01040 0.00000 0.06052 0.06091 2.35926 A44 1.91366 -0.00260 0.00000 -0.01335 -0.01416 1.89950 A45 2.07092 -0.00780 0.00000 -0.04709 -0.04667 2.02425 A46 2.31324 0.00805 0.00000 0.04141 0.04165 2.35489 A47 1.91892 -0.00245 0.00000 -0.01529 -0.01593 1.90299 A48 2.05019 -0.00558 0.00000 -0.02538 -0.02514 2.02505 A49 1.86037 0.00555 0.00000 0.02668 0.02588 1.88625 D1 -0.60273 -0.00054 0.00000 0.00074 0.00068 -0.60206 D2 2.98094 -0.00059 0.00000 -0.02849 -0.02856 2.95238 D3 1.21867 0.00017 0.00000 -0.01197 -0.01249 1.20618 D4 2.72178 -0.00058 0.00000 -0.01247 -0.01233 2.70944 D5 0.02227 -0.00063 0.00000 -0.04170 -0.04157 -0.01930 D6 -1.74000 0.00014 0.00000 -0.02517 -0.02550 -1.76550 D7 -0.00480 0.00041 0.00000 0.01063 0.01074 0.00593 D8 -2.98758 0.00033 0.00000 0.00699 0.00729 -2.98029 D9 2.95376 0.00045 0.00000 0.02448 0.02434 2.97810 D10 -0.02902 0.00037 0.00000 0.02084 0.02090 -0.00812 D11 2.73811 0.00009 0.00000 -0.00614 -0.00629 2.73182 D12 -1.52583 0.00002 0.00000 -0.01119 -0.01134 -1.53717 D13 0.58643 -0.00014 0.00000 -0.01798 -0.01788 0.56855 D14 -0.82077 0.00022 0.00000 0.01764 0.01779 -0.80298 D15 1.19848 0.00015 0.00000 0.01259 0.01274 1.21122 D16 -2.97245 0.00000 0.00000 0.00580 0.00620 -2.96625 D17 1.02809 0.00029 0.00000 -0.01173 -0.01142 1.01668 D18 3.04734 0.00021 0.00000 -0.01678 -0.01647 3.03087 D19 -1.12358 0.00006 0.00000 -0.02357 -0.02301 -1.14659 D20 -1.20443 0.00137 0.00000 0.06556 0.06550 -1.13892 D21 1.02229 0.00171 0.00000 0.07634 0.07633 1.09863 D22 -3.12495 0.00142 0.00000 0.05553 0.05577 -3.06918 D23 0.90126 0.00023 0.00000 0.06431 0.06413 0.96539 D24 3.12798 0.00057 0.00000 0.07509 0.07496 -3.08025 D25 -1.01926 0.00028 0.00000 0.05428 0.05439 -0.96487 D26 2.96071 0.00082 0.00000 0.06755 0.06763 3.02834 D27 -1.09575 0.00116 0.00000 0.07832 0.07846 -1.01730 D28 1.04019 0.00087 0.00000 0.05752 0.05789 1.09808 D29 0.60726 0.00052 0.00000 -0.00540 -0.00536 0.60190 D30 -2.69301 0.00066 0.00000 -0.00235 -0.00251 -2.69551 D31 -2.97766 0.00022 0.00000 0.02459 0.02493 -2.95274 D32 0.00525 0.00037 0.00000 0.02764 0.02778 0.03303 D33 -1.15968 -0.00067 0.00000 -0.02070 -0.02015 -1.17982 D34 1.82324 -0.00052 0.00000 -0.01766 -0.01729 1.80595 D35 -0.57212 -0.00078 0.00000 -0.01123 -0.01132 -0.58344 D36 -2.71965 -0.00090 0.00000 -0.02480 -0.02468 -2.74433 D37 1.55340 -0.00087 0.00000 -0.02678 -0.02667 1.52673 D38 2.99686 -0.00042 0.00000 -0.04123 -0.04136 2.95550 D39 0.84933 -0.00054 0.00000 -0.05480 -0.05473 0.79460 D40 -1.16080 -0.00051 0.00000 -0.05679 -0.05672 -1.21752 D41 1.17643 -0.00033 0.00000 -0.01894 -0.01944 1.15699 D42 -0.97110 -0.00045 0.00000 -0.03251 -0.03281 -1.00391 D43 -2.98123 -0.00042 0.00000 -0.03450 -0.03480 -3.01603 D44 -1.35053 0.00060 0.00000 0.05283 0.05252 -1.29801 D45 0.86562 0.00101 0.00000 0.06436 0.06446 0.93008 D46 2.82984 0.00070 0.00000 0.05873 0.05849 2.88833 D47 2.82336 0.00004 0.00000 0.05264 0.05250 2.87586 D48 -1.24368 0.00046 0.00000 0.06417 0.06445 -1.17924 D49 0.72054 0.00014 0.00000 0.05854 0.05847 0.77901 D50 0.76607 0.00001 0.00000 0.05007 0.05019 0.81626 D51 2.98221 0.00043 0.00000 0.06161 0.06213 3.04434 D52 -1.33675 0.00012 0.00000 0.05598 0.05616 -1.28059 D53 -0.00843 -0.00001 0.00000 0.01904 0.01914 0.01071 D54 2.14203 0.00024 0.00000 0.03269 0.03263 2.17466 D55 -2.11734 0.00024 0.00000 0.03467 0.03461 -2.08273 D56 -2.16630 0.00011 0.00000 0.01035 0.01053 -2.15577 D57 -0.01584 0.00035 0.00000 0.02400 0.02402 0.00818 D58 2.00797 0.00035 0.00000 0.02598 0.02601 2.03398 D59 2.08130 0.00003 0.00000 0.01464 0.01482 2.09612 D60 -2.05142 0.00027 0.00000 0.02829 0.02831 -2.02311 D61 -0.02761 0.00027 0.00000 0.03027 0.03030 0.00268 D62 0.18698 -0.00049 0.00000 -0.06992 -0.06982 0.11716 D63 -1.63144 -0.00077 0.00000 -0.06738 -0.06720 -1.69864 D64 1.97590 -0.00036 0.00000 -0.05060 -0.05036 1.92555 D65 1.91148 0.00022 0.00000 -0.03371 -0.03390 1.87758 D66 0.09305 -0.00006 0.00000 -0.03117 -0.03128 0.06178 D67 -2.58278 0.00036 0.00000 -0.01439 -0.01444 -2.59722 D68 -1.75662 -0.00048 0.00000 -0.03077 -0.03100 -1.78762 D69 2.70814 -0.00076 0.00000 -0.02824 -0.02838 2.67976 D70 0.03230 -0.00035 0.00000 -0.01146 -0.01154 0.02076 D71 1.26035 -0.00054 0.00000 -0.04811 -0.04746 1.21289 D72 -1.92753 -0.00028 0.00000 -0.02857 -0.02755 -1.95508 D73 -0.39988 -0.00107 0.00000 -0.04708 -0.04740 -0.44729 D74 2.69543 -0.00082 0.00000 -0.02754 -0.02750 2.66793 D75 -3.05273 -0.00059 0.00000 -0.05319 -0.05341 -3.10613 D76 0.04258 -0.00034 0.00000 -0.03365 -0.03350 0.00908 D77 -1.34006 0.00044 0.00000 0.06491 0.06425 -1.27581 D78 1.82670 0.00057 0.00000 0.06194 0.06093 1.88763 D79 3.01882 0.00080 0.00000 0.05672 0.05680 3.07562 D80 -0.09760 0.00092 0.00000 0.05375 0.05348 -0.04413 D81 0.32479 0.00099 0.00000 0.06223 0.06220 0.38699 D82 -2.79163 0.00111 0.00000 0.05927 0.05888 -2.73276 D83 0.12243 -0.00072 0.00000 -0.07200 -0.07269 0.04973 D84 -2.99775 -0.00090 0.00000 -0.07623 -0.07698 -3.07473 D85 -0.10229 0.00046 0.00000 0.06477 0.06544 -0.03684 D86 3.00087 0.00106 0.00000 0.08296 0.08309 3.08397 Item Value Threshold Converged? Maximum Force 0.010405 0.000450 NO RMS Force 0.001925 0.000300 NO Maximum Displacement 0.287318 0.001800 NO RMS Displacement 0.043948 0.001200 NO Predicted change in Energy=-2.467524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.187425 0.735105 -0.747923 2 6 0 -1.264426 1.348049 0.098808 3 6 0 -1.340162 -1.361172 0.042992 4 6 0 -2.223336 -0.660530 -0.778927 5 1 0 -2.752477 1.324138 -1.484544 6 1 0 -2.823224 -1.185813 -1.535701 7 6 0 -0.928762 0.712360 1.404962 8 1 0 0.082404 1.055445 1.755762 9 1 0 -1.673906 1.092574 2.158899 10 6 0 -0.978796 -0.808966 1.377379 11 1 0 0.003533 -1.232363 1.722172 12 1 0 -1.749505 -1.169239 2.115078 13 1 0 -1.214165 -2.448815 -0.082533 14 1 0 -1.072897 2.431617 0.030937 15 6 0 0.431423 -0.728445 -1.050905 16 1 0 0.149337 -1.425269 -1.844188 17 6 0 0.396898 0.679141 -1.124553 18 1 0 0.031042 1.267726 -1.968940 19 6 0 1.490790 1.192119 -0.254475 20 8 0 1.945398 2.294486 0.005242 21 6 0 1.531153 -1.083688 -0.109786 22 8 0 2.016595 -2.128282 0.293551 23 8 0 2.124875 0.099920 0.370711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394482 0.000000 3 C 2.395365 2.710853 0.000000 4 C 1.396441 2.392554 1.395151 0.000000 5 H 1.099480 2.172987 3.396894 2.171818 0.000000 6 H 2.171350 3.394396 2.173130 1.099316 2.511469 7 C 2.493926 1.490909 2.514706 2.886195 3.471233 8 H 3.394581 2.155241 3.285926 3.832186 4.313737 9 H 2.973399 2.115872 3.257195 3.464977 3.806786 10 C 2.891686 2.523696 1.488659 2.494107 3.985811 11 H 3.843513 3.301750 2.154473 3.397268 4.941085 12 H 3.466276 3.261500 2.120835 2.976334 4.492234 13 H 3.395191 3.801524 1.102089 2.168261 4.308970 14 H 2.174154 1.102456 3.802213 3.397169 2.518765 15 C 3.015317 2.917117 2.176113 2.669518 3.812920 16 H 3.365927 3.669502 2.405029 2.710938 4.013615 17 C 2.612223 2.168882 2.922912 2.963073 3.234839 18 H 2.587695 2.441367 3.583180 3.196329 2.825916 19 C 3.739200 2.782147 3.823882 4.183550 4.419934 20 O 4.480977 3.347756 4.915299 5.169660 5.023054 21 C 4.188442 3.711080 2.888735 3.837056 5.102654 22 O 5.192055 4.784130 3.452399 4.613190 6.150193 23 O 4.500081 3.622032 3.774741 4.561456 5.359967 6 7 8 9 10 6 H 0.000000 7 C 3.979893 0.000000 8 H 4.929466 1.123932 0.000000 9 H 4.490217 1.126154 1.802365 0.000000 10 C 3.468424 1.522398 2.178382 2.170209 0.000000 11 H 4.313520 2.179849 2.289414 2.899977 1.123885 12 H 3.805435 2.172164 2.904172 2.263501 1.126050 13 H 2.509172 3.505299 4.164163 4.216256 2.208132 14 H 4.313212 2.205576 2.490701 2.585047 3.510433 15 C 3.322189 3.155520 3.343869 4.248690 2.809229 16 H 2.998104 4.035930 4.372420 5.068378 3.468574 17 C 3.743833 2.856033 2.921767 3.903872 3.219730 18 H 3.788719 3.551461 3.731100 4.469517 4.065744 19 C 5.089874 2.972900 2.458310 3.981154 3.572974 20 O 6.101373 3.566951 2.840826 4.379748 4.479407 21 C 4.583041 3.401681 3.186696 4.489482 2.930354 22 O 5.259112 4.240236 4.001909 5.241491 3.447846 23 O 5.456299 3.281685 2.646334 4.314361 3.387068 11 12 13 14 15 11 H 0.000000 12 H 1.797638 0.000000 13 H 2.493892 2.598730 0.000000 14 H 4.176569 4.215164 4.883794 0.000000 15 C 2.850785 3.869651 2.570093 3.663243 0.000000 16 H 3.574547 4.398515 2.451573 4.459318 1.092901 17 C 3.451438 4.303344 3.669529 2.562543 1.409934 18 H 4.458195 5.078223 4.349914 2.563754 2.233336 19 C 3.463694 4.657286 4.539025 2.861872 2.333479 20 O 4.376912 5.486448 5.699952 3.021519 3.541988 21 C 2.389937 3.964853 3.066119 4.377014 1.490406 22 O 2.626032 4.291996 3.268331 5.514219 2.505968 23 O 2.846316 4.434456 4.225005 3.972154 2.361135 16 17 18 19 20 16 H 0.000000 17 C 2.237789 0.000000 18 H 2.698477 1.092370 0.000000 19 C 3.343262 1.488886 2.252991 0.000000 20 O 4.525793 2.506716 2.935368 1.220383 0.000000 21 C 2.243711 2.328916 3.352004 2.280759 3.405421 22 O 2.924176 3.537805 4.538079 3.406151 4.432727 23 O 3.336873 2.357374 3.349906 1.409191 2.232017 21 22 23 21 C 0.000000 22 O 1.220456 0.000000 23 O 1.408656 2.232165 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.254229 -0.869082 -0.591626 2 6 0 1.271736 -1.373548 0.259727 3 6 0 1.478542 1.317348 0.004703 4 6 0 2.357750 0.517079 -0.725371 5 1 0 2.818000 -1.537445 -1.258192 6 1 0 3.010155 0.955547 -1.493882 7 6 0 0.917631 -0.625337 1.499727 8 1 0 -0.121267 -0.895053 1.833146 9 1 0 1.614790 -0.979586 2.310098 10 6 0 1.041110 0.885651 1.360578 11 1 0 0.067747 1.377653 1.631901 12 1 0 1.799686 1.266589 2.100468 13 1 0 1.409350 2.396721 -0.206876 14 1 0 1.031492 -2.449495 0.265202 15 6 0 -0.278581 0.682441 -1.111038 16 1 0 0.066163 1.303169 -1.941870 17 6 0 -0.308413 -0.726785 -1.077762 18 1 0 0.060624 -1.394059 -1.859957 19 6 0 -1.457601 -1.122258 -0.217676 20 8 0 -1.973712 -2.180094 0.104734 21 6 0 -1.394908 1.157471 -0.245319 22 8 0 -1.844914 2.250519 0.058410 23 8 0 -2.062089 0.041836 0.297394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2222695 0.8761248 0.6723820 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 470.3021084781 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.015635 0.000778 -0.005240 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) = -0.499352214021E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 0.000106651 0.000149976 0.000125664 2 6 -0.000893170 -0.000177497 0.000468492 3 6 -0.000908934 0.000140532 -0.000487066 4 6 0.000610893 -0.001260827 0.000912302 5 1 -0.000034144 -0.000049454 -0.000064045 6 1 0.000336307 0.000053996 -0.000357704 7 6 0.000184049 0.000380358 -0.000279768 8 1 0.000143276 0.000073396 -0.000309475 9 1 0.000175798 -0.000001403 0.000169473 10 6 0.000210007 0.000682227 0.000155166 11 1 -0.000038519 -0.000135783 0.000216772 12 1 -0.000322270 0.000170567 -0.000235314 13 1 0.000428772 0.000020414 0.000310839 14 1 0.000049114 -0.000115568 -0.000308192 15 6 0.000093693 0.000004187 -0.000328895 16 1 -0.000559102 0.000548121 -0.000093380 17 6 0.000993460 0.000212545 0.001311284 18 1 0.000557796 0.000240336 -0.000031966 19 6 -0.000178766 -0.001235166 -0.000773714 20 8 -0.001244315 0.000275387 0.000326253 21 6 -0.000493586 0.000146653 -0.001756762 22 8 -0.000638579 -0.000230011 0.000491685 23 8 0.001421568 0.000107012 0.000538352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001756762 RMS 0.000551283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001245028 RMS 0.000295557 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 12 16 17 25 28 29 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05124 0.00176 0.00266 0.00882 0.01067 Eigenvalues --- 0.01228 0.01400 0.01580 0.01920 0.02405 Eigenvalues --- 0.02690 0.02795 0.03004 0.03376 0.03619 Eigenvalues --- 0.03772 0.03874 0.03937 0.04003 0.04117 Eigenvalues --- 0.04508 0.04831 0.05165 0.06101 0.06558 Eigenvalues --- 0.06585 0.06995 0.07157 0.08286 0.08812 Eigenvalues --- 0.08898 0.09582 0.10344 0.10623 0.12631 Eigenvalues --- 0.13094 0.13682 0.15173 0.18750 0.28369 Eigenvalues --- 0.28605 0.29488 0.31259 0.32125 0.32199 Eigenvalues --- 0.32245 0.32837 0.33349 0.33693 0.34955 Eigenvalues --- 0.36347 0.36616 0.36969 0.37359 0.38125 Eigenvalues --- 0.39545 0.43893 0.50804 0.60626 0.68060 Eigenvalues --- 1.12573 1.13663 1.19090 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D81 1 -0.54997 -0.53947 -0.16500 0.14650 0.14325 D73 D29 D13 D35 D82 1 -0.14091 0.13487 0.12015 -0.11841 0.11571 RFO step: Lambda0=9.268294120D-06 Lambda=-1.13059072D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05889417 RMS(Int)= 0.00140575 Iteration 2 RMS(Cart)= 0.00178767 RMS(Int)= 0.00052038 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00052038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63519 -0.00013 0.00000 0.00101 0.00109 2.63628 R2 2.63889 0.00030 0.00000 0.00094 0.00077 2.63966 R3 2.07772 0.00003 0.00000 -0.00007 -0.00007 2.07765 R4 2.81741 -0.00052 0.00000 -0.00523 -0.00518 2.81223 R5 2.08334 -0.00009 0.00000 -0.00036 -0.00036 2.08298 R6 4.09859 0.00014 0.00000 -0.00317 -0.00312 4.09547 R7 2.63645 -0.00125 0.00000 -0.00632 -0.00656 2.62989 R8 2.81316 0.00032 0.00000 0.00587 0.00604 2.81920 R9 2.08265 -0.00001 0.00000 0.00043 0.00043 2.08308 R10 4.11226 0.00003 0.00000 -0.03732 -0.03744 4.07482 R11 2.07741 0.00004 0.00000 0.00080 0.00080 2.07821 R12 2.12392 0.00005 0.00000 0.00095 0.00095 2.12487 R13 2.12812 0.00000 0.00000 -0.00013 -0.00013 2.12800 R14 2.87692 -0.00014 0.00000 -0.00216 -0.00188 2.87504 R15 2.12383 0.00008 0.00000 -0.00003 -0.00003 2.12380 R16 2.12793 0.00001 0.00000 0.00058 0.00058 2.12850 R17 2.06528 -0.00014 0.00000 -0.00086 -0.00086 2.06442 R18 2.66439 -0.00063 0.00000 0.00098 0.00083 2.66522 R19 2.81646 -0.00088 0.00000 -0.00997 -0.01000 2.80645 R20 2.06428 -0.00003 0.00000 0.00021 0.00021 2.06449 R21 2.81359 -0.00111 0.00000 -0.00710 -0.00709 2.80650 R22 2.30619 -0.00015 0.00000 0.00063 0.00063 2.30682 R23 2.66298 0.00049 0.00000 0.00166 0.00171 2.66470 R24 2.30633 0.00011 0.00000 0.00048 0.00048 2.30681 R25 2.66197 0.00068 0.00000 0.00683 0.00686 2.66883 A1 2.05986 -0.00017 0.00000 0.00049 0.00045 2.06031 A2 2.10771 0.00016 0.00000 0.00234 0.00236 2.11008 A3 2.10289 0.00001 0.00000 -0.00200 -0.00206 2.10083 A4 2.08698 0.00014 0.00000 0.00890 0.00912 2.09610 A5 2.10555 0.00007 0.00000 0.00277 0.00254 2.10809 A6 1.59974 -0.00009 0.00000 0.01144 0.01128 1.61102 A7 2.01961 -0.00014 0.00000 -0.00203 -0.00227 2.01733 A8 1.76216 -0.00002 0.00000 -0.02217 -0.02310 1.73907 A9 1.70654 -0.00007 0.00000 -0.01371 -0.01294 1.69361 A10 2.08915 0.00004 0.00000 -0.00675 -0.00630 2.08285 A11 2.09542 -0.00003 0.00000 0.01006 0.00973 2.10515 A12 1.64405 -0.00014 0.00000 -0.02671 -0.02699 1.61707 A13 2.02686 0.00005 0.00000 -0.00459 -0.00458 2.02228 A14 1.71642 0.00004 0.00000 0.04021 0.03934 1.75577 A15 1.70785 -0.00004 0.00000 -0.00923 -0.00821 1.69963 A16 2.06298 0.00016 0.00000 -0.00129 -0.00165 2.06133 A17 2.10234 -0.00012 0.00000 -0.00330 -0.00324 2.09911 A18 2.10718 -0.00006 0.00000 0.00265 0.00280 2.10998 A19 1.92393 -0.00012 0.00000 -0.00383 -0.00371 1.92022 A20 1.86878 0.00008 0.00000 0.00924 0.00943 1.87821 A21 1.98537 -0.00004 0.00000 -0.00519 -0.00565 1.97972 A22 1.85800 0.00001 0.00000 -0.00367 -0.00374 1.85426 A23 1.91799 0.00012 0.00000 0.00513 0.00496 1.92295 A24 1.90474 -0.00004 0.00000 -0.00155 -0.00110 1.90364 A25 1.97675 -0.00002 0.00000 0.00441 0.00397 1.98072 A26 1.92562 0.00000 0.00000 -0.00059 -0.00040 1.92522 A27 1.87801 -0.00004 0.00000 -0.01052 -0.01046 1.86755 A28 1.92003 0.00003 0.00000 0.00321 0.00295 1.92298 A29 1.90746 -0.00002 0.00000 -0.00490 -0.00438 1.90308 A30 1.85117 0.00005 0.00000 0.00828 0.00822 1.85939 A31 1.54015 0.00008 0.00000 0.02102 0.02233 1.56248 A32 1.87193 0.00007 0.00000 0.01037 0.00803 1.87996 A33 1.78645 -0.00031 0.00000 -0.05316 -0.05230 1.73415 A34 2.20470 -0.00003 0.00000 -0.00940 -0.00950 2.19520 A35 2.09072 0.00007 0.00000 0.01529 0.01526 2.10598 A36 1.86399 0.00003 0.00000 0.00290 0.00307 1.86705 A37 1.87255 0.00002 0.00000 0.00110 -0.00109 1.87145 A38 1.58408 -0.00004 0.00000 -0.01331 -0.01259 1.57149 A39 1.69803 -0.00018 0.00000 0.03516 0.03632 1.73435 A40 2.19752 -0.00003 0.00000 -0.00171 -0.00141 2.19612 A41 1.87072 0.00014 0.00000 -0.00410 -0.00425 1.86647 A42 2.10848 -0.00002 0.00000 -0.00341 -0.00363 2.10485 A43 2.35926 -0.00112 0.00000 -0.02204 -0.02218 2.33709 A44 1.89950 0.00051 0.00000 0.00843 0.00824 1.90774 A45 2.02425 0.00061 0.00000 0.01419 0.01404 2.03829 A46 2.35489 -0.00051 0.00000 -0.00561 -0.00573 2.34916 A47 1.90299 0.00042 0.00000 0.00360 0.00332 1.90631 A48 2.02505 0.00009 0.00000 0.00275 0.00262 2.02766 A49 1.88625 -0.00109 0.00000 -0.00929 -0.00928 1.87698 D1 -0.60206 0.00005 0.00000 0.00938 0.00929 -0.59277 D2 2.95238 -0.00013 0.00000 -0.01686 -0.01729 2.93509 D3 1.20618 0.00000 0.00000 -0.00813 -0.00935 1.19683 D4 2.70944 0.00010 0.00000 0.00408 0.00441 2.71386 D5 -0.01930 -0.00007 0.00000 -0.02217 -0.02216 -0.04146 D6 -1.76550 0.00006 0.00000 -0.01344 -0.01423 -1.77973 D7 0.00593 -0.00001 0.00000 -0.00320 -0.00319 0.00275 D8 -2.98029 0.00013 0.00000 0.01052 0.01092 -2.96936 D9 2.97810 -0.00005 0.00000 0.00253 0.00211 2.98021 D10 -0.00812 0.00009 0.00000 0.01625 0.01622 0.00810 D11 2.73182 -0.00012 0.00000 -0.02848 -0.02878 2.70304 D12 -1.53717 -0.00013 0.00000 -0.02968 -0.02991 -1.56708 D13 0.56855 -0.00016 0.00000 -0.02843 -0.02828 0.54027 D14 -0.80298 0.00009 0.00000 -0.00254 -0.00260 -0.80558 D15 1.21122 0.00008 0.00000 -0.00374 -0.00373 1.20749 D16 -2.96625 0.00005 0.00000 -0.00249 -0.00210 -2.96834 D17 1.01668 -0.00005 0.00000 -0.03115 -0.03057 0.98611 D18 3.03087 -0.00006 0.00000 -0.03235 -0.03170 2.99917 D19 -1.14659 -0.00008 0.00000 -0.03110 -0.03007 -1.17666 D20 -1.13892 0.00033 0.00000 0.09163 0.09132 -1.04760 D21 1.09863 0.00028 0.00000 0.08466 0.08450 1.18313 D22 -3.06918 0.00024 0.00000 0.08239 0.08212 -2.98706 D23 0.96539 0.00045 0.00000 0.10028 0.09988 1.06527 D24 -3.08025 0.00041 0.00000 0.09331 0.09306 -2.98719 D25 -0.96487 0.00036 0.00000 0.09103 0.09068 -0.87419 D26 3.02834 0.00028 0.00000 0.08839 0.08834 3.11668 D27 -1.01730 0.00023 0.00000 0.08142 0.08152 -0.93578 D28 1.09808 0.00019 0.00000 0.07914 0.07914 1.17722 D29 0.60190 -0.00014 0.00000 0.00798 0.00809 0.60999 D30 -2.69551 -0.00028 0.00000 -0.00634 -0.00668 -2.70219 D31 -2.95274 0.00003 0.00000 0.00340 0.00383 -2.94890 D32 0.03303 -0.00011 0.00000 -0.01092 -0.01093 0.02210 D33 -1.17982 -0.00010 0.00000 -0.02165 -0.02049 -1.20032 D34 1.80595 -0.00025 0.00000 -0.03597 -0.03526 1.77069 D35 -0.58344 0.00003 0.00000 -0.02713 -0.02735 -0.61078 D36 -2.74433 0.00000 0.00000 -0.03413 -0.03385 -2.77818 D37 1.52673 -0.00003 0.00000 -0.03778 -0.03756 1.48917 D38 2.95550 -0.00011 0.00000 -0.02613 -0.02662 2.92887 D39 0.79460 -0.00014 0.00000 -0.03313 -0.03313 0.76148 D40 -1.21752 -0.00018 0.00000 -0.03679 -0.03684 -1.25436 D41 1.15699 -0.00011 0.00000 -0.03596 -0.03715 1.11984 D42 -1.00391 -0.00013 0.00000 -0.04296 -0.04365 -1.04756 D43 -3.01603 -0.00017 0.00000 -0.04661 -0.04737 -3.06340 D44 -1.29801 0.00041 0.00000 0.09953 0.09918 -1.19883 D45 0.93008 0.00042 0.00000 0.09934 0.09931 1.02939 D46 2.88833 0.00034 0.00000 0.08373 0.08361 2.97194 D47 2.87586 0.00039 0.00000 0.10522 0.10523 2.98109 D48 -1.17924 0.00041 0.00000 0.10503 0.10535 -1.07389 D49 0.77901 0.00033 0.00000 0.08943 0.08965 0.86867 D50 0.81626 0.00034 0.00000 0.10278 0.10267 0.91893 D51 3.04434 0.00035 0.00000 0.10258 0.10280 -3.13604 D52 -1.28059 0.00028 0.00000 0.08698 0.08710 -1.19349 D53 0.01071 0.00005 0.00000 0.03495 0.03484 0.04555 D54 2.17466 0.00006 0.00000 0.03984 0.03951 2.21416 D55 -2.08273 0.00013 0.00000 0.04883 0.04857 -2.03416 D56 -2.15577 0.00015 0.00000 0.03982 0.04004 -2.11572 D57 0.00818 0.00016 0.00000 0.04471 0.04471 0.05289 D58 2.03398 0.00022 0.00000 0.05370 0.05377 2.08775 D59 2.09612 0.00010 0.00000 0.04223 0.04237 2.13850 D60 -2.02311 0.00010 0.00000 0.04713 0.04704 -1.97608 D61 0.00268 0.00017 0.00000 0.05612 0.05610 0.05878 D62 0.11716 -0.00032 0.00000 -0.10527 -0.10562 0.01154 D63 -1.69864 -0.00026 0.00000 -0.08759 -0.08730 -1.78595 D64 1.92555 -0.00046 0.00000 -0.06712 -0.06706 1.85849 D65 1.87758 -0.00017 0.00000 -0.07339 -0.07405 1.80352 D66 0.06178 -0.00011 0.00000 -0.05571 -0.05574 0.00604 D67 -2.59722 -0.00031 0.00000 -0.03524 -0.03549 -2.63271 D68 -1.78762 -0.00001 0.00000 -0.05084 -0.05125 -1.83888 D69 2.67976 0.00005 0.00000 -0.03316 -0.03294 2.64682 D70 0.02076 -0.00014 0.00000 -0.01269 -0.01269 0.00807 D71 1.21289 -0.00032 0.00000 -0.03255 -0.03137 1.18153 D72 -1.95508 0.00009 0.00000 0.00514 0.00663 -1.94845 D73 -0.44729 -0.00025 0.00000 -0.02998 -0.03002 -0.47731 D74 2.66793 0.00016 0.00000 0.00771 0.00797 2.67591 D75 -3.10613 -0.00037 0.00000 -0.04224 -0.04279 3.13426 D76 0.00908 0.00004 0.00000 -0.00455 -0.00480 0.00429 D77 -1.27581 0.00051 0.00000 0.07538 0.07395 -1.20185 D78 1.88763 0.00019 0.00000 0.03929 0.03780 1.92543 D79 3.07562 0.00053 0.00000 0.06191 0.06231 3.13793 D80 -0.04413 0.00020 0.00000 0.02582 0.02616 -0.01797 D81 0.38699 0.00035 0.00000 0.08054 0.08053 0.46752 D82 -2.73276 0.00002 0.00000 0.04445 0.04437 -2.68838 D83 0.04973 -0.00021 0.00000 -0.02880 -0.02918 0.02055 D84 -3.07473 -0.00044 0.00000 -0.05659 -0.05786 -3.13259 D85 -0.03684 0.00012 0.00000 0.02108 0.02137 -0.01547 D86 3.08397 0.00043 0.00000 0.05063 0.05137 3.13534 Item Value Threshold Converged? Maximum Force 0.001245 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.266063 0.001800 NO RMS Displacement 0.058845 0.001200 NO Predicted change in Energy=-7.249786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.197255 0.696328 -0.759359 2 6 0 -1.296507 1.351187 0.080878 3 6 0 -1.290564 -1.357182 0.065596 4 6 0 -2.191626 -0.700485 -0.767236 5 1 0 -2.780850 1.254036 -1.505789 6 1 0 -2.765388 -1.252887 -1.525574 7 6 0 -0.931148 0.753684 1.393946 8 1 0 0.081238 1.121963 1.716121 9 1 0 -1.663708 1.137087 2.158428 10 6 0 -0.961236 -0.767422 1.395770 11 1 0 0.016849 -1.174072 1.771353 12 1 0 -1.752327 -1.118404 2.116648 13 1 0 -1.120999 -2.441729 -0.034932 14 1 0 -1.123390 2.435692 -0.013277 15 6 0 0.408354 -0.702874 -1.089910 16 1 0 0.085722 -1.346338 -1.911674 17 6 0 0.405095 0.707478 -1.096866 18 1 0 0.074741 1.342144 -1.922446 19 6 0 1.502001 1.147204 -0.197388 20 8 0 1.929286 2.237910 0.146036 21 6 0 1.499740 -1.129427 -0.177505 22 8 0 1.932631 -2.208157 0.195431 23 8 0 2.133711 0.014360 0.355768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395057 0.000000 3 C 2.391556 2.708418 0.000000 4 C 1.396847 2.393719 1.391680 0.000000 5 H 1.099445 2.174908 3.392442 2.170898 0.000000 6 H 2.170092 3.394038 2.172051 1.099739 2.507048 7 C 2.498607 1.488168 2.519811 2.893807 3.475660 8 H 3.391267 2.150521 3.279059 3.828092 4.311577 9 H 2.998736 2.120586 3.277279 3.494979 3.832515 10 C 2.883554 2.515919 1.491856 2.489364 3.976975 11 H 3.847746 3.310519 2.156957 3.397952 4.945957 12 H 3.429668 3.232801 2.115904 2.946935 4.450661 13 H 3.395662 3.798739 1.102316 2.171277 4.310128 14 H 2.176054 1.102265 3.797376 3.397821 2.524099 15 C 2.975941 2.914869 2.156302 2.619927 3.764767 16 H 3.272965 3.627321 2.409124 2.629292 3.891519 17 C 2.624169 2.167232 2.913658 2.972201 3.258250 18 H 2.632834 2.427697 3.619769 3.262401 2.887173 19 C 3.768765 2.819697 3.760257 4.169120 4.479525 20 O 4.497171 3.346082 4.826861 5.142971 5.087427 21 C 4.164097 3.746892 2.810119 3.762706 5.076287 22 O 5.138445 4.807222 3.336166 4.495475 6.090799 23 O 4.523920 3.691756 3.700134 4.525559 5.399547 6 7 8 9 10 6 H 0.000000 7 C 3.989280 0.000000 8 H 4.924609 1.124433 0.000000 9 H 4.527421 1.126088 1.800194 0.000000 10 C 3.467692 1.521404 2.181548 2.168471 0.000000 11 H 4.314716 2.181141 2.297601 2.883670 1.123867 12 H 3.782877 2.168258 2.922605 2.257618 1.126356 13 H 2.517811 3.505481 4.148669 4.232409 2.208107 14 H 4.311475 2.201451 2.483512 2.587396 3.503091 15 C 3.250377 3.175747 3.363160 4.269730 2.838758 16 H 2.878651 4.046139 4.387872 5.078743 3.517165 17 C 3.752170 2.826982 2.861744 3.880908 3.202409 18 H 3.867560 3.515190 3.645229 4.440471 4.066211 19 C 5.072979 2.933840 2.383427 3.946097 3.503068 20 O 6.084398 3.455762 2.669417 4.262761 4.353042 21 C 4.474801 3.453228 3.265995 4.538840 2.943237 22 O 5.093700 4.290708 4.102421 5.289392 3.448333 23 O 5.398753 3.319304 2.699998 4.350918 3.357304 11 12 13 14 15 11 H 0.000000 12 H 1.803416 0.000000 13 H 2.482804 2.603662 0.000000 14 H 4.185146 4.190912 4.877470 0.000000 15 C 2.926112 3.888858 2.544703 3.654583 0.000000 16 H 3.687696 4.433706 2.485602 4.401093 1.092443 17 C 3.452195 4.279601 3.657072 2.548953 1.410373 18 H 4.469770 5.070183 4.394337 2.505254 2.233049 19 C 3.386730 4.591121 4.448254 2.930321 2.327112 20 O 4.235645 5.357464 5.588918 3.063222 3.533979 21 C 2.449286 3.979848 2.934405 4.429205 1.485111 22 O 2.687579 4.296225 3.071201 5.563107 2.498280 23 O 2.810224 4.414198 4.096115 4.075261 2.362471 16 17 18 19 20 16 H 0.000000 17 C 2.232503 0.000000 18 H 2.688526 1.092482 0.000000 19 C 3.341014 1.485134 2.247420 0.000000 20 O 4.525454 2.492024 2.918964 1.220718 0.000000 21 C 2.248075 2.327594 3.344265 2.276719 3.410008 22 O 2.931501 3.536146 4.532306 3.405613 4.446344 23 O 3.344705 2.361921 3.345538 1.410097 2.242755 21 22 23 21 C 0.000000 22 O 1.220711 0.000000 23 O 1.412285 2.237348 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.287889 -0.733208 -0.650641 2 6 0 1.343816 -1.365338 0.158879 3 6 0 1.376788 1.342467 0.111599 4 6 0 2.302332 0.663349 -0.675128 5 1 0 2.894079 -1.307963 -1.365463 6 1 0 2.914881 1.198504 -1.415276 7 6 0 0.932651 -0.746796 1.448450 8 1 0 -0.097360 -1.097248 1.732373 9 1 0 1.627295 -1.130711 2.247294 10 6 0 0.984129 0.773666 1.433688 11 1 0 -0.002883 1.198201 1.763313 12 1 0 1.749440 1.122677 2.182800 13 1 0 1.226893 2.427905 -0.008634 14 1 0 1.159456 -2.448460 0.070304 15 6 0 -0.281687 0.697206 -1.106078 16 1 0 0.083899 1.326050 -1.921145 17 6 0 -0.298073 -0.713039 -1.096350 18 1 0 0.057324 -1.362260 -1.899918 19 6 0 -1.437538 -1.126669 -0.238358 20 8 0 -1.894105 -2.207141 0.099696 21 6 0 -1.403933 1.149792 -0.245100 22 8 0 -1.836671 2.238831 0.096760 23 8 0 -2.075632 0.021402 0.274617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2180397 0.8886698 0.6799338 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 471.0951049882 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999654 -0.023445 0.000986 -0.011899 Ang= -3.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502253786724E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 -0.001111899 -0.000800789 0.000658411 2 6 0.001750300 0.000654976 -0.001980229 3 6 0.003389709 -0.001504051 0.003388740 4 6 -0.003712953 0.003162135 -0.003040600 5 1 0.000228141 0.000151041 0.000054555 6 1 -0.000004527 -0.000059930 0.000098413 7 6 -0.000200033 -0.000421818 0.000870273 8 1 -0.000257999 -0.000212877 0.000601249 9 1 -0.000072085 0.000159098 -0.000147483 10 6 -0.000245415 -0.001108311 -0.000653202 11 1 -0.000021582 0.000204146 -0.000294921 12 1 0.000373137 -0.000206399 0.000244735 13 1 -0.000172192 -0.000132295 0.000232685 14 1 -0.000938184 0.000312982 -0.000163823 15 6 -0.001782009 -0.000966185 -0.000634384 16 1 0.000624412 -0.000322294 -0.000524262 17 6 -0.001519366 0.000014878 -0.001169287 18 1 0.000234201 0.000191061 -0.000127523 19 6 0.000176109 0.001991087 0.001232403 20 8 0.002033491 -0.000824734 0.000905802 21 6 0.001816759 -0.001025288 0.002386493 22 8 0.000767988 0.000607196 0.000004175 23 8 -0.001356004 0.000136371 -0.001942221 ------------------------------------------------------------------- Cartesian Forces: Max 0.003712953 RMS 0.001260461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004934614 RMS 0.000698414 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 8 9 10 11 12 16 18 23 25 27 28 29 30 31 32 33 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 --- -0.05324 0.00142 0.00379 0.00931 0.01065 Eigenvalues --- 0.01245 0.01366 0.01635 0.01767 0.02412 Eigenvalues --- 0.02671 0.02773 0.03016 0.03377 0.03605 Eigenvalues --- 0.03807 0.03889 0.03945 0.04097 0.04133 Eigenvalues --- 0.04730 0.04824 0.05152 0.06089 0.06557 Eigenvalues --- 0.06635 0.07057 0.07157 0.08436 0.08809 Eigenvalues --- 0.08929 0.09661 0.10392 0.10595 0.12741 Eigenvalues --- 0.13129 0.13697 0.15285 0.18758 0.28405 Eigenvalues --- 0.28949 0.29575 0.31483 0.32125 0.32207 Eigenvalues --- 0.32244 0.33001 0.33369 0.33890 0.34984 Eigenvalues --- 0.36392 0.36629 0.37029 0.37430 0.38167 Eigenvalues --- 0.39720 0.44748 0.50889 0.60760 0.68131 Eigenvalues --- 1.12638 1.13670 1.19258 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D81 D73 1 -0.54713 -0.54042 -0.16365 0.14975 -0.14375 D29 D67 R7 D35 D82 1 0.13792 0.13078 0.13068 -0.12579 0.11622 RFO step: Lambda0=3.395800478D-05 Lambda=-4.12745739D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01494421 RMS(Int)= 0.00015154 Iteration 2 RMS(Cart)= 0.00017333 RMS(Int)= 0.00004197 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63628 0.00057 0.00000 -0.00109 -0.00109 2.63519 R2 2.63966 -0.00061 0.00000 -0.00039 -0.00039 2.63927 R3 2.07765 -0.00008 0.00000 0.00007 0.00007 2.07772 R4 2.81223 0.00155 0.00000 0.00322 0.00323 2.81546 R5 2.08298 0.00017 0.00000 -0.00001 -0.00001 2.08297 R6 4.09547 0.00028 0.00000 0.00674 0.00674 4.10222 R7 2.62989 0.00493 0.00000 0.00694 0.00695 2.63684 R8 2.81920 -0.00100 0.00000 -0.00403 -0.00404 2.81516 R9 2.08308 0.00008 0.00000 -0.00022 -0.00022 2.08285 R10 4.07482 0.00037 0.00000 0.02594 0.02593 4.10075 R11 2.07821 -0.00004 0.00000 -0.00056 -0.00056 2.07765 R12 2.12487 -0.00013 0.00000 -0.00074 -0.00074 2.12413 R13 2.12800 0.00000 0.00000 0.00005 0.00005 2.12804 R14 2.87504 0.00044 0.00000 0.00136 0.00136 2.87640 R15 2.12380 -0.00019 0.00000 0.00014 0.00014 2.12395 R16 2.12850 -0.00004 0.00000 -0.00028 -0.00028 2.12823 R17 2.06442 0.00040 0.00000 0.00031 0.00031 2.06473 R18 2.66522 0.00200 0.00000 -0.00153 -0.00153 2.66369 R19 2.80645 0.00226 0.00000 0.00616 0.00616 2.81261 R20 2.06449 0.00014 0.00000 0.00025 0.00025 2.06474 R21 2.80650 0.00264 0.00000 0.00564 0.00565 2.81215 R22 2.30682 0.00023 0.00000 -0.00037 -0.00037 2.30645 R23 2.66470 -0.00101 0.00000 -0.00055 -0.00055 2.66414 R24 2.30681 -0.00026 0.00000 -0.00034 -0.00034 2.30647 R25 2.66883 -0.00124 0.00000 -0.00538 -0.00539 2.66344 A1 2.06031 0.00038 0.00000 0.00119 0.00116 2.06147 A2 2.11008 -0.00045 0.00000 -0.00252 -0.00250 2.10758 A3 2.10083 0.00006 0.00000 0.00074 0.00075 2.10158 A4 2.09610 -0.00027 0.00000 -0.00618 -0.00626 2.08984 A5 2.10809 -0.00035 0.00000 -0.00468 -0.00474 2.10334 A6 1.61102 0.00069 0.00000 0.00730 0.00734 1.61837 A7 2.01733 0.00042 0.00000 0.00461 0.00458 2.02192 A8 1.73907 -0.00032 0.00000 0.00204 0.00201 1.74108 A9 1.69361 0.00013 0.00000 0.00707 0.00708 1.70068 A10 2.08285 -0.00023 0.00000 0.00463 0.00457 2.08742 A11 2.10515 0.00029 0.00000 -0.00204 -0.00205 2.10311 A12 1.61707 0.00012 0.00000 0.00331 0.00337 1.62043 A13 2.02228 -0.00016 0.00000 0.00009 0.00013 2.02241 A14 1.75577 0.00016 0.00000 -0.01279 -0.01284 1.74293 A15 1.69963 -0.00003 0.00000 0.00256 0.00257 1.70220 A16 2.06133 -0.00055 0.00000 -0.00011 -0.00015 2.06118 A17 2.09911 0.00034 0.00000 0.00248 0.00250 2.10161 A18 2.10998 0.00021 0.00000 -0.00217 -0.00215 2.10783 A19 1.92022 0.00027 0.00000 0.00347 0.00352 1.92373 A20 1.87821 -0.00021 0.00000 -0.00454 -0.00447 1.87374 A21 1.97972 0.00026 0.00000 0.00187 0.00169 1.98142 A22 1.85426 -0.00008 0.00000 0.00049 0.00047 1.85473 A23 1.92295 -0.00039 0.00000 -0.00293 -0.00287 1.92008 A24 1.90364 0.00013 0.00000 0.00151 0.00155 1.90519 A25 1.98072 0.00010 0.00000 0.00045 0.00023 1.98095 A26 1.92522 0.00000 0.00000 -0.00065 -0.00056 1.92465 A27 1.86755 -0.00002 0.00000 0.00443 0.00447 1.87202 A28 1.92298 -0.00007 0.00000 -0.00238 -0.00233 1.92065 A29 1.90308 0.00002 0.00000 0.00169 0.00176 1.90484 A30 1.85939 -0.00004 0.00000 -0.00357 -0.00360 1.85579 A31 1.56248 0.00019 0.00000 -0.00050 -0.00047 1.56201 A32 1.87996 -0.00007 0.00000 -0.00410 -0.00414 1.87582 A33 1.73415 0.00034 0.00000 0.00463 0.00466 1.73881 A34 2.19520 0.00005 0.00000 0.00311 0.00312 2.19832 A35 2.10598 -0.00003 0.00000 -0.00345 -0.00347 2.10252 A36 1.86705 -0.00025 0.00000 0.00033 0.00033 1.86738 A37 1.87145 -0.00008 0.00000 0.00326 0.00325 1.87471 A38 1.57149 -0.00018 0.00000 -0.00465 -0.00464 1.56686 A39 1.73435 0.00064 0.00000 0.00234 0.00234 1.73670 A40 2.19612 0.00026 0.00000 0.00247 0.00248 2.19860 A41 1.86647 -0.00041 0.00000 0.00103 0.00102 1.86749 A42 2.10485 0.00000 0.00000 -0.00390 -0.00391 2.10094 A43 2.33709 0.00306 0.00000 0.01795 0.01790 2.35498 A44 1.90774 -0.00084 0.00000 -0.00468 -0.00468 1.90305 A45 2.03829 -0.00221 0.00000 -0.01308 -0.01314 2.02515 A46 2.34916 0.00129 0.00000 0.00400 0.00397 2.35313 A47 1.90631 -0.00070 0.00000 -0.00317 -0.00319 1.90313 A48 2.02766 -0.00058 0.00000 -0.00072 -0.00074 2.02693 A49 1.87698 0.00220 0.00000 0.00653 0.00655 1.88353 D1 -0.59277 -0.00019 0.00000 -0.00639 -0.00633 -0.59910 D2 2.93509 0.00032 0.00000 0.01143 0.01139 2.94648 D3 1.19683 -0.00020 0.00000 -0.00065 -0.00067 1.19616 D4 2.71386 -0.00010 0.00000 -0.00245 -0.00240 2.71146 D5 -0.04146 0.00041 0.00000 0.01537 0.01532 -0.02614 D6 -1.77973 -0.00011 0.00000 0.00328 0.00326 -1.77647 D7 0.00275 0.00012 0.00000 -0.00207 -0.00207 0.00068 D8 -2.96936 0.00015 0.00000 -0.00318 -0.00319 -2.97255 D9 2.98021 -0.00002 0.00000 -0.00630 -0.00631 2.97391 D10 0.00810 0.00001 0.00000 -0.00742 -0.00743 0.00067 D11 2.70304 0.00044 0.00000 0.02806 0.02804 2.73108 D12 -1.56708 0.00037 0.00000 0.02795 0.02795 -1.53913 D13 0.54027 0.00056 0.00000 0.02787 0.02786 0.56814 D14 -0.80558 -0.00020 0.00000 0.00929 0.00926 -0.79632 D15 1.20749 -0.00027 0.00000 0.00918 0.00917 1.21666 D16 -2.96834 -0.00009 0.00000 0.00911 0.00909 -2.95926 D17 0.98611 -0.00011 0.00000 0.01976 0.01976 1.00587 D18 2.99917 -0.00018 0.00000 0.01965 0.01967 3.01884 D19 -1.17666 0.00001 0.00000 0.01958 0.01958 -1.15707 D20 -1.04760 -0.00017 0.00000 0.00623 0.00624 -1.04136 D21 1.18313 0.00002 0.00000 0.00785 0.00786 1.19099 D22 -2.98706 0.00006 0.00000 0.00321 0.00322 -2.98384 D23 1.06527 -0.00034 0.00000 0.00182 0.00178 1.06705 D24 -2.98719 -0.00015 0.00000 0.00344 0.00340 -2.98379 D25 -0.87419 -0.00012 0.00000 -0.00120 -0.00124 -0.87543 D26 3.11668 0.00006 0.00000 0.00889 0.00886 3.12554 D27 -0.93578 0.00025 0.00000 0.01050 0.01048 -0.92530 D28 1.17722 0.00028 0.00000 0.00586 0.00584 1.18306 D29 0.60999 0.00027 0.00000 -0.00723 -0.00726 0.60273 D30 -2.70219 0.00025 0.00000 -0.00563 -0.00566 -2.70785 D31 -2.94890 -0.00003 0.00000 0.00012 0.00010 -2.94880 D32 0.02210 -0.00004 0.00000 0.00172 0.00170 0.02380 D33 -1.20032 0.00005 0.00000 0.00483 0.00484 -1.19548 D34 1.77069 0.00003 0.00000 0.00642 0.00644 1.77713 D35 -0.61078 -0.00003 0.00000 0.02879 0.02878 -0.58200 D36 -2.77818 -0.00001 0.00000 0.03209 0.03211 -2.74607 D37 1.48917 0.00004 0.00000 0.03420 0.03419 1.52336 D38 2.92887 0.00014 0.00000 0.02234 0.02232 2.95120 D39 0.76148 0.00016 0.00000 0.02565 0.02565 0.78713 D40 -1.25436 0.00022 0.00000 0.02775 0.02773 -1.22663 D41 1.11984 0.00014 0.00000 0.02633 0.02629 1.14613 D42 -1.04756 0.00016 0.00000 0.02963 0.02962 -1.01794 D43 -3.06340 0.00022 0.00000 0.03174 0.03170 -3.03170 D44 -1.19883 -0.00037 0.00000 -0.00095 -0.00097 -1.19980 D45 1.02939 -0.00026 0.00000 0.00122 0.00123 1.03062 D46 2.97194 -0.00041 0.00000 0.00223 0.00222 2.97416 D47 2.98109 -0.00019 0.00000 -0.00444 -0.00439 2.97670 D48 -1.07389 -0.00008 0.00000 -0.00226 -0.00219 -1.07608 D49 0.86867 -0.00023 0.00000 -0.00125 -0.00120 0.86747 D50 0.91893 -0.00006 0.00000 -0.00209 -0.00209 0.91684 D51 -3.13604 0.00006 0.00000 0.00009 0.00011 -3.13593 D52 -1.19349 -0.00010 0.00000 0.00110 0.00110 -1.19239 D53 0.04555 -0.00007 0.00000 -0.03640 -0.03643 0.00912 D54 2.21416 -0.00004 0.00000 -0.03876 -0.03880 2.17536 D55 -2.03416 -0.00012 0.00000 -0.04345 -0.04345 -2.07762 D56 -2.11572 -0.00031 0.00000 -0.04008 -0.04008 -2.15580 D57 0.05289 -0.00029 0.00000 -0.04244 -0.04245 0.01044 D58 2.08775 -0.00036 0.00000 -0.04713 -0.04710 2.04064 D59 2.13850 -0.00007 0.00000 -0.03989 -0.03992 2.09858 D60 -1.97608 -0.00005 0.00000 -0.04225 -0.04229 -2.01836 D61 0.05878 -0.00012 0.00000 -0.04694 -0.04694 0.01184 D62 0.01154 -0.00029 0.00000 -0.00563 -0.00563 0.00591 D63 -1.78595 -0.00011 0.00000 -0.00332 -0.00333 -1.78928 D64 1.85849 0.00023 0.00000 -0.00126 -0.00125 1.85724 D65 1.80352 -0.00007 0.00000 -0.00809 -0.00809 1.79544 D66 0.00604 0.00011 0.00000 -0.00578 -0.00579 0.00025 D67 -2.63271 0.00045 0.00000 -0.00372 -0.00371 -2.63643 D68 -1.83888 -0.00054 0.00000 -0.00931 -0.00932 -1.84820 D69 2.64682 -0.00036 0.00000 -0.00700 -0.00703 2.63980 D70 0.00807 -0.00002 0.00000 -0.00494 -0.00495 0.00312 D71 1.18153 0.00036 0.00000 0.01917 0.01920 1.20072 D72 -1.94845 -0.00008 0.00000 0.00686 0.00691 -1.94154 D73 -0.47731 -0.00007 0.00000 0.01768 0.01768 -0.45963 D74 2.67591 -0.00051 0.00000 0.00538 0.00540 2.68130 D75 3.13426 0.00034 0.00000 0.01664 0.01664 -3.13229 D76 0.00429 -0.00010 0.00000 0.00433 0.00435 0.00864 D77 -1.20185 -0.00031 0.00000 -0.00846 -0.00853 -1.21038 D78 1.92543 0.00018 0.00000 0.00884 0.00881 1.93424 D79 3.13793 -0.00035 0.00000 -0.01323 -0.01330 3.12464 D80 -0.01797 0.00014 0.00000 0.00407 0.00405 -0.01392 D81 0.46752 -0.00013 0.00000 -0.01340 -0.01346 0.45406 D82 -2.68838 0.00036 0.00000 0.00389 0.00388 -2.68450 D83 0.02055 -0.00017 0.00000 -0.00127 -0.00124 0.01931 D84 -3.13259 0.00027 0.00000 0.01296 0.01270 -3.11989 D85 -0.01547 0.00016 0.00000 -0.00186 -0.00189 -0.01736 D86 3.13534 -0.00021 0.00000 -0.01166 -0.01163 3.12371 Item Value Threshold Converged? Maximum Force 0.004935 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.065188 0.001800 NO RMS Displacement 0.014950 0.001200 NO Predicted change in Energy=-1.959473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.203644 0.699432 -0.761367 2 6 0 -1.299587 1.354496 0.074188 3 6 0 -1.300851 -1.356410 0.070348 4 6 0 -2.204366 -0.697208 -0.763996 5 1 0 -2.782422 1.257709 -1.511167 6 1 0 -2.783183 -1.252073 -1.516242 7 6 0 -0.945885 0.757780 1.392732 8 1 0 0.055168 1.137492 1.735055 9 1 0 -1.698204 1.130912 2.143010 10 6 0 -0.953339 -0.764328 1.392442 11 1 0 0.040019 -1.154512 1.744924 12 1 0 -1.718266 -1.129973 2.133750 13 1 0 -1.137885 -2.442020 -0.028322 14 1 0 -1.133999 2.439994 -0.021981 15 6 0 0.412835 -0.704967 -1.090648 16 1 0 0.089310 -1.349167 -1.911702 17 6 0 0.410540 0.704592 -1.094342 18 1 0 0.084786 1.343668 -1.918519 19 6 0 1.507507 1.143823 -0.189769 20 8 0 1.956071 2.223702 0.159980 21 6 0 1.508603 -1.135782 -0.180189 22 8 0 1.953907 -2.213425 0.180484 23 8 0 2.137254 0.006365 0.355350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394483 0.000000 3 C 2.394425 2.710909 0.000000 4 C 1.396643 2.393882 1.395356 0.000000 5 H 1.099480 2.172906 3.395565 2.171201 0.000000 6 H 2.171191 3.394809 2.173813 1.099444 2.509787 7 C 2.495097 1.489877 2.518829 2.890024 3.472093 8 H 3.395034 2.154282 3.290833 3.836258 4.313274 9 H 2.979438 2.118704 3.261991 3.471153 3.813740 10 C 2.888728 2.519344 1.489717 2.493952 3.983104 11 H 3.840915 3.298640 2.154739 3.397215 4.938331 12 H 3.458904 3.254178 2.117342 2.969934 4.485407 13 H 3.397340 3.801341 1.102199 2.173239 4.311766 14 H 2.172645 1.102258 3.801190 3.396808 2.516500 15 C 2.987763 2.920723 2.170025 2.637518 3.773407 16 H 3.282936 3.630784 2.420976 2.646361 3.899112 17 C 2.635310 2.170801 2.921146 2.985282 3.267215 18 H 2.644042 2.426415 3.628499 3.276937 2.897276 19 C 3.781118 2.827337 3.769045 4.182958 4.490273 20 O 4.524988 3.370785 4.840741 5.166690 5.116561 21 C 4.181694 3.761932 2.829219 3.784088 5.090501 22 O 5.163046 4.829760 3.367500 4.525725 6.110913 23 O 4.535504 3.702484 3.709306 4.538460 5.408601 6 7 8 9 10 6 H 0.000000 7 C 3.984633 0.000000 8 H 4.933274 1.124043 0.000000 9 H 4.499547 1.126112 1.800217 0.000000 10 C 3.470831 1.522126 2.179768 2.170278 0.000000 11 H 4.314533 2.180116 2.292075 2.898802 1.123943 12 H 3.804129 2.170090 2.906101 2.260993 1.126209 13 H 2.517317 3.506420 4.164827 4.218351 2.206191 14 H 4.310914 2.206047 2.489539 2.592143 3.507265 15 C 3.270319 3.186366 3.392224 4.275919 2.834730 16 H 2.901212 4.053411 4.414009 5.078059 3.513762 17 C 3.769138 2.833418 2.884300 3.887030 3.194055 18 H 3.889080 3.517092 3.659508 4.440759 4.060027 19 C 5.090173 2.944906 2.411282 3.964670 3.492878 20 O 6.111567 3.477061 2.697063 4.298875 4.348788 21 C 4.496442 3.476229 3.308838 4.562759 2.944878 22 O 5.122801 4.325089 4.153378 5.326726 3.467104 23 O 5.412691 3.338642 2.741919 4.378478 3.349820 11 12 13 14 15 11 H 0.000000 12 H 1.800932 0.000000 13 H 2.487878 2.594776 0.000000 14 H 4.173816 4.211082 4.882020 0.000000 15 C 2.895091 3.888311 2.559418 3.664086 0.000000 16 H 3.662135 4.436334 2.499491 4.407410 1.092607 17 C 3.413940 4.279956 3.665404 2.558746 1.409566 18 H 4.434380 5.078463 4.404453 2.506836 2.233807 19 C 3.343487 4.579793 4.458973 2.947162 2.329789 20 O 4.194715 5.351977 5.601517 3.102971 3.538750 21 C 2.421394 3.970772 2.955203 4.449107 1.488370 22 O 2.689189 4.298136 3.107255 5.588422 2.503222 23 O 2.770730 4.395339 4.107108 4.094633 2.360196 16 17 18 19 20 16 H 0.000000 17 C 2.233649 0.000000 18 H 2.692847 1.092613 0.000000 19 C 3.345345 1.488124 2.247810 0.000000 20 O 4.532334 2.503934 2.931949 1.220521 0.000000 21 C 2.249014 2.329892 3.346151 2.279626 3.406182 22 O 2.932729 3.538641 4.533468 3.406974 4.437174 23 O 3.342314 2.360227 3.342378 1.409804 2.233289 21 22 23 21 C 0.000000 22 O 1.220530 0.000000 23 O 1.409434 2.234202 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.303440 -0.714055 -0.657630 2 6 0 1.362203 -1.359695 0.143497 3 6 0 1.378086 1.351103 0.124748 4 6 0 2.311720 0.682525 -0.667937 5 1 0 2.909668 -1.279569 -1.379806 6 1 0 2.924026 1.230106 -1.398700 7 6 0 0.957600 -0.753629 1.443002 8 1 0 -0.058733 -1.126259 1.745802 9 1 0 1.676329 -1.126285 2.225744 10 6 0 0.973180 0.768394 1.434618 11 1 0 -0.031777 1.165657 1.743635 12 1 0 1.708817 1.134378 2.204840 13 1 0 1.225123 2.436947 0.013444 14 1 0 1.194935 -2.444867 0.046568 15 6 0 -0.289701 0.701765 -1.102385 16 1 0 0.070849 1.339585 -1.912927 17 6 0 -0.294775 -0.707786 -1.098201 18 1 0 0.061286 -1.353232 -1.904688 19 6 0 -1.430449 -1.136219 -0.237270 20 8 0 -1.898814 -2.211771 0.099620 21 6 0 -1.419779 1.143380 -0.240326 22 8 0 -1.873826 2.225331 0.095702 23 8 0 -2.076070 0.007545 0.275102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202156 0.8807846 0.6754173 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 470.5621668375 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002281 -0.000238 -0.003566 Ang= -0.49 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) = -0.504146044022E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 0.000082814 -0.000035197 0.000119679 2 6 0.000235835 -0.000069297 -0.000068360 3 6 -0.000581161 0.000476752 -0.000507236 4 6 0.000639321 -0.000403696 0.000450669 5 1 -0.000002843 -0.000011843 -0.000011418 6 1 0.000029808 -0.000006360 0.000006876 7 6 -0.000005220 0.000027072 -0.000057539 8 1 -0.000015929 0.000016763 0.000055679 9 1 -0.000039276 -0.000002245 -0.000034459 10 6 -0.000064126 0.000060028 -0.000069345 11 1 0.000020602 0.000018112 -0.000038384 12 1 0.000063267 -0.000020072 0.000060077 13 1 -0.000029733 0.000019772 -0.000028788 14 1 -0.000121193 0.000009246 0.000027090 15 6 -0.000266599 -0.000653479 0.000077166 16 1 0.000102417 -0.000043441 -0.000009263 17 6 0.000097279 0.000711585 -0.000060863 18 1 -0.000085300 0.000012417 0.000045614 19 6 0.000129622 -0.000070570 0.000190010 20 8 -0.000143013 0.000093072 -0.000077574 21 6 -0.000265975 -0.000044981 0.000031879 22 8 0.000099528 0.000005768 -0.000022784 23 8 0.000119876 -0.000089405 -0.000078726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711585 RMS 0.000208100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836632 RMS 0.000093448 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 16 18 23 25 27 28 29 30 31 32 33 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05299 0.00018 0.00385 0.00806 0.01084 Eigenvalues --- 0.01241 0.01388 0.01570 0.02048 0.02387 Eigenvalues --- 0.02622 0.02749 0.03032 0.03345 0.03604 Eigenvalues --- 0.03787 0.03890 0.03947 0.04086 0.04212 Eigenvalues --- 0.04799 0.04856 0.05180 0.06070 0.06553 Eigenvalues --- 0.06628 0.07038 0.07173 0.08467 0.08807 Eigenvalues --- 0.08930 0.09675 0.10395 0.10586 0.12715 Eigenvalues --- 0.13108 0.14044 0.15352 0.18777 0.28450 Eigenvalues --- 0.28838 0.29634 0.31534 0.32126 0.32210 Eigenvalues --- 0.32245 0.33011 0.33368 0.33942 0.35005 Eigenvalues --- 0.36408 0.36641 0.37048 0.37441 0.38217 Eigenvalues --- 0.39774 0.44968 0.50983 0.60729 0.68026 Eigenvalues --- 1.12025 1.13670 1.18087 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D81 D73 1 -0.55766 -0.53380 -0.16175 0.14444 -0.14148 D29 R7 D67 D35 R1 1 0.13830 0.13255 0.13128 -0.12643 0.11277 RFO step: Lambda0=3.899912927D-10 Lambda=-9.64388097D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05375145 RMS(Int)= 0.00150705 Iteration 2 RMS(Cart)= 0.00184648 RMS(Int)= 0.00032613 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00032613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63519 -0.00010 0.00000 0.00111 0.00129 2.63648 R2 2.63927 0.00006 0.00000 0.00162 0.00193 2.64120 R3 2.07772 0.00000 0.00000 -0.00012 -0.00012 2.07759 R4 2.81546 -0.00013 0.00000 -0.00191 -0.00196 2.81350 R5 2.08297 -0.00001 0.00000 -0.00018 -0.00018 2.08279 R6 4.10222 -0.00014 0.00000 -0.03429 -0.03436 4.06786 R7 2.63684 -0.00084 0.00000 -0.01980 -0.01970 2.61714 R8 2.81516 0.00002 0.00000 0.00207 0.00200 2.81716 R9 2.08285 -0.00002 0.00000 0.00116 0.00116 2.08402 R10 4.10075 -0.00016 0.00000 0.01421 0.01418 4.11494 R11 2.07765 -0.00002 0.00000 0.00104 0.00104 2.07869 R12 2.12413 0.00001 0.00000 -0.00064 -0.00064 2.12350 R13 2.12804 0.00000 0.00000 0.00078 0.00078 2.12883 R14 2.87640 -0.00003 0.00000 -0.00045 -0.00061 2.87579 R15 2.12395 0.00000 0.00000 0.00142 0.00142 2.12536 R16 2.12823 0.00000 0.00000 -0.00096 -0.00096 2.12726 R17 2.06473 0.00000 0.00000 -0.00120 -0.00120 2.06353 R18 2.66369 0.00048 0.00000 0.00301 0.00287 2.66656 R19 2.81261 -0.00006 0.00000 -0.00511 -0.00510 2.80751 R20 2.06474 0.00000 0.00000 -0.00012 -0.00012 2.06462 R21 2.81215 -0.00001 0.00000 0.00351 0.00351 2.81565 R22 2.30645 0.00001 0.00000 0.00016 0.00016 2.30661 R23 2.66414 0.00012 0.00000 -0.00356 -0.00357 2.66057 R24 2.30647 0.00002 0.00000 0.00014 0.00014 2.30660 R25 2.66344 0.00011 0.00000 0.00540 0.00539 2.66884 A1 2.06147 0.00001 0.00000 -0.00272 -0.00312 2.05834 A2 2.10758 0.00001 0.00000 0.00445 0.00466 2.11224 A3 2.10158 -0.00001 0.00000 -0.00171 -0.00151 2.10006 A4 2.08984 -0.00008 0.00000 -0.01271 -0.01332 2.07652 A5 2.10334 0.00007 0.00000 -0.00269 -0.00264 2.10070 A6 1.61837 -0.00009 0.00000 0.00396 0.00415 1.62252 A7 2.02192 0.00000 0.00000 0.00416 0.00427 2.02618 A8 1.74108 0.00013 0.00000 0.02024 0.01998 1.76106 A9 1.70068 0.00001 0.00000 0.00446 0.00456 1.70524 A10 2.08742 0.00001 0.00000 0.01443 0.01379 2.10121 A11 2.10311 -0.00002 0.00000 -0.00541 -0.00522 2.09789 A12 1.62043 -0.00001 0.00000 -0.01409 -0.01394 1.60650 A13 2.02241 0.00001 0.00000 -0.00295 -0.00261 2.01981 A14 1.74293 0.00005 0.00000 -0.01292 -0.01313 1.72980 A15 1.70220 -0.00005 0.00000 0.01192 0.01206 1.71426 A16 2.06118 0.00010 0.00000 0.00442 0.00394 2.06512 A17 2.10161 -0.00003 0.00000 -0.00339 -0.00315 2.09846 A18 2.10783 -0.00007 0.00000 -0.00124 -0.00101 2.10682 A19 1.92373 0.00001 0.00000 0.00307 0.00370 1.92744 A20 1.87374 0.00002 0.00000 -0.00743 -0.00694 1.86680 A21 1.98142 -0.00006 0.00000 -0.00257 -0.00445 1.97697 A22 1.85473 -0.00001 0.00000 0.00532 0.00505 1.85978 A23 1.92008 0.00006 0.00000 0.00271 0.00325 1.92333 A24 1.90519 -0.00002 0.00000 -0.00085 -0.00034 1.90485 A25 1.98095 0.00004 0.00000 0.00199 0.00011 1.98106 A26 1.92465 0.00000 0.00000 -0.00357 -0.00301 1.92165 A27 1.87202 -0.00001 0.00000 0.01016 0.01071 1.88273 A28 1.92065 -0.00001 0.00000 -0.00421 -0.00368 1.91698 A29 1.90484 -0.00002 0.00000 0.00427 0.00479 1.90963 A30 1.85579 0.00000 0.00000 -0.00891 -0.00917 1.84662 A31 1.56201 0.00001 0.00000 0.01653 0.01687 1.57887 A32 1.87582 -0.00006 0.00000 -0.01248 -0.01321 1.86261 A33 1.73881 0.00009 0.00000 -0.00962 -0.00937 1.72944 A34 2.19832 0.00005 0.00000 0.00582 0.00600 2.20432 A35 2.10252 -0.00002 0.00000 -0.00555 -0.00561 2.09691 A36 1.86738 -0.00005 0.00000 0.00112 0.00106 1.86844 A37 1.87471 -0.00007 0.00000 0.01267 0.01192 1.88663 A38 1.56686 0.00000 0.00000 -0.00813 -0.00782 1.55903 A39 1.73670 0.00004 0.00000 0.01088 0.01123 1.74793 A40 2.19860 0.00000 0.00000 -0.00232 -0.00216 2.19644 A41 1.86749 -0.00001 0.00000 -0.00327 -0.00339 1.86411 A42 2.10094 0.00003 0.00000 -0.00141 -0.00152 2.09942 A43 2.35498 -0.00020 0.00000 -0.01997 -0.01996 2.33503 A44 1.90305 -0.00003 0.00000 0.00345 0.00341 1.90646 A45 2.02515 0.00023 0.00000 0.01653 0.01655 2.04169 A46 2.35313 0.00006 0.00000 0.00287 0.00287 2.35600 A47 1.90313 0.00002 0.00000 0.00195 0.00190 1.90502 A48 2.02693 -0.00008 0.00000 -0.00482 -0.00482 2.02211 A49 1.88353 0.00007 0.00000 -0.00309 -0.00316 1.88036 D1 -0.59910 0.00000 0.00000 -0.01503 -0.01480 -0.61391 D2 2.94648 0.00004 0.00000 0.01587 0.01582 2.96231 D3 1.19616 0.00008 0.00000 0.00865 0.00839 1.20454 D4 2.71146 -0.00002 0.00000 -0.01502 -0.01478 2.69667 D5 -0.02614 0.00002 0.00000 0.01588 0.01584 -0.01030 D6 -1.77647 0.00006 0.00000 0.00866 0.00841 -1.76806 D7 0.00068 0.00002 0.00000 -0.01683 -0.01687 -0.01619 D8 -2.97255 -0.00002 0.00000 -0.01536 -0.01538 -2.98794 D9 2.97391 0.00004 0.00000 -0.01622 -0.01627 2.95764 D10 0.00067 0.00000 0.00000 -0.01475 -0.01478 -0.01411 D11 2.73108 -0.00002 0.00000 0.08739 0.08710 2.81818 D12 -1.53913 -0.00002 0.00000 0.09117 0.09114 -1.44799 D13 0.56814 -0.00006 0.00000 0.08336 0.08324 0.65138 D14 -0.79632 -0.00004 0.00000 0.05658 0.05642 -0.73990 D15 1.21666 -0.00004 0.00000 0.06036 0.06046 1.27712 D16 -2.95926 -0.00008 0.00000 0.05254 0.05257 -2.90669 D17 1.00587 0.00003 0.00000 0.07381 0.07390 1.07977 D18 3.01884 0.00004 0.00000 0.07758 0.07795 3.09679 D19 -1.15707 -0.00001 0.00000 0.06977 0.07005 -1.08703 D20 -1.04136 0.00009 0.00000 0.04856 0.04865 -0.99271 D21 1.19099 0.00007 0.00000 0.04590 0.04605 1.23704 D22 -2.98384 0.00011 0.00000 0.04393 0.04402 -2.93982 D23 1.06705 0.00001 0.00000 0.03962 0.03923 1.10628 D24 -2.98379 -0.00001 0.00000 0.03696 0.03663 -2.94716 D25 -0.87543 0.00003 0.00000 0.03499 0.03460 -0.84084 D26 3.12554 0.00004 0.00000 0.04998 0.04994 -3.10771 D27 -0.92530 0.00002 0.00000 0.04731 0.04733 -0.87796 D28 1.18306 0.00006 0.00000 0.04534 0.04530 1.22836 D29 0.60273 -0.00005 0.00000 -0.01794 -0.01821 0.58452 D30 -2.70785 0.00000 0.00000 -0.01963 -0.01992 -2.72777 D31 -2.94880 -0.00003 0.00000 -0.00170 -0.00176 -2.95056 D32 0.02380 0.00001 0.00000 -0.00339 -0.00346 0.02034 D33 -1.19548 -0.00011 0.00000 0.00284 0.00313 -1.19235 D34 1.77713 -0.00006 0.00000 0.00115 0.00142 1.77855 D35 -0.58200 0.00002 0.00000 0.08702 0.08711 -0.49489 D36 -2.74607 0.00001 0.00000 0.09385 0.09418 -2.65189 D37 1.52336 0.00002 0.00000 0.10061 0.10069 1.62404 D38 2.95120 0.00002 0.00000 0.07231 0.07218 3.02338 D39 0.78713 0.00000 0.00000 0.07914 0.07925 0.86638 D40 -1.22663 0.00001 0.00000 0.08590 0.08576 -1.14087 D41 1.14613 0.00005 0.00000 0.06645 0.06616 1.21228 D42 -1.01794 0.00003 0.00000 0.07328 0.07322 -0.94472 D43 -3.03170 0.00004 0.00000 0.08004 0.07973 -2.95197 D44 -1.19980 0.00000 0.00000 0.04108 0.04094 -1.15886 D45 1.03062 0.00004 0.00000 0.05090 0.05078 1.08140 D46 2.97416 0.00001 0.00000 0.04443 0.04433 3.01850 D47 2.97670 -0.00002 0.00000 0.03160 0.03185 3.00855 D48 -1.07608 0.00002 0.00000 0.04142 0.04170 -1.03438 D49 0.86747 -0.00001 0.00000 0.03494 0.03524 0.90272 D50 0.91684 -0.00003 0.00000 0.03462 0.03462 0.95146 D51 -3.13593 0.00001 0.00000 0.04444 0.04447 -3.09146 D52 -1.19239 -0.00002 0.00000 0.03797 0.03802 -1.15437 D53 0.00912 -0.00003 0.00000 -0.11388 -0.11379 -0.10467 D54 2.17536 -0.00001 0.00000 -0.12036 -0.12048 2.05488 D55 -2.07762 -0.00004 0.00000 -0.13102 -0.13086 -2.20848 D56 -2.15580 -0.00005 0.00000 -0.11812 -0.11790 -2.27370 D57 0.01044 -0.00002 0.00000 -0.12459 -0.12459 -0.11415 D58 2.04064 -0.00005 0.00000 -0.13526 -0.13497 1.90567 D59 2.09858 -0.00006 0.00000 -0.12557 -0.12565 1.97293 D60 -2.01836 -0.00003 0.00000 -0.13205 -0.13234 -2.15071 D61 0.01184 -0.00006 0.00000 -0.14271 -0.14273 -0.13088 D62 0.00591 0.00003 0.00000 -0.05605 -0.05609 -0.05018 D63 -1.78928 0.00009 0.00000 -0.05447 -0.05434 -1.84362 D64 1.85724 0.00004 0.00000 -0.03999 -0.03994 1.81729 D65 1.79544 0.00002 0.00000 -0.04144 -0.04160 1.75383 D66 0.00025 0.00007 0.00000 -0.03986 -0.03986 -0.03961 D67 -2.63643 0.00003 0.00000 -0.02538 -0.02545 -2.66188 D68 -1.84820 -0.00003 0.00000 -0.04057 -0.04065 -1.88885 D69 2.63980 0.00003 0.00000 -0.03899 -0.03890 2.60089 D70 0.00312 -0.00002 0.00000 -0.02451 -0.02450 -0.02138 D71 1.20072 0.00008 0.00000 0.04697 0.04744 1.24816 D72 -1.94154 0.00002 0.00000 0.03567 0.03627 -1.90526 D73 -0.45963 0.00002 0.00000 0.03450 0.03445 -0.42518 D74 2.68130 -0.00004 0.00000 0.02320 0.02328 2.70458 D75 -3.13229 0.00004 0.00000 0.02990 0.02972 -3.10257 D76 0.00864 -0.00002 0.00000 0.01861 0.01855 0.02719 D77 -1.21038 -0.00003 0.00000 0.04490 0.04440 -1.16599 D78 1.93424 -0.00001 0.00000 0.03988 0.03931 1.97356 D79 3.12464 0.00004 0.00000 0.02780 0.02798 -3.13057 D80 -0.01392 0.00005 0.00000 0.02278 0.02289 0.00898 D81 0.45406 0.00000 0.00000 0.04157 0.04159 0.49565 D82 -2.68450 0.00002 0.00000 0.03655 0.03651 -2.64799 D83 0.01931 -0.00007 0.00000 -0.01108 -0.01128 0.00803 D84 -3.11989 -0.00005 0.00000 -0.01497 -0.01533 -3.13522 D85 -0.01736 0.00006 0.00000 -0.00424 -0.00409 -0.02145 D86 3.12371 0.00001 0.00000 -0.01317 -0.01287 3.11085 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.223513 0.001800 NO RMS Displacement 0.053774 0.001200 NO Predicted change in Energy=-6.640688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.192897 0.694002 -0.777204 2 6 0 -1.295609 1.363681 0.055196 3 6 0 -1.300234 -1.344479 0.092265 4 6 0 -2.197178 -0.703305 -0.745843 5 1 0 -2.761891 1.233691 -1.547720 6 1 0 -2.781058 -1.272105 -1.484453 7 6 0 -0.988084 0.789911 1.394174 8 1 0 -0.034166 1.225473 1.797957 9 1 0 -1.810931 1.119096 2.089603 10 6 0 -0.913038 -0.730042 1.394172 11 1 0 0.121673 -1.061038 1.685285 12 1 0 -1.599988 -1.138582 2.186885 13 1 0 -1.148613 -2.433956 0.013203 14 1 0 -1.136623 2.448700 -0.055368 15 6 0 0.399487 -0.705583 -1.109567 16 1 0 0.057173 -1.326721 -1.939873 17 6 0 0.415421 0.704930 -1.072722 18 1 0 0.118216 1.369641 -1.887271 19 6 0 1.510648 1.099226 -0.142642 20 8 0 1.940026 2.172257 0.249942 21 6 0 1.499667 -1.176873 -0.229395 22 8 0 1.953704 -2.268144 0.075314 23 8 0 2.138665 -0.059680 0.352082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395165 0.000000 3 C 2.389190 2.708417 0.000000 4 C 1.397665 2.393098 1.384933 0.000000 5 H 1.099416 2.176287 3.387175 2.171142 0.000000 6 H 2.170647 3.394767 2.164283 1.099997 2.506667 7 C 2.485086 1.488840 2.519529 2.875982 3.463824 8 H 3.402062 2.155818 3.334211 3.856128 4.316724 9 H 2.923214 2.112863 3.212378 3.392652 3.761327 10 C 2.894963 2.514535 1.490776 2.495875 3.991144 11 H 3.808051 3.247328 2.154036 3.378673 4.902351 12 H 3.534929 3.301221 2.125953 3.024400 4.574382 13 H 3.391075 3.800712 1.102814 2.161201 4.300090 14 H 2.171572 1.102165 3.799575 3.396566 2.518900 15 C 2.964752 2.917512 2.177530 2.622016 3.734578 16 H 3.240052 3.612282 2.443860 2.626110 3.828396 17 C 2.625028 2.152621 2.915603 2.985908 3.255845 18 H 2.651410 2.402522 3.646506 3.310741 2.903239 19 C 3.779302 2.825625 3.732015 4.166647 4.499658 20 O 4.507917 3.340817 4.784515 5.135845 5.120598 21 C 4.175559 3.788004 2.823296 3.762665 5.070471 22 O 5.166758 4.873252 3.382537 4.511412 6.093761 23 O 4.539355 3.729387 3.680249 4.518763 5.412717 6 7 8 9 10 6 H 0.000000 7 C 3.969025 0.000000 8 H 4.955555 1.123705 0.000000 9 H 4.408272 1.126526 1.803681 0.000000 10 C 3.474163 1.521804 2.181627 2.170056 0.000000 11 H 4.303213 2.177686 2.294583 2.941328 1.124693 12 H 3.858948 2.172994 2.862135 2.269597 1.125699 13 H 2.501549 3.510864 4.221227 4.168246 2.205877 14 H 4.311709 2.207898 2.479215 2.612171 3.500793 15 C 3.252284 3.229640 3.517204 4.295356 2.827017 16 H 2.875056 4.085164 4.526965 5.070356 3.523236 17 C 3.780961 2.839476 2.951930 3.889534 3.147938 18 H 3.942952 3.511106 3.691193 4.427178 4.029890 19 C 5.083543 2.949770 2.483609 4.002025 3.403274 20 O 6.095932 3.434236 2.681452 4.308501 4.227597 21 C 4.461933 3.562741 3.497723 4.648579 2.942240 22 O 5.083595 4.443558 4.373155 5.450067 3.510464 23 O 5.389481 3.403574 2.909186 4.473007 3.293665 11 12 13 14 15 11 H 0.000000 12 H 1.794919 0.000000 13 H 2.508862 2.570335 0.000000 14 H 4.114783 4.255701 4.883152 0.000000 15 C 2.831029 3.879688 2.577692 3.663396 0.000000 16 H 3.635453 4.451035 2.548410 4.385238 1.091971 17 C 3.288090 4.252699 3.671245 2.546485 1.411084 18 H 4.321037 5.083517 4.436665 2.468776 2.233941 19 C 3.152350 4.484478 4.424854 2.972666 2.329583 20 O 3.977539 5.219684 5.550940 3.104095 3.536027 21 C 2.361840 3.930361 2.941513 4.486100 1.485669 22 O 2.721296 4.285250 3.107366 5.640551 2.502225 23 O 2.616945 4.302099 4.069179 4.145539 2.361853 16 17 18 19 20 16 H 0.000000 17 C 2.237834 0.000000 18 H 2.697566 1.092548 0.000000 19 C 3.350798 1.489980 2.248493 0.000000 20 O 4.536880 2.495378 2.920764 1.220608 0.000000 21 C 2.242538 2.329801 3.337917 2.277778 3.411797 22 O 2.923026 3.538851 4.522635 3.403378 4.443855 23 O 3.345304 2.363105 3.337645 1.407913 2.243086 21 22 23 21 C 0.000000 22 O 1.220602 0.000000 23 O 1.412287 2.233411 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.325455 -0.561299 -0.712046 2 6 0 1.431095 -1.311553 0.051970 3 6 0 1.302728 1.388920 0.214724 4 6 0 2.260655 0.831541 -0.615785 5 1 0 2.948578 -1.036014 -1.483459 6 1 0 2.843574 1.461969 -1.303360 7 6 0 1.045911 -0.818019 1.402785 8 1 0 0.099772 -1.316666 1.747584 9 1 0 1.857041 -1.141520 2.114456 10 6 0 0.897153 0.694993 1.470267 11 1 0 -0.162635 0.962828 1.734930 12 1 0 1.533139 1.096507 2.307828 13 1 0 1.101431 2.472660 0.180281 14 1 0 1.329288 -2.396225 -0.115035 15 6 0 -0.317534 0.729946 -1.082249 16 1 0 0.025182 1.405721 -1.868554 17 6 0 -0.266288 -0.679904 -1.111511 18 1 0 0.093290 -1.289943 -1.943506 19 6 0 -1.375269 -1.169362 -0.245120 20 8 0 -1.766463 -2.278975 0.079857 21 6 0 -1.471639 1.106294 -0.225737 22 8 0 -1.989303 2.159181 0.110899 23 8 0 -2.077016 -0.066289 0.277375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198540 0.8839139 0.6770294 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 470.7947249837 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999537 -0.019686 -0.000804 -0.023171 Ang= -3.49 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) = -0.499667027051E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000905897 -0.000578026 -0.000811948 2 6 -0.001183447 0.000823309 -0.000854922 3 6 0.006354236 -0.005113655 0.006335480 4 6 -0.006954410 0.005197184 -0.006020933 5 1 0.000081981 0.000159356 0.000204819 6 1 -0.000168180 0.000130231 -0.000182797 7 6 0.000273114 -0.000422562 0.000667184 8 1 0.000187561 -0.000336344 -0.000456095 9 1 0.000400843 0.000080127 0.000388792 10 6 0.000786171 -0.000503966 0.000541975 11 1 -0.000275830 -0.000189303 0.000398832 12 1 -0.000734609 0.000337626 -0.000543529 13 1 0.000725144 -0.000025838 0.000194781 14 1 0.000314018 0.000097147 0.000166699 15 6 0.000285535 0.000308518 0.000112243 16 1 -0.000467318 0.000176215 -0.000253405 17 6 0.000212016 -0.001297592 0.000122862 18 1 0.000078440 0.000166693 -0.000358257 19 6 -0.001714295 0.001377751 -0.000965361 20 8 0.001745205 -0.001178231 0.001079182 21 6 0.002068739 -0.000381372 0.000588508 22 8 -0.000431638 0.000180951 0.000149747 23 8 -0.000677380 0.000991782 -0.000503858 ------------------------------------------------------------------- Cartesian Forces: Max 0.006954410 RMS 0.001895881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009888557 RMS 0.000922539 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 11 12 13 15 19 23 25 26 27 28 29 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 --- -0.05527 0.00162 0.00389 0.00846 0.01066 Eigenvalues --- 0.01218 0.01246 0.01567 0.02020 0.02388 Eigenvalues --- 0.02615 0.02795 0.03039 0.03358 0.03600 Eigenvalues --- 0.03796 0.03881 0.03965 0.04071 0.04188 Eigenvalues --- 0.04788 0.04835 0.05177 0.06092 0.06555 Eigenvalues --- 0.06630 0.07037 0.07176 0.08436 0.08811 Eigenvalues --- 0.08918 0.09677 0.10408 0.10575 0.12714 Eigenvalues --- 0.13130 0.14132 0.15376 0.18758 0.28423 Eigenvalues --- 0.28824 0.29678 0.31563 0.32125 0.32214 Eigenvalues --- 0.32246 0.33045 0.33376 0.34019 0.35009 Eigenvalues --- 0.36424 0.36652 0.37061 0.37461 0.38237 Eigenvalues --- 0.39880 0.45486 0.51032 0.60723 0.67996 Eigenvalues --- 1.11854 1.13671 1.17853 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D81 D73 1 -0.56642 -0.53042 -0.16579 0.14994 -0.14144 R7 D67 D29 D13 D82 1 0.13344 0.13300 0.13093 0.11613 0.11537 RFO step: Lambda0=3.102229916D-05 Lambda=-7.95662701D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03225147 RMS(Int)= 0.00056195 Iteration 2 RMS(Cart)= 0.00068520 RMS(Int)= 0.00012291 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00012291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63648 0.00125 0.00000 -0.00130 -0.00124 2.63524 R2 2.64120 -0.00083 0.00000 -0.00197 -0.00185 2.63935 R3 2.07759 -0.00011 0.00000 0.00004 0.00004 2.07764 R4 2.81350 0.00169 0.00000 0.00191 0.00188 2.81538 R5 2.08279 0.00012 0.00000 -0.00002 -0.00002 2.08277 R6 4.06786 0.00072 0.00000 0.02995 0.02992 4.09778 R7 2.61714 0.00989 0.00000 0.02001 0.02006 2.63720 R8 2.81716 -0.00030 0.00000 -0.00226 -0.00229 2.81487 R9 2.08402 0.00011 0.00000 -0.00114 -0.00114 2.08287 R10 4.11494 0.00047 0.00000 -0.00640 -0.00641 4.10853 R11 2.07869 0.00014 0.00000 -0.00093 -0.00093 2.07776 R12 2.12350 -0.00014 0.00000 0.00030 0.00030 2.12380 R13 2.12883 -0.00003 0.00000 -0.00053 -0.00053 2.12829 R14 2.87579 0.00036 0.00000 0.00039 0.00032 2.87612 R15 2.12536 -0.00009 0.00000 -0.00092 -0.00092 2.12444 R16 2.12726 -0.00006 0.00000 0.00061 0.00061 2.12787 R17 2.06353 0.00024 0.00000 0.00100 0.00100 2.06452 R18 2.66656 0.00049 0.00000 -0.00180 -0.00183 2.66473 R19 2.80751 0.00090 0.00000 0.00430 0.00431 2.81182 R20 2.06462 0.00035 0.00000 0.00047 0.00047 2.06508 R21 2.81565 0.00050 0.00000 -0.00335 -0.00334 2.81231 R22 2.30661 -0.00007 0.00000 -0.00018 -0.00018 2.30643 R23 2.66057 -0.00090 0.00000 0.00355 0.00353 2.66410 R24 2.30660 -0.00028 0.00000 -0.00012 -0.00012 2.30648 R25 2.66884 -0.00066 0.00000 -0.00513 -0.00515 2.66369 A1 2.05834 0.00030 0.00000 0.00256 0.00240 2.06074 A2 2.11224 -0.00040 0.00000 -0.00397 -0.00389 2.10835 A3 2.10006 0.00010 0.00000 0.00131 0.00138 2.10145 A4 2.07652 0.00052 0.00000 0.00949 0.00923 2.08575 A5 2.10070 -0.00054 0.00000 0.00317 0.00319 2.10389 A6 1.62252 0.00090 0.00000 -0.00122 -0.00113 1.62139 A7 2.02618 0.00004 0.00000 -0.00407 -0.00407 2.02211 A8 1.76106 -0.00102 0.00000 -0.01529 -0.01537 1.74569 A9 1.70524 0.00003 0.00000 -0.00373 -0.00373 1.70152 A10 2.10121 -0.00035 0.00000 -0.00840 -0.00863 2.09258 A11 2.09789 0.00047 0.00000 0.00421 0.00428 2.10217 A12 1.60650 -0.00014 0.00000 0.00839 0.00845 1.61495 A13 2.01981 -0.00008 0.00000 0.00134 0.00147 2.02128 A14 1.72980 -0.00007 0.00000 0.00736 0.00728 1.73708 A15 1.71426 0.00011 0.00000 -0.00852 -0.00848 1.70578 A16 2.06512 -0.00114 0.00000 -0.00267 -0.00285 2.06227 A17 2.09846 0.00029 0.00000 0.00255 0.00264 2.10110 A18 2.10682 0.00082 0.00000 0.00015 0.00024 2.10706 A19 1.92744 -0.00003 0.00000 -0.00291 -0.00266 1.92478 A20 1.86680 -0.00030 0.00000 0.00396 0.00414 1.87094 A21 1.97697 0.00080 0.00000 0.00487 0.00415 1.98112 A22 1.85978 0.00013 0.00000 -0.00255 -0.00266 1.85712 A23 1.92333 -0.00061 0.00000 -0.00308 -0.00286 1.92047 A24 1.90485 -0.00003 0.00000 -0.00050 -0.00031 1.90454 A25 1.98106 -0.00018 0.00000 0.00125 0.00053 1.98159 A26 1.92165 -0.00006 0.00000 0.00114 0.00135 1.92299 A27 1.88273 0.00007 0.00000 -0.00732 -0.00710 1.87563 A28 1.91698 0.00011 0.00000 0.00197 0.00220 1.91917 A29 1.90963 -0.00001 0.00000 -0.00372 -0.00353 1.90609 A30 1.84662 0.00010 0.00000 0.00687 0.00677 1.85339 A31 1.57887 0.00004 0.00000 -0.01351 -0.01338 1.56549 A32 1.86261 0.00027 0.00000 0.00978 0.00954 1.87215 A33 1.72944 -0.00025 0.00000 0.00625 0.00631 1.73575 A34 2.20432 -0.00021 0.00000 -0.00479 -0.00473 2.19959 A35 2.09691 0.00019 0.00000 0.00541 0.00539 2.10230 A36 1.86844 -0.00001 0.00000 -0.00074 -0.00076 1.86767 A37 1.88663 0.00012 0.00000 -0.00833 -0.00858 1.87804 A38 1.55903 -0.00028 0.00000 0.00181 0.00191 1.56095 A39 1.74793 0.00030 0.00000 -0.00627 -0.00614 1.74179 A40 2.19644 0.00034 0.00000 0.00207 0.00210 2.19854 A41 1.86411 -0.00031 0.00000 0.00299 0.00296 1.86706 A42 2.09942 -0.00008 0.00000 0.00124 0.00118 2.10060 A43 2.33503 0.00273 0.00000 0.02086 0.02085 2.35587 A44 1.90646 -0.00004 0.00000 -0.00338 -0.00338 1.90309 A45 2.04169 -0.00269 0.00000 -0.01747 -0.01747 2.02422 A46 2.35600 0.00009 0.00000 -0.00267 -0.00268 2.35332 A47 1.90502 -0.00047 0.00000 -0.00203 -0.00203 1.90299 A48 2.02211 0.00038 0.00000 0.00477 0.00476 2.02687 A49 1.88036 0.00082 0.00000 0.00343 0.00341 1.88377 D1 -0.61391 0.00016 0.00000 0.01048 0.01055 -0.60335 D2 2.96231 0.00010 0.00000 -0.01071 -0.01075 2.95155 D3 1.20454 -0.00039 0.00000 -0.00613 -0.00622 1.19833 D4 2.69667 0.00018 0.00000 0.01104 0.01113 2.70780 D5 -0.01030 0.00011 0.00000 -0.01015 -0.01018 -0.02048 D6 -1.76806 -0.00038 0.00000 -0.00556 -0.00564 -1.77371 D7 -0.01619 0.00006 0.00000 0.01058 0.01056 -0.00564 D8 -2.98794 0.00014 0.00000 0.01041 0.01041 -2.97753 D9 2.95764 0.00000 0.00000 0.00949 0.00945 2.96709 D10 -0.01411 0.00008 0.00000 0.00932 0.00930 -0.00480 D11 2.81818 0.00022 0.00000 -0.05481 -0.05492 2.76325 D12 -1.44799 0.00020 0.00000 -0.05713 -0.05714 -1.50513 D13 0.65138 0.00045 0.00000 -0.05213 -0.05217 0.59921 D14 -0.73990 0.00014 0.00000 -0.03292 -0.03300 -0.77290 D15 1.27712 0.00011 0.00000 -0.03524 -0.03522 1.24190 D16 -2.90669 0.00036 0.00000 -0.03023 -0.03025 -2.93694 D17 1.07977 -0.00038 0.00000 -0.04704 -0.04698 1.03279 D18 3.09679 -0.00041 0.00000 -0.04935 -0.04920 3.04759 D19 -1.08703 -0.00016 0.00000 -0.04435 -0.04423 -1.13126 D20 -0.99271 -0.00086 0.00000 -0.02859 -0.02855 -1.02126 D21 1.23704 -0.00058 0.00000 -0.02761 -0.02755 1.20950 D22 -2.93982 -0.00069 0.00000 -0.02656 -0.02653 -2.96635 D23 1.10628 -0.00027 0.00000 -0.02174 -0.02189 1.08439 D24 -2.94716 0.00001 0.00000 -0.02075 -0.02089 -2.96805 D25 -0.84084 -0.00009 0.00000 -0.01970 -0.01987 -0.86071 D26 -3.10771 -0.00048 0.00000 -0.03106 -0.03106 -3.13877 D27 -0.87796 -0.00020 0.00000 -0.03008 -0.03006 -0.90802 D28 1.22836 -0.00031 0.00000 -0.02903 -0.02904 1.19931 D29 0.58452 0.00006 0.00000 0.00974 0.00965 0.59417 D30 -2.72777 -0.00007 0.00000 0.01014 0.01004 -2.71773 D31 -2.95056 0.00017 0.00000 0.00166 0.00165 -2.94891 D32 0.02034 0.00004 0.00000 0.00207 0.00204 0.02238 D33 -1.19235 0.00029 0.00000 -0.00263 -0.00252 -1.19487 D34 1.77855 0.00016 0.00000 -0.00223 -0.00213 1.77642 D35 -0.49489 -0.00001 0.00000 -0.05211 -0.05205 -0.54693 D36 -2.65189 0.00003 0.00000 -0.05648 -0.05635 -2.70824 D37 1.62404 -0.00009 0.00000 -0.06118 -0.06115 1.56289 D38 3.02338 -0.00024 0.00000 -0.04513 -0.04516 2.97823 D39 0.86638 -0.00020 0.00000 -0.04950 -0.04946 0.81692 D40 -1.14087 -0.00032 0.00000 -0.05421 -0.05426 -1.19513 D41 1.21228 -0.00031 0.00000 -0.03968 -0.03975 1.17253 D42 -0.94472 -0.00027 0.00000 -0.04406 -0.04406 -0.98877 D43 -2.95197 -0.00039 0.00000 -0.04876 -0.04886 -3.00083 D44 -1.15886 -0.00021 0.00000 -0.02211 -0.02215 -1.18101 D45 1.08140 -0.00035 0.00000 -0.03008 -0.03013 1.05127 D46 3.01850 -0.00038 0.00000 -0.02569 -0.02570 2.99279 D47 3.00855 0.00020 0.00000 -0.01629 -0.01620 2.99235 D48 -1.03438 0.00005 0.00000 -0.02427 -0.02418 -1.05856 D49 0.90272 0.00002 0.00000 -0.01987 -0.01975 0.88296 D50 0.95146 0.00027 0.00000 -0.01732 -0.01731 0.93415 D51 -3.09146 0.00012 0.00000 -0.02529 -0.02529 -3.11676 D52 -1.15437 0.00009 0.00000 -0.02090 -0.02087 -1.17523 D53 -0.10467 0.00039 0.00000 0.07039 0.07043 -0.03424 D54 2.05488 0.00026 0.00000 0.07430 0.07426 2.12914 D55 -2.20848 0.00043 0.00000 0.08156 0.08163 -2.12685 D56 -2.27370 0.00030 0.00000 0.07299 0.07308 -2.20062 D57 -0.11415 0.00017 0.00000 0.07690 0.07691 -0.03724 D58 1.90567 0.00035 0.00000 0.08417 0.08428 1.98995 D59 1.97293 0.00050 0.00000 0.07813 0.07810 2.05103 D60 -2.15071 0.00037 0.00000 0.08204 0.08193 -2.06878 D61 -0.13088 0.00055 0.00000 0.08931 0.08930 -0.04158 D62 -0.05018 -0.00050 0.00000 0.03192 0.03189 -0.01828 D63 -1.84362 -0.00040 0.00000 0.03527 0.03531 -1.80831 D64 1.81729 -0.00024 0.00000 0.02267 0.02267 1.83996 D65 1.75383 -0.00033 0.00000 0.01970 0.01965 1.77348 D66 -0.03961 -0.00023 0.00000 0.02305 0.02306 -0.01655 D67 -2.66188 -0.00007 0.00000 0.01044 0.01043 -2.65145 D68 -1.88885 -0.00032 0.00000 0.02131 0.02128 -1.86757 D69 2.60089 -0.00022 0.00000 0.02466 0.02470 2.62559 D70 -0.02138 -0.00006 0.00000 0.01206 0.01206 -0.00932 D71 1.24816 -0.00028 0.00000 -0.03102 -0.03086 1.21730 D72 -1.90526 -0.00010 0.00000 -0.02255 -0.02233 -1.92760 D73 -0.42518 -0.00021 0.00000 -0.02006 -0.02008 -0.44526 D74 2.70458 -0.00004 0.00000 -0.01159 -0.01155 2.69303 D75 -3.10257 -0.00008 0.00000 -0.01820 -0.01826 -3.12083 D76 0.02719 0.00009 0.00000 -0.00972 -0.00973 0.01746 D77 -1.16599 0.00001 0.00000 -0.02601 -0.02620 -1.19219 D78 1.97356 0.00018 0.00000 -0.02138 -0.02157 1.95198 D79 -3.13057 -0.00015 0.00000 -0.01535 -0.01530 3.13732 D80 0.00898 0.00002 0.00000 -0.01072 -0.01068 -0.00170 D81 0.49565 -0.00016 0.00000 -0.02737 -0.02737 0.46828 D82 -2.64799 0.00001 0.00000 -0.02274 -0.02275 -2.67074 D83 0.00803 0.00005 0.00000 0.00468 0.00462 0.01266 D84 -3.13522 0.00019 0.00000 0.00849 0.00831 -3.12691 D85 -0.02145 -0.00009 0.00000 0.00292 0.00296 -0.01849 D86 3.11085 0.00005 0.00000 0.00954 0.00965 3.12050 Item Value Threshold Converged? Maximum Force 0.009889 0.000450 NO RMS Force 0.000923 0.000300 NO Maximum Displacement 0.136232 0.001800 NO RMS Displacement 0.032232 0.001200 NO Predicted change in Energy=-4.314341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202956 0.697230 -0.768520 2 6 0 -1.302269 1.358666 0.065702 3 6 0 -1.300245 -1.352805 0.080271 4 6 0 -2.204307 -0.699417 -0.758362 5 1 0 -2.777505 1.248707 -1.526499 6 1 0 -2.783697 -1.260432 -1.505677 7 6 0 -0.963423 0.771159 1.392210 8 1 0 0.020603 1.173606 1.756633 9 1 0 -1.742942 1.127167 2.122985 10 6 0 -0.936998 -0.750587 1.393355 11 1 0 0.074045 -1.116616 1.721462 12 1 0 -1.672079 -1.133351 2.155632 13 1 0 -1.139540 -2.439475 -0.010206 14 1 0 -1.138294 2.443852 -0.035444 15 6 0 0.408573 -0.705257 -1.097654 16 1 0 0.073698 -1.339751 -1.921563 17 6 0 0.414615 0.704799 -1.086234 18 1 0 0.098505 1.354642 -1.905976 19 6 0 1.509429 1.127201 -0.170960 20 8 0 1.956492 2.199882 0.202051 21 6 0 1.507713 -1.152533 -0.199975 22 8 0 1.955362 -2.236468 0.138267 23 8 0 2.139587 -0.020123 0.352522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394511 0.000000 3 C 2.395408 2.711511 0.000000 4 C 1.396685 2.393420 1.395546 0.000000 5 H 1.099439 2.173365 3.395861 2.171124 0.000000 6 H 2.170968 3.394633 2.173567 1.099505 2.509233 7 C 2.492120 1.489834 2.519099 2.885714 3.469555 8 H 3.398168 2.154874 3.307202 3.844949 4.314395 9 H 2.959266 2.116647 3.243289 3.442589 3.795237 10 C 2.893532 2.518935 1.489565 2.497714 3.988758 11 H 3.830768 3.280671 2.153594 3.393297 4.927001 12 H 3.490491 3.273334 2.119798 2.993815 4.522639 13 H 3.397766 3.802383 1.102208 2.172848 4.311005 14 H 2.172923 1.102155 3.801871 3.396930 2.517663 15 C 2.982513 2.922354 2.174140 2.634823 3.762044 16 H 3.265265 3.622701 2.428009 2.636735 3.871117 17 C 2.636793 2.168453 2.921509 2.989661 3.267919 18 H 2.650042 2.418615 3.637575 3.292282 2.902871 19 C 3.784674 2.831119 3.756038 4.180121 4.497783 20 O 4.527800 3.368346 4.821074 5.161451 5.128679 21 C 4.184965 3.777923 2.829006 3.781032 5.088095 22 O 5.169184 4.852053 3.373900 4.524303 6.108840 23 O 4.541917 3.718830 3.699001 4.534856 5.414651 6 7 8 9 10 6 H 0.000000 7 C 3.979762 0.000000 8 H 4.942803 1.123866 0.000000 9 H 4.466653 1.126243 1.801794 0.000000 10 C 3.474856 1.521976 2.179792 2.169762 0.000000 11 H 4.312980 2.179091 2.291115 2.915000 1.124206 12 H 3.828450 2.170752 2.889018 2.261865 1.126020 13 H 2.515915 3.507985 4.185930 4.199468 2.205300 14 H 4.311688 2.206055 2.483567 2.599629 3.505200 15 C 3.265775 3.203373 3.439128 4.284776 2.831561 16 H 2.888591 4.063577 4.455212 5.073878 3.515295 17 C 3.777202 2.836561 2.908078 3.890056 3.177006 18 H 3.912280 3.513713 3.667908 4.435674 4.048437 19 C 5.090500 2.947077 2.436056 3.979963 3.458059 20 O 6.112241 3.461738 2.686564 4.304243 4.300785 21 C 4.486948 3.513140 3.383893 4.599992 2.945652 22 O 5.110174 4.374643 4.241581 5.378718 3.485518 23 O 5.406477 3.366860 2.808311 4.418693 3.329007 11 12 13 14 15 11 H 0.000000 12 H 1.799370 0.000000 13 H 2.494277 2.584649 0.000000 14 H 4.151315 4.228726 4.883392 0.000000 15 C 2.868543 3.885389 2.566459 3.665784 0.000000 16 H 3.649852 4.440029 2.516868 4.397957 1.092497 17 C 3.364030 4.271157 3.668745 2.557341 1.410115 18 H 4.389308 5.081510 4.418374 2.492979 2.234437 19 C 3.267461 4.543690 4.445679 2.960131 2.329925 20 O 4.105042 5.300325 5.581586 3.113459 3.539085 21 C 2.397626 3.957313 2.949607 4.467931 1.487949 22 O 2.701839 4.294760 3.105105 5.613046 2.502931 23 O 2.709752 4.361110 4.091151 4.119004 2.359837 16 17 18 19 20 16 H 0.000000 17 C 2.234767 0.000000 18 H 2.694553 1.092794 0.000000 19 C 3.348401 1.488211 2.247825 0.000000 20 O 4.536921 2.504464 2.934336 1.220511 0.000000 21 C 2.248403 2.330236 3.343985 2.279919 3.406128 22 O 2.930471 3.538977 4.530223 3.407161 4.436809 23 O 3.343768 2.360310 3.340181 1.409782 2.232619 21 22 23 21 C 0.000000 22 O 1.220538 0.000000 23 O 1.409564 2.234285 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.317850 -0.652918 -0.680215 2 6 0 1.394778 -1.342297 0.105505 3 6 0 1.347964 1.368183 0.163855 4 6 0 2.296019 0.743211 -0.647410 5 1 0 2.931758 -1.182511 -1.422788 6 1 0 2.896195 1.325712 -1.361128 7 6 0 0.992562 -0.782572 1.426313 8 1 0 0.001178 -1.206423 1.743461 9 1 0 1.747316 -1.138610 2.182624 10 6 0 0.941311 0.738341 1.450997 11 1 0 -0.088108 1.082952 1.743192 12 1 0 1.638343 1.119655 2.248911 13 1 0 1.173393 2.453578 0.084452 14 1 0 1.252777 -2.428055 -0.019837 15 6 0 -0.300590 0.713938 -1.093571 16 1 0 0.057235 1.367369 -1.892658 17 6 0 -0.284107 -0.696032 -1.105228 18 1 0 0.075734 -1.326964 -1.921707 19 6 0 -1.408323 -1.150838 -0.242638 20 8 0 -1.852687 -2.236501 0.094294 21 6 0 -1.442584 1.128809 -0.234662 22 8 0 -1.921269 2.199770 0.102408 23 8 0 -2.077931 -0.022476 0.273025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202376 0.8802165 0.6750865 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 470.5186477610 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 0.011502 0.000696 0.014005 Ang= 2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503853122165E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 0.000255384 -0.000029743 -0.000021277 2 6 -0.000226084 -0.000005418 0.000181598 3 6 -0.000912252 0.000831224 -0.000995767 4 6 0.000960254 -0.000826494 0.000956379 5 1 -0.000043897 0.000008567 0.000028150 6 1 0.000015481 -0.000029832 0.000058768 7 6 0.000029773 -0.000020302 -0.000081752 8 1 0.000064537 -0.000022244 -0.000118744 9 1 0.000136267 0.000085959 0.000111298 10 6 0.000014901 -0.000033976 0.000007313 11 1 -0.000091660 -0.000098940 0.000193619 12 1 -0.000163724 0.000074630 -0.000101330 13 1 0.000064188 0.000030400 -0.000125328 14 1 -0.000034271 0.000030469 -0.000052818 15 6 -0.000008970 0.000095786 -0.000087935 16 1 0.000075026 0.000033821 -0.000015693 17 6 -0.000156724 0.000078856 -0.000103828 18 1 -0.000050904 -0.000067174 0.000062572 19 6 0.000313860 -0.000226597 0.000220167 20 8 -0.000171767 0.000200415 -0.000184388 21 6 -0.000094110 0.000023311 -0.000003060 22 8 0.000009203 0.000021317 0.000046457 23 8 0.000015491 -0.000154034 0.000025599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995767 RMS 0.000289887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001492084 RMS 0.000138542 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 8 9 10 11 12 13 16 18 19 23 25 27 28 29 30 31 32 33 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05114 0.00058 0.00421 0.00824 0.01062 Eigenvalues --- 0.01230 0.01253 0.01485 0.01946 0.02366 Eigenvalues --- 0.02603 0.02829 0.03024 0.03379 0.03615 Eigenvalues --- 0.03799 0.03874 0.03971 0.04074 0.04165 Eigenvalues --- 0.04711 0.04939 0.05162 0.06059 0.06565 Eigenvalues --- 0.06592 0.06999 0.07181 0.08441 0.08754 Eigenvalues --- 0.08875 0.09812 0.10398 0.10614 0.12714 Eigenvalues --- 0.13108 0.14224 0.15473 0.18771 0.28452 Eigenvalues --- 0.28789 0.29706 0.31556 0.32126 0.32214 Eigenvalues --- 0.32245 0.33058 0.33378 0.34063 0.35012 Eigenvalues --- 0.36430 0.36665 0.37079 0.37470 0.38265 Eigenvalues --- 0.39926 0.45749 0.51154 0.60639 0.67890 Eigenvalues --- 1.10744 1.13671 1.16968 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D81 D73 1 -0.56257 -0.52915 -0.16652 0.15779 -0.13867 D29 D67 R7 D13 D35 1 0.13410 0.13050 0.12076 0.11873 -0.11740 RFO step: Lambda0=9.956782240D-07 Lambda=-2.14263906D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05286755 RMS(Int)= 0.00124798 Iteration 2 RMS(Cart)= 0.00157122 RMS(Int)= 0.00028657 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00028657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63524 -0.00018 0.00000 -0.00145 -0.00133 2.63391 R2 2.63935 0.00011 0.00000 0.00166 0.00189 2.64124 R3 2.07764 0.00001 0.00000 0.00020 0.00020 2.07784 R4 2.81538 -0.00012 0.00000 -0.00018 -0.00017 2.81521 R5 2.08277 0.00003 0.00000 0.00069 0.00069 2.08346 R6 4.09778 -0.00005 0.00000 0.00617 0.00615 4.10393 R7 2.63720 -0.00149 0.00000 -0.01519 -0.01509 2.62211 R8 2.81487 0.00007 0.00000 0.00192 0.00187 2.81674 R9 2.08287 -0.00001 0.00000 0.00055 0.00055 2.08342 R10 4.10853 -0.00001 0.00000 -0.02041 -0.02049 4.08803 R11 2.07776 -0.00003 0.00000 0.00011 0.00011 2.07787 R12 2.12380 0.00001 0.00000 0.00061 0.00061 2.12441 R13 2.12829 0.00001 0.00000 -0.00029 -0.00029 2.12801 R14 2.87612 -0.00002 0.00000 0.00057 0.00053 2.87665 R15 2.12444 0.00001 0.00000 -0.00113 -0.00113 2.12331 R16 2.12787 0.00001 0.00000 0.00076 0.00076 2.12863 R17 2.06452 -0.00003 0.00000 0.00050 0.00050 2.06502 R18 2.66473 -0.00018 0.00000 -0.00168 -0.00189 2.66284 R19 2.81182 0.00002 0.00000 0.00053 0.00053 2.81234 R20 2.06508 -0.00007 0.00000 -0.00174 -0.00174 2.06334 R21 2.81231 0.00005 0.00000 0.00251 0.00250 2.81481 R22 2.30643 0.00006 0.00000 0.00026 0.00026 2.30669 R23 2.66410 0.00008 0.00000 -0.00295 -0.00294 2.66116 R24 2.30648 0.00000 0.00000 -0.00010 -0.00010 2.30639 R25 2.66369 0.00002 0.00000 0.00190 0.00192 2.66561 A1 2.06074 -0.00005 0.00000 0.00170 0.00137 2.06211 A2 2.10835 0.00003 0.00000 -0.00132 -0.00116 2.10719 A3 2.10145 0.00002 0.00000 -0.00030 -0.00014 2.10130 A4 2.08575 -0.00008 0.00000 0.00738 0.00703 2.09278 A5 2.10389 0.00008 0.00000 -0.00209 -0.00209 2.10180 A6 1.62139 -0.00014 0.00000 -0.01396 -0.01398 1.60741 A7 2.02211 0.00002 0.00000 0.00242 0.00259 2.02470 A8 1.74569 0.00011 0.00000 -0.00188 -0.00220 1.74349 A9 1.70152 -0.00001 0.00000 -0.00333 -0.00307 1.69845 A10 2.09258 0.00006 0.00000 -0.00947 -0.00994 2.08265 A11 2.10217 -0.00007 0.00000 0.00073 0.00082 2.10300 A12 1.61495 0.00003 0.00000 0.01242 0.01243 1.62738 A13 2.02128 0.00000 0.00000 0.00164 0.00186 2.02313 A14 1.73708 0.00005 0.00000 0.01329 0.01302 1.75010 A15 1.70578 -0.00005 0.00000 -0.00771 -0.00744 1.69833 A16 2.06227 0.00019 0.00000 -0.00124 -0.00158 2.06069 A17 2.10110 -0.00004 0.00000 -0.00022 -0.00006 2.10104 A18 2.10706 -0.00014 0.00000 0.00220 0.00236 2.10942 A19 1.92478 0.00003 0.00000 -0.00084 -0.00047 1.92431 A20 1.87094 0.00004 0.00000 0.00407 0.00446 1.87540 A21 1.98112 -0.00013 0.00000 0.00030 -0.00095 1.98017 A22 1.85712 -0.00004 0.00000 -0.00551 -0.00570 1.85143 A23 1.92047 0.00008 0.00000 0.00021 0.00049 1.92097 A24 1.90454 0.00002 0.00000 0.00149 0.00194 1.90648 A25 1.98159 0.00001 0.00000 -0.00119 -0.00255 1.97903 A26 1.92299 0.00002 0.00000 0.00330 0.00377 1.92676 A27 1.87563 -0.00003 0.00000 -0.00646 -0.00612 1.86951 A28 1.91917 0.00001 0.00000 0.00362 0.00391 1.92308 A29 1.90609 0.00000 0.00000 -0.00305 -0.00257 1.90353 A30 1.85339 -0.00001 0.00000 0.00381 0.00362 1.85701 A31 1.56549 0.00000 0.00000 -0.00864 -0.00823 1.55726 A32 1.87215 -0.00005 0.00000 0.00777 0.00675 1.87890 A33 1.73575 0.00003 0.00000 0.01268 0.01311 1.74886 A34 2.19959 -0.00001 0.00000 -0.00208 -0.00193 2.19766 A35 2.10230 0.00001 0.00000 -0.00296 -0.00305 2.09925 A36 1.86767 0.00002 0.00000 -0.00012 -0.00017 1.86751 A37 1.87804 0.00001 0.00000 -0.00663 -0.00764 1.87040 A38 1.56095 0.00004 0.00000 0.02075 0.02117 1.58211 A39 1.74179 -0.00004 0.00000 -0.02071 -0.02033 1.72146 A40 2.19854 -0.00007 0.00000 -0.00212 -0.00199 2.19655 A41 1.86706 0.00003 0.00000 -0.00048 -0.00059 1.86647 A42 2.10060 0.00003 0.00000 0.00446 0.00450 2.10510 A43 2.35587 -0.00036 0.00000 -0.01429 -0.01424 2.34163 A44 1.90309 0.00000 0.00000 0.00126 0.00115 1.90424 A45 2.02422 0.00036 0.00000 0.01304 0.01309 2.03731 A46 2.35332 0.00003 0.00000 0.00328 0.00331 2.35663 A47 1.90299 0.00004 0.00000 0.00071 0.00063 1.90362 A48 2.02687 -0.00007 0.00000 -0.00399 -0.00395 2.02292 A49 1.88377 -0.00008 0.00000 -0.00126 -0.00133 1.88244 D1 -0.60335 -0.00001 0.00000 0.00716 0.00736 -0.59599 D2 2.95155 -0.00006 0.00000 -0.01468 -0.01466 2.93689 D3 1.19833 0.00003 0.00000 -0.00194 -0.00229 1.19604 D4 2.70780 -0.00002 0.00000 0.00670 0.00694 2.71474 D5 -0.02048 -0.00007 0.00000 -0.01515 -0.01508 -0.03556 D6 -1.77371 0.00002 0.00000 -0.00240 -0.00271 -1.77642 D7 -0.00564 0.00001 0.00000 0.01580 0.01581 0.01017 D8 -2.97753 -0.00001 0.00000 0.01073 0.01078 -2.96675 D9 2.96709 0.00002 0.00000 0.01616 0.01612 2.98322 D10 -0.00480 0.00000 0.00000 0.01109 0.01110 0.00630 D11 2.76325 -0.00012 0.00000 -0.06779 -0.06803 2.69522 D12 -1.50513 -0.00013 0.00000 -0.07249 -0.07255 -1.57768 D13 0.59921 -0.00015 0.00000 -0.06764 -0.06762 0.53159 D14 -0.77290 -0.00005 0.00000 -0.04804 -0.04809 -0.82099 D15 1.24190 -0.00006 0.00000 -0.05274 -0.05261 1.18929 D16 -2.93694 -0.00008 0.00000 -0.04789 -0.04768 -2.98462 D17 1.03279 0.00000 0.00000 -0.05217 -0.05205 0.98074 D18 3.04759 -0.00001 0.00000 -0.05687 -0.05657 2.99102 D19 -1.13126 -0.00003 0.00000 -0.05202 -0.05164 -1.18289 D20 -1.02126 0.00012 0.00000 -0.05732 -0.05719 -1.07845 D21 1.20950 0.00006 0.00000 -0.05298 -0.05279 1.15671 D22 -2.96635 0.00010 0.00000 -0.04627 -0.04619 -3.01254 D23 1.08439 0.00002 0.00000 -0.05332 -0.05353 1.03086 D24 -2.96805 -0.00003 0.00000 -0.04898 -0.04913 -3.01717 D25 -0.86071 0.00000 0.00000 -0.04227 -0.04253 -0.90324 D26 -3.13877 0.00006 0.00000 -0.05215 -0.05217 3.09224 D27 -0.90802 0.00001 0.00000 -0.04780 -0.04778 -0.95580 D28 1.19931 0.00004 0.00000 -0.04110 -0.04118 1.15814 D29 0.59417 0.00004 0.00000 0.01818 0.01796 0.61213 D30 -2.71773 0.00006 0.00000 0.02302 0.02277 -2.69496 D31 -2.94891 0.00000 0.00000 -0.00174 -0.00174 -2.95065 D32 0.02238 0.00002 0.00000 0.00310 0.00306 0.02544 D33 -1.19487 -0.00005 0.00000 -0.00313 -0.00278 -1.19764 D34 1.77642 -0.00002 0.00000 0.00171 0.00203 1.77845 D35 -0.54693 -0.00010 0.00000 -0.07698 -0.07699 -0.62392 D36 -2.70824 -0.00013 0.00000 -0.08341 -0.08316 -2.79140 D37 1.56289 -0.00012 0.00000 -0.08606 -0.08601 1.47689 D38 2.97823 -0.00005 0.00000 -0.05790 -0.05809 2.92014 D39 0.81692 -0.00008 0.00000 -0.06433 -0.06426 0.75266 D40 -1.19513 -0.00007 0.00000 -0.06698 -0.06710 -1.26224 D41 1.17253 -0.00002 0.00000 -0.05666 -0.05711 1.11542 D42 -0.98877 -0.00005 0.00000 -0.06309 -0.06328 -1.05206 D43 -3.00083 -0.00004 0.00000 -0.06575 -0.06612 -3.06695 D44 -1.18101 0.00005 0.00000 -0.05289 -0.05299 -1.23399 D45 1.05127 0.00002 0.00000 -0.05665 -0.05671 0.99456 D46 2.99279 0.00003 0.00000 -0.04941 -0.04948 2.94332 D47 2.99235 -0.00003 0.00000 -0.04796 -0.04778 2.94456 D48 -1.05856 -0.00006 0.00000 -0.05173 -0.05151 -1.11007 D49 0.88296 -0.00004 0.00000 -0.04448 -0.04427 0.83869 D50 0.93415 -0.00003 0.00000 -0.05087 -0.05088 0.88327 D51 -3.11676 -0.00005 0.00000 -0.05464 -0.05460 3.11182 D52 -1.17523 -0.00004 0.00000 -0.04740 -0.04737 -1.22261 D53 -0.03424 0.00005 0.00000 0.09390 0.09383 0.05959 D54 2.12914 0.00009 0.00000 0.10015 0.09992 2.22907 D55 -2.12685 0.00008 0.00000 0.10504 0.10502 -2.02182 D56 -2.20062 0.00005 0.00000 0.09462 0.09476 -2.10586 D57 -0.03724 0.00009 0.00000 0.10087 0.10086 0.06361 D58 1.98995 0.00008 0.00000 0.10576 0.10596 2.09591 D59 2.05103 0.00004 0.00000 0.10028 0.10023 2.15126 D60 -2.06878 0.00008 0.00000 0.10653 0.10632 -1.96245 D61 -0.04158 0.00007 0.00000 0.11142 0.11142 0.06984 D62 -0.01828 0.00010 0.00000 0.06923 0.06923 0.05095 D63 -1.80831 0.00007 0.00000 0.04810 0.04833 -1.75998 D64 1.83996 0.00008 0.00000 0.04295 0.04305 1.88302 D65 1.77348 0.00005 0.00000 0.06310 0.06287 1.83635 D66 -0.01655 0.00002 0.00000 0.04197 0.04197 0.02542 D67 -2.65145 0.00003 0.00000 0.03682 0.03669 -2.61476 D68 -1.86757 0.00008 0.00000 0.05187 0.05175 -1.81581 D69 2.62559 0.00005 0.00000 0.03074 0.03085 2.65644 D70 -0.00932 0.00005 0.00000 0.02559 0.02558 0.01626 D71 1.21730 0.00001 0.00000 -0.02710 -0.02650 1.19079 D72 -1.92760 0.00000 0.00000 -0.02938 -0.02866 -1.95626 D73 -0.44526 -0.00002 0.00000 -0.02393 -0.02401 -0.46926 D74 2.69303 -0.00003 0.00000 -0.02621 -0.02616 2.66687 D75 -3.12083 -0.00003 0.00000 -0.01369 -0.01396 -3.13480 D76 0.01746 -0.00004 0.00000 -0.01597 -0.01612 0.00134 D77 -1.19219 -0.00002 0.00000 -0.03745 -0.03804 -1.23022 D78 1.95198 -0.00004 0.00000 -0.04291 -0.04360 1.90838 D79 3.13732 -0.00003 0.00000 -0.02182 -0.02161 3.11571 D80 -0.00170 -0.00005 0.00000 -0.02728 -0.02717 -0.02887 D81 0.46828 0.00001 0.00000 -0.02445 -0.02439 0.44389 D82 -2.67074 -0.00001 0.00000 -0.02990 -0.02996 -2.70070 D83 0.01266 0.00002 0.00000 0.01719 0.01698 0.02963 D84 -3.12691 0.00001 0.00000 0.01294 0.01255 -3.11436 D85 -0.01849 0.00002 0.00000 -0.00118 -0.00097 -0.01946 D86 3.12050 0.00001 0.00000 -0.00297 -0.00265 3.11785 Item Value Threshold Converged? Maximum Force 0.001492 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.208401 0.001800 NO RMS Displacement 0.052883 0.001200 NO Predicted change in Energy=-1.337959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196190 0.706808 -0.749038 2 6 0 -1.287518 1.349496 0.089985 3 6 0 -1.306327 -1.358401 0.055315 4 6 0 -2.199795 -0.690714 -0.770057 5 1 0 -2.777428 1.275835 -1.488879 6 1 0 -2.779279 -1.233941 -1.530411 7 6 0 -0.922720 0.736945 1.398052 8 1 0 0.096736 1.084730 1.719853 9 1 0 -1.643976 1.130476 2.168122 10 6 0 -0.977382 -0.784313 1.390971 11 1 0 -0.009341 -1.208822 1.772004 12 1 0 -1.777996 -1.127029 2.105390 13 1 0 -1.146090 -2.443552 -0.055480 14 1 0 -1.115120 2.434691 -0.000487 15 6 0 0.417250 -0.708518 -1.079048 16 1 0 0.112826 -1.371080 -1.892969 17 6 0 0.401900 0.700166 -1.110243 18 1 0 0.062576 1.317714 -1.944319 19 6 0 1.501140 1.166028 -0.219540 20 8 0 1.936362 2.263136 0.091771 21 6 0 1.509872 -1.111346 -0.152370 22 8 0 1.963733 -2.175476 0.236509 23 8 0 2.131136 0.047267 0.358892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393805 0.000000 3 C 2.388290 2.708184 0.000000 4 C 1.397684 2.394656 1.387563 0.000000 5 H 1.099543 2.172112 3.389377 2.172022 0.000000 6 H 2.171876 3.394876 2.167858 1.099562 2.510121 7 C 2.496523 1.489743 2.518049 2.893065 3.473430 8 H 3.390539 2.154699 3.272332 3.824383 4.311995 9 H 2.999042 2.119831 3.282144 3.501223 3.831383 10 C 2.878988 2.518311 1.490556 2.484572 3.972142 11 H 3.848064 3.317818 2.156749 3.395380 4.946634 12 H 3.418421 3.230418 2.116320 2.938789 4.437498 13 H 3.392418 3.798470 1.102499 2.166416 4.306941 14 H 2.171318 1.102522 3.798318 3.396603 2.514264 15 C 2.990338 2.916897 2.163295 2.635283 3.783066 16 H 3.310249 3.646176 2.410388 2.659332 3.939926 17 C 2.623087 2.171706 2.917921 2.969696 3.253135 18 H 2.627533 2.441753 3.610267 3.245150 2.876596 19 C 3.763177 2.811775 3.785520 4.177018 4.464238 20 O 4.495231 3.350842 4.861264 5.155169 5.068829 21 C 4.170922 3.733613 2.834633 3.784191 5.085846 22 O 5.155950 4.797658 3.375461 4.533505 6.112865 23 O 4.515335 3.668147 3.726153 4.536090 5.386802 6 7 8 9 10 6 H 0.000000 7 C 3.988370 0.000000 8 H 4.920561 1.124189 0.000000 9 H 4.534151 1.126092 1.798086 0.000000 10 C 3.461715 1.522256 2.180645 2.171342 0.000000 11 H 4.310352 2.181768 2.296596 2.881190 1.123609 12 H 3.772671 2.169382 2.924916 2.262349 1.126424 13 H 2.511153 3.504028 4.140676 4.238628 2.207659 14 H 4.309171 2.208001 2.500112 2.585252 3.509574 15 C 3.270718 3.165581 3.339508 4.263175 2.837557 16 H 2.917967 4.043135 4.368494 5.082971 3.509574 17 C 3.746627 2.836814 2.872361 3.888245 3.219032 18 H 3.841667 3.532640 3.671731 4.456405 4.077277 19 C 5.079392 2.945473 2.395872 3.948917 3.541277 20 O 6.090837 3.494278 2.724613 4.291033 4.411889 21 C 4.506756 3.426002 3.213242 4.511896 2.945383 22 O 5.148268 4.261806 4.039174 5.260799 3.452286 23 O 5.415084 3.298719 2.658445 4.324133 3.379289 11 12 13 14 15 11 H 0.000000 12 H 1.801659 0.000000 13 H 2.481220 2.608044 0.000000 14 H 4.199959 4.190461 4.878651 0.000000 15 C 2.925881 3.890359 2.549915 3.659401 0.000000 16 H 3.670597 4.429632 2.472131 4.424164 1.092762 17 C 3.481480 4.293120 3.659476 2.557633 1.409113 18 H 4.494398 5.075886 4.379008 2.532408 2.231615 19 C 3.447856 4.627757 4.479265 2.915871 2.329699 20 O 4.320120 5.417040 5.628153 3.057693 3.536841 21 C 2.453717 3.988458 2.972927 4.414525 1.488229 22 O 2.680520 4.311901 3.134984 5.548796 2.504848 23 O 2.855922 4.439655 4.137160 4.045631 2.361416 16 17 18 19 20 16 H 0.000000 17 C 2.232999 0.000000 18 H 2.689753 1.091874 0.000000 19 C 3.341362 1.489533 2.251075 0.000000 20 O 4.524599 2.498456 2.924134 1.220646 0.000000 21 C 2.246972 2.329528 3.347548 2.278381 3.410077 22 O 2.933869 3.538698 4.535723 3.404059 4.441055 23 O 3.340084 2.361121 3.346305 1.408228 2.240394 21 22 23 21 C 0.000000 22 O 1.220487 0.000000 23 O 1.410582 2.232394 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.273599 -0.792605 -0.626094 2 6 0 1.313017 -1.375264 0.198819 3 6 0 1.419341 1.327572 0.066021 4 6 0 2.322499 0.602372 -0.697997 5 1 0 2.864738 -1.406550 -1.320803 6 1 0 2.948086 1.098654 -1.453895 7 6 0 0.917353 -0.702961 1.467989 8 1 0 -0.124390 -1.007231 1.761234 9 1 0 1.595250 -1.088849 2.280164 10 6 0 1.020641 0.814583 1.407527 11 1 0 0.052529 1.282375 1.733759 12 1 0 1.803394 1.159565 2.140409 13 1 0 1.298151 2.412129 -0.090669 14 1 0 1.109811 -2.457366 0.141230 15 6 0 -0.278670 0.687949 -1.111895 16 1 0 0.078083 1.309754 -1.936647 17 6 0 -0.306965 -0.720725 -1.090965 18 1 0 0.044682 -1.379346 -1.887677 19 6 0 -1.454254 -1.119028 -0.228531 20 8 0 -1.935943 -2.189876 0.104991 21 6 0 -1.393098 1.158473 -0.245014 22 8 0 -1.827625 2.249818 0.086256 23 8 0 -2.070321 0.039391 0.282970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194214 0.8835094 0.6771115 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 470.7582146118 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999614 0.019776 -0.000529 0.019488 Ang= 3.18 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) = -0.502087610292E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000994012 -0.000037942 -0.000351138 2 6 0.000457271 0.000320011 -0.000646455 3 6 0.004114484 -0.004539854 0.005411968 4 6 -0.005158409 0.004166572 -0.004700556 5 1 0.000091083 -0.000058919 -0.000090089 6 1 -0.000061044 0.000182022 -0.000316831 7 6 0.000026802 0.000159816 0.000152486 8 1 -0.000029597 -0.000045656 0.000054610 9 1 -0.000209106 -0.000180668 -0.000147899 10 6 0.000340198 0.000098761 0.000119498 11 1 0.000221269 0.000248284 -0.000368828 12 1 0.000227026 -0.000132366 0.000081857 13 1 0.000114200 -0.000114680 0.000335755 14 1 -0.000173739 -0.000069449 0.000392892 15 6 0.000111037 -0.001241063 -0.000324355 16 1 -0.000059065 -0.000083324 -0.000078495 17 6 0.001755904 -0.000012130 0.000720943 18 1 -0.000186558 0.000525218 0.000047559 19 6 -0.002186081 0.001192932 -0.000926143 20 8 0.001031110 -0.000936653 0.000743004 21 6 0.000435360 -0.000109430 0.000326862 22 8 -0.000313427 -0.000039719 -0.000132358 23 8 0.000445295 0.000708236 -0.000304288 ------------------------------------------------------------------- Cartesian Forces: Max 0.005411968 RMS 0.001485182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007753673 RMS 0.000711514 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 8 9 10 11 12 16 18 23 25 28 29 31 32 33 35 36 37 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 --- -0.05291 0.00148 0.00263 0.00852 0.01060 Eigenvalues --- 0.01234 0.01322 0.01483 0.01918 0.02359 Eigenvalues --- 0.02605 0.02788 0.03024 0.03379 0.03591 Eigenvalues --- 0.03794 0.03882 0.03963 0.04093 0.04176 Eigenvalues --- 0.04725 0.04929 0.05164 0.06084 0.06568 Eigenvalues --- 0.06613 0.07044 0.07182 0.08479 0.08767 Eigenvalues --- 0.08906 0.09922 0.10405 0.10668 0.12776 Eigenvalues --- 0.13086 0.14272 0.15607 0.18765 0.28453 Eigenvalues --- 0.28806 0.29862 0.31617 0.32126 0.32216 Eigenvalues --- 0.32247 0.33082 0.33381 0.34264 0.35039 Eigenvalues --- 0.36441 0.36675 0.37087 0.37471 0.38282 Eigenvalues --- 0.40050 0.46583 0.51128 0.60611 0.68020 Eigenvalues --- 1.10756 1.13669 1.16991 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D81 D73 1 -0.55977 -0.53111 -0.16510 0.15887 -0.13986 R7 D29 D67 D35 D82 1 0.13611 0.13355 0.12684 -0.12339 0.11590 RFO step: Lambda0=1.032940006D-05 Lambda=-4.18112849D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03066944 RMS(Int)= 0.00035478 Iteration 2 RMS(Cart)= 0.00046031 RMS(Int)= 0.00010233 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63391 0.00120 0.00000 0.00083 0.00085 2.63476 R2 2.64124 -0.00041 0.00000 -0.00174 -0.00168 2.63956 R3 2.07784 -0.00002 0.00000 -0.00005 -0.00005 2.07779 R4 2.81521 0.00054 0.00000 -0.00014 -0.00013 2.81508 R5 2.08346 -0.00013 0.00000 -0.00046 -0.00046 2.08300 R6 4.10393 0.00041 0.00000 0.00232 0.00231 4.10624 R7 2.62211 0.00775 0.00000 0.01633 0.01636 2.63847 R8 2.81674 -0.00019 0.00000 -0.00157 -0.00157 2.81517 R9 2.08342 0.00010 0.00000 -0.00071 -0.00071 2.08271 R10 4.08803 0.00050 0.00000 0.01328 0.01325 4.10128 R11 2.07787 0.00016 0.00000 -0.00027 -0.00027 2.07760 R12 2.12441 -0.00003 0.00000 -0.00005 -0.00005 2.12436 R13 2.12801 -0.00003 0.00000 -0.00009 -0.00009 2.12792 R14 2.87665 0.00023 0.00000 -0.00035 -0.00033 2.87631 R15 2.12331 -0.00003 0.00000 0.00055 0.00055 2.12387 R16 2.12863 -0.00007 0.00000 -0.00033 -0.00033 2.12830 R17 2.06502 0.00013 0.00000 -0.00036 -0.00036 2.06466 R18 2.66284 0.00146 0.00000 0.00100 0.00092 2.66376 R19 2.81234 -0.00004 0.00000 0.00025 0.00025 2.81259 R20 2.06334 0.00032 0.00000 0.00146 0.00146 2.06480 R21 2.81481 -0.00039 0.00000 -0.00341 -0.00342 2.81139 R22 2.30669 -0.00028 0.00000 -0.00028 -0.00028 2.30640 R23 2.66116 -0.00013 0.00000 0.00356 0.00357 2.66474 R24 2.30639 -0.00012 0.00000 0.00006 0.00006 2.30645 R25 2.66561 0.00010 0.00000 -0.00240 -0.00239 2.66322 A1 2.06211 0.00023 0.00000 -0.00018 -0.00027 2.06184 A2 2.10719 -0.00008 0.00000 0.00065 0.00069 2.10788 A3 2.10130 -0.00014 0.00000 -0.00042 -0.00039 2.10092 A4 2.09278 0.00044 0.00000 -0.00077 -0.00078 2.09200 A5 2.10180 -0.00038 0.00000 0.00127 0.00122 2.10303 A6 1.60741 0.00080 0.00000 0.01216 0.01209 1.61950 A7 2.02470 -0.00013 0.00000 -0.00418 -0.00415 2.02055 A8 1.74349 -0.00080 0.00000 -0.00671 -0.00684 1.73665 A9 1.69845 0.00015 0.00000 0.00419 0.00431 1.70275 A10 2.08265 -0.00032 0.00000 0.00356 0.00349 2.08613 A11 2.10300 0.00035 0.00000 0.00121 0.00122 2.10422 A12 1.62738 -0.00006 0.00000 -0.00830 -0.00835 1.61904 A13 2.02313 0.00008 0.00000 -0.00066 -0.00064 2.02249 A14 1.75010 -0.00031 0.00000 -0.00402 -0.00415 1.74595 A15 1.69833 0.00010 0.00000 0.00242 0.00257 1.70091 A16 2.06069 -0.00092 0.00000 0.00006 -0.00002 2.06067 A17 2.10104 0.00016 0.00000 0.00031 0.00033 2.10137 A18 2.10942 0.00074 0.00000 -0.00104 -0.00100 2.10842 A19 1.92431 -0.00020 0.00000 -0.00132 -0.00125 1.92306 A20 1.87540 -0.00023 0.00000 -0.00021 -0.00013 1.87527 A21 1.98017 0.00077 0.00000 0.00148 0.00126 1.98143 A22 1.85143 0.00019 0.00000 0.00248 0.00245 1.85387 A23 1.92097 -0.00036 0.00000 -0.00130 -0.00129 1.91968 A24 1.90648 -0.00020 0.00000 -0.00103 -0.00091 1.90558 A25 1.97903 -0.00006 0.00000 0.00236 0.00212 1.98115 A26 1.92676 -0.00007 0.00000 -0.00201 -0.00192 1.92484 A27 1.86951 0.00009 0.00000 0.00109 0.00115 1.87065 A28 1.92308 0.00005 0.00000 -0.00229 -0.00228 1.92081 A29 1.90353 -0.00005 0.00000 0.00100 0.00113 1.90465 A30 1.85701 0.00005 0.00000 -0.00014 -0.00018 1.85683 A31 1.55726 0.00012 0.00000 0.00453 0.00472 1.56198 A32 1.87890 0.00010 0.00000 -0.00143 -0.00190 1.87700 A33 1.74886 -0.00017 0.00000 -0.01291 -0.01271 1.73615 A34 2.19766 0.00013 0.00000 0.00050 0.00053 2.19819 A35 2.09925 0.00000 0.00000 0.00419 0.00414 2.10339 A36 1.86751 -0.00017 0.00000 -0.00018 -0.00017 1.86734 A37 1.87040 0.00004 0.00000 0.00339 0.00292 1.87332 A38 1.58211 -0.00041 0.00000 -0.01686 -0.01666 1.56546 A39 1.72146 0.00025 0.00000 0.01735 0.01751 1.73897 A40 2.19655 0.00036 0.00000 0.00196 0.00197 2.19853 A41 1.86647 -0.00012 0.00000 0.00136 0.00133 1.86780 A42 2.10510 -0.00016 0.00000 -0.00402 -0.00398 2.10112 A43 2.34163 0.00176 0.00000 0.01550 0.01551 2.35714 A44 1.90424 0.00006 0.00000 -0.00144 -0.00147 1.90277 A45 2.03731 -0.00181 0.00000 -0.01405 -0.01403 2.02328 A46 2.35663 -0.00028 0.00000 -0.00379 -0.00378 2.35285 A47 1.90362 -0.00013 0.00000 -0.00063 -0.00066 1.90296 A48 2.02292 0.00041 0.00000 0.00444 0.00445 2.02737 A49 1.88244 0.00037 0.00000 0.00126 0.00124 1.88368 D1 -0.59599 0.00019 0.00000 -0.00043 -0.00041 -0.59640 D2 2.93689 0.00042 0.00000 0.01128 0.01125 2.94814 D3 1.19604 -0.00019 0.00000 -0.00111 -0.00129 1.19475 D4 2.71474 0.00015 0.00000 -0.00069 -0.00062 2.71412 D5 -0.03556 0.00037 0.00000 0.01102 0.01104 -0.02452 D6 -1.77642 -0.00023 0.00000 -0.00137 -0.00149 -1.77791 D7 0.01017 -0.00005 0.00000 -0.00767 -0.00766 0.00251 D8 -2.96675 0.00001 0.00000 -0.00300 -0.00294 -2.96969 D9 2.98322 0.00000 0.00000 -0.00730 -0.00735 2.97587 D10 0.00630 0.00006 0.00000 -0.00263 -0.00263 0.00367 D11 2.69522 0.00038 0.00000 0.02464 0.02456 2.71978 D12 -1.57768 0.00038 0.00000 0.02678 0.02674 -1.55094 D13 0.53159 0.00045 0.00000 0.02628 0.02629 0.55788 D14 -0.82099 0.00010 0.00000 0.01458 0.01456 -0.80643 D15 1.18929 0.00010 0.00000 0.01672 0.01674 1.20603 D16 -2.98462 0.00017 0.00000 0.01621 0.01630 -2.96833 D17 0.98074 -0.00019 0.00000 0.01453 0.01462 0.99536 D18 2.99102 -0.00020 0.00000 0.01667 0.01680 3.00782 D19 -1.18289 -0.00013 0.00000 0.01616 0.01636 -1.16654 D20 -1.07845 -0.00048 0.00000 0.04031 0.04037 -1.03808 D21 1.15671 -0.00025 0.00000 0.03652 0.03661 1.19332 D22 -3.01254 -0.00046 0.00000 0.03115 0.03116 -2.98139 D23 1.03086 0.00003 0.00000 0.04127 0.04124 1.07210 D24 -3.01717 0.00027 0.00000 0.03749 0.03749 -2.97969 D25 -0.90324 0.00005 0.00000 0.03211 0.03203 -0.87121 D26 3.09224 -0.00025 0.00000 0.03642 0.03641 3.12865 D27 -0.95580 -0.00002 0.00000 0.03264 0.03266 -0.92314 D28 1.15814 -0.00023 0.00000 0.02727 0.02720 1.18534 D29 0.61213 -0.00024 0.00000 -0.00879 -0.00882 0.60331 D30 -2.69496 -0.00036 0.00000 -0.01335 -0.01342 -2.70838 D31 -2.95065 0.00008 0.00000 0.00213 0.00217 -2.94848 D32 0.02544 -0.00004 0.00000 -0.00243 -0.00244 0.02301 D33 -1.19764 0.00022 0.00000 0.00011 0.00030 -1.19735 D34 1.77845 0.00010 0.00000 -0.00445 -0.00431 1.77414 D35 -0.62392 0.00045 0.00000 0.03356 0.03353 -0.59040 D36 -2.79140 0.00048 0.00000 0.03639 0.03645 -2.75495 D37 1.47689 0.00041 0.00000 0.03699 0.03702 1.51390 D38 2.92014 0.00008 0.00000 0.02274 0.02266 2.94280 D39 0.75266 0.00011 0.00000 0.02557 0.02558 0.77824 D40 -1.26224 0.00004 0.00000 0.02617 0.02615 -1.23609 D41 1.11542 0.00010 0.00000 0.02234 0.02214 1.13756 D42 -1.05206 0.00013 0.00000 0.02517 0.02506 -1.02700 D43 -3.06695 0.00006 0.00000 0.02577 0.02563 -3.04133 D44 -1.23399 -0.00026 0.00000 0.03768 0.03766 -1.19634 D45 0.99456 -0.00005 0.00000 0.03966 0.03964 1.03420 D46 2.94332 -0.00027 0.00000 0.03367 0.03366 2.97698 D47 2.94456 0.00015 0.00000 0.03673 0.03676 2.98132 D48 -1.11007 0.00036 0.00000 0.03872 0.03874 -1.07133 D49 0.83869 0.00013 0.00000 0.03272 0.03276 0.87145 D50 0.88327 0.00011 0.00000 0.03774 0.03773 0.92100 D51 3.11182 0.00032 0.00000 0.03972 0.03971 -3.13165 D52 -1.22261 0.00009 0.00000 0.03372 0.03373 -1.18887 D53 0.05959 -0.00002 0.00000 -0.03791 -0.03793 0.02166 D54 2.22907 -0.00012 0.00000 -0.04059 -0.04066 2.18840 D55 -2.02182 -0.00006 0.00000 -0.04149 -0.04152 -2.06334 D56 -2.10586 -0.00004 0.00000 -0.03627 -0.03622 -2.14208 D57 0.06361 -0.00014 0.00000 -0.03895 -0.03895 0.02466 D58 2.09591 -0.00008 0.00000 -0.03984 -0.03981 2.05611 D59 2.15126 0.00004 0.00000 -0.03793 -0.03792 2.11334 D60 -1.96245 -0.00005 0.00000 -0.04061 -0.04065 -2.00310 D61 0.06984 0.00001 0.00000 -0.04150 -0.04150 0.02834 D62 0.05095 -0.00058 0.00000 -0.04889 -0.04888 0.00207 D63 -1.75998 -0.00024 0.00000 -0.03022 -0.03011 -1.79009 D64 1.88302 -0.00032 0.00000 -0.02756 -0.02751 1.85551 D65 1.83635 -0.00027 0.00000 -0.04380 -0.04390 1.79245 D66 0.02542 0.00007 0.00000 -0.02513 -0.02513 0.00029 D67 -2.61476 -0.00002 0.00000 -0.02247 -0.02253 -2.63729 D68 -1.81581 -0.00036 0.00000 -0.03364 -0.03370 -1.84951 D69 2.65644 -0.00002 0.00000 -0.01498 -0.01493 2.64151 D70 0.01626 -0.00011 0.00000 -0.01232 -0.01232 0.00393 D71 1.19079 0.00000 0.00000 0.00898 0.00924 1.20004 D72 -1.95626 -0.00001 0.00000 0.01416 0.01447 -1.94179 D73 -0.46926 -0.00005 0.00000 0.01043 0.01041 -0.45886 D74 2.66687 -0.00006 0.00000 0.01561 0.01564 2.68251 D75 -3.13480 -0.00001 0.00000 0.00216 0.00204 -3.13276 D76 0.00134 -0.00002 0.00000 0.00734 0.00727 0.00861 D77 -1.23022 0.00008 0.00000 0.01914 0.01888 -1.21134 D78 1.90838 0.00031 0.00000 0.02431 0.02402 1.93240 D79 3.11571 -0.00002 0.00000 0.00841 0.00849 3.12420 D80 -0.02887 0.00020 0.00000 0.01359 0.01363 -0.01525 D81 0.44389 -0.00028 0.00000 0.00895 0.00897 0.45286 D82 -2.70070 -0.00006 0.00000 0.01413 0.01411 -2.68658 D83 0.02963 -0.00021 0.00000 -0.00894 -0.00901 0.02062 D84 -3.11436 -0.00002 0.00000 -0.00472 -0.00492 -3.11929 D85 -0.01946 0.00015 0.00000 0.00121 0.00130 -0.01816 D86 3.11785 0.00013 0.00000 0.00526 0.00541 3.12325 Item Value Threshold Converged? Maximum Force 0.007754 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.135395 0.001800 NO RMS Displacement 0.030667 0.001200 NO Predicted change in Energy=-2.167385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.205745 0.696976 -0.761216 2 6 0 -1.303018 1.353814 0.074006 3 6 0 -1.298742 -1.357382 0.071042 4 6 0 -2.203409 -0.699812 -0.764786 5 1 0 -2.786480 1.253879 -1.510577 6 1 0 -2.779324 -1.255184 -1.518849 7 6 0 -0.942609 0.758260 1.391028 8 1 0 0.062980 1.134165 1.724532 9 1 0 -1.686338 1.136260 2.147312 10 6 0 -0.956230 -0.763756 1.393755 11 1 0 0.033289 -1.157378 1.753021 12 1 0 -1.728103 -1.124603 2.130257 13 1 0 -1.131844 -2.442370 -0.027050 14 1 0 -1.141539 2.440052 -0.021017 15 6 0 0.412872 -0.702929 -1.091840 16 1 0 0.088137 -1.345635 -1.913536 17 6 0 0.411502 0.706668 -1.093575 18 1 0 0.085337 1.347061 -1.916613 19 6 0 1.508421 1.144242 -0.188797 20 8 0 1.959472 2.222253 0.163418 21 6 0 1.507692 -1.135661 -0.181167 22 8 0 1.951563 -2.214226 0.178475 23 8 0 2.136486 0.005405 0.356196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394254 0.000000 3 C 2.394931 2.711201 0.000000 4 C 1.396794 2.394087 1.396220 0.000000 5 H 1.099517 2.172913 3.396111 2.170964 0.000000 6 H 2.171159 3.394633 2.174929 1.099421 2.509087 7 C 2.496281 1.489674 2.518955 2.891907 3.473444 8 H 3.393698 2.153702 3.285746 3.833627 4.312735 9 H 2.987020 2.119637 3.267932 3.481212 3.821557 10 C 2.887719 2.519147 1.489723 2.493761 3.981936 11 H 3.843603 3.303164 2.154846 3.398755 4.941288 12 H 3.450639 3.248294 2.116342 2.964395 4.475826 13 H 3.398199 3.801384 1.102123 2.174630 4.312879 14 H 2.172266 1.102279 3.801801 3.396984 2.516273 15 C 2.987675 2.921244 2.170306 2.636646 3.773631 16 H 3.280548 3.629416 2.421182 2.643463 3.896572 17 C 2.638283 2.172929 2.922596 2.987314 3.271149 18 H 2.647000 2.426961 3.630490 3.279443 2.901875 19 C 3.784540 2.831462 3.769059 4.184493 4.495031 20 O 4.531053 3.377281 4.841310 5.170068 5.124848 21 C 4.181462 3.763335 2.826454 3.781910 5.090888 22 O 5.161523 4.830540 3.363065 4.521834 6.109804 23 O 4.536722 3.705135 3.706656 4.537469 5.411019 6 7 8 9 10 6 H 0.000000 7 C 3.986836 0.000000 8 H 4.930233 1.124161 0.000000 9 H 4.511580 1.126047 1.799683 0.000000 10 C 3.471085 1.522079 2.179520 2.170476 0.000000 11 H 4.315726 2.180156 2.291912 2.893674 1.123902 12 H 3.799748 2.169938 2.911121 2.261313 1.126248 13 H 2.519735 3.505822 4.157793 4.223968 2.206189 14 H 4.310523 2.204965 2.490612 2.588113 3.507179 15 C 3.267635 3.183872 3.380724 4.275676 2.838366 16 H 2.895909 4.050797 4.402906 5.079277 3.516740 17 C 3.769760 2.830112 2.871576 3.884434 3.196818 18 H 3.890524 3.513382 3.647432 4.438328 4.061889 19 C 5.090289 2.941493 2.397964 3.957771 3.495630 20 O 6.113818 3.474533 2.686577 4.290355 4.351011 21 C 4.492458 3.473141 3.297119 4.559086 2.947813 22 O 5.116831 4.322290 4.143520 5.323194 3.469297 23 O 5.410181 3.334441 2.728712 4.370459 3.351571 11 12 13 14 15 11 H 0.000000 12 H 1.801633 0.000000 13 H 2.485436 2.597308 0.000000 14 H 4.179585 4.204617 4.882435 0.000000 15 C 2.905829 3.891465 2.558433 3.666222 0.000000 16 H 3.671797 4.438451 2.500002 4.407398 1.092570 17 C 3.423568 4.280719 3.665492 2.562603 1.409599 18 H 4.443100 5.076893 4.405878 2.508613 2.233828 19 C 3.353226 4.582659 4.456562 2.954583 2.329755 20 O 4.202252 5.354261 5.599216 3.114116 3.538973 21 C 2.432164 3.976578 2.949303 4.453065 1.488359 22 O 2.697388 4.305424 3.098659 5.591903 2.503056 23 O 2.779680 4.399916 4.101275 4.100639 2.359956 16 17 18 19 20 16 H 0.000000 17 C 2.233573 0.000000 18 H 2.692699 1.092647 0.000000 19 C 3.345358 1.487726 2.247588 0.000000 20 O 4.532710 2.504644 2.933406 1.220496 0.000000 21 C 2.249518 2.329870 3.346457 2.279916 3.405647 22 O 2.933141 3.538576 4.533757 3.407429 4.436511 23 O 3.342563 2.359910 3.342591 1.410118 2.232244 21 22 23 21 C 0.000000 22 O 1.220519 0.000000 23 O 1.409317 2.234400 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.304535 -0.714940 -0.657653 2 6 0 1.363328 -1.361734 0.142179 3 6 0 1.378109 1.349385 0.127196 4 6 0 2.312103 0.681800 -0.667420 5 1 0 2.911997 -1.279258 -1.379784 6 1 0 2.922709 1.229730 -1.399307 7 6 0 0.952686 -0.757621 1.440466 8 1 0 -0.068489 -1.125128 1.733515 9 1 0 1.661698 -1.137140 2.228658 10 6 0 0.976808 0.764264 1.437107 11 1 0 -0.024008 1.166268 1.753203 12 1 0 1.719920 1.123283 2.203478 13 1 0 1.223009 2.435013 0.017511 14 1 0 1.198355 -2.447280 0.045272 15 6 0 -0.288248 0.701170 -1.102967 16 1 0 0.074821 1.337823 -1.913253 17 6 0 -0.296649 -0.708396 -1.098485 18 1 0 0.058945 -1.354814 -1.904447 19 6 0 -1.433236 -1.134291 -0.238188 20 8 0 -1.906044 -2.207561 0.099677 21 6 0 -1.416905 1.145566 -0.240495 22 8 0 -1.867792 2.228784 0.095668 23 8 0 -2.075431 0.011312 0.275243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202463 0.8805519 0.6753312 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 470.5484846511 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.011968 0.000749 -0.009440 Ang= -1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503979737498E-01 A.U. after 13 cycles NFock= 12 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 0.000198916 -0.000065209 0.000237026 2 6 0.000034492 0.000092920 0.000007330 3 6 -0.001413643 0.001046303 -0.001136166 4 6 0.001451926 -0.000897886 0.001050043 5 1 0.000035742 0.000021353 0.000011820 6 1 0.000038819 -0.000052233 0.000084721 7 6 0.000040711 -0.000087742 0.000040603 8 1 -0.000103270 0.000047237 0.000212512 9 1 -0.000124923 -0.000030661 -0.000098390 10 6 -0.000098314 0.000014073 -0.000175691 11 1 0.000052376 0.000046833 -0.000113511 12 1 0.000136272 -0.000045452 0.000137641 13 1 -0.000118932 0.000018397 -0.000078983 14 1 -0.000048033 -0.000000639 -0.000098333 15 6 -0.000135890 -0.000305596 0.000102801 16 1 0.000117107 -0.000072811 -0.000001036 17 6 -0.000029607 0.000484974 -0.000483533 18 1 -0.000111343 0.000001692 0.000100234 19 6 0.000390024 -0.000266297 0.000486045 20 8 -0.000258632 0.000280657 -0.000244674 21 6 -0.000325504 0.000024324 0.000117547 22 8 0.000124922 -0.000011578 0.000004526 23 8 0.000146781 -0.000242661 -0.000162532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451926 RMS 0.000386206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001945957 RMS 0.000185044 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 8 9 10 11 12 16 18 23 25 27 28 29 30 31 32 33 35 36 37 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 --- -0.05319 0.00081 0.00349 0.00858 0.01018 Eigenvalues --- 0.01219 0.01336 0.01444 0.02006 0.02326 Eigenvalues --- 0.02604 0.02808 0.03051 0.03367 0.03601 Eigenvalues --- 0.03787 0.03883 0.03959 0.04090 0.04209 Eigenvalues --- 0.04733 0.04982 0.05183 0.06068 0.06573 Eigenvalues --- 0.06629 0.07056 0.07193 0.08505 0.08761 Eigenvalues --- 0.08917 0.09970 0.10407 0.10688 0.12807 Eigenvalues --- 0.13060 0.14554 0.15790 0.18788 0.28494 Eigenvalues --- 0.28817 0.29926 0.31660 0.32126 0.32217 Eigenvalues --- 0.32249 0.33097 0.33384 0.34341 0.35060 Eigenvalues --- 0.36450 0.36693 0.37105 0.37502 0.38345 Eigenvalues --- 0.40116 0.47091 0.51200 0.60633 0.67972 Eigenvalues --- 1.10462 1.13672 1.16811 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D81 D73 1 -0.56474 -0.52600 -0.16278 0.15114 -0.14348 D29 D67 R7 D35 D13 1 0.13525 0.13335 0.13184 -0.12032 0.11591 RFO step: Lambda0=2.049594428D-06 Lambda=-6.37709663D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01906897 RMS(Int)= 0.00016258 Iteration 2 RMS(Cart)= 0.00020191 RMS(Int)= 0.00003741 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63476 -0.00033 0.00000 0.00078 0.00080 2.63556 R2 2.63956 0.00011 0.00000 -0.00018 -0.00014 2.63942 R3 2.07779 -0.00002 0.00000 -0.00008 -0.00008 2.07770 R4 2.81508 -0.00005 0.00000 0.00113 0.00112 2.81619 R5 2.08300 0.00000 0.00000 0.00005 0.00005 2.08306 R6 4.10624 -0.00001 0.00000 -0.01413 -0.01414 4.09210 R7 2.63847 -0.00195 0.00000 -0.00733 -0.00731 2.63116 R8 2.81517 -0.00001 0.00000 0.00012 0.00011 2.81528 R9 2.08271 -0.00003 0.00000 0.00048 0.00048 2.08319 R10 4.10128 -0.00007 0.00000 0.00365 0.00364 4.10493 R11 2.07760 -0.00005 0.00000 0.00023 0.00023 2.07784 R12 2.12436 -0.00001 0.00000 -0.00042 -0.00042 2.12394 R13 2.12792 0.00001 0.00000 0.00010 0.00010 2.12801 R14 2.87631 -0.00009 0.00000 -0.00005 -0.00007 2.87624 R15 2.12387 -0.00001 0.00000 0.00044 0.00044 2.12431 R16 2.12830 0.00001 0.00000 -0.00031 -0.00031 2.12799 R17 2.06466 0.00001 0.00000 -0.00018 -0.00018 2.06448 R18 2.66376 0.00021 0.00000 0.00144 0.00143 2.66518 R19 2.81259 0.00000 0.00000 -0.00118 -0.00118 2.81141 R20 2.06480 -0.00004 0.00000 -0.00011 -0.00011 2.06469 R21 2.81139 0.00010 0.00000 0.00327 0.00327 2.81467 R22 2.30640 0.00008 0.00000 0.00015 0.00015 2.30656 R23 2.66474 0.00015 0.00000 -0.00197 -0.00197 2.66277 R24 2.30645 0.00006 0.00000 0.00004 0.00004 2.30649 R25 2.66322 0.00005 0.00000 0.00104 0.00103 2.66425 A1 2.06184 0.00001 0.00000 0.00010 0.00006 2.06190 A2 2.10788 -0.00004 0.00000 -0.00111 -0.00109 2.10679 A3 2.10092 0.00004 0.00000 0.00073 0.00075 2.10167 A4 2.09200 -0.00018 0.00000 -0.00538 -0.00544 2.08655 A5 2.10303 0.00012 0.00000 -0.00270 -0.00270 2.10032 A6 1.61950 -0.00024 0.00000 0.00344 0.00345 1.62294 A7 2.02055 0.00006 0.00000 0.00324 0.00323 2.02377 A8 1.73665 0.00028 0.00000 0.00529 0.00526 1.74190 A9 1.70275 -0.00002 0.00000 0.00351 0.00353 1.70628 A10 2.08613 0.00007 0.00000 0.00470 0.00465 2.09078 A11 2.10422 -0.00007 0.00000 -0.00111 -0.00108 2.10314 A12 1.61904 -0.00003 0.00000 -0.00559 -0.00559 1.61344 A13 2.02249 0.00000 0.00000 -0.00222 -0.00219 2.02030 A14 1.74595 0.00012 0.00000 -0.00209 -0.00211 1.74384 A15 1.70091 -0.00006 0.00000 0.00439 0.00442 1.70533 A16 2.06067 0.00024 0.00000 0.00083 0.00078 2.06145 A17 2.10137 -0.00002 0.00000 -0.00002 0.00001 2.10137 A18 2.10842 -0.00021 0.00000 -0.00078 -0.00075 2.10766 A19 1.92306 0.00008 0.00000 0.00193 0.00198 1.92504 A20 1.87527 0.00006 0.00000 -0.00237 -0.00232 1.87294 A21 1.98143 -0.00019 0.00000 -0.00120 -0.00137 1.98006 A22 1.85387 -0.00005 0.00000 0.00086 0.00083 1.85471 A23 1.91968 0.00010 0.00000 -0.00016 -0.00011 1.91957 A24 1.90558 0.00001 0.00000 0.00103 0.00108 1.90666 A25 1.98115 0.00008 0.00000 0.00096 0.00079 1.98194 A26 1.92484 0.00001 0.00000 -0.00181 -0.00176 1.92308 A27 1.87065 -0.00003 0.00000 0.00333 0.00337 1.87403 A28 1.92081 -0.00004 0.00000 -0.00163 -0.00158 1.91922 A29 1.90465 -0.00003 0.00000 0.00114 0.00119 1.90584 A30 1.85683 0.00000 0.00000 -0.00201 -0.00204 1.85480 A31 1.56198 -0.00005 0.00000 0.00420 0.00426 1.56624 A32 1.87700 -0.00006 0.00000 -0.00403 -0.00414 1.87286 A33 1.73615 0.00014 0.00000 -0.00530 -0.00526 1.73089 A34 2.19819 0.00004 0.00000 0.00009 0.00010 2.19829 A35 2.10339 -0.00003 0.00000 0.00068 0.00067 2.10406 A36 1.86734 -0.00002 0.00000 0.00140 0.00141 1.86874 A37 1.87332 -0.00009 0.00000 0.00420 0.00408 1.87739 A38 1.56546 0.00003 0.00000 -0.00249 -0.00243 1.56302 A39 1.73897 0.00004 0.00000 0.00847 0.00853 1.74751 A40 2.19853 -0.00001 0.00000 -0.00028 -0.00028 2.19825 A41 1.86780 -0.00001 0.00000 -0.00257 -0.00258 1.86522 A42 2.10112 0.00003 0.00000 -0.00188 -0.00191 2.09921 A43 2.35714 -0.00050 0.00000 -0.00697 -0.00698 2.35017 A44 1.90277 -0.00002 0.00000 0.00139 0.00140 1.90416 A45 2.02328 0.00053 0.00000 0.00558 0.00557 2.02885 A46 2.35285 0.00007 0.00000 0.00194 0.00195 2.35480 A47 1.90296 0.00005 0.00000 0.00005 0.00004 1.90300 A48 2.02737 -0.00012 0.00000 -0.00199 -0.00199 2.02538 A49 1.88368 0.00000 0.00000 -0.00023 -0.00024 1.88344 D1 -0.59640 -0.00002 0.00000 -0.00667 -0.00665 -0.60306 D2 2.94814 -0.00003 0.00000 0.00636 0.00633 2.95447 D3 1.19475 0.00013 0.00000 0.00060 0.00054 1.19529 D4 2.71412 -0.00004 0.00000 -0.00488 -0.00485 2.70927 D5 -0.02452 -0.00004 0.00000 0.00815 0.00813 -0.01639 D6 -1.77791 0.00011 0.00000 0.00239 0.00235 -1.77557 D7 0.00251 0.00002 0.00000 -0.00344 -0.00345 -0.00094 D8 -2.96969 -0.00003 0.00000 -0.00359 -0.00358 -2.97327 D9 2.97587 0.00003 0.00000 -0.00541 -0.00543 2.97044 D10 0.00367 -0.00003 0.00000 -0.00556 -0.00556 -0.00190 D11 2.71978 -0.00005 0.00000 0.02664 0.02660 2.74638 D12 -1.55094 -0.00003 0.00000 0.02734 0.02733 -1.52361 D13 0.55788 -0.00009 0.00000 0.02624 0.02622 0.58411 D14 -0.80643 -0.00002 0.00000 0.01298 0.01295 -0.79348 D15 1.20603 -0.00001 0.00000 0.01368 0.01368 1.21971 D16 -2.96833 -0.00007 0.00000 0.01258 0.01258 -2.95575 D17 0.99536 0.00012 0.00000 0.02075 0.02078 1.01614 D18 3.00782 0.00013 0.00000 0.02146 0.02151 3.02933 D19 -1.16654 0.00007 0.00000 0.02036 0.02040 -1.14613 D20 -1.03808 0.00015 0.00000 0.02195 0.02197 -1.01611 D21 1.19332 0.00013 0.00000 0.02166 0.02168 1.21500 D22 -2.98139 0.00017 0.00000 0.02007 0.02007 -2.96132 D23 1.07210 -0.00005 0.00000 0.01803 0.01801 1.09011 D24 -2.97969 -0.00007 0.00000 0.01775 0.01772 -2.96197 D25 -0.87121 -0.00003 0.00000 0.01615 0.01611 -0.85510 D26 3.12865 0.00008 0.00000 0.02357 0.02358 -3.13095 D27 -0.92314 0.00006 0.00000 0.02329 0.02329 -0.89985 D28 1.18534 0.00010 0.00000 0.02170 0.02168 1.20702 D29 0.60331 -0.00002 0.00000 -0.00520 -0.00522 0.59810 D30 -2.70838 0.00005 0.00000 -0.00498 -0.00501 -2.71339 D31 -2.94848 -0.00004 0.00000 -0.00187 -0.00186 -2.95034 D32 0.02301 0.00003 0.00000 -0.00165 -0.00165 0.02135 D33 -1.19735 -0.00015 0.00000 -0.00031 -0.00025 -1.19760 D34 1.77414 -0.00007 0.00000 -0.00008 -0.00004 1.77410 D35 -0.59040 0.00001 0.00000 0.02535 0.02536 -0.56504 D36 -2.75495 -0.00001 0.00000 0.02818 0.02821 -2.72674 D37 1.51390 0.00001 0.00000 0.02965 0.02967 1.54357 D38 2.94280 0.00005 0.00000 0.02201 0.02200 2.96480 D39 0.77824 0.00003 0.00000 0.02485 0.02486 0.80310 D40 -1.23609 0.00005 0.00000 0.02632 0.02631 -1.20978 D41 1.13756 0.00006 0.00000 0.01875 0.01871 1.15627 D42 -1.02700 0.00004 0.00000 0.02159 0.02157 -1.00543 D43 -3.04133 0.00006 0.00000 0.02306 0.02302 -3.01830 D44 -1.19634 0.00002 0.00000 0.02102 0.02100 -1.17534 D45 1.03420 0.00003 0.00000 0.02183 0.02180 1.05601 D46 2.97698 0.00005 0.00000 0.02001 0.02000 2.99698 D47 2.98132 -0.00006 0.00000 0.01783 0.01785 2.99918 D48 -1.07133 -0.00005 0.00000 0.01865 0.01866 -1.05267 D49 0.87145 -0.00003 0.00000 0.01682 0.01685 0.88830 D50 0.92100 -0.00007 0.00000 0.01947 0.01947 0.94047 D51 -3.13165 -0.00006 0.00000 0.02028 0.02027 -3.11138 D52 -1.18887 -0.00004 0.00000 0.01846 0.01847 -1.17041 D53 0.02166 -0.00009 0.00000 -0.03465 -0.03465 -0.01299 D54 2.18840 -0.00005 0.00000 -0.03758 -0.03760 2.15080 D55 -2.06334 -0.00009 0.00000 -0.04027 -0.04027 -2.10361 D56 -2.14208 -0.00013 0.00000 -0.03618 -0.03616 -2.17824 D57 0.02466 -0.00008 0.00000 -0.03911 -0.03911 -0.01445 D58 2.05611 -0.00013 0.00000 -0.04181 -0.04178 2.01432 D59 2.11334 -0.00013 0.00000 -0.03772 -0.03773 2.07561 D60 -2.00310 -0.00009 0.00000 -0.04065 -0.04068 -2.04378 D61 0.02834 -0.00013 0.00000 -0.04335 -0.04335 -0.01501 D62 0.00207 0.00013 0.00000 -0.02384 -0.02385 -0.02179 D63 -1.79009 0.00017 0.00000 -0.02383 -0.02381 -1.81390 D64 1.85551 0.00013 0.00000 -0.01366 -0.01365 1.84186 D65 1.79245 0.00004 0.00000 -0.02149 -0.02152 1.77093 D66 0.00029 0.00008 0.00000 -0.02147 -0.02147 -0.02118 D67 -2.63729 0.00004 0.00000 -0.01130 -0.01132 -2.64861 D68 -1.84951 0.00001 0.00000 -0.01681 -0.01683 -1.86634 D69 2.64151 0.00004 0.00000 -0.01680 -0.01678 2.62473 D70 0.00393 0.00001 0.00000 -0.00663 -0.00663 -0.00270 D71 1.20004 0.00006 0.00000 0.01393 0.01401 1.21404 D72 -1.94179 -0.00005 0.00000 0.01115 0.01124 -1.93054 D73 -0.45886 0.00004 0.00000 0.01203 0.01202 -0.44684 D74 2.68251 -0.00007 0.00000 0.00924 0.00925 2.69176 D75 -3.13276 0.00004 0.00000 0.00788 0.00785 -3.12491 D76 0.00861 -0.00006 0.00000 0.00509 0.00508 0.01369 D77 -1.21134 -0.00007 0.00000 0.01157 0.01150 -1.19985 D78 1.93240 -0.00004 0.00000 0.01324 0.01314 1.94554 D79 3.12420 0.00001 0.00000 0.00442 0.00446 3.12866 D80 -0.01525 0.00005 0.00000 0.00609 0.00611 -0.00914 D81 0.45286 -0.00001 0.00000 0.01334 0.01334 0.46620 D82 -2.68658 0.00003 0.00000 0.01500 0.01498 -2.67160 D83 0.02062 -0.00009 0.00000 -0.00287 -0.00290 0.01771 D84 -3.11929 -0.00006 0.00000 -0.00154 -0.00158 -3.12087 D85 -0.01816 0.00009 0.00000 -0.00126 -0.00123 -0.01939 D86 3.12325 0.00001 0.00000 -0.00347 -0.00341 3.11984 Item Value Threshold Converged? Maximum Force 0.001946 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.074305 0.001800 NO RMS Displacement 0.019074 0.001200 NO Predicted change in Energy=-3.199220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.203808 0.691992 -0.766608 2 6 0 -1.303870 1.357067 0.065809 3 6 0 -1.296328 -1.353419 0.078938 4 6 0 -2.199661 -0.704700 -0.758791 5 1 0 -2.781533 1.242701 -1.522780 6 1 0 -2.775644 -1.267016 -1.507817 7 6 0 -0.957430 0.770583 1.391294 8 1 0 0.034088 1.164512 1.744785 9 1 0 -1.724006 1.136798 2.130444 10 6 0 -0.943787 -0.751392 1.395271 11 1 0 0.059930 -1.125321 1.736455 12 1 0 -1.692729 -1.126424 2.147934 13 1 0 -1.130767 -2.439596 -0.010758 14 1 0 -1.149979 2.443825 -0.035950 15 6 0 0.407859 -0.700667 -1.099307 16 1 0 0.072182 -1.331905 -1.925357 17 6 0 0.413078 0.709594 -1.083990 18 1 0 0.099530 1.361135 -1.903093 19 6 0 1.512727 1.127850 -0.170581 20 8 0 1.962226 2.202059 0.195255 21 6 0 1.504285 -1.151256 -0.200324 22 8 0 1.949693 -2.235732 0.139155 23 8 0 2.138312 -0.020590 0.354037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394679 0.000000 3 C 2.392106 2.710527 0.000000 4 C 1.396720 2.394428 1.392349 0.000000 5 H 1.099474 2.172598 3.392811 2.171318 0.000000 6 H 2.171198 3.395324 2.171090 1.099543 2.509768 7 C 2.493225 1.490266 2.519626 2.888332 3.470169 8 H 3.396843 2.155497 3.299246 3.840765 4.314025 9 H 2.970012 2.118431 3.254653 3.459052 3.804684 10 C 2.888724 2.518477 1.489783 2.493869 3.983558 11 H 3.833074 3.288352 2.153794 3.392481 4.929914 12 H 3.473095 3.264074 2.118822 2.980584 4.502487 13 H 3.395522 3.801378 1.102378 2.170703 4.309356 14 H 2.171021 1.102307 3.801799 3.396695 2.513032 15 C 2.978421 2.919209 2.172234 2.629664 3.758753 16 H 3.258679 3.617849 2.427031 2.629741 3.864499 17 C 2.636121 2.165449 2.920700 2.988710 3.268375 18 H 2.654189 2.417876 3.639460 3.295965 2.908468 19 C 3.789176 2.835779 3.756294 4.181634 4.503588 20 O 4.534460 3.376115 4.824223 5.165342 5.135685 21 C 4.179496 3.774684 2.821753 3.772335 5.084107 22 O 5.161739 4.847603 3.364336 4.513038 6.102952 23 O 4.540663 3.718821 3.694437 4.530387 5.415091 6 7 8 9 10 6 H 0.000000 7 C 3.982782 0.000000 8 H 4.938252 1.123941 0.000000 9 H 4.485667 1.126097 1.800109 0.000000 10 C 3.471237 1.522041 2.179239 2.171286 0.000000 11 H 4.311132 2.179131 2.289994 2.907721 1.124134 12 H 3.815362 2.170669 2.897035 2.263506 1.126084 13 H 2.514309 3.507285 4.174735 4.210377 2.204974 14 H 4.310396 2.207677 2.491922 2.594434 3.507181 15 C 3.259190 3.198701 3.421616 4.283972 2.837682 16 H 2.879004 4.059647 4.438862 5.076447 3.520761 17 C 3.775521 2.830025 2.890078 3.883582 3.181555 18 H 3.915360 3.509829 3.653760 4.432271 4.053453 19 C 5.090551 2.944278 2.419989 3.971302 3.466685 20 O 6.114111 3.464682 2.682399 4.297446 4.313678 21 C 4.476687 3.505246 3.362693 4.592333 2.949384 22 O 5.097032 4.365450 4.220101 5.369847 3.486161 23 O 5.400652 3.359386 2.786827 4.405981 3.334303 11 12 13 14 15 11 H 0.000000 12 H 1.800314 0.000000 13 H 2.489544 2.588469 0.000000 14 H 4.164625 4.220261 4.883523 0.000000 15 C 2.888414 3.890799 2.564408 3.666799 0.000000 16 H 3.667655 4.443966 2.517888 4.395415 1.092474 17 C 3.383273 4.272086 3.667790 2.559119 1.410353 18 H 4.407986 5.080449 4.420421 2.493935 2.234316 19 C 3.290013 4.553264 4.443004 2.973200 2.329537 20 O 4.131039 5.315115 5.581578 3.130133 3.538045 21 C 2.416183 3.966841 2.939261 4.471771 1.487734 22 O 2.712118 4.304997 3.090837 5.615771 2.503491 23 O 2.729685 4.372392 4.083080 4.127746 2.359911 16 17 18 19 20 16 H 0.000000 17 C 2.234240 0.000000 18 H 2.693271 1.092588 0.000000 19 C 3.347358 1.489457 2.247920 0.000000 20 O 4.534111 2.502755 2.929139 1.220577 0.000000 21 C 2.249288 2.331171 3.344379 2.279316 3.407478 22 O 2.933285 3.540087 4.531152 3.405960 4.438163 23 O 3.344261 2.361678 3.340723 1.409076 2.235259 21 22 23 21 C 0.000000 22 O 1.220542 0.000000 23 O 1.409862 2.233519 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.314252 -0.662845 -0.678120 2 6 0 1.388362 -1.348843 0.107542 3 6 0 1.352469 1.360951 0.159370 4 6 0 2.295455 0.733472 -0.650373 5 1 0 2.927616 -1.196688 -1.418147 6 1 0 2.895363 1.312358 -1.367309 7 6 0 0.982762 -0.785418 1.426228 8 1 0 -0.018104 -1.194110 1.733605 9 1 0 1.722634 -1.155095 2.190442 10 6 0 0.953345 0.736128 1.451558 11 1 0 -0.067098 1.095238 1.757198 12 1 0 1.667444 1.107212 2.239229 13 1 0 1.179517 2.446684 0.078694 14 1 0 1.249864 -2.435414 -0.015994 15 6 0 -0.296039 0.709246 -1.096138 16 1 0 0.066170 1.355858 -1.898758 17 6 0 -0.287392 -0.701071 -1.101347 18 1 0 0.065597 -1.337356 -1.916386 19 6 0 -1.418620 -1.143420 -0.239295 20 8 0 -1.871451 -2.227224 0.092554 21 6 0 -1.432384 1.135851 -0.235861 22 8 0 -1.902228 2.210825 0.100893 23 8 0 -2.076604 -0.008976 0.276058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200149 0.8808683 0.6753945 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 470.5615660744 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.007064 -0.000369 -0.007048 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) = -0.503960989652E-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 -0.000083341 0.000123607 -0.000384856 2 6 -0.000089697 -0.000142278 0.000416210 3 6 0.001285357 -0.001238369 0.001338163 4 6 -0.001471221 0.001173320 -0.001285631 5 1 -0.000103645 -0.000048902 0.000014435 6 1 -0.000093739 0.000041613 -0.000044505 7 6 0.000088277 0.000142489 -0.000277525 8 1 0.000028105 0.000080945 -0.000089818 9 1 -0.000044049 -0.000094105 -0.000005298 10 6 0.000245051 0.000049346 0.000164840 11 1 -0.000009452 -0.000044872 0.000042393 12 1 -0.000054778 0.000032979 -0.000057745 13 1 0.000126289 -0.000014806 -0.000111038 14 1 0.000263117 -0.000087643 0.000113572 15 6 -0.000292123 -0.000213387 0.000309572 16 1 0.000234776 -0.000077689 -0.000031088 17 6 0.000594491 -0.000098146 0.000279680 18 1 -0.000118854 0.000024668 -0.000052006 19 6 -0.000674608 0.000401676 -0.000444676 20 8 0.000192081 -0.000297554 0.000177244 21 6 0.000016107 0.000034045 -0.000016839 22 8 -0.000138799 -0.000005091 -0.000035133 23 8 0.000100656 0.000258153 -0.000019948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471221 RMS 0.000429639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002163996 RMS 0.000203859 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 8 9 10 11 12 13 16 18 19 23 25 27 28 29 30 31 32 33 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05469 0.00138 0.00334 0.00854 0.01030 Eigenvalues --- 0.01220 0.01288 0.01475 0.02004 0.02322 Eigenvalues --- 0.02588 0.02798 0.03043 0.03352 0.03601 Eigenvalues --- 0.03786 0.03875 0.03958 0.04073 0.04214 Eigenvalues --- 0.04752 0.05009 0.05194 0.06097 0.06566 Eigenvalues --- 0.06649 0.07115 0.07206 0.08518 0.08776 Eigenvalues --- 0.09032 0.10019 0.10386 0.10724 0.12830 Eigenvalues --- 0.13105 0.14532 0.15831 0.18783 0.28501 Eigenvalues --- 0.28827 0.30028 0.31630 0.32126 0.32214 Eigenvalues --- 0.32245 0.33103 0.33388 0.34420 0.35068 Eigenvalues --- 0.36452 0.36704 0.37110 0.37517 0.38346 Eigenvalues --- 0.40123 0.47482 0.51254 0.60629 0.68017 Eigenvalues --- 1.09568 1.13673 1.16486 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D81 R7 1 -0.55309 -0.53462 -0.17563 0.16129 0.13386 D29 D63 D82 D35 D67 1 0.13153 -0.13039 0.12466 -0.12063 0.11881 RFO step: Lambda0=2.894704054D-06 Lambda=-5.37851095D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01743363 RMS(Int)= 0.00010650 Iteration 2 RMS(Cart)= 0.00014258 RMS(Int)= 0.00003805 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63556 0.00039 0.00000 -0.00046 -0.00045 2.63511 R2 2.63942 -0.00014 0.00000 0.00007 0.00009 2.63951 R3 2.07770 0.00002 0.00000 0.00002 0.00002 2.07772 R4 2.81619 -0.00019 0.00000 -0.00051 -0.00051 2.81569 R5 2.08306 -0.00006 0.00000 -0.00009 -0.00009 2.08297 R6 4.09210 -0.00003 0.00000 0.00789 0.00788 4.09999 R7 2.63116 0.00216 0.00000 0.00254 0.00255 2.63371 R8 2.81528 0.00009 0.00000 0.00018 0.00017 2.81546 R9 2.08319 0.00004 0.00000 -0.00021 -0.00021 2.08299 R10 4.10493 -0.00010 0.00000 -0.00582 -0.00582 4.09910 R11 2.07784 0.00006 0.00000 -0.00009 -0.00009 2.07774 R12 2.12394 0.00002 0.00000 0.00012 0.00012 2.12406 R13 2.12801 0.00000 0.00000 0.00009 0.00009 2.12811 R14 2.87624 0.00009 0.00000 0.00002 0.00002 2.87626 R15 2.12431 0.00002 0.00000 -0.00029 -0.00029 2.12402 R16 2.12799 -0.00001 0.00000 0.00012 0.00012 2.12811 R17 2.06448 0.00000 0.00000 0.00030 0.00030 2.06478 R18 2.66518 0.00020 0.00000 -0.00125 -0.00126 2.66392 R19 2.81141 -0.00019 0.00000 0.00121 0.00121 2.81262 R20 2.06469 0.00009 0.00000 -0.00019 -0.00019 2.06451 R21 2.81467 -0.00037 0.00000 -0.00190 -0.00190 2.81276 R22 2.30656 -0.00014 0.00000 -0.00007 -0.00007 2.30649 R23 2.66277 -0.00006 0.00000 0.00089 0.00089 2.66366 R24 2.30649 -0.00006 0.00000 -0.00003 -0.00003 2.30646 R25 2.66425 0.00008 0.00000 -0.00048 -0.00049 2.66377 A1 2.06190 0.00003 0.00000 -0.00041 -0.00042 2.06148 A2 2.10679 0.00007 0.00000 0.00062 0.00063 2.10742 A3 2.10167 -0.00009 0.00000 -0.00008 -0.00008 2.10159 A4 2.08655 0.00023 0.00000 0.00178 0.00179 2.08834 A5 2.10032 -0.00012 0.00000 0.00319 0.00316 2.10349 A6 1.62294 0.00022 0.00000 -0.00587 -0.00591 1.61704 A7 2.02377 -0.00009 0.00000 -0.00144 -0.00145 2.02232 A8 1.74190 -0.00026 0.00000 0.00205 0.00201 1.74391 A9 1.70628 -0.00002 0.00000 -0.00471 -0.00464 1.70164 A10 2.09078 -0.00010 0.00000 -0.00204 -0.00203 2.08874 A11 2.10314 0.00008 0.00000 -0.00035 -0.00034 2.10280 A12 1.61344 0.00004 0.00000 0.00702 0.00698 1.62042 A13 2.02030 0.00006 0.00000 0.00155 0.00154 2.02184 A14 1.74384 -0.00017 0.00000 -0.00251 -0.00254 1.74130 A15 1.70533 0.00002 0.00000 -0.00265 -0.00259 1.70274 A16 2.06145 -0.00028 0.00000 0.00012 0.00010 2.06155 A17 2.10137 0.00005 0.00000 -0.00019 -0.00019 2.10119 A18 2.10766 0.00023 0.00000 0.00024 0.00025 2.10791 A19 1.92504 -0.00012 0.00000 -0.00083 -0.00082 1.92422 A20 1.87294 -0.00008 0.00000 -0.00013 -0.00012 1.87282 A21 1.98006 0.00024 0.00000 0.00124 0.00121 1.98127 A22 1.85471 0.00007 0.00000 0.00046 0.00046 1.85517 A23 1.91957 -0.00005 0.00000 0.00057 0.00056 1.92013 A24 1.90666 -0.00008 0.00000 -0.00139 -0.00136 1.90529 A25 1.98194 -0.00008 0.00000 -0.00096 -0.00099 1.98094 A26 1.92308 -0.00001 0.00000 0.00111 0.00113 1.92421 A27 1.87403 0.00004 0.00000 -0.00073 -0.00072 1.87330 A28 1.91922 0.00006 0.00000 0.00101 0.00100 1.92022 A29 1.90584 0.00000 0.00000 -0.00063 -0.00060 1.90524 A30 1.85480 0.00000 0.00000 0.00021 0.00020 1.85500 A31 1.56624 0.00007 0.00000 -0.00343 -0.00335 1.56290 A32 1.87286 0.00006 0.00000 0.00271 0.00254 1.87540 A33 1.73089 -0.00008 0.00000 0.01090 0.01097 1.74186 A34 2.19829 0.00003 0.00000 0.00010 0.00009 2.19838 A35 2.10406 -0.00002 0.00000 -0.00319 -0.00322 2.10084 A36 1.86874 -0.00004 0.00000 -0.00151 -0.00151 1.86723 A37 1.87739 0.00002 0.00000 -0.00196 -0.00214 1.87526 A38 1.56302 -0.00002 0.00000 0.00409 0.00417 1.56719 A39 1.74751 -0.00008 0.00000 -0.01201 -0.01193 1.73558 A40 2.19825 0.00004 0.00000 -0.00031 -0.00032 2.19793 A41 1.86522 0.00005 0.00000 0.00218 0.00218 1.86740 A42 2.09921 -0.00006 0.00000 0.00262 0.00260 2.10181 A43 2.35017 0.00042 0.00000 0.00260 0.00260 2.35276 A44 1.90416 0.00001 0.00000 -0.00098 -0.00098 1.90319 A45 2.02885 -0.00043 0.00000 -0.00162 -0.00162 2.02723 A46 2.35480 -0.00011 0.00000 -0.00100 -0.00099 2.35380 A47 1.90300 -0.00005 0.00000 0.00033 0.00032 1.90333 A48 2.02538 0.00016 0.00000 0.00067 0.00067 2.02606 A49 1.88344 0.00003 0.00000 0.00001 0.00001 1.88345 D1 -0.60306 0.00007 0.00000 0.00213 0.00213 -0.60093 D2 2.95447 0.00003 0.00000 -0.00719 -0.00724 2.94723 D3 1.19529 -0.00006 0.00000 0.00136 0.00128 1.19657 D4 2.70927 0.00002 0.00000 0.00126 0.00129 2.71056 D5 -0.01639 -0.00002 0.00000 -0.00806 -0.00807 -0.02446 D6 -1.77557 -0.00011 0.00000 0.00049 0.00044 -1.77513 D7 -0.00094 -0.00005 0.00000 0.00155 0.00154 0.00061 D8 -2.97327 -0.00004 0.00000 0.00041 0.00044 -2.97284 D9 2.97044 0.00002 0.00000 0.00249 0.00245 2.97289 D10 -0.00190 0.00003 0.00000 0.00135 0.00135 -0.00055 D11 2.74638 0.00012 0.00000 -0.00910 -0.00912 2.73726 D12 -1.52361 0.00010 0.00000 -0.00906 -0.00907 -1.53268 D13 0.58411 0.00009 0.00000 -0.01013 -0.01012 0.57399 D14 -0.79348 0.00014 0.00000 0.00086 0.00085 -0.79263 D15 1.21971 0.00012 0.00000 0.00090 0.00090 1.22061 D16 -2.95575 0.00011 0.00000 -0.00017 -0.00015 -2.95590 D17 1.01614 -0.00005 0.00000 -0.00388 -0.00384 1.01230 D18 3.02933 -0.00006 0.00000 -0.00384 -0.00379 3.02554 D19 -1.14613 -0.00007 0.00000 -0.00491 -0.00483 -1.15097 D20 -1.01611 -0.00023 0.00000 -0.02664 -0.02660 -1.04271 D21 1.21500 -0.00019 0.00000 -0.02582 -0.02581 1.18919 D22 -2.96132 -0.00026 0.00000 -0.02348 -0.02348 -2.98480 D23 1.09011 0.00002 0.00000 -0.02583 -0.02581 1.06430 D24 -2.96197 0.00005 0.00000 -0.02501 -0.02501 -2.98698 D25 -0.85510 -0.00002 0.00000 -0.02267 -0.02269 -0.87779 D26 -3.13095 -0.00014 0.00000 -0.02809 -0.02808 3.12415 D27 -0.89985 -0.00011 0.00000 -0.02727 -0.02728 -0.92713 D28 1.20702 -0.00018 0.00000 -0.02493 -0.02496 1.18206 D29 0.59810 -0.00006 0.00000 0.00284 0.00285 0.60095 D30 -2.71339 -0.00009 0.00000 0.00394 0.00391 -2.70947 D31 -2.95034 0.00007 0.00000 0.00082 0.00085 -2.94949 D32 0.02135 0.00004 0.00000 0.00192 0.00192 0.02327 D33 -1.19760 0.00012 0.00000 0.00192 0.00200 -1.19560 D34 1.77410 0.00009 0.00000 0.00302 0.00307 1.77717 D35 -0.56504 0.00008 0.00000 -0.01096 -0.01097 -0.57601 D36 -2.72674 0.00006 0.00000 -0.01244 -0.01242 -2.73915 D37 1.54357 0.00005 0.00000 -0.01286 -0.01284 1.53073 D38 2.96480 -0.00005 0.00000 -0.00866 -0.00868 2.95611 D39 0.80310 -0.00007 0.00000 -0.01014 -0.01013 0.79297 D40 -1.20978 -0.00008 0.00000 -0.01055 -0.01055 -1.22033 D41 1.15627 0.00000 0.00000 -0.00472 -0.00480 1.15147 D42 -1.00543 -0.00001 0.00000 -0.00620 -0.00625 -1.01167 D43 -3.01830 -0.00002 0.00000 -0.00662 -0.00667 -3.02497 D44 -1.17534 -0.00015 0.00000 -0.02602 -0.02603 -1.20136 D45 1.05601 -0.00008 0.00000 -0.02661 -0.02665 1.02936 D46 2.99698 -0.00014 0.00000 -0.02313 -0.02313 2.97385 D47 2.99918 -0.00003 0.00000 -0.02515 -0.02514 2.97403 D48 -1.05267 0.00004 0.00000 -0.02574 -0.02576 -1.07843 D49 0.88830 -0.00002 0.00000 -0.02226 -0.02224 0.86606 D50 0.94047 -0.00006 0.00000 -0.02543 -0.02544 0.91503 D51 -3.11138 0.00001 0.00000 -0.02603 -0.02605 -3.13743 D52 -1.17041 -0.00005 0.00000 -0.02255 -0.02254 -1.19294 D53 -0.01299 0.00005 0.00000 0.01421 0.01420 0.00122 D54 2.15080 0.00002 0.00000 0.01574 0.01572 2.16653 D55 -2.10361 0.00005 0.00000 0.01620 0.01618 -2.08742 D56 -2.17824 0.00006 0.00000 0.01395 0.01396 -2.16428 D57 -0.01445 0.00004 0.00000 0.01548 0.01548 0.00103 D58 2.01432 0.00006 0.00000 0.01594 0.01594 2.03027 D59 2.07561 0.00005 0.00000 0.01387 0.01388 2.08949 D60 -2.04378 0.00003 0.00000 0.01540 0.01540 -2.02838 D61 -0.01501 0.00005 0.00000 0.01586 0.01586 0.00085 D62 -0.02179 -0.00007 0.00000 0.02963 0.02963 0.00784 D63 -1.81390 -0.00007 0.00000 0.02595 0.02599 -1.78791 D64 1.84186 -0.00013 0.00000 0.01621 0.01623 1.85809 D65 1.77093 0.00008 0.00000 0.02734 0.02730 1.79823 D66 -0.02118 0.00008 0.00000 0.02366 0.02366 0.00248 D67 -2.64861 0.00003 0.00000 0.01392 0.01391 -2.63470 D68 -1.86634 0.00001 0.00000 0.01690 0.01688 -1.84946 D69 2.62473 0.00001 0.00000 0.01322 0.01324 2.63797 D70 -0.00270 -0.00004 0.00000 0.00348 0.00348 0.00078 D71 1.21404 -0.00003 0.00000 -0.01202 -0.01192 1.20212 D72 -1.93054 0.00000 0.00000 -0.01023 -0.01011 -1.94066 D73 -0.44684 -0.00005 0.00000 -0.01390 -0.01390 -0.46074 D74 2.69176 -0.00003 0.00000 -0.01212 -0.01210 2.67966 D75 -3.12491 0.00000 0.00000 -0.00523 -0.00527 -3.13018 D76 0.01369 0.00002 0.00000 -0.00344 -0.00346 0.01023 D77 -1.19985 0.00003 0.00000 -0.00622 -0.00631 -1.20616 D78 1.94554 0.00006 0.00000 -0.00868 -0.00881 1.93674 D79 3.12866 0.00003 0.00000 0.00003 0.00008 3.12874 D80 -0.00914 0.00005 0.00000 -0.00244 -0.00241 -0.01155 D81 0.46620 -0.00006 0.00000 -0.00801 -0.00801 0.45819 D82 -2.67160 -0.00003 0.00000 -0.01048 -0.01050 -2.68210 D83 0.01771 -0.00004 0.00000 0.00027 0.00023 0.01795 D84 -3.12087 -0.00002 0.00000 -0.00169 -0.00175 -3.12262 D85 -0.01939 0.00001 0.00000 0.00189 0.00194 -0.01746 D86 3.11984 0.00003 0.00000 0.00330 0.00336 3.12320 Item Value Threshold Converged? Maximum Force 0.002164 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.074644 0.001800 NO RMS Displacement 0.017434 0.001200 NO Predicted change in Energy=-2.598532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201709 0.700912 -0.761423 2 6 0 -1.297507 1.355363 0.074387 3 6 0 -1.302705 -1.355331 0.070392 4 6 0 -2.203862 -0.695853 -0.763518 5 1 0 -2.778760 1.259506 -1.512321 6 1 0 -2.783185 -1.250034 -1.515951 7 6 0 -0.948314 0.758218 1.394074 8 1 0 0.050012 1.139984 1.741898 9 1 0 -1.705801 1.128862 2.140427 10 6 0 -0.952125 -0.763828 1.392113 11 1 0 0.043865 -1.151573 1.739956 12 1 0 -1.712112 -1.132541 2.136881 13 1 0 -1.141792 -2.441354 -0.027879 14 1 0 -1.131172 2.440774 -0.021519 15 6 0 0.411700 -0.706718 -1.089496 16 1 0 0.089356 -1.351666 -1.910461 17 6 0 0.409885 0.702956 -1.094555 18 1 0 0.083785 1.340681 -1.919479 19 6 0 1.507300 1.142651 -0.190213 20 8 0 1.952229 2.223992 0.159724 21 6 0 1.509524 -1.136822 -0.181170 22 8 0 1.957145 -2.213785 0.178654 23 8 0 2.138610 0.005704 0.353497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394441 0.000000 3 C 2.393378 2.710702 0.000000 4 C 1.396769 2.393962 1.393700 0.000000 5 H 1.099483 2.172773 3.394273 2.171323 0.000000 6 H 2.171087 3.394777 2.172416 1.099494 2.509546 7 C 2.494083 1.489997 2.518892 2.888932 3.471160 8 H 3.395534 2.154713 3.293990 3.837624 4.313488 9 H 2.974861 2.118142 3.258641 3.465623 3.809314 10 C 2.888709 2.519258 1.489875 2.493634 3.983241 11 H 3.838125 3.295168 2.154580 3.395194 4.935364 12 H 3.464306 3.258135 2.118402 2.974025 4.491804 13 H 3.396373 3.801286 1.102269 2.171620 4.310406 14 H 2.172700 1.102262 3.801089 3.397007 2.516433 15 C 2.986463 2.920306 2.169152 2.635820 3.771453 16 H 3.283648 3.631944 2.421079 2.646586 3.899080 17 C 2.632756 2.169619 2.920036 2.982939 3.263699 18 H 2.640811 2.425631 3.626350 3.273690 2.892496 19 C 3.778645 2.825279 3.768813 4.181088 4.486863 20 O 4.519235 3.364904 4.838814 5.162457 5.109621 21 C 4.181772 3.762409 2.831901 3.784550 5.089571 22 O 5.164811 4.831403 3.372727 4.528332 6.111625 23 O 4.534835 3.702213 3.711497 4.538388 5.406831 6 7 8 9 10 6 H 0.000000 7 C 3.983475 0.000000 8 H 4.934853 1.124003 0.000000 9 H 4.493217 1.126146 1.800508 0.000000 10 C 3.470736 1.522052 2.179708 2.170317 0.000000 11 H 4.313101 2.179761 2.291566 2.902084 1.123983 12 H 3.808436 2.170281 2.902664 2.261415 1.126148 13 H 2.515507 3.506658 4.168752 4.214985 2.206002 14 H 4.310979 2.206430 2.489355 2.593322 3.507119 15 C 3.268692 3.188071 3.399694 4.276162 2.832253 16 H 2.901285 4.055653 4.421493 5.077923 3.512439 17 C 3.766622 2.835672 2.892399 3.888783 3.192185 18 H 3.885120 3.519108 3.667029 4.441882 4.058165 19 C 5.088298 2.947507 2.420072 3.969394 3.491015 20 O 6.107445 3.476386 2.701255 4.301590 4.345241 21 C 4.496866 3.480452 3.318466 4.567434 2.945175 22 O 5.125547 4.330329 4.162770 5.332825 3.469684 23 O 5.412557 3.343378 2.752542 4.385669 3.350156 11 12 13 14 15 11 H 0.000000 12 H 1.800379 0.000000 13 H 2.488887 2.593153 0.000000 14 H 4.169947 4.214826 4.882144 0.000000 15 C 2.887732 3.886053 2.559167 3.664387 0.000000 16 H 3.656180 4.435570 2.499452 4.409126 1.092634 17 C 3.407008 4.279497 3.664995 2.558569 1.409684 18 H 4.427684 5.078989 4.402725 2.507704 2.233437 19 C 3.336264 4.577824 4.459723 2.945355 2.330067 20 O 4.187293 5.348164 5.601216 3.096321 3.538762 21 C 2.416423 3.968919 2.958848 4.449490 1.488376 22 O 2.688234 4.297347 3.114138 5.589516 2.503569 23 O 2.765776 4.393645 4.110302 4.094102 2.360506 16 17 18 19 20 16 H 0.000000 17 C 2.233812 0.000000 18 H 2.692368 1.092489 0.000000 19 C 3.345360 1.488451 2.248548 0.000000 20 O 4.532250 2.503116 2.931621 1.220539 0.000000 21 C 2.247995 2.329864 3.345515 2.279492 3.406944 22 O 2.931943 3.538709 4.532756 3.406477 4.437821 23 O 3.341766 2.360404 3.342287 1.409546 2.234521 21 22 23 21 C 0.000000 22 O 1.220528 0.000000 23 O 1.409605 2.233749 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.303067 -0.708927 -0.659467 2 6 0 1.363884 -1.357080 0.141970 3 6 0 1.376471 1.353542 0.125326 4 6 0 2.309029 0.687802 -0.668101 5 1 0 2.908681 -1.272581 -1.383614 6 1 0 2.919944 1.236893 -1.398970 7 6 0 0.962915 -0.752680 1.443513 8 1 0 -0.049744 -1.130284 1.752252 9 1 0 1.688436 -1.121571 2.221808 10 6 0 0.970862 0.769325 1.434486 11 1 0 -0.037410 1.161214 1.739687 12 1 0 1.700918 1.139766 2.207791 13 1 0 1.222585 2.439471 0.015439 14 1 0 1.198692 -2.442528 0.044530 15 6 0 -0.291077 0.703552 -1.100242 16 1 0 0.066101 1.343712 -1.910468 17 6 0 -0.292818 -0.706130 -1.098534 18 1 0 0.064852 -1.348653 -1.906476 19 6 0 -1.427266 -1.138719 -0.237500 20 8 0 -1.888939 -2.217247 0.099178 21 6 0 -1.423776 1.140770 -0.239372 22 8 0 -1.882784 2.220568 0.096834 23 8 0 -2.077127 0.002408 0.274681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200981 0.8809078 0.6754549 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 470.5676400164 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.007091 0.000098 0.004808 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504166176639E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-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 -0.000096346 -0.000049376 -0.000149777 2 6 0.000224139 -0.000108792 0.000062489 3 6 0.000637443 -0.000464499 0.000653595 4 6 -0.000620349 0.000540187 -0.000547567 5 1 -0.000033906 -0.000026478 -0.000006889 6 1 -0.000013237 0.000009035 -0.000028112 7 6 0.000025904 0.000109999 -0.000105380 8 1 0.000023584 0.000014581 -0.000048147 9 1 0.000004118 -0.000003608 0.000002694 10 6 0.000034755 0.000013763 -0.000000028 11 1 0.000012599 -0.000018679 0.000001319 12 1 -0.000010454 -0.000000725 -0.000018120 13 1 0.000014447 -0.000018446 0.000009156 14 1 -0.000071521 -0.000011132 0.000027960 15 6 0.000016268 -0.000724026 -0.000069472 16 1 0.000010153 -0.000016692 -0.000023953 17 6 0.000172539 0.000615179 0.000228908 18 1 -0.000034041 0.000115752 -0.000003200 19 6 -0.000290570 0.000053157 -0.000002049 20 8 0.000075059 -0.000107111 0.000022917 21 6 -0.000209064 -0.000048921 0.000135962 22 8 0.000019880 -0.000013342 -0.000070157 23 8 0.000108599 0.000140174 -0.000072150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724026 RMS 0.000221388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000935696 RMS 0.000101104 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 8 9 10 11 12 16 18 23 25 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05443 0.00158 0.00396 0.00820 0.01038 Eigenvalues --- 0.01231 0.01349 0.01440 0.02008 0.02289 Eigenvalues --- 0.02573 0.02776 0.03042 0.03361 0.03607 Eigenvalues --- 0.03799 0.03881 0.03956 0.04086 0.04221 Eigenvalues --- 0.04803 0.05068 0.05220 0.06094 0.06577 Eigenvalues --- 0.06647 0.07116 0.07226 0.08536 0.08765 Eigenvalues --- 0.09070 0.10028 0.10390 0.10730 0.12865 Eigenvalues --- 0.13059 0.14614 0.15919 0.18782 0.28533 Eigenvalues --- 0.28733 0.30062 0.31631 0.32126 0.32212 Eigenvalues --- 0.32245 0.33109 0.33392 0.34479 0.35079 Eigenvalues --- 0.36455 0.36720 0.37116 0.37532 0.38367 Eigenvalues --- 0.40159 0.48017 0.51233 0.60596 0.67918 Eigenvalues --- 1.08389 1.13673 1.16114 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D81 R7 1 -0.55347 -0.53910 -0.16966 0.16284 0.13086 D73 D29 D67 D82 R1 1 -0.13050 0.12842 0.12601 0.12337 0.11830 RFO step: Lambda0=1.461637880D-06 Lambda=-7.75207577D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00482994 RMS(Int)= 0.00000834 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63511 0.00023 0.00000 0.00001 0.00001 2.63512 R2 2.63951 -0.00006 0.00000 0.00003 0.00003 2.63954 R3 2.07772 0.00001 0.00000 -0.00001 -0.00001 2.07772 R4 2.81569 -0.00008 0.00000 -0.00065 -0.00065 2.81504 R5 2.08297 -0.00002 0.00000 -0.00003 -0.00003 2.08294 R6 4.09999 -0.00014 0.00000 0.00056 0.00056 4.10054 R7 2.63371 0.00094 0.00000 0.00157 0.00157 2.63528 R8 2.81546 -0.00004 0.00000 -0.00022 -0.00022 2.81523 R9 2.08299 0.00002 0.00000 -0.00007 -0.00007 2.08292 R10 4.09910 -0.00009 0.00000 0.00426 0.00426 4.10336 R11 2.07774 0.00002 0.00000 -0.00001 -0.00001 2.07773 R12 2.12406 0.00001 0.00000 0.00004 0.00004 2.12409 R13 2.12811 0.00000 0.00000 0.00004 0.00004 2.12814 R14 2.87626 0.00007 0.00000 0.00008 0.00008 2.87634 R15 2.12402 0.00002 0.00000 0.00010 0.00010 2.12412 R16 2.12811 0.00000 0.00000 0.00001 0.00001 2.12812 R17 2.06478 0.00002 0.00000 -0.00017 -0.00017 2.06461 R18 2.66392 0.00059 0.00000 0.00035 0.00035 2.66427 R19 2.81262 -0.00011 0.00000 -0.00049 -0.00049 2.81213 R20 2.06451 0.00008 0.00000 0.00026 0.00026 2.06476 R21 2.81276 -0.00014 0.00000 -0.00047 -0.00047 2.81230 R22 2.30649 -0.00006 0.00000 -0.00003 -0.00003 2.30646 R23 2.66366 0.00001 0.00000 0.00027 0.00027 2.66392 R24 2.30646 0.00000 0.00000 0.00002 0.00002 2.30648 R25 2.66377 0.00012 0.00000 0.00012 0.00012 2.66388 A1 2.06148 0.00000 0.00000 -0.00017 -0.00018 2.06130 A2 2.10742 0.00004 0.00000 0.00070 0.00071 2.10812 A3 2.10159 -0.00003 0.00000 -0.00031 -0.00031 2.10128 A4 2.08834 0.00007 0.00000 0.00052 0.00052 2.08886 A5 2.10349 -0.00005 0.00000 -0.00062 -0.00062 2.10287 A6 1.61704 0.00012 0.00000 0.00169 0.00169 1.61872 A7 2.02232 -0.00003 0.00000 -0.00018 -0.00018 2.02214 A8 1.74391 -0.00010 0.00000 -0.00129 -0.00129 1.74262 A9 1.70164 0.00000 0.00000 0.00024 0.00025 1.70189 A10 2.08874 -0.00006 0.00000 0.00046 0.00046 2.08920 A11 2.10280 0.00004 0.00000 0.00008 0.00008 2.10287 A12 1.62042 0.00001 0.00000 -0.00206 -0.00206 1.61836 A13 2.02184 0.00003 0.00000 0.00016 0.00016 2.02200 A14 1.74130 -0.00004 0.00000 0.00012 0.00012 1.74141 A15 1.70274 0.00000 0.00000 0.00021 0.00021 1.70295 A16 2.06155 -0.00008 0.00000 0.00004 0.00004 2.06159 A17 2.10119 0.00002 0.00000 0.00017 0.00017 2.10136 A18 2.10791 0.00006 0.00000 -0.00019 -0.00019 2.10773 A19 1.92422 -0.00006 0.00000 -0.00011 -0.00011 1.92411 A20 1.87282 -0.00004 0.00000 0.00010 0.00011 1.87293 A21 1.98127 0.00012 0.00000 -0.00002 -0.00002 1.98125 A22 1.85517 0.00003 0.00000 0.00004 0.00004 1.85520 A23 1.92013 -0.00001 0.00000 0.00014 0.00014 1.92027 A24 1.90529 -0.00004 0.00000 -0.00016 -0.00016 1.90514 A25 1.98094 -0.00001 0.00000 0.00030 0.00029 1.98124 A26 1.92421 -0.00002 0.00000 -0.00018 -0.00018 1.92403 A27 1.87330 0.00001 0.00000 -0.00019 -0.00019 1.87311 A28 1.92022 0.00004 0.00000 0.00006 0.00006 1.92028 A29 1.90524 -0.00002 0.00000 -0.00001 0.00000 1.90524 A30 1.85500 0.00000 0.00000 -0.00001 -0.00001 1.85499 A31 1.56290 0.00006 0.00000 0.00054 0.00055 1.56345 A32 1.87540 -0.00004 0.00000 -0.00072 -0.00074 1.87466 A33 1.74186 -0.00003 0.00000 -0.00404 -0.00403 1.73782 A34 2.19838 0.00003 0.00000 0.00064 0.00064 2.19902 A35 2.10084 0.00002 0.00000 0.00115 0.00115 2.10199 A36 1.86723 -0.00004 0.00000 0.00020 0.00020 1.86743 A37 1.87526 -0.00001 0.00000 0.00043 0.00042 1.87567 A38 1.56719 -0.00004 0.00000 -0.00206 -0.00205 1.56514 A39 1.73558 0.00004 0.00000 0.00205 0.00205 1.73763 A40 2.19793 0.00005 0.00000 0.00054 0.00054 2.19847 A41 1.86740 -0.00005 0.00000 -0.00011 -0.00011 1.86729 A42 2.10181 0.00001 0.00000 -0.00049 -0.00049 2.10132 A43 2.35276 0.00012 0.00000 0.00124 0.00124 2.35400 A44 1.90319 0.00002 0.00000 0.00004 0.00004 1.90323 A45 2.02723 -0.00014 0.00000 -0.00128 -0.00128 2.02596 A46 2.35380 -0.00002 0.00000 -0.00028 -0.00028 2.35352 A47 1.90333 -0.00003 0.00000 -0.00011 -0.00011 1.90322 A48 2.02606 0.00005 0.00000 0.00039 0.00038 2.02644 A49 1.88345 0.00011 0.00000 0.00000 0.00000 1.88345 D1 -0.60093 0.00005 0.00000 0.00073 0.00073 -0.60020 D2 2.94723 0.00008 0.00000 0.00155 0.00155 2.94878 D3 1.19657 0.00001 0.00000 0.00033 0.00033 1.19690 D4 2.71056 0.00001 0.00000 -0.00072 -0.00072 2.70984 D5 -0.02446 0.00004 0.00000 0.00009 0.00009 -0.02437 D6 -1.77513 -0.00003 0.00000 -0.00112 -0.00113 -1.77625 D7 0.00061 -0.00001 0.00000 -0.00110 -0.00110 -0.00049 D8 -2.97284 -0.00003 0.00000 -0.00124 -0.00124 -2.97407 D9 2.97289 0.00003 0.00000 0.00046 0.00045 2.97334 D10 -0.00055 0.00002 0.00000 0.00031 0.00031 -0.00024 D11 2.73726 0.00005 0.00000 0.00209 0.00208 2.73934 D12 -1.53268 0.00003 0.00000 0.00213 0.00213 -1.53055 D13 0.57399 0.00002 0.00000 0.00199 0.00200 0.57598 D14 -0.79263 0.00001 0.00000 0.00120 0.00120 -0.79143 D15 1.22061 0.00000 0.00000 0.00124 0.00124 1.22185 D16 -2.95590 -0.00001 0.00000 0.00111 0.00111 -2.95479 D17 1.01230 -0.00004 0.00000 0.00073 0.00073 1.01304 D18 3.02554 -0.00006 0.00000 0.00077 0.00078 3.02632 D19 -1.15097 -0.00007 0.00000 0.00064 0.00064 -1.15032 D20 -1.04271 -0.00005 0.00000 0.00680 0.00681 -1.03590 D21 1.18919 -0.00001 0.00000 0.00667 0.00667 1.19586 D22 -2.98480 0.00000 0.00000 0.00597 0.00597 -2.97882 D23 1.06430 0.00003 0.00000 0.00753 0.00753 1.07183 D24 -2.98698 0.00007 0.00000 0.00739 0.00739 -2.97959 D25 -0.87779 0.00008 0.00000 0.00670 0.00670 -0.87109 D26 3.12415 -0.00002 0.00000 0.00709 0.00709 3.13125 D27 -0.92713 0.00002 0.00000 0.00696 0.00696 -0.92017 D28 1.18206 0.00002 0.00000 0.00626 0.00626 1.18833 D29 0.60095 -0.00005 0.00000 -0.00135 -0.00135 0.59959 D30 -2.70947 -0.00004 0.00000 -0.00117 -0.00117 -2.71065 D31 -2.94949 -0.00001 0.00000 0.00065 0.00065 -2.94885 D32 0.02327 0.00000 0.00000 0.00083 0.00083 0.02410 D33 -1.19560 0.00000 0.00000 -0.00035 -0.00034 -1.19594 D34 1.77717 0.00001 0.00000 -0.00017 -0.00017 1.77700 D35 -0.57601 0.00006 0.00000 0.00384 0.00384 -0.57217 D36 -2.73915 0.00003 0.00000 0.00367 0.00368 -2.73548 D37 1.53073 0.00003 0.00000 0.00388 0.00389 1.53462 D38 2.95611 0.00002 0.00000 0.00196 0.00195 2.95806 D39 0.79297 -0.00001 0.00000 0.00179 0.00179 0.79476 D40 -1.22033 -0.00001 0.00000 0.00200 0.00200 -1.21833 D41 1.15147 0.00003 0.00000 0.00161 0.00160 1.15307 D42 -1.01167 0.00001 0.00000 0.00144 0.00144 -1.01023 D43 -3.02497 0.00001 0.00000 0.00165 0.00165 -3.02332 D44 -1.20136 -0.00004 0.00000 0.00646 0.00646 -1.19491 D45 1.02936 0.00000 0.00000 0.00719 0.00719 1.03655 D46 2.97385 -0.00007 0.00000 0.00555 0.00555 2.97940 D47 2.97403 0.00002 0.00000 0.00644 0.00644 2.98047 D48 -1.07843 0.00007 0.00000 0.00717 0.00717 -1.07126 D49 0.86606 0.00000 0.00000 0.00553 0.00553 0.87159 D50 0.91503 0.00000 0.00000 0.00618 0.00618 0.92121 D51 -3.13743 0.00004 0.00000 0.00692 0.00691 -3.13052 D52 -1.19294 -0.00002 0.00000 0.00528 0.00528 -1.18767 D53 0.00122 0.00002 0.00000 -0.00369 -0.00369 -0.00247 D54 2.16653 0.00001 0.00000 -0.00365 -0.00366 2.16287 D55 -2.08742 0.00002 0.00000 -0.00363 -0.00363 -2.09105 D56 -2.16428 0.00002 0.00000 -0.00364 -0.00364 -2.16792 D57 0.00103 0.00001 0.00000 -0.00361 -0.00361 -0.00258 D58 2.03027 0.00002 0.00000 -0.00359 -0.00358 2.02668 D59 2.08949 0.00002 0.00000 -0.00367 -0.00367 2.08582 D60 -2.02838 0.00001 0.00000 -0.00364 -0.00364 -2.03203 D61 0.00085 0.00002 0.00000 -0.00362 -0.00362 -0.00277 D62 0.00784 -0.00008 0.00000 -0.00838 -0.00837 -0.00053 D63 -1.78791 -0.00004 0.00000 -0.00625 -0.00625 -1.79416 D64 1.85809 -0.00006 0.00000 -0.00594 -0.00594 1.85215 D65 1.79823 -0.00002 0.00000 -0.00793 -0.00793 1.79030 D66 0.00248 0.00002 0.00000 -0.00581 -0.00581 -0.00333 D67 -2.63470 -0.00001 0.00000 -0.00550 -0.00550 -2.64020 D68 -1.84946 -0.00001 0.00000 -0.00361 -0.00362 -1.85308 D69 2.63797 0.00003 0.00000 -0.00149 -0.00149 2.63648 D70 0.00078 0.00001 0.00000 -0.00118 -0.00118 -0.00040 D71 1.20212 0.00008 0.00000 0.00377 0.00378 1.20590 D72 -1.94066 0.00003 0.00000 0.00282 0.00283 -1.93783 D73 -0.46074 0.00003 0.00000 0.00531 0.00531 -0.45544 D74 2.67966 -0.00003 0.00000 0.00436 0.00436 2.68402 D75 -3.13018 0.00001 0.00000 0.00144 0.00143 -3.12875 D76 0.01023 -0.00004 0.00000 0.00049 0.00049 0.01071 D77 -1.20616 -0.00002 0.00000 0.00180 0.00179 -1.20436 D78 1.93674 0.00002 0.00000 0.00275 0.00274 1.93948 D79 3.12874 -0.00001 0.00000 0.00056 0.00056 3.12930 D80 -0.01155 0.00003 0.00000 0.00151 0.00151 -0.01004 D81 0.45819 -0.00005 0.00000 0.00050 0.00050 0.45870 D82 -2.68210 -0.00001 0.00000 0.00145 0.00145 -2.68065 D83 0.01795 -0.00006 0.00000 -0.00120 -0.00120 0.01674 D84 -3.12262 -0.00003 0.00000 -0.00045 -0.00046 -3.12307 D85 -0.01746 0.00006 0.00000 0.00046 0.00046 -0.01699 D86 3.12320 0.00002 0.00000 -0.00029 -0.00028 3.12292 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.022912 0.001800 NO RMS Displacement 0.004830 0.001200 NO Predicted change in Energy=-3.150295D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202721 0.698828 -0.763330 2 6 0 -1.299820 1.355663 0.072022 3 6 0 -1.301098 -1.355273 0.073085 4 6 0 -2.203548 -0.697955 -0.762514 5 1 0 -2.780880 1.255016 -1.515157 6 1 0 -2.782522 -1.254413 -1.513521 7 6 0 -0.950239 0.761662 1.392636 8 1 0 0.046439 1.147306 1.740972 9 1 0 -1.709798 1.130729 2.137691 10 6 0 -0.949113 -0.760433 1.392801 11 1 0 0.049036 -1.144544 1.738652 12 1 0 -1.706023 -1.130565 2.140001 13 1 0 -1.138699 -2.441206 -0.023319 14 1 0 -1.135818 2.441278 -0.025408 15 6 0 0.411503 -0.705235 -1.092871 16 1 0 0.085390 -1.347003 -1.914720 17 6 0 0.411594 0.704634 -1.092344 18 1 0 0.088146 1.346619 -1.915183 19 6 0 1.507863 1.139025 -0.184461 20 8 0 1.954425 2.217591 0.171849 21 6 0 1.507960 -1.140630 -0.185843 22 8 0 1.954320 -2.219880 0.168685 23 8 0 2.137971 -0.001116 0.354297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394444 0.000000 3 C 2.394127 2.710937 0.000000 4 C 1.396783 2.393851 1.394529 0.000000 5 H 1.099480 2.173201 3.394978 2.171147 0.000000 6 H 2.171199 3.394827 2.173042 1.099486 2.509430 7 C 2.494162 1.489653 2.519073 2.888933 3.471297 8 H 3.395789 2.154349 3.295543 3.838602 4.313665 9 H 2.974127 2.117939 3.257275 3.463966 3.808669 10 C 2.889615 2.518991 1.489757 2.494573 3.984171 11 H 3.837752 3.293646 2.154387 3.395498 4.934935 12 H 3.467378 3.259274 2.118159 2.976453 4.495163 13 H 3.396994 3.801482 1.102233 2.172380 4.310962 14 H 2.172313 1.102247 3.801423 3.396786 2.516505 15 C 2.985659 2.921114 2.171407 2.635846 3.769910 16 H 3.278197 3.629099 2.423590 2.643498 3.891742 17 C 2.634944 2.169914 2.921430 2.985802 3.267045 18 H 2.644707 2.423947 3.630900 3.280365 2.898228 19 C 3.781176 2.827685 3.765383 4.181293 4.491939 20 O 4.523612 3.367937 4.834619 5.163543 5.118168 21 C 4.181656 3.765847 2.829120 3.782036 5.089237 22 O 5.164155 4.835626 3.369633 4.524517 6.110020 23 O 4.536587 3.706607 3.706753 4.536699 5.409974 6 7 8 9 10 6 H 0.000000 7 C 3.983412 0.000000 8 H 4.935889 1.124023 0.000000 9 H 4.491213 1.126165 1.800563 0.000000 10 C 3.471616 1.522096 2.179866 2.170253 0.000000 11 H 4.313517 2.179885 2.291852 2.903376 1.124035 12 H 3.810828 2.170320 2.901559 2.261298 1.126152 13 H 2.516214 3.506966 4.170694 4.213649 2.205977 14 H 4.310945 2.205991 2.488411 2.593451 3.506726 15 C 3.268079 3.191219 3.405268 4.278694 2.834235 16 H 2.897319 4.056797 4.425740 5.077784 3.514819 17 C 3.770628 2.834249 2.890843 3.887799 3.189653 18 H 3.894540 3.515976 3.661821 4.439032 4.056887 19 C 5.089435 2.944810 2.417255 3.968098 3.483163 20 O 6.110152 3.470897 2.692224 4.297945 4.334730 21 C 4.492651 3.486123 3.329160 4.572947 2.945143 22 O 5.118556 4.338676 4.177324 5.341285 3.472516 23 O 5.410245 3.346195 2.759755 4.389407 3.344419 11 12 13 14 15 11 H 0.000000 12 H 1.800419 0.000000 13 H 2.489295 2.592217 0.000000 14 H 4.168201 4.215707 4.882485 0.000000 15 C 2.888235 3.887967 2.561379 3.665273 0.000000 16 H 3.659159 4.438104 2.504610 4.405896 1.092543 17 C 3.400801 4.277886 3.666406 2.559056 1.409870 18 H 4.422436 5.079370 4.408165 2.503521 2.234024 19 C 3.322834 4.569817 4.455144 2.951306 2.329916 20 O 4.170052 5.336914 5.595525 3.104601 3.538790 21 C 2.414985 3.967283 2.953424 4.454813 1.488114 22 O 2.692815 4.297767 3.106866 5.595803 2.503189 23 O 2.754544 4.386420 4.102829 4.102092 2.360248 16 17 18 19 20 16 H 0.000000 17 C 2.234262 0.000000 18 H 2.693624 1.092625 0.000000 19 C 3.346275 1.488204 2.248130 0.000000 20 O 4.533585 2.503507 2.932114 1.220524 0.000000 21 C 2.248401 2.329970 3.345579 2.279656 3.406600 22 O 2.931789 3.538782 4.532663 3.406799 4.437473 23 O 3.342595 2.360345 3.341963 1.409687 2.233750 21 22 23 21 C 0.000000 22 O 1.220536 0.000000 23 O 1.409666 2.234076 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306902 -0.696471 -0.664261 2 6 0 1.371015 -1.354736 0.132781 3 6 0 1.369755 1.356199 0.135831 4 6 0 2.306411 0.700310 -0.662415 5 1 0 2.916003 -1.251580 -1.392070 6 1 0 2.915270 1.257847 -1.388578 7 6 0 0.966871 -0.762038 1.438324 8 1 0 -0.042935 -1.148829 1.745100 9 1 0 1.695484 -1.130989 2.213724 10 6 0 0.964340 0.760055 1.439529 11 1 0 -0.047541 1.143019 1.744311 12 1 0 1.689540 1.130299 2.217490 13 1 0 1.210461 2.442059 0.033604 14 1 0 1.212156 -2.440422 0.027915 15 6 0 -0.292847 0.705514 -1.100037 16 1 0 0.066200 1.348189 -1.907320 17 6 0 -0.291664 -0.704355 -1.100520 18 1 0 0.065941 -1.345434 -1.909819 19 6 0 -1.423943 -1.140401 -0.238802 20 8 0 -1.883789 -2.219631 0.098071 21 6 0 -1.426078 1.139253 -0.238560 22 8 0 -1.887633 2.217840 0.098081 23 8 0 -2.076723 -0.001226 0.274399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200402 0.8809511 0.6755044 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 470.5669055904 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002010 0.000139 -0.001341 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504193181378E-01 A.U. after 13 cycles NFock= 12 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 0.000024729 -0.000021821 0.000079307 2 6 -0.000100171 0.000055081 -0.000140819 3 6 -0.000182913 0.000125402 -0.000096842 4 6 0.000137829 -0.000127286 0.000145387 5 1 0.000033746 0.000008738 -0.000006596 6 1 0.000024656 0.000005406 -0.000012922 7 6 0.000053793 -0.000053313 0.000049388 8 1 0.000000233 -0.000005212 0.000006044 9 1 0.000006619 0.000004776 0.000007186 10 6 0.000015049 -0.000000998 -0.000033314 11 1 -0.000010673 -0.000000341 0.000019221 12 1 -0.000008191 0.000007585 -0.000003322 13 1 0.000009620 0.000007913 -0.000024479 14 1 -0.000026971 0.000013827 0.000010509 15 6 -0.000068692 -0.000189517 -0.000001059 16 1 0.000032214 -0.000009088 -0.000017054 17 6 0.000083521 0.000202794 -0.000091850 18 1 -0.000050150 0.000013893 0.000041379 19 6 0.000047129 -0.000048528 0.000113431 20 8 -0.000019046 0.000044443 -0.000043521 21 6 -0.000043865 -0.000004198 0.000078628 22 8 0.000028690 0.000010243 -0.000010006 23 8 0.000012845 -0.000039800 -0.000068696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202794 RMS 0.000066988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210531 RMS 0.000027988 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 8 9 10 11 12 16 18 19 23 25 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05400 0.00181 0.00385 0.00804 0.01064 Eigenvalues --- 0.01223 0.01343 0.01477 0.02175 0.02291 Eigenvalues --- 0.02563 0.02786 0.03040 0.03358 0.03618 Eigenvalues --- 0.03808 0.03885 0.03948 0.04098 0.04216 Eigenvalues --- 0.04837 0.05135 0.05284 0.06110 0.06588 Eigenvalues --- 0.06665 0.07139 0.07232 0.08558 0.08749 Eigenvalues --- 0.09088 0.10052 0.10392 0.10739 0.12890 Eigenvalues --- 0.12996 0.14668 0.15991 0.18782 0.28555 Eigenvalues --- 0.28667 0.30112 0.31581 0.32126 0.32207 Eigenvalues --- 0.32243 0.33116 0.33395 0.34546 0.35087 Eigenvalues --- 0.36459 0.36730 0.37123 0.37543 0.38394 Eigenvalues --- 0.40167 0.48292 0.51181 0.60526 0.67881 Eigenvalues --- 1.06181 1.13674 1.15750 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D81 D73 1 -0.54653 -0.54338 -0.16887 0.16773 -0.13114 R7 D29 D67 D82 R1 1 0.13017 0.12754 0.12452 0.12199 0.11960 RFO step: Lambda0=6.078525265D-08 Lambda=-5.75468369D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064196 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63512 -0.00007 0.00000 -0.00003 -0.00003 2.63509 R2 2.63954 0.00003 0.00000 -0.00004 -0.00004 2.63950 R3 2.07772 -0.00001 0.00000 0.00000 0.00000 2.07772 R4 2.81504 0.00007 0.00000 0.00033 0.00033 2.81536 R5 2.08294 0.00001 0.00000 0.00001 0.00001 2.08295 R6 4.10054 0.00001 0.00000 -0.00042 -0.00042 4.10012 R7 2.63528 -0.00021 0.00000 -0.00038 -0.00038 2.63490 R8 2.81523 0.00000 0.00000 -0.00002 -0.00002 2.81521 R9 2.08292 0.00000 0.00000 0.00001 0.00001 2.08293 R10 4.10336 -0.00001 0.00000 -0.00086 -0.00086 4.10251 R11 2.07773 -0.00001 0.00000 0.00000 0.00000 2.07773 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12814 0.00000 0.00000 -0.00002 -0.00002 2.12812 R14 2.87634 -0.00001 0.00000 -0.00004 -0.00004 2.87630 R15 2.12412 0.00000 0.00000 -0.00002 -0.00002 2.12410 R16 2.12812 0.00000 0.00000 0.00002 0.00002 2.12814 R17 2.06461 0.00001 0.00000 0.00003 0.00003 2.06464 R18 2.66427 0.00015 0.00000 0.00011 0.00011 2.66437 R19 2.81213 0.00002 0.00000 0.00006 0.00006 2.81219 R20 2.06476 -0.00001 0.00000 -0.00006 -0.00006 2.06470 R21 2.81230 0.00003 0.00000 0.00022 0.00022 2.81252 R22 2.30646 0.00002 0.00000 0.00002 0.00002 2.30647 R23 2.66392 0.00002 0.00000 -0.00015 -0.00015 2.66378 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66388 0.00000 0.00000 -0.00003 -0.00003 2.66385 A1 2.06130 0.00001 0.00000 0.00016 0.00016 2.06146 A2 2.10812 -0.00003 0.00000 -0.00038 -0.00038 2.10774 A3 2.10128 0.00001 0.00000 0.00014 0.00014 2.10142 A4 2.08886 -0.00003 0.00000 -0.00005 -0.00005 2.08881 A5 2.10287 0.00003 0.00000 0.00005 0.00005 2.10291 A6 1.61872 -0.00002 0.00000 0.00008 0.00008 1.61881 A7 2.02214 0.00001 0.00000 -0.00006 -0.00006 2.02208 A8 1.74262 0.00002 0.00000 -0.00037 -0.00037 1.74225 A9 1.70189 0.00000 0.00000 0.00046 0.00046 1.70234 A10 2.08920 0.00001 0.00000 -0.00008 -0.00008 2.08912 A11 2.10287 -0.00001 0.00000 0.00002 0.00002 2.10289 A12 1.61836 -0.00001 0.00000 -0.00001 -0.00001 1.61835 A13 2.02200 0.00000 0.00000 0.00002 0.00002 2.02202 A14 1.74141 0.00002 0.00000 0.00035 0.00035 1.74177 A15 1.70295 -0.00002 0.00000 -0.00021 -0.00021 1.70274 A16 2.06159 0.00003 0.00000 -0.00007 -0.00007 2.06152 A17 2.10136 -0.00001 0.00000 -0.00007 -0.00007 2.10130 A18 2.10773 -0.00002 0.00000 0.00013 0.00013 2.10786 A19 1.92411 0.00001 0.00000 0.00001 0.00001 1.92412 A20 1.87293 0.00001 0.00000 0.00010 0.00010 1.87303 A21 1.98125 -0.00002 0.00000 -0.00004 -0.00004 1.98121 A22 1.85520 -0.00001 0.00000 -0.00013 -0.00013 1.85507 A23 1.92027 0.00001 0.00000 -0.00004 -0.00004 1.92023 A24 1.90514 -0.00001 0.00000 0.00010 0.00010 1.90524 A25 1.98124 0.00001 0.00000 0.00001 0.00000 1.98124 A26 1.92403 0.00001 0.00000 0.00006 0.00006 1.92409 A27 1.87311 -0.00001 0.00000 -0.00009 -0.00009 1.87303 A28 1.92028 0.00000 0.00000 -0.00002 -0.00002 1.92027 A29 1.90524 -0.00001 0.00000 -0.00004 -0.00004 1.90520 A30 1.85499 0.00000 0.00000 0.00008 0.00008 1.85507 A31 1.56345 0.00000 0.00000 0.00006 0.00006 1.56351 A32 1.87466 -0.00001 0.00000 0.00023 0.00023 1.87489 A33 1.73782 0.00003 0.00000 0.00017 0.00017 1.73800 A34 2.19902 0.00001 0.00000 -0.00017 -0.00017 2.19884 A35 2.10199 0.00000 0.00000 -0.00007 -0.00007 2.10192 A36 1.86743 -0.00002 0.00000 0.00001 0.00001 1.86745 A37 1.87567 -0.00002 0.00000 -0.00016 -0.00016 1.87551 A38 1.56514 -0.00002 0.00000 0.00012 0.00012 1.56525 A39 1.73763 0.00003 0.00000 0.00046 0.00046 1.73809 A40 2.19847 0.00001 0.00000 -0.00004 -0.00004 2.19843 A41 1.86729 -0.00002 0.00000 -0.00013 -0.00013 1.86716 A42 2.10132 0.00001 0.00000 -0.00003 -0.00003 2.10129 A43 2.35400 -0.00006 0.00000 -0.00044 -0.00044 2.35356 A44 1.90323 -0.00001 0.00000 0.00007 0.00007 1.90330 A45 2.02596 0.00007 0.00000 0.00036 0.00036 2.02632 A46 2.35352 0.00002 0.00000 0.00013 0.00013 2.35365 A47 1.90322 0.00000 0.00000 0.00003 0.00003 1.90325 A48 2.02644 -0.00002 0.00000 -0.00015 -0.00015 2.02629 A49 1.88345 0.00004 0.00000 0.00002 0.00002 1.88347 D1 -0.60020 0.00001 0.00000 -0.00002 -0.00002 -0.60022 D2 2.94878 0.00001 0.00000 0.00018 0.00018 2.94896 D3 1.19690 0.00002 0.00000 -0.00041 -0.00041 1.19649 D4 2.70984 0.00002 0.00000 0.00053 0.00053 2.71036 D5 -0.02437 0.00001 0.00000 0.00073 0.00073 -0.02364 D6 -1.77625 0.00002 0.00000 0.00014 0.00014 -1.77611 D7 -0.00049 0.00001 0.00000 0.00058 0.00058 0.00009 D8 -2.97407 0.00001 0.00000 0.00058 0.00058 -2.97349 D9 2.97334 0.00000 0.00000 -0.00001 -0.00001 2.97333 D10 -0.00024 0.00000 0.00000 -0.00001 -0.00001 -0.00025 D11 2.73934 -0.00002 0.00000 -0.00130 -0.00130 2.73804 D12 -1.53055 -0.00002 0.00000 -0.00140 -0.00140 -1.53195 D13 0.57598 -0.00003 0.00000 -0.00123 -0.00123 0.57476 D14 -0.79143 -0.00001 0.00000 -0.00147 -0.00147 -0.79290 D15 1.22185 -0.00001 0.00000 -0.00157 -0.00157 1.22029 D16 -2.95479 -0.00002 0.00000 -0.00140 -0.00140 -2.95619 D17 1.01304 0.00000 0.00000 -0.00116 -0.00116 1.01187 D18 3.02632 0.00000 0.00000 -0.00126 -0.00126 3.02506 D19 -1.15032 -0.00001 0.00000 -0.00109 -0.00109 -1.15142 D20 -1.03590 0.00003 0.00000 0.00006 0.00006 -1.03584 D21 1.19586 0.00003 0.00000 0.00003 0.00003 1.19589 D22 -2.97882 0.00004 0.00000 0.00006 0.00006 -2.97876 D23 1.07183 0.00000 0.00000 -0.00003 -0.00003 1.07180 D24 -2.97959 0.00000 0.00000 -0.00007 -0.00007 -2.97966 D25 -0.87109 0.00001 0.00000 -0.00003 -0.00003 -0.87112 D26 3.13125 0.00001 0.00000 -0.00006 -0.00006 3.13119 D27 -0.92017 0.00001 0.00000 -0.00010 -0.00010 -0.92027 D28 1.18833 0.00002 0.00000 -0.00006 -0.00006 1.18827 D29 0.59959 -0.00001 0.00000 0.00013 0.00013 0.59972 D30 -2.71065 -0.00001 0.00000 0.00011 0.00011 -2.71054 D31 -2.94885 0.00000 0.00000 -0.00001 -0.00001 -2.94885 D32 0.02410 0.00000 0.00000 -0.00003 -0.00003 0.02407 D33 -1.19594 -0.00003 0.00000 -0.00026 -0.00026 -1.19620 D34 1.77700 -0.00003 0.00000 -0.00028 -0.00028 1.77672 D35 -0.57217 0.00001 0.00000 -0.00133 -0.00133 -0.57350 D36 -2.73548 0.00000 0.00000 -0.00136 -0.00136 -2.73683 D37 1.53462 0.00000 0.00000 -0.00143 -0.00143 1.53319 D38 2.95806 0.00000 0.00000 -0.00120 -0.00120 2.95687 D39 0.79476 -0.00001 0.00000 -0.00123 -0.00123 0.79353 D40 -1.21833 -0.00001 0.00000 -0.00130 -0.00130 -1.21964 D41 1.15307 0.00001 0.00000 -0.00115 -0.00115 1.15192 D42 -1.01023 0.00000 0.00000 -0.00118 -0.00118 -1.01141 D43 -3.02332 0.00000 0.00000 -0.00126 -0.00126 -3.02458 D44 -1.19491 0.00000 0.00000 0.00002 0.00002 -1.19488 D45 1.03655 0.00000 0.00000 -0.00009 -0.00009 1.03646 D46 2.97940 0.00000 0.00000 0.00007 0.00007 2.97947 D47 2.98047 -0.00001 0.00000 0.00006 0.00006 2.98053 D48 -1.07126 0.00000 0.00000 -0.00005 -0.00005 -1.07131 D49 0.87159 -0.00001 0.00000 0.00010 0.00010 0.87170 D50 0.92121 -0.00001 0.00000 0.00001 0.00001 0.92122 D51 -3.13052 -0.00001 0.00000 -0.00010 -0.00010 -3.13062 D52 -1.18767 -0.00001 0.00000 0.00006 0.00006 -1.18761 D53 -0.00247 0.00000 0.00000 0.00167 0.00167 -0.00080 D54 2.16287 0.00002 0.00000 0.00174 0.00174 2.16461 D55 -2.09105 0.00001 0.00000 0.00180 0.00180 -2.08925 D56 -2.16792 -0.00001 0.00000 0.00171 0.00171 -2.16620 D57 -0.00258 0.00000 0.00000 0.00178 0.00178 -0.00079 D58 2.02668 0.00000 0.00000 0.00185 0.00185 2.02853 D59 2.08582 -0.00001 0.00000 0.00184 0.00184 2.08766 D60 -2.03203 0.00001 0.00000 0.00191 0.00191 -2.03012 D61 -0.00277 0.00000 0.00000 0.00197 0.00197 -0.00080 D62 -0.00053 0.00000 0.00000 0.00020 0.00020 -0.00033 D63 -1.79416 0.00004 0.00000 0.00019 0.00019 -1.79397 D64 1.85215 0.00002 0.00000 0.00060 0.00060 1.85275 D65 1.79030 -0.00001 0.00000 0.00038 0.00038 1.79068 D66 -0.00333 0.00003 0.00000 0.00037 0.00037 -0.00295 D67 -2.64020 0.00001 0.00000 0.00078 0.00078 -2.63942 D68 -1.85308 -0.00002 0.00000 -0.00010 -0.00010 -1.85318 D69 2.63648 0.00002 0.00000 -0.00010 -0.00010 2.63637 D70 -0.00040 0.00000 0.00000 0.00030 0.00030 -0.00009 D71 1.20590 0.00002 0.00000 -0.00074 -0.00074 1.20516 D72 -1.93783 -0.00001 0.00000 -0.00071 -0.00071 -1.93854 D73 -0.45544 0.00000 0.00000 -0.00090 -0.00090 -0.45633 D74 2.68402 -0.00003 0.00000 -0.00087 -0.00087 2.68316 D75 -3.12875 0.00001 0.00000 -0.00041 -0.00041 -3.12916 D76 0.01071 -0.00002 0.00000 -0.00038 -0.00038 0.01033 D77 -1.20436 -0.00002 0.00000 -0.00002 -0.00002 -1.20438 D78 1.93948 0.00000 0.00000 -0.00016 -0.00016 1.93932 D79 3.12930 0.00000 0.00000 0.00001 0.00001 3.12931 D80 -0.01004 0.00001 0.00000 -0.00013 -0.00013 -0.01017 D81 0.45870 -0.00002 0.00000 0.00039 0.00039 0.45909 D82 -2.68065 0.00000 0.00000 0.00025 0.00025 -2.68040 D83 0.01674 -0.00002 0.00000 -0.00011 -0.00011 0.01663 D84 -3.12307 -0.00001 0.00000 -0.00022 -0.00022 -3.12330 D85 -0.01699 0.00003 0.00000 0.00030 0.00030 -0.01669 D86 3.12292 0.00000 0.00000 0.00033 0.00033 3.12324 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003190 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-2.573393D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202841 0.698570 -0.763093 2 6 0 -1.299932 1.355609 0.072063 3 6 0 -1.300993 -1.355323 0.072908 4 6 0 -2.203303 -0.698194 -0.762656 5 1 0 -2.780894 1.254939 -1.514869 6 1 0 -2.781958 -1.254539 -1.513996 7 6 0 -0.949724 0.761414 1.392618 8 1 0 0.047541 1.146290 1.740114 9 1 0 -1.708266 1.131201 2.138335 10 6 0 -0.949741 -0.760658 1.392884 11 1 0 0.047784 -1.145476 1.739720 12 1 0 -1.707711 -1.130131 2.139349 13 1 0 -1.138223 -2.441192 -0.023677 14 1 0 -1.136468 2.441333 -0.025094 15 6 0 0.411292 -0.705077 -1.092552 16 1 0 0.085420 -1.346823 -1.914536 17 6 0 0.411357 0.704848 -1.092224 18 1 0 0.087867 1.346656 -1.915141 19 6 0 1.508149 1.139239 -0.184784 20 8 0 1.954592 2.218048 0.170971 21 6 0 1.507902 -1.140353 -0.185604 22 8 0 1.954195 -2.219487 0.169366 23 8 0 2.138325 -0.000795 0.353917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394429 0.000000 3 C 2.393888 2.710932 0.000000 4 C 1.396764 2.393938 1.394327 0.000000 5 H 1.099481 2.172956 3.394792 2.171213 0.000000 6 H 2.171143 3.394828 2.172942 1.099487 2.509478 7 C 2.494262 1.489825 2.519047 2.889138 3.471344 8 H 3.395691 2.154505 3.294873 3.838265 4.313556 9 H 2.974905 2.118154 3.258014 3.465183 3.809428 10 C 2.889264 2.519085 1.489745 2.494328 3.983815 11 H 3.837954 3.294366 2.154413 3.395488 4.935156 12 H 3.466046 3.258659 2.118090 2.975536 4.493728 13 H 3.396800 3.801448 1.102240 2.172217 4.310847 14 H 2.172330 1.102250 3.801482 3.396875 2.516167 15 C 2.985374 2.920794 2.170953 2.635334 3.769624 16 H 3.278047 3.628900 2.423252 2.643067 3.891614 17 C 2.634843 2.169692 2.921298 2.985564 3.266756 18 H 2.644726 2.423849 3.630698 3.280106 2.898003 19 C 3.781544 2.828092 3.765704 4.181504 4.492038 20 O 4.523886 3.368310 4.835022 5.163741 5.118053 21 C 4.181476 3.765653 2.828946 3.781737 5.089022 22 O 5.163864 4.835299 3.369323 4.524134 6.109775 23 O 4.536799 3.706869 3.707104 4.536831 5.409986 6 7 8 9 10 6 H 0.000000 7 C 3.983660 0.000000 8 H 4.935512 1.124020 0.000000 9 H 4.492670 1.126153 1.800462 0.000000 10 C 3.471439 1.522072 2.179815 2.170297 0.000000 11 H 4.313467 2.179847 2.291767 2.902734 1.124027 12 H 3.810041 2.170275 2.902136 2.261332 1.126161 13 H 2.516160 3.506865 4.169775 4.214407 2.205983 14 H 4.310908 2.206107 2.488970 2.593034 3.506890 15 C 3.267471 3.190459 3.403509 4.278209 2.834236 16 H 2.896689 4.056286 4.424197 5.077763 3.514851 17 C 3.770192 2.833758 2.889529 3.887298 3.189994 18 H 3.893974 3.515733 3.660965 4.438827 4.057146 19 C 5.089401 2.944841 2.416332 3.967653 3.484231 20 O 6.110064 3.471205 2.692159 4.297475 4.336002 21 C 4.492278 3.485316 3.327128 4.572131 2.945471 22 O 5.118201 4.337611 4.175050 5.340184 3.472466 23 O 5.410190 3.346029 2.758392 4.388829 3.345593 11 12 13 14 15 11 H 0.000000 12 H 1.800473 0.000000 13 H 2.488987 2.592658 0.000000 14 H 4.169199 4.215031 4.882525 0.000000 15 C 2.889266 3.887934 2.560778 3.665368 0.000000 16 H 3.659993 4.438047 2.504056 4.406033 1.092560 17 C 3.402322 4.277928 3.666137 2.559279 1.409925 18 H 4.423838 5.079121 4.407803 2.503915 2.234025 19 C 3.325102 4.570929 4.455191 2.952109 2.329945 20 O 4.172552 5.338285 5.595705 3.105311 3.538775 21 C 2.416370 3.968082 2.953029 4.454989 1.488145 22 O 2.693309 4.298498 3.106360 5.595825 2.503283 23 O 2.757010 4.388070 4.102911 4.102671 2.360282 16 17 18 19 20 16 H 0.000000 17 C 2.234231 0.000000 18 H 2.693480 1.092591 0.000000 19 C 3.346148 1.488320 2.248191 0.000000 20 O 4.533371 2.503400 2.931869 1.220534 0.000000 21 C 2.248398 2.330051 3.345596 2.279592 3.406690 22 O 2.931981 3.538883 4.532740 3.406673 4.437536 23 O 3.342468 2.360440 3.341950 1.409609 2.233941 21 22 23 21 C 0.000000 22 O 1.220537 0.000000 23 O 1.409648 2.233955 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306625 -0.697624 -0.663839 2 6 0 1.370428 -1.355281 0.133315 3 6 0 1.370403 1.355650 0.135070 4 6 0 2.306527 0.699140 -0.662936 5 1 0 2.915286 -1.253525 -1.391413 6 1 0 2.915340 1.255953 -1.389695 7 6 0 0.966043 -0.761660 1.438560 8 1 0 -0.044505 -1.147027 1.744676 9 1 0 1.693457 -1.131413 2.214687 10 6 0 0.965458 0.760412 1.439313 11 1 0 -0.045621 1.144740 1.745005 12 1 0 1.691983 1.129918 2.216400 13 1 0 1.211316 2.441490 0.032227 14 1 0 1.211515 -2.441034 0.029178 15 6 0 -0.292313 0.705154 -1.099949 16 1 0 0.066799 1.347297 -1.907649 17 6 0 -0.291844 -0.704771 -1.100075 18 1 0 0.065424 -1.346182 -1.909215 19 6 0 -1.424816 -1.139877 -0.238591 20 8 0 -1.885077 -2.218973 0.098181 21 6 0 -1.425420 1.139715 -0.238672 22 8 0 -1.886336 2.218563 0.098012 23 8 0 -2.077030 -0.000260 0.274135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200758 0.8809395 0.6754818 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 470.5671244416 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000148 -0.000009 0.000238 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) = -0.504196022931E-01 A.U. after 11 cycles NFock= 10 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 0.000002405 -0.000002247 -0.000001711 2 6 0.000008674 -0.000014745 0.000015377 3 6 0.000022365 -0.000023777 0.000025314 4 6 -0.000054858 0.000043247 -0.000008546 5 1 0.000002242 -0.000008824 -0.000009372 6 1 0.000015518 0.000000615 -0.000011605 7 6 0.000022259 0.000013795 -0.000029415 8 1 -0.000002652 0.000004038 0.000002610 9 1 -0.000003201 -0.000002486 -0.000002408 10 6 0.000017270 0.000004500 -0.000002046 11 1 -0.000002778 -0.000001837 0.000005221 12 1 -0.000000550 0.000002500 0.000000207 13 1 0.000003193 -0.000003205 -0.000010951 14 1 -0.000016615 0.000001273 0.000005111 15 6 -0.000063834 -0.000229554 0.000016146 16 1 0.000042475 -0.000010863 -0.000017244 17 6 0.000116735 0.000199548 -0.000012649 18 1 -0.000046971 0.000027765 0.000023093 19 6 -0.000057933 0.000012667 0.000043843 20 8 0.000011684 -0.000000996 -0.000026558 21 6 -0.000058224 -0.000019000 0.000062385 22 8 0.000013310 0.000002635 -0.000022960 23 8 0.000029485 0.000004952 -0.000043842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229554 RMS 0.000045681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184243 RMS 0.000018772 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 8 9 10 11 12 16 18 19 23 25 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05491 0.00095 0.00418 0.00815 0.01098 Eigenvalues --- 0.01235 0.01333 0.01495 0.02122 0.02322 Eigenvalues --- 0.02563 0.02794 0.03038 0.03359 0.03645 Eigenvalues --- 0.03814 0.03883 0.03943 0.04118 0.04216 Eigenvalues --- 0.04852 0.05141 0.05400 0.06137 0.06597 Eigenvalues --- 0.06699 0.07182 0.07319 0.08588 0.08748 Eigenvalues --- 0.09162 0.10096 0.10397 0.10759 0.12894 Eigenvalues --- 0.12982 0.14705 0.16044 0.18780 0.28524 Eigenvalues --- 0.28659 0.30178 0.31553 0.32126 0.32204 Eigenvalues --- 0.32243 0.33125 0.33400 0.34623 0.35094 Eigenvalues --- 0.36462 0.36735 0.37135 0.37554 0.38420 Eigenvalues --- 0.40195 0.48547 0.51151 0.60431 0.67808 Eigenvalues --- 1.04360 1.13675 1.15555 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D81 D73 1 -0.54796 -0.54711 -0.16722 0.16617 -0.13328 D67 R7 D29 D82 R18 1 0.13026 0.12948 0.12434 0.12306 0.12261 RFO step: Lambda0=1.404899816D-08 Lambda=-2.64151551D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128894 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63509 0.00002 0.00000 -0.00003 -0.00003 2.63506 R2 2.63950 0.00000 0.00000 0.00001 0.00001 2.63951 R3 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R4 2.81536 -0.00002 0.00000 -0.00025 -0.00025 2.81511 R5 2.08295 0.00000 0.00000 0.00003 0.00003 2.08298 R6 4.10012 -0.00001 0.00000 0.00062 0.00062 4.10074 R7 2.63490 0.00005 0.00000 0.00015 0.00015 2.63505 R8 2.81521 0.00001 0.00000 0.00002 0.00002 2.81523 R9 2.08293 0.00000 0.00000 -0.00001 -0.00001 2.08292 R10 4.10251 -0.00003 0.00000 0.00003 0.00003 4.10254 R11 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 R12 2.12409 0.00000 0.00000 0.00003 0.00003 2.12412 R13 2.12812 0.00000 0.00000 -0.00001 -0.00001 2.12812 R14 2.87630 0.00001 0.00000 0.00003 0.00003 2.87633 R15 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R16 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R17 2.06464 0.00001 0.00000 0.00000 0.00000 2.06464 R18 2.66437 0.00018 0.00000 0.00009 0.00009 2.66446 R19 2.81219 -0.00002 0.00000 0.00003 0.00003 2.81222 R20 2.06470 0.00001 0.00000 0.00002 0.00002 2.06472 R21 2.81252 -0.00003 0.00000 -0.00026 -0.00026 2.81226 R22 2.30647 0.00000 0.00000 -0.00001 -0.00001 2.30646 R23 2.66378 0.00002 0.00000 0.00011 0.00011 2.66389 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66385 0.00003 0.00000 0.00001 0.00001 2.66386 A1 2.06146 0.00001 0.00000 -0.00004 -0.00004 2.06143 A2 2.10774 0.00001 0.00000 0.00024 0.00024 2.10798 A3 2.10142 -0.00001 0.00000 -0.00017 -0.00017 2.10124 A4 2.08881 0.00000 0.00000 0.00045 0.00045 2.08926 A5 2.10291 0.00000 0.00000 -0.00024 -0.00024 2.10267 A6 1.61881 0.00001 0.00000 -0.00032 -0.00032 1.61849 A7 2.02208 0.00000 0.00000 -0.00013 -0.00013 2.02195 A8 1.74225 0.00000 0.00000 -0.00023 -0.00023 1.74203 A9 1.70234 0.00000 0.00000 0.00037 0.00037 1.70272 A10 2.08912 -0.00001 0.00000 -0.00021 -0.00021 2.08891 A11 2.10289 0.00001 0.00000 0.00002 0.00002 2.10291 A12 1.61835 0.00000 0.00000 0.00020 0.00020 1.61855 A13 2.02202 0.00001 0.00000 0.00016 0.00016 2.02217 A14 1.74177 0.00000 0.00000 0.00007 0.00007 1.74183 A15 1.70274 -0.00001 0.00000 -0.00018 -0.00018 1.70256 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10130 0.00000 0.00000 0.00011 0.00011 2.10140 A18 2.10786 0.00000 0.00000 -0.00014 -0.00014 2.10772 A19 1.92412 0.00000 0.00000 -0.00008 -0.00008 1.92405 A20 1.87303 -0.00001 0.00000 0.00016 0.00016 1.87319 A21 1.98121 0.00001 0.00000 0.00005 0.00005 1.98126 A22 1.85507 0.00000 0.00000 -0.00010 -0.00010 1.85497 A23 1.92023 0.00000 0.00000 -0.00006 -0.00006 1.92017 A24 1.90524 -0.00001 0.00000 0.00003 0.00003 1.90527 A25 1.98124 0.00000 0.00000 -0.00003 -0.00003 1.98121 A26 1.92409 0.00000 0.00000 0.00004 0.00004 1.92413 A27 1.87303 0.00000 0.00000 -0.00010 -0.00010 1.87292 A28 1.92027 0.00001 0.00000 0.00005 0.00005 1.92032 A29 1.90520 -0.00001 0.00000 -0.00002 -0.00002 1.90517 A30 1.85507 0.00000 0.00000 0.00007 0.00007 1.85513 A31 1.56351 0.00001 0.00000 -0.00013 -0.00013 1.56338 A32 1.87489 -0.00001 0.00000 0.00022 0.00022 1.87511 A33 1.73800 0.00002 0.00000 0.00036 0.00036 1.73835 A34 2.19884 0.00001 0.00000 0.00003 0.00003 2.19887 A35 2.10192 0.00000 0.00000 -0.00009 -0.00009 2.10183 A36 1.86745 -0.00002 0.00000 -0.00014 -0.00014 1.86731 A37 1.87551 -0.00002 0.00000 -0.00029 -0.00029 1.87522 A38 1.56525 -0.00001 0.00000 -0.00010 -0.00010 1.56515 A39 1.73809 0.00002 0.00000 -0.00043 -0.00043 1.73767 A40 2.19843 0.00001 0.00000 0.00006 0.00006 2.19849 A41 1.86716 -0.00001 0.00000 0.00017 0.00017 1.86733 A42 2.10129 0.00000 0.00000 0.00018 0.00018 2.10147 A43 2.35356 0.00000 0.00000 0.00018 0.00018 2.35375 A44 1.90330 -0.00001 0.00000 -0.00006 -0.00006 1.90324 A45 2.02632 0.00001 0.00000 -0.00012 -0.00012 2.02620 A46 2.35365 0.00000 0.00000 -0.00009 -0.00009 2.35356 A47 1.90325 -0.00001 0.00000 0.00003 0.00003 1.90328 A48 2.02629 0.00001 0.00000 0.00006 0.00006 2.02635 A49 1.88347 0.00004 0.00000 0.00000 0.00000 1.88347 D1 -0.60022 0.00001 0.00000 0.00052 0.00052 -0.59970 D2 2.94896 0.00002 0.00000 0.00035 0.00035 2.94931 D3 1.19649 0.00002 0.00000 0.00014 0.00014 1.19663 D4 2.71036 0.00001 0.00000 0.00036 0.00036 2.71072 D5 -0.02364 0.00001 0.00000 0.00018 0.00018 -0.02346 D6 -1.77611 0.00001 0.00000 -0.00002 -0.00002 -1.77613 D7 0.00009 0.00000 0.00000 0.00026 0.00026 0.00035 D8 -2.97349 0.00000 0.00000 0.00043 0.00043 -2.97306 D9 2.97333 0.00000 0.00000 0.00046 0.00046 2.97379 D10 -0.00025 0.00001 0.00000 0.00063 0.00063 0.00038 D11 2.73804 0.00000 0.00000 -0.00192 -0.00192 2.73612 D12 -1.53195 0.00000 0.00000 -0.00200 -0.00200 -1.53395 D13 0.57476 -0.00001 0.00000 -0.00182 -0.00182 0.57294 D14 -0.79290 0.00000 0.00000 -0.00179 -0.00179 -0.79469 D15 1.22029 0.00000 0.00000 -0.00186 -0.00186 1.21842 D16 -2.95619 -0.00001 0.00000 -0.00168 -0.00168 -2.95787 D17 1.01187 0.00000 0.00000 -0.00152 -0.00152 1.01035 D18 3.02506 0.00000 0.00000 -0.00160 -0.00160 3.02346 D19 -1.15142 -0.00001 0.00000 -0.00142 -0.00142 -1.15283 D20 -1.03584 0.00000 0.00000 -0.00149 -0.00149 -1.03733 D21 1.19589 0.00001 0.00000 -0.00154 -0.00154 1.19435 D22 -2.97876 0.00001 0.00000 -0.00142 -0.00142 -2.98018 D23 1.07180 0.00000 0.00000 -0.00114 -0.00114 1.07066 D24 -2.97966 0.00001 0.00000 -0.00119 -0.00119 -2.98085 D25 -0.87112 0.00001 0.00000 -0.00107 -0.00107 -0.87219 D26 3.13119 0.00000 0.00000 -0.00124 -0.00124 3.12995 D27 -0.92027 0.00001 0.00000 -0.00129 -0.00129 -0.92156 D28 1.18827 0.00001 0.00000 -0.00116 -0.00116 1.18710 D29 0.59972 -0.00001 0.00000 0.00013 0.00013 0.59985 D30 -2.71054 -0.00001 0.00000 -0.00002 -0.00002 -2.71056 D31 -2.94885 0.00000 0.00000 0.00006 0.00006 -2.94880 D32 0.02407 0.00000 0.00000 -0.00009 -0.00009 0.02398 D33 -1.19620 -0.00001 0.00000 -0.00003 -0.00003 -1.19623 D34 1.77672 -0.00002 0.00000 -0.00017 -0.00017 1.77655 D35 -0.57350 0.00001 0.00000 -0.00146 -0.00146 -0.57496 D36 -2.73683 0.00000 0.00000 -0.00154 -0.00154 -2.73837 D37 1.53319 0.00000 0.00000 -0.00158 -0.00158 1.53160 D38 2.95687 0.00000 0.00000 -0.00137 -0.00137 2.95550 D39 0.79353 -0.00001 0.00000 -0.00144 -0.00144 0.79209 D40 -1.21964 -0.00001 0.00000 -0.00149 -0.00149 -1.22112 D41 1.15192 0.00001 0.00000 -0.00125 -0.00125 1.15068 D42 -1.01141 0.00000 0.00000 -0.00132 -0.00132 -1.01273 D43 -3.02458 0.00001 0.00000 -0.00137 -0.00137 -3.02595 D44 -1.19488 -0.00001 0.00000 -0.00141 -0.00141 -1.19630 D45 1.03646 0.00000 0.00000 -0.00139 -0.00139 1.03508 D46 2.97947 -0.00002 0.00000 -0.00133 -0.00133 2.97814 D47 2.98053 0.00000 0.00000 -0.00125 -0.00125 2.97928 D48 -1.07131 0.00001 0.00000 -0.00122 -0.00122 -1.07253 D49 0.87170 0.00000 0.00000 -0.00117 -0.00117 0.87053 D50 0.92122 -0.00001 0.00000 -0.00138 -0.00138 0.91984 D51 -3.13062 0.00000 0.00000 -0.00135 -0.00135 -3.13197 D52 -1.18761 -0.00001 0.00000 -0.00130 -0.00130 -1.18890 D53 -0.00080 0.00000 0.00000 0.00221 0.00221 0.00141 D54 2.16461 0.00001 0.00000 0.00228 0.00228 2.16689 D55 -2.08925 0.00001 0.00000 0.00237 0.00237 -2.08688 D56 -2.16620 -0.00001 0.00000 0.00232 0.00232 -2.16388 D57 -0.00079 0.00000 0.00000 0.00239 0.00239 0.00160 D58 2.02853 0.00000 0.00000 0.00249 0.00249 2.03102 D59 2.08766 0.00000 0.00000 0.00247 0.00247 2.09012 D60 -2.03012 0.00000 0.00000 0.00254 0.00254 -2.02758 D61 -0.00080 0.00000 0.00000 0.00263 0.00263 0.00183 D62 -0.00033 -0.00001 0.00000 0.00161 0.00161 0.00127 D63 -1.79397 0.00002 0.00000 0.00195 0.00195 -1.79202 D64 1.85275 0.00001 0.00000 0.00108 0.00108 1.85383 D65 1.79068 0.00000 0.00000 0.00163 0.00163 1.79230 D66 -0.00295 0.00003 0.00000 0.00197 0.00197 -0.00098 D67 -2.63942 0.00001 0.00000 0.00109 0.00109 -2.63833 D68 -1.85318 -0.00001 0.00000 0.00117 0.00117 -1.85200 D69 2.63637 0.00001 0.00000 0.00152 0.00152 2.63789 D70 -0.00009 0.00000 0.00000 0.00064 0.00064 0.00055 D71 1.20516 0.00003 0.00000 -0.00070 -0.00070 1.20446 D72 -1.93854 0.00000 0.00000 -0.00091 -0.00091 -1.93945 D73 -0.45633 0.00000 0.00000 -0.00074 -0.00074 -0.45707 D74 2.68316 -0.00002 0.00000 -0.00096 -0.00096 2.68220 D75 -3.12916 0.00001 0.00000 -0.00036 -0.00036 -3.12952 D76 0.01033 -0.00002 0.00000 -0.00058 -0.00058 0.00975 D77 -1.20438 -0.00002 0.00000 -0.00118 -0.00118 -1.20556 D78 1.93932 0.00000 0.00000 -0.00095 -0.00095 1.93837 D79 3.12931 -0.00001 0.00000 -0.00074 -0.00074 3.12857 D80 -0.01017 0.00001 0.00000 -0.00051 -0.00051 -0.01068 D81 0.45909 -0.00002 0.00000 -0.00151 -0.00151 0.45757 D82 -2.68040 0.00000 0.00000 -0.00129 -0.00129 -2.68168 D83 0.01663 -0.00002 0.00000 0.00015 0.00015 0.01678 D84 -3.12330 -0.00001 0.00000 0.00033 0.00033 -3.12297 D85 -0.01669 0.00002 0.00000 0.00025 0.00025 -0.01644 D86 3.12324 0.00000 0.00000 0.00008 0.00008 3.12332 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004969 0.001800 NO RMS Displacement 0.001289 0.001200 NO Predicted change in Energy=-1.250558D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202757 0.698908 -0.762806 2 6 0 -1.299740 1.355336 0.072691 3 6 0 -1.301372 -1.355589 0.072426 4 6 0 -2.203421 -0.697862 -0.763081 5 1 0 -2.780946 1.255584 -1.514261 6 1 0 -2.781796 -1.253841 -1.514901 7 6 0 -0.948746 0.760602 1.392645 8 1 0 0.049501 1.144130 1.738869 9 1 0 -1.705722 1.131335 2.139478 10 6 0 -0.950692 -0.761487 1.392818 11 1 0 0.045945 -1.147640 1.740699 12 1 0 -1.710016 -1.130019 2.138378 13 1 0 -1.138682 -2.441416 -0.024692 14 1 0 -1.136503 2.441161 -0.023866 15 6 0 0.411583 -0.705250 -1.092032 16 1 0 0.086595 -1.347716 -1.913803 17 6 0 0.411241 0.704722 -1.092740 18 1 0 0.086646 1.345889 -1.915737 19 6 0 1.507978 1.140297 -0.186025 20 8 0 1.954616 2.219476 0.168342 21 6 0 1.508023 -1.139347 -0.184286 22 8 0 1.954329 -2.218065 0.171923 23 8 0 2.138305 0.000891 0.353979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394414 0.000000 3 C 2.393965 2.710926 0.000000 4 C 1.396771 2.393904 1.394407 0.000000 5 H 1.099489 2.173094 3.394840 2.171119 0.000000 6 H 2.171213 3.394811 2.172928 1.099483 2.509425 7 C 2.494457 1.489692 2.519045 2.889374 3.471609 8 H 3.395477 2.154346 3.294007 3.837753 4.313549 9 H 2.976119 2.118160 3.258987 3.466773 3.810689 10 C 2.889141 2.519029 1.489754 2.494249 3.983655 11 H 3.838481 3.295149 2.154447 3.395712 4.935743 12 H 3.464771 3.257665 2.118025 2.974672 4.492189 13 H 3.396867 3.801414 1.102234 2.172295 4.310876 14 H 2.172182 1.102264 3.801548 3.396796 2.516161 15 C 2.985770 2.920825 2.170971 2.635623 3.770330 16 H 3.279420 3.629680 2.423143 2.643983 3.893533 17 C 2.634743 2.170019 2.921563 2.985360 3.266678 18 H 2.643709 2.424047 3.630065 3.278711 2.896968 19 C 3.781144 2.827801 3.766788 4.181664 4.491367 20 O 4.523595 3.368489 4.836501 5.164076 5.117205 21 C 4.181357 3.764706 2.829374 3.782159 5.089183 22 O 5.163701 4.834046 3.369473 4.524614 6.110015 23 O 4.536436 3.705914 3.708192 4.537253 5.409585 6 7 8 9 10 6 H 0.000000 7 C 3.983952 0.000000 8 H 4.934929 1.124038 0.000000 9 H 4.494607 1.126150 1.800405 0.000000 10 C 3.471338 1.522090 2.179797 2.170333 0.000000 11 H 4.313506 2.179894 2.291773 2.901911 1.124020 12 H 3.809264 2.170276 2.902975 2.261359 1.126166 13 H 2.516125 3.506827 4.168701 4.215414 2.206091 14 H 4.310826 2.205910 2.489202 2.592240 3.506918 15 C 3.267635 3.189488 3.400781 4.277695 2.834331 16 H 2.897517 4.055803 4.421842 5.078108 3.514736 17 C 3.769572 2.833695 2.888242 3.887256 3.191022 18 H 3.891943 3.515678 3.660360 4.438849 4.057541 19 C 5.089202 2.944803 2.415034 3.966852 3.486343 20 O 6.109896 3.472282 2.693026 4.297383 4.338928 21 C 4.492905 3.483135 3.322661 4.569904 2.945388 22 O 5.119178 4.334797 4.169898 5.337202 3.471505 23 O 5.410588 3.344529 2.754636 4.386622 3.346985 11 12 13 14 15 11 H 0.000000 12 H 1.800517 0.000000 13 H 2.488735 2.593272 0.000000 14 H 4.170296 4.213971 4.882578 0.000000 15 C 2.890288 3.888079 2.560626 3.665713 0.000000 16 H 3.660201 4.437948 2.503243 4.407201 1.092560 17 C 3.404858 4.278566 3.666219 2.559927 1.409972 18 H 4.425931 5.078776 4.406944 2.504973 2.234110 19 C 3.329334 4.573038 4.456400 2.951580 2.330016 20 O 4.177655 5.341319 5.597291 3.105013 3.538858 21 C 2.417293 3.968706 2.953963 4.454132 1.488161 22 O 2.692358 4.298629 3.107291 5.594637 2.503249 23 O 2.760450 4.390059 4.104497 4.101470 2.360329 16 17 18 19 20 16 H 0.000000 17 C 2.234287 0.000000 18 H 2.693606 1.092604 0.000000 19 C 3.346006 1.488184 2.248190 0.000000 20 O 4.533176 2.503361 2.931868 1.220528 0.000000 21 C 2.248356 2.329980 3.345838 2.279644 3.406682 22 O 2.931926 3.538810 4.533027 3.406751 4.437542 23 O 3.342318 2.360323 3.342146 1.409668 2.233903 21 22 23 21 C 0.000000 22 O 1.220536 0.000000 23 O 1.409655 2.234000 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305671 -0.701371 -0.662599 2 6 0 1.368528 -1.356182 0.135760 3 6 0 1.372494 1.354739 0.132801 4 6 0 2.307544 0.695397 -0.664269 5 1 0 2.913768 -1.259309 -1.389096 6 1 0 2.916796 1.250112 -1.392257 7 6 0 0.964110 -0.759773 1.439572 8 1 0 -0.047847 -1.142123 1.744880 9 1 0 1.689445 -1.130337 2.217252 10 6 0 0.967353 0.762313 1.438274 11 1 0 -0.042404 1.149644 1.744520 12 1 0 1.695720 1.131011 2.214027 13 1 0 1.214863 2.440595 0.027974 14 1 0 1.208465 -2.441976 0.033684 15 6 0 -0.291730 0.704570 -1.100389 16 1 0 0.067297 1.345905 -1.908768 17 6 0 -0.292568 -0.705401 -1.099646 18 1 0 0.065016 -1.347700 -1.907959 19 6 0 -1.426005 -1.139128 -0.238314 20 8 0 -1.887750 -2.217568 0.098502 21 6 0 -1.424166 1.140516 -0.238900 22 8 0 -1.883804 2.219972 0.097572 23 8 0 -2.077008 0.001360 0.274176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200620 0.8809145 0.6754652 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 470.5646243236 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000500 0.000002 0.000527 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504196306056E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000254 -0.000022653 0.000043318 2 6 -0.000073559 0.000062087 -0.000076805 3 6 -0.000050705 0.000045913 -0.000019185 4 6 0.000041144 -0.000048093 0.000036146 5 1 0.000021571 0.000007943 -0.000000220 6 1 0.000005624 0.000009769 -0.000010931 7 6 0.000041908 -0.000040184 0.000037698 8 1 -0.000008943 0.000006203 0.000019232 9 1 -0.000011895 -0.000008060 -0.000005922 10 6 0.000015324 -0.000001591 -0.000014440 11 1 0.000000056 0.000003964 -0.000002937 12 1 0.000004877 -0.000000595 0.000004075 13 1 -0.000002514 0.000000824 -0.000002183 14 1 0.000006414 0.000001153 -0.000007573 15 6 -0.000035696 -0.000123597 0.000015205 16 1 0.000020540 -0.000008449 -0.000009196 17 6 0.000046389 0.000124236 -0.000079244 18 1 -0.000024527 0.000016529 0.000025063 19 6 0.000011796 -0.000027513 0.000080308 20 8 0.000000550 0.000017215 -0.000023592 21 6 -0.000037086 -0.000007978 0.000051450 22 8 0.000019542 0.000003228 -0.000011244 23 8 0.000008935 -0.000010350 -0.000049021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124236 RMS 0.000036704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107760 RMS 0.000014431 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 8 9 10 11 12 16 18 19 23 25 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05441 0.00176 0.00374 0.00814 0.01121 Eigenvalues --- 0.01267 0.01324 0.01479 0.02063 0.02368 Eigenvalues --- 0.02562 0.02806 0.03024 0.03366 0.03662 Eigenvalues --- 0.03821 0.03879 0.03941 0.04122 0.04214 Eigenvalues --- 0.04858 0.05141 0.05434 0.06146 0.06602 Eigenvalues --- 0.06712 0.07181 0.07317 0.08567 0.08747 Eigenvalues --- 0.09103 0.10132 0.10384 0.10772 0.12833 Eigenvalues --- 0.12992 0.14731 0.16090 0.18779 0.28491 Eigenvalues --- 0.28680 0.30235 0.31540 0.32126 0.32202 Eigenvalues --- 0.32243 0.33131 0.33403 0.34689 0.35101 Eigenvalues --- 0.36465 0.36737 0.37143 0.37562 0.38442 Eigenvalues --- 0.40217 0.48719 0.51120 0.60344 0.67800 Eigenvalues --- 1.03209 1.13675 1.15476 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D81 D73 1 -0.55026 -0.54543 -0.16960 0.16453 -0.12980 R7 D67 D29 D82 R1 1 0.12819 0.12803 0.12383 0.12190 0.11994 RFO step: Lambda0=6.285387735D-09 Lambda=-1.62592685D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061160 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63506 -0.00003 0.00000 0.00000 0.00000 2.63506 R2 2.63951 0.00002 0.00000 -0.00003 -0.00003 2.63948 R3 2.07773 -0.00001 0.00000 -0.00001 -0.00001 2.07773 R4 2.81511 0.00006 0.00000 0.00021 0.00021 2.81532 R5 2.08298 0.00000 0.00000 -0.00002 -0.00002 2.08296 R6 4.10074 0.00001 0.00000 -0.00024 -0.00024 4.10050 R7 2.63505 -0.00005 0.00000 -0.00008 -0.00008 2.63496 R8 2.81523 0.00000 0.00000 -0.00002 -0.00002 2.81521 R9 2.08292 0.00000 0.00000 0.00001 0.00001 2.08293 R10 4.10254 -0.00001 0.00000 -0.00024 -0.00024 4.10230 R11 2.07772 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12412 0.00000 0.00000 -0.00002 -0.00002 2.12411 R13 2.12812 0.00000 0.00000 0.00000 0.00000 2.12812 R14 2.87633 -0.00001 0.00000 -0.00004 -0.00004 2.87630 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.06464 0.00001 0.00000 0.00001 0.00001 2.06465 R18 2.66446 0.00011 0.00000 0.00006 0.00006 2.66452 R19 2.81222 0.00000 0.00000 -0.00001 -0.00001 2.81220 R20 2.06472 0.00000 0.00000 -0.00003 -0.00003 2.06469 R21 2.81226 0.00002 0.00000 0.00014 0.00014 2.81240 R22 2.30646 0.00001 0.00000 0.00001 0.00001 2.30647 R23 2.66389 0.00000 0.00000 -0.00009 -0.00009 2.66380 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66386 0.00000 0.00000 -0.00002 -0.00002 2.66384 A1 2.06143 0.00001 0.00000 0.00008 0.00008 2.06151 A2 2.10798 -0.00002 0.00000 -0.00023 -0.00023 2.10775 A3 2.10124 0.00001 0.00000 0.00012 0.00012 2.10136 A4 2.08926 -0.00002 0.00000 -0.00023 -0.00023 2.08903 A5 2.10267 0.00002 0.00000 0.00012 0.00012 2.10279 A6 1.61849 -0.00001 0.00000 0.00018 0.00018 1.61867 A7 2.02195 0.00001 0.00000 0.00005 0.00005 2.02200 A8 1.74203 0.00000 0.00000 -0.00003 -0.00003 1.74199 A9 1.70272 0.00000 0.00000 0.00000 0.00000 1.70272 A10 2.08891 0.00000 0.00000 0.00013 0.00013 2.08904 A11 2.10291 0.00000 0.00000 -0.00002 -0.00002 2.10289 A12 1.61855 0.00000 0.00000 -0.00014 -0.00014 1.61842 A13 2.02217 0.00000 0.00000 -0.00006 -0.00006 2.02211 A14 1.74183 0.00001 0.00000 -0.00002 -0.00002 1.74181 A15 1.70256 -0.00001 0.00000 0.00004 0.00004 1.70260 A16 2.06152 0.00001 0.00000 -0.00002 -0.00002 2.06150 A17 2.10140 -0.00001 0.00000 -0.00008 -0.00008 2.10132 A18 2.10772 0.00001 0.00000 0.00013 0.00013 2.10785 A19 1.92405 0.00001 0.00000 0.00004 0.00004 1.92408 A20 1.87319 0.00000 0.00000 -0.00007 -0.00007 1.87311 A21 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98124 A22 1.85497 0.00000 0.00000 0.00003 0.00003 1.85499 A23 1.92017 0.00000 0.00000 0.00003 0.00003 1.92020 A24 1.90527 -0.00001 0.00000 -0.00001 -0.00001 1.90526 A25 1.98121 0.00001 0.00000 0.00003 0.00003 1.98124 A26 1.92413 0.00000 0.00000 -0.00001 -0.00001 1.92412 A27 1.87292 0.00000 0.00000 0.00004 0.00004 1.87296 A28 1.92032 0.00000 0.00000 -0.00002 -0.00002 1.92029 A29 1.90517 -0.00001 0.00000 0.00000 0.00000 1.90518 A30 1.85513 0.00000 0.00000 -0.00004 -0.00004 1.85510 A31 1.56338 0.00000 0.00000 0.00016 0.00016 1.56354 A32 1.87511 -0.00001 0.00000 -0.00003 -0.00003 1.87508 A33 1.73835 0.00001 0.00000 -0.00016 -0.00016 1.73820 A34 2.19887 0.00000 0.00000 -0.00004 -0.00004 2.19883 A35 2.10183 0.00000 0.00000 -0.00002 -0.00002 2.10181 A36 1.86731 -0.00001 0.00000 0.00006 0.00006 1.86736 A37 1.87522 -0.00002 0.00000 0.00007 0.00007 1.87529 A38 1.56515 -0.00001 0.00000 -0.00014 -0.00014 1.56501 A39 1.73767 0.00002 0.00000 0.00035 0.00035 1.73802 A40 2.19849 0.00001 0.00000 0.00005 0.00005 2.19853 A41 1.86733 -0.00002 0.00000 -0.00012 -0.00012 1.86721 A42 2.10147 0.00001 0.00000 -0.00005 -0.00005 2.10142 A43 2.35375 -0.00002 0.00000 -0.00015 -0.00015 2.35359 A44 1.90324 0.00000 0.00000 0.00005 0.00005 1.90329 A45 2.02620 0.00003 0.00000 0.00010 0.00010 2.02630 A46 2.35356 0.00001 0.00000 0.00006 0.00006 2.35361 A47 1.90328 0.00000 0.00000 -0.00001 -0.00001 1.90327 A48 2.02635 -0.00001 0.00000 -0.00005 -0.00005 2.02630 A49 1.88347 0.00003 0.00000 0.00001 0.00001 1.88348 D1 -0.59970 0.00001 0.00000 -0.00021 -0.00021 -0.59991 D2 2.94931 0.00000 0.00000 -0.00006 -0.00006 2.94925 D3 1.19663 0.00001 0.00000 -0.00018 -0.00018 1.19645 D4 2.71072 0.00001 0.00000 -0.00003 -0.00003 2.71069 D5 -0.02346 0.00000 0.00000 0.00012 0.00012 -0.02333 D6 -1.77613 0.00001 0.00000 0.00000 0.00000 -1.77613 D7 0.00035 0.00000 0.00000 0.00001 0.00001 0.00036 D8 -2.97306 0.00000 0.00000 -0.00015 -0.00015 -2.97321 D9 2.97379 0.00000 0.00000 -0.00020 -0.00020 2.97359 D10 0.00038 0.00000 0.00000 -0.00036 -0.00036 0.00002 D11 2.73612 0.00000 0.00000 0.00072 0.00072 2.73684 D12 -1.53395 0.00000 0.00000 0.00073 0.00073 -1.53322 D13 0.57294 -0.00001 0.00000 0.00066 0.00066 0.57360 D14 -0.79469 0.00001 0.00000 0.00059 0.00059 -0.79410 D15 1.21842 0.00001 0.00000 0.00060 0.00060 1.21902 D16 -2.95787 0.00000 0.00000 0.00053 0.00053 -2.95734 D17 1.01035 0.00001 0.00000 0.00059 0.00059 1.01094 D18 3.02346 0.00001 0.00000 0.00060 0.00060 3.02406 D19 -1.15283 0.00000 0.00000 0.00053 0.00053 -1.15230 D20 -1.03733 0.00001 0.00000 0.00085 0.00085 -1.03648 D21 1.19435 0.00002 0.00000 0.00086 0.00086 1.19521 D22 -2.98018 0.00003 0.00000 0.00081 0.00081 -2.97936 D23 1.07066 -0.00001 0.00000 0.00065 0.00065 1.07130 D24 -2.98085 0.00000 0.00000 0.00066 0.00066 -2.98019 D25 -0.87219 0.00001 0.00000 0.00061 0.00061 -0.87158 D26 3.12995 0.00000 0.00000 0.00069 0.00069 3.13064 D27 -0.92156 0.00001 0.00000 0.00070 0.00070 -0.92085 D28 1.18710 0.00001 0.00000 0.00066 0.00066 1.18776 D29 0.59985 0.00000 0.00000 -0.00017 -0.00017 0.59968 D30 -2.71056 0.00000 0.00000 -0.00003 -0.00003 -2.71059 D31 -2.94880 0.00000 0.00000 -0.00005 -0.00005 -2.94885 D32 0.02398 0.00000 0.00000 0.00009 0.00009 0.02406 D33 -1.19623 -0.00002 0.00000 -0.00010 -0.00010 -1.19632 D34 1.77655 -0.00002 0.00000 0.00004 0.00004 1.77659 D35 -0.57496 0.00001 0.00000 0.00064 0.00064 -0.57432 D36 -2.73837 0.00000 0.00000 0.00066 0.00066 -2.73771 D37 1.53160 0.00000 0.00000 0.00069 0.00069 1.53229 D38 2.95550 0.00001 0.00000 0.00052 0.00052 2.95602 D39 0.79209 0.00000 0.00000 0.00054 0.00054 0.79263 D40 -1.22112 0.00000 0.00000 0.00057 0.00057 -1.22056 D41 1.15068 0.00001 0.00000 0.00051 0.00051 1.15118 D42 -1.01273 0.00000 0.00000 0.00053 0.00053 -1.01221 D43 -3.02595 0.00001 0.00000 0.00055 0.00055 -3.02539 D44 -1.19630 0.00000 0.00000 0.00074 0.00074 -1.19555 D45 1.03508 0.00000 0.00000 0.00076 0.00076 1.03583 D46 2.97814 0.00000 0.00000 0.00075 0.00075 2.97889 D47 2.97928 -0.00001 0.00000 0.00064 0.00064 2.97992 D48 -1.07253 0.00000 0.00000 0.00065 0.00065 -1.07188 D49 0.87053 -0.00001 0.00000 0.00064 0.00064 0.87117 D50 0.91984 0.00000 0.00000 0.00070 0.00070 0.92054 D51 -3.13197 0.00000 0.00000 0.00071 0.00071 -3.13126 D52 -1.18890 0.00000 0.00000 0.00070 0.00070 -1.18820 D53 0.00141 0.00000 0.00000 -0.00087 -0.00087 0.00053 D54 2.16689 0.00000 0.00000 -0.00088 -0.00088 2.16600 D55 -2.08688 0.00000 0.00000 -0.00094 -0.00094 -2.08782 D56 -2.16388 -0.00001 0.00000 -0.00094 -0.00094 -2.16482 D57 0.00160 -0.00001 0.00000 -0.00095 -0.00095 0.00065 D58 2.03102 -0.00001 0.00000 -0.00100 -0.00100 2.03001 D59 2.09012 -0.00001 0.00000 -0.00098 -0.00098 2.08914 D60 -2.02758 0.00000 0.00000 -0.00099 -0.00099 -2.02858 D61 0.00183 -0.00001 0.00000 -0.00105 -0.00105 0.00078 D62 0.00127 0.00000 0.00000 -0.00086 -0.00086 0.00041 D63 -1.79202 0.00002 0.00000 -0.00075 -0.00075 -1.79277 D64 1.85383 0.00001 0.00000 -0.00049 -0.00049 1.85334 D65 1.79230 0.00000 0.00000 -0.00069 -0.00069 1.79161 D66 -0.00098 0.00002 0.00000 -0.00058 -0.00058 -0.00157 D67 -2.63833 0.00001 0.00000 -0.00032 -0.00032 -2.63864 D68 -1.85200 -0.00001 0.00000 -0.00070 -0.00070 -1.85270 D69 2.63789 0.00001 0.00000 -0.00059 -0.00059 2.63730 D70 0.00055 0.00000 0.00000 -0.00032 -0.00032 0.00023 D71 1.20446 0.00002 0.00000 0.00052 0.00052 1.20498 D72 -1.93945 -0.00001 0.00000 0.00040 0.00040 -1.93904 D73 -0.45707 0.00001 0.00000 0.00043 0.00043 -0.45665 D74 2.68220 -0.00002 0.00000 0.00031 0.00031 2.68251 D75 -3.12952 0.00001 0.00000 0.00044 0.00044 -3.12908 D76 0.00975 -0.00001 0.00000 0.00032 0.00032 0.01008 D77 -1.20556 -0.00002 0.00000 0.00033 0.00033 -1.20523 D78 1.93837 0.00000 0.00000 0.00040 0.00040 1.93877 D79 3.12857 0.00000 0.00000 0.00015 0.00015 3.12872 D80 -0.01068 0.00001 0.00000 0.00022 0.00022 -0.01046 D81 0.45757 -0.00001 0.00000 0.00036 0.00036 0.45794 D82 -2.68168 0.00000 0.00000 0.00044 0.00044 -2.68125 D83 0.01678 -0.00002 0.00000 -0.00002 -0.00002 0.01676 D84 -3.12297 -0.00001 0.00000 0.00004 0.00004 -3.12293 D85 -0.01644 0.00002 0.00000 -0.00018 -0.00018 -0.01662 D86 3.12332 0.00000 0.00000 -0.00028 -0.00028 3.12305 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002576 0.001800 NO RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-7.815144D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202850 0.698671 -0.762946 2 6 0 -1.299944 1.355502 0.072355 3 6 0 -1.301171 -1.355462 0.072670 4 6 0 -2.203313 -0.698084 -0.762937 5 1 0 -2.780938 1.255223 -1.514566 6 1 0 -2.781770 -1.254221 -1.514581 7 6 0 -0.949184 0.761009 1.392603 8 1 0 0.048650 1.145144 1.739313 9 1 0 -1.706787 1.131349 2.138995 10 6 0 -0.950273 -0.761062 1.392857 11 1 0 0.046742 -1.146612 1.740330 12 1 0 -1.709024 -1.129984 2.138809 13 1 0 -1.138360 -2.441299 -0.024200 14 1 0 -1.136807 2.441311 -0.024421 15 6 0 0.411363 -0.705166 -1.092196 16 1 0 0.086047 -1.347250 -1.914142 17 6 0 0.411303 0.704837 -1.092417 18 1 0 0.087141 1.346386 -1.915269 19 6 0 1.508143 1.139739 -0.185381 20 8 0 1.954856 2.218733 0.169470 21 6 0 1.507908 -1.139871 -0.184880 22 8 0 1.954328 -2.218798 0.170560 23 8 0 2.138308 0.000002 0.353993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394416 0.000000 3 C 2.393897 2.710964 0.000000 4 C 1.396755 2.393952 1.394362 0.000000 5 H 1.099485 2.172951 3.394805 2.171175 0.000000 6 H 2.171149 3.394823 2.172968 1.099486 2.509443 7 C 2.494386 1.489802 2.519041 2.889316 3.471484 8 H 3.395570 2.154462 3.294351 3.837979 4.313515 9 H 2.975660 2.118199 3.258597 3.466205 3.810204 10 C 2.889162 2.519095 1.489743 2.494298 3.983697 11 H 3.838245 3.294886 2.154432 3.395625 4.935477 12 H 3.465260 3.258100 2.118045 2.975061 4.492812 13 H 3.396807 3.801464 1.102240 2.172247 4.310861 14 H 2.172248 1.102253 3.801569 3.396858 2.516049 15 C 2.985511 2.920805 2.170845 2.635336 3.769921 16 H 3.278734 3.629326 2.423192 2.643456 3.892574 17 C 2.634841 2.169890 2.921442 2.985458 3.266731 18 H 2.644134 2.423786 3.630330 3.279315 2.897370 19 C 3.781481 2.828133 3.766279 4.181635 4.491802 20 O 4.523993 3.368728 4.835902 5.164066 5.117820 21 C 4.181402 3.765247 2.829087 3.781863 5.089080 22 O 5.163835 4.834826 3.369451 4.524374 6.109927 23 O 4.536667 3.706518 3.707619 4.537018 5.409813 6 7 8 9 10 6 H 0.000000 7 C 3.983873 0.000000 8 H 4.935186 1.124029 0.000000 9 H 4.493901 1.126151 1.800416 0.000000 10 C 3.471423 1.522071 2.179794 2.170313 0.000000 11 H 4.313526 2.179862 2.291757 2.902225 1.124022 12 H 3.809655 2.170261 2.902624 2.261335 1.126166 13 H 2.516185 3.506835 4.169118 4.215014 2.206042 14 H 4.310851 2.206032 2.489200 2.592537 3.506946 15 C 3.267411 3.189825 3.401860 4.277844 2.834196 16 H 2.897012 4.055986 4.422800 5.077955 3.514800 17 C 3.769860 2.833620 2.888613 3.887189 3.190507 18 H 3.892860 3.515488 3.660321 4.438635 4.057249 19 C 5.089319 2.944813 2.415490 3.967186 3.485353 20 O 6.110079 3.471954 2.692698 4.297565 4.337699 21 C 4.492496 3.484120 3.324642 4.570897 2.945404 22 O 5.118665 4.336244 4.172373 5.338725 3.472133 23 O 5.410343 3.345213 2.756289 4.387589 3.346310 11 12 13 14 15 11 H 0.000000 12 H 1.800494 0.000000 13 H 2.488824 2.593032 0.000000 14 H 4.169932 4.214398 4.882611 0.000000 15 C 2.889814 3.887918 2.560550 3.665691 0.000000 16 H 3.660186 4.438005 2.503596 4.406769 1.092565 17 C 3.403707 4.278221 3.666158 2.559805 1.410003 18 H 4.424938 5.078796 4.407329 2.504439 2.234152 19 C 3.327379 4.572052 4.455759 2.952246 2.330003 20 O 4.175410 5.340058 5.596552 3.105723 3.538836 21 C 2.416916 3.968410 2.953348 4.454787 1.488153 22 O 2.693072 4.298798 3.106792 5.595511 2.503272 23 O 2.758858 4.389123 4.103600 4.102386 2.360310 16 17 18 19 20 16 H 0.000000 17 C 2.234297 0.000000 18 H 2.693637 1.092589 0.000000 19 C 3.346055 1.488259 2.248213 0.000000 20 O 4.533224 2.503358 2.931806 1.220533 0.000000 21 C 2.248342 2.330046 3.345788 2.279610 3.406692 22 O 2.931902 3.538881 4.532946 3.406691 4.437531 23 O 3.342349 2.360391 3.342093 1.409622 2.233936 21 22 23 21 C 0.000000 22 O 1.220537 0.000000 23 O 1.409645 2.233958 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306193 -0.699522 -0.663195 2 6 0 1.369564 -1.355810 0.134555 3 6 0 1.371490 1.355153 0.133915 4 6 0 2.307023 0.697233 -0.663685 5 1 0 2.914521 -1.256502 -1.390228 6 1 0 2.916014 1.252940 -1.391138 7 6 0 0.965023 -0.760727 1.439059 8 1 0 -0.046312 -1.144483 1.744630 9 1 0 1.691229 -1.130971 2.216079 10 6 0 0.966502 0.761344 1.438794 11 1 0 -0.043844 1.147273 1.744875 12 1 0 1.694067 1.130362 2.215147 13 1 0 1.213081 2.440994 0.030036 14 1 0 1.210254 -2.441616 0.031561 15 6 0 -0.291920 0.704838 -1.100074 16 1 0 0.067055 1.346528 -1.908201 17 6 0 -0.292221 -0.705165 -1.099770 18 1 0 0.065299 -1.347108 -1.908374 19 6 0 -1.425509 -1.139450 -0.238394 20 8 0 -1.886706 -2.218198 0.098207 21 6 0 -1.424694 1.140160 -0.238729 22 8 0 -1.885055 2.219332 0.097673 23 8 0 -2.076999 0.000649 0.274216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200813 0.8809021 0.6754526 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 470.5644328243 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000244 0.000000 -0.000245 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) = -0.504197272213E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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 0.000001630 0.000003428 0.000005824 2 6 -0.000013826 -0.000003890 0.000012867 3 6 0.000009978 -0.000000311 -0.000007692 4 6 -0.000024200 0.000009237 0.000016128 5 1 0.000003941 -0.000004908 -0.000007125 6 1 0.000012571 0.000001001 -0.000008961 7 6 0.000022555 0.000007361 -0.000015600 8 1 -0.000006686 0.000006526 0.000010006 9 1 -0.000008885 -0.000006182 -0.000005984 10 6 0.000008976 0.000000296 -0.000002308 11 1 -0.000000155 0.000000946 -0.000000757 12 1 0.000002805 0.000000226 0.000002704 13 1 -0.000003471 -0.000001997 -0.000002717 14 1 0.000001263 -0.000000182 -0.000004628 15 6 -0.000046099 -0.000133478 0.000011813 16 1 0.000028620 -0.000006635 -0.000012268 17 6 0.000067587 0.000115905 -0.000022405 18 1 -0.000025883 0.000018013 0.000015258 19 6 -0.000031131 0.000005464 0.000037609 20 8 0.000004823 0.000003169 -0.000016864 21 6 -0.000036715 -0.000015067 0.000042547 22 8 0.000008231 0.000001454 -0.000011775 23 8 0.000024071 -0.000000374 -0.000035673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133478 RMS 0.000027489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109247 RMS 0.000011098 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 16 18 19 23 25 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05505 0.00120 0.00414 0.00819 0.01131 Eigenvalues --- 0.01272 0.01327 0.01481 0.01968 0.02426 Eigenvalues --- 0.02559 0.02815 0.03037 0.03374 0.03662 Eigenvalues --- 0.03817 0.03877 0.03939 0.04112 0.04211 Eigenvalues --- 0.04852 0.05139 0.05356 0.06141 0.06607 Eigenvalues --- 0.06714 0.07171 0.07282 0.08544 0.08738 Eigenvalues --- 0.09039 0.10140 0.10390 0.10763 0.12761 Eigenvalues --- 0.13010 0.14719 0.16141 0.18783 0.28463 Eigenvalues --- 0.28709 0.30270 0.31537 0.32126 0.32200 Eigenvalues --- 0.32243 0.33136 0.33406 0.34725 0.35109 Eigenvalues --- 0.36467 0.36744 0.37149 0.37567 0.38458 Eigenvalues --- 0.40234 0.48894 0.51080 0.60216 0.67777 Eigenvalues --- 1.02112 1.13675 1.15414 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D81 D67 1 -0.55052 -0.54875 -0.17089 0.16494 0.13027 D73 R7 D82 R18 D29 1 -0.12970 0.12799 0.12438 0.12140 0.12048 RFO step: Lambda0=1.951230649D-09 Lambda=-8.87548220D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070657 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63506 0.00000 0.00000 0.00001 0.00001 2.63507 R2 2.63948 0.00001 0.00000 0.00001 0.00001 2.63949 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07772 R4 2.81532 -0.00001 0.00000 -0.00013 -0.00013 2.81519 R5 2.08296 0.00000 0.00000 0.00001 0.00001 2.08297 R6 4.10050 0.00000 0.00000 -0.00006 -0.00006 4.10044 R7 2.63496 0.00001 0.00000 -0.00002 -0.00002 2.63494 R8 2.81521 0.00000 0.00000 0.00004 0.00004 2.81525 R9 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 R10 4.10230 -0.00002 0.00000 0.00023 0.00023 4.10254 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12411 0.00000 0.00000 -0.00001 -0.00001 2.12410 R13 2.12812 0.00000 0.00000 0.00002 0.00002 2.12813 R14 2.87630 0.00001 0.00000 0.00002 0.00002 2.87632 R15 2.12409 0.00000 0.00000 0.00001 0.00001 2.12410 R16 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R17 2.06465 0.00000 0.00000 -0.00001 -0.00001 2.06464 R18 2.66452 0.00011 0.00000 0.00003 0.00003 2.66455 R19 2.81220 -0.00001 0.00000 0.00001 0.00001 2.81221 R20 2.06469 0.00001 0.00000 0.00003 0.00003 2.06472 R21 2.81240 -0.00001 0.00000 -0.00006 -0.00006 2.81234 R22 2.30647 0.00000 0.00000 0.00000 0.00000 2.30647 R23 2.66380 0.00002 0.00000 0.00003 0.00003 2.66383 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66384 0.00002 0.00000 0.00001 0.00001 2.66385 A1 2.06151 0.00000 0.00000 -0.00008 -0.00008 2.06143 A2 2.10775 0.00000 0.00000 0.00016 0.00016 2.10791 A3 2.10136 -0.00001 0.00000 -0.00007 -0.00007 2.10130 A4 2.08903 0.00000 0.00000 -0.00001 -0.00001 2.08902 A5 2.10279 0.00000 0.00000 -0.00009 -0.00009 2.10270 A6 1.61867 0.00000 0.00000 0.00014 0.00014 1.61881 A7 2.02200 0.00000 0.00000 0.00002 0.00002 2.02202 A8 1.74199 0.00000 0.00000 0.00006 0.00006 1.74205 A9 1.70272 0.00000 0.00000 -0.00001 -0.00001 1.70271 A10 2.08904 -0.00001 0.00000 0.00010 0.00010 2.08914 A11 2.10289 0.00000 0.00000 0.00001 0.00001 2.10290 A12 1.61842 0.00000 0.00000 -0.00016 -0.00016 1.61825 A13 2.02211 0.00000 0.00000 0.00001 0.00001 2.02212 A14 1.74181 0.00001 0.00000 -0.00011 -0.00011 1.74171 A15 1.70260 -0.00001 0.00000 -0.00003 -0.00003 1.70256 A16 2.06150 0.00000 0.00000 0.00006 0.00006 2.06155 A17 2.10132 0.00000 0.00000 0.00006 0.00006 2.10138 A18 2.10785 0.00000 0.00000 -0.00014 -0.00014 2.10771 A19 1.92408 0.00000 0.00000 0.00007 0.00007 1.92415 A20 1.87311 0.00000 0.00000 -0.00006 -0.00006 1.87305 A21 1.98124 0.00001 0.00000 -0.00004 -0.00004 1.98121 A22 1.85499 0.00000 0.00000 0.00004 0.00004 1.85503 A23 1.92020 0.00000 0.00000 0.00004 0.00004 1.92024 A24 1.90526 -0.00001 0.00000 -0.00004 -0.00004 1.90522 A25 1.98124 0.00000 0.00000 0.00003 0.00003 1.98127 A26 1.92412 0.00000 0.00000 -0.00003 -0.00003 1.92409 A27 1.87296 0.00000 0.00000 0.00008 0.00008 1.87305 A28 1.92029 0.00000 0.00000 -0.00002 -0.00002 1.92028 A29 1.90518 0.00000 0.00000 0.00001 0.00001 1.90518 A30 1.85510 0.00000 0.00000 -0.00007 -0.00007 1.85503 A31 1.56354 0.00001 0.00000 0.00030 0.00030 1.56384 A32 1.87508 -0.00001 0.00000 -0.00011 -0.00011 1.87497 A33 1.73820 0.00001 0.00000 -0.00026 -0.00026 1.73794 A34 2.19883 0.00001 0.00000 0.00001 0.00001 2.19884 A35 2.10181 0.00000 0.00000 0.00002 0.00002 2.10183 A36 1.86736 -0.00001 0.00000 -0.00003 -0.00003 1.86734 A37 1.87529 -0.00001 0.00000 0.00007 0.00007 1.87536 A38 1.56501 -0.00001 0.00000 -0.00034 -0.00034 1.56467 A39 1.73802 0.00001 0.00000 0.00030 0.00030 1.73832 A40 2.19853 0.00001 0.00000 0.00001 0.00001 2.19854 A41 1.86721 -0.00001 0.00000 0.00004 0.00004 1.86725 A42 2.10142 0.00000 0.00000 -0.00004 -0.00004 2.10138 A43 2.35359 -0.00001 0.00000 0.00003 0.00003 2.35362 A44 1.90329 0.00000 0.00000 -0.00002 -0.00002 1.90327 A45 2.02630 0.00001 0.00000 -0.00001 -0.00001 2.02629 A46 2.35361 0.00000 0.00000 -0.00003 -0.00003 2.35359 A47 1.90327 -0.00001 0.00000 0.00000 0.00000 1.90327 A48 2.02630 0.00000 0.00000 0.00003 0.00003 2.02633 A49 1.88348 0.00003 0.00000 0.00001 0.00001 1.88349 D1 -0.59991 0.00001 0.00000 -0.00003 -0.00003 -0.59994 D2 2.94925 0.00001 0.00000 0.00019 0.00019 2.94944 D3 1.19645 0.00001 0.00000 0.00013 0.00013 1.19657 D4 2.71069 0.00000 0.00000 -0.00015 -0.00015 2.71055 D5 -0.02333 0.00000 0.00000 0.00007 0.00007 -0.02326 D6 -1.77613 0.00001 0.00000 0.00001 0.00001 -1.77613 D7 0.00036 0.00000 0.00000 -0.00034 -0.00034 0.00002 D8 -2.97321 0.00000 0.00000 -0.00013 -0.00013 -2.97334 D9 2.97359 0.00000 0.00000 -0.00019 -0.00019 2.97339 D10 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D11 2.73684 0.00000 0.00000 0.00090 0.00090 2.73774 D12 -1.53322 0.00000 0.00000 0.00095 0.00095 -1.53227 D13 0.57360 0.00000 0.00000 0.00083 0.00083 0.57443 D14 -0.79410 0.00001 0.00000 0.00068 0.00068 -0.79343 D15 1.21902 0.00001 0.00000 0.00072 0.00072 1.21975 D16 -2.95734 0.00000 0.00000 0.00060 0.00060 -2.95674 D17 1.01094 0.00000 0.00000 0.00070 0.00070 1.01164 D18 3.02406 0.00000 0.00000 0.00075 0.00075 3.02481 D19 -1.15230 -0.00001 0.00000 0.00062 0.00063 -1.15168 D20 -1.03648 0.00000 0.00000 0.00080 0.00080 -1.03568 D21 1.19521 0.00001 0.00000 0.00070 0.00070 1.19591 D22 -2.97936 0.00001 0.00000 0.00061 0.00061 -2.97875 D23 1.07130 0.00000 0.00000 0.00083 0.00083 1.07214 D24 -2.98019 0.00000 0.00000 0.00073 0.00073 -2.97946 D25 -0.87158 0.00001 0.00000 0.00065 0.00065 -0.87093 D26 3.13064 0.00000 0.00000 0.00087 0.00087 3.13151 D27 -0.92085 0.00001 0.00000 0.00076 0.00076 -0.92009 D28 1.18776 0.00001 0.00000 0.00068 0.00068 1.18844 D29 0.59968 0.00000 0.00000 -0.00013 -0.00013 0.59955 D30 -2.71059 -0.00001 0.00000 -0.00032 -0.00032 -2.71091 D31 -2.94885 0.00000 0.00000 0.00021 0.00021 -2.94864 D32 0.02406 -0.00001 0.00000 0.00002 0.00002 0.02408 D33 -1.19632 -0.00001 0.00000 0.00007 0.00007 -1.19625 D34 1.77659 -0.00001 0.00000 -0.00011 -0.00011 1.77647 D35 -0.57432 0.00001 0.00000 0.00093 0.00093 -0.57339 D36 -2.73771 0.00000 0.00000 0.00096 0.00096 -2.73675 D37 1.53229 0.00000 0.00000 0.00101 0.00101 1.53330 D38 2.95602 0.00000 0.00000 0.00060 0.00060 2.95662 D39 0.79263 0.00000 0.00000 0.00063 0.00063 0.79326 D40 -1.22056 0.00000 0.00000 0.00068 0.00068 -1.21988 D41 1.15118 0.00001 0.00000 0.00069 0.00069 1.15188 D42 -1.01221 0.00000 0.00000 0.00072 0.00072 -1.01148 D43 -3.02539 0.00000 0.00000 0.00078 0.00077 -3.02462 D44 -1.19555 -0.00001 0.00000 0.00073 0.00073 -1.19483 D45 1.03583 0.00000 0.00000 0.00083 0.00083 1.03667 D46 2.97889 -0.00001 0.00000 0.00067 0.00067 2.97956 D47 2.97992 0.00000 0.00000 0.00068 0.00068 2.98060 D48 -1.07188 0.00001 0.00000 0.00079 0.00079 -1.07109 D49 0.87117 0.00000 0.00000 0.00062 0.00062 0.87179 D50 0.92054 -0.00001 0.00000 0.00070 0.00070 0.92125 D51 -3.13126 0.00000 0.00000 0.00081 0.00081 -3.13044 D52 -1.18820 -0.00001 0.00000 0.00065 0.00065 -1.18755 D53 0.00053 0.00000 0.00000 -0.00117 -0.00117 -0.00064 D54 2.16600 0.00000 0.00000 -0.00121 -0.00121 2.16479 D55 -2.08782 0.00000 0.00000 -0.00129 -0.00129 -2.08912 D56 -2.16482 -0.00001 0.00000 -0.00126 -0.00126 -2.16608 D57 0.00065 0.00000 0.00000 -0.00130 -0.00130 -0.00064 D58 2.03001 0.00000 0.00000 -0.00138 -0.00138 2.02863 D59 2.08914 -0.00001 0.00000 -0.00130 -0.00130 2.08783 D60 -2.02858 0.00000 0.00000 -0.00134 -0.00134 -2.02992 D61 0.00078 0.00000 0.00000 -0.00143 -0.00143 -0.00065 D62 0.00041 0.00000 0.00000 -0.00099 -0.00099 -0.00058 D63 -1.79277 0.00001 0.00000 -0.00060 -0.00060 -1.79337 D64 1.85334 0.00000 0.00000 -0.00060 -0.00060 1.85273 D65 1.79161 0.00000 0.00000 -0.00067 -0.00067 1.79095 D66 -0.00157 0.00002 0.00000 -0.00028 -0.00028 -0.00184 D67 -2.63864 0.00001 0.00000 -0.00028 -0.00028 -2.63893 D68 -1.85270 -0.00001 0.00000 -0.00064 -0.00064 -1.85334 D69 2.63730 0.00001 0.00000 -0.00025 -0.00025 2.63705 D70 0.00023 0.00000 0.00000 -0.00026 -0.00026 -0.00003 D71 1.20498 0.00002 0.00000 0.00047 0.00047 1.20545 D72 -1.93904 0.00000 0.00000 0.00037 0.00037 -1.93867 D73 -0.45665 0.00000 0.00000 0.00026 0.00026 -0.45639 D74 2.68251 -0.00002 0.00000 0.00017 0.00017 2.68268 D75 -3.12908 0.00001 0.00000 0.00024 0.00024 -3.12884 D76 0.01008 -0.00001 0.00000 0.00014 0.00014 0.01022 D77 -1.20523 -0.00001 0.00000 0.00032 0.00032 -1.20491 D78 1.93877 0.00000 0.00000 0.00050 0.00050 1.93927 D79 3.12872 0.00000 0.00000 0.00011 0.00011 3.12883 D80 -0.01046 0.00001 0.00000 0.00029 0.00029 -0.01017 D81 0.45794 -0.00001 0.00000 0.00009 0.00009 0.45803 D82 -2.68125 0.00000 0.00000 0.00027 0.00027 -2.68098 D83 0.01676 -0.00002 0.00000 -0.00020 -0.00020 0.01656 D84 -3.12293 -0.00001 0.00000 -0.00006 -0.00006 -3.12299 D85 -0.01662 0.00002 0.00000 0.00004 0.00004 -0.01658 D86 3.12305 0.00000 0.00000 -0.00004 -0.00004 3.12301 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002609 0.001800 NO RMS Displacement 0.000707 0.001200 YES Predicted change in Energy=-4.340170D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202882 0.698537 -0.763191 2 6 0 -1.300127 1.355587 0.072107 3 6 0 -1.301077 -1.355354 0.072981 4 6 0 -2.203308 -0.698222 -0.762702 5 1 0 -2.780957 1.254750 -1.515070 6 1 0 -2.781674 -1.254686 -1.514174 7 6 0 -0.949708 0.761505 1.392552 8 1 0 0.047623 1.146380 1.739870 9 1 0 -1.708094 1.131344 2.138410 10 6 0 -0.949771 -0.760578 1.392914 11 1 0 0.047742 -1.145414 1.739767 12 1 0 -1.707716 -1.129963 2.139448 13 1 0 -1.138144 -2.441190 -0.023698 14 1 0 -1.137133 2.441402 -0.024913 15 6 0 0.411208 -0.705102 -1.092504 16 1 0 0.085612 -1.346730 -1.914689 17 6 0 0.411487 0.704915 -1.092061 18 1 0 0.087577 1.346949 -1.914653 19 6 0 1.508284 1.139171 -0.184715 20 8 0 1.955143 2.217895 0.170766 21 6 0 1.507782 -1.140464 -0.185530 22 8 0 1.954121 -2.219663 0.169180 23 8 0 2.138382 -0.000971 0.353922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394418 0.000000 3 C 2.393930 2.710941 0.000000 4 C 1.396759 2.393903 1.394349 0.000000 5 H 1.099485 2.173053 3.394789 2.171137 0.000000 6 H 2.171188 3.394819 2.172870 1.099487 2.509436 7 C 2.494321 1.489733 2.519090 2.889192 3.471460 8 H 3.395681 2.154444 3.294871 3.838243 4.313611 9 H 2.975135 2.118096 3.258117 3.465400 3.809748 10 C 2.889306 2.519015 1.489764 2.494378 3.983863 11 H 3.838002 3.294366 2.154428 3.395520 4.935209 12 H 3.466110 3.258526 2.118122 2.975649 4.493796 13 H 3.396822 3.801438 1.102241 2.172243 4.310800 14 H 2.172200 1.102259 3.801554 3.396807 2.516122 15 C 2.985317 2.920861 2.170968 2.635244 3.769550 16 H 3.278150 3.629069 2.423595 2.643254 3.891608 17 C 2.634980 2.169858 2.921456 2.985703 3.266949 18 H 2.644334 2.423430 3.630632 3.279919 2.897699 19 C 3.781738 2.828421 3.765842 4.181626 4.492304 20 O 4.524366 3.368989 4.835352 5.164088 5.118626 21 C 4.181464 3.765767 2.828903 3.781652 5.089009 22 O 5.163901 4.835490 3.369362 4.524091 6.109763 23 O 4.536939 3.707157 3.707176 4.536879 5.410163 6 7 8 9 10 6 H 0.000000 7 C 3.983740 0.000000 8 H 4.935468 1.124023 0.000000 9 H 4.493004 1.126159 1.800445 0.000000 10 C 3.471480 1.522083 2.179831 2.170297 0.000000 11 H 4.313429 2.179863 2.291793 2.902671 1.124027 12 H 3.810236 2.170272 2.902174 2.261307 1.126162 13 H 2.516049 3.506925 4.169757 4.214565 2.206067 14 H 4.310857 2.205990 2.489013 2.592723 3.506852 15 C 3.267162 3.190382 3.403310 4.278176 2.834192 16 H 2.896586 4.056400 4.424120 5.077976 3.515085 17 C 3.770212 2.833612 2.889138 3.887211 3.189952 18 H 3.893776 3.515155 3.660241 4.438271 4.056817 19 C 5.089377 2.944848 2.416114 3.967626 3.484249 20 O 6.110260 3.471598 2.692371 4.297850 4.336297 21 C 4.491968 3.485267 3.326993 4.572053 2.945397 22 O 5.117872 4.337767 4.175170 5.340312 3.472613 23 O 5.410040 3.346105 2.758357 4.388839 3.345623 11 12 13 14 15 11 H 0.000000 12 H 1.800449 0.000000 13 H 2.489010 2.592862 0.000000 14 H 4.169325 4.214816 4.882592 0.000000 15 C 2.889246 3.887913 2.560632 3.665733 0.000000 16 H 3.660193 4.438360 2.504249 4.406393 1.092560 17 C 3.402246 4.277903 3.666161 2.559768 1.410018 18 H 4.423601 5.078771 4.407732 2.503769 2.234185 19 C 3.325077 4.570925 4.455164 2.952892 2.330021 20 O 4.172744 5.338576 5.595830 3.106511 3.538856 21 C 2.416302 3.968005 2.952796 4.455462 1.488158 22 O 2.693518 4.298658 3.106184 5.596342 2.503261 23 O 2.757007 4.388074 4.102790 4.103376 2.360313 16 17 18 19 20 16 H 0.000000 17 C 2.234314 0.000000 18 H 2.693680 1.092604 0.000000 19 C 3.346118 1.488226 2.248170 0.000000 20 O 4.533301 2.503340 2.931778 1.220531 0.000000 21 C 2.248356 2.330040 3.345755 2.279635 3.406707 22 O 2.931867 3.538870 4.532887 3.406725 4.437558 23 O 3.342384 2.360362 3.342024 1.409637 2.233940 21 22 23 21 C 0.000000 22 O 1.220535 0.000000 23 O 1.409649 2.233982 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306670 -0.697668 -0.663969 2 6 0 1.370621 -1.355331 0.133336 3 6 0 1.370536 1.355610 0.135162 4 6 0 2.306562 0.699091 -0.662991 5 1 0 2.915336 -1.253411 -1.391665 6 1 0 2.915091 1.256025 -1.389895 7 6 0 0.966061 -0.761837 1.438480 8 1 0 -0.044548 -1.147187 1.744424 9 1 0 1.693319 -1.131670 2.214724 10 6 0 0.965549 0.760246 1.439356 11 1 0 -0.045506 1.144606 1.745089 12 1 0 1.692066 1.129636 2.216507 13 1 0 1.211311 2.441422 0.032240 14 1 0 1.212148 -2.441169 0.029340 15 6 0 -0.292210 0.705162 -1.099866 16 1 0 0.066635 1.347194 -1.907772 17 6 0 -0.291988 -0.704856 -1.099910 18 1 0 0.065661 -1.346485 -1.908725 19 6 0 -1.424956 -1.139818 -0.238511 20 8 0 -1.885636 -2.218826 0.097959 21 6 0 -1.425260 1.139817 -0.238537 22 8 0 -1.886184 2.218732 0.097911 23 8 0 -2.077058 -0.000089 0.274185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200783 0.8808820 0.6754373 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 470.5626631071 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000268 -0.000005 -0.000248 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) = -0.504197566472E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000745 -0.000009917 0.000022709 2 6 -0.000046355 0.000041971 -0.000032002 3 6 0.000018691 0.000017099 0.000006216 4 6 -0.000011062 -0.000015138 0.000005771 5 1 0.000012514 0.000003352 -0.000001716 6 1 0.000003643 0.000008318 -0.000011504 7 6 0.000024254 -0.000025783 0.000016229 8 1 -0.000002484 0.000003222 0.000004617 9 1 -0.000003846 -0.000003987 -0.000000960 10 6 0.000009042 -0.000009115 -0.000007331 11 1 -0.000002322 -0.000000282 0.000003121 12 1 -0.000002483 0.000001348 -0.000002808 13 1 -0.000005962 -0.000001012 0.000000461 14 1 0.000006197 -0.000000093 -0.000003919 15 6 -0.000020887 -0.000096365 0.000021969 16 1 0.000020979 -0.000007707 -0.000005541 17 6 0.000034246 0.000094199 -0.000054848 18 1 -0.000020488 0.000010000 0.000015241 19 6 -0.000006177 -0.000009934 0.000042646 20 8 0.000002801 0.000004505 -0.000012380 21 6 -0.000035673 -0.000006419 0.000029176 22 8 0.000009334 0.000001792 -0.000006147 23 8 0.000016783 -0.000000055 -0.000029000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096365 RMS 0.000023781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083568 RMS 0.000009332 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 16 18 19 23 25 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05305 0.00184 0.00498 0.00803 0.01151 Eigenvalues --- 0.01174 0.01324 0.01519 0.01791 0.02533 Eigenvalues --- 0.02597 0.02829 0.03070 0.03386 0.03656 Eigenvalues --- 0.03827 0.03877 0.03947 0.04109 0.04202 Eigenvalues --- 0.04850 0.05001 0.05193 0.06145 0.06597 Eigenvalues --- 0.06664 0.06872 0.07206 0.08406 0.08734 Eigenvalues --- 0.08830 0.10262 0.10402 0.10751 0.12587 Eigenvalues --- 0.13003 0.14700 0.16198 0.18785 0.28369 Eigenvalues --- 0.28724 0.30304 0.31514 0.32126 0.32198 Eigenvalues --- 0.32243 0.33137 0.33408 0.34754 0.35120 Eigenvalues --- 0.36470 0.36754 0.37157 0.37570 0.38473 Eigenvalues --- 0.40224 0.49013 0.50835 0.59700 0.67653 Eigenvalues --- 0.98651 1.13675 1.15290 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D81 D67 1 -0.55267 -0.54167 -0.16521 0.15262 0.14274 D73 R7 R1 D29 D82 1 -0.14045 0.12605 0.12192 0.11615 0.11503 RFO step: Lambda0=6.622139642D-11 Lambda=-1.16129939D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025153 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63507 -0.00001 0.00000 -0.00005 -0.00005 2.63502 R2 2.63949 0.00001 0.00000 -0.00002 -0.00002 2.63948 R3 2.07772 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81519 0.00003 0.00000 0.00014 0.00014 2.81532 R5 2.08297 0.00000 0.00000 -0.00002 -0.00002 2.08295 R6 4.10044 0.00001 0.00000 0.00061 0.00061 4.10105 R7 2.63494 0.00001 0.00000 0.00006 0.00006 2.63500 R8 2.81525 -0.00001 0.00000 -0.00005 -0.00005 2.81520 R9 2.08293 0.00000 0.00000 0.00002 0.00002 2.08295 R10 4.10254 -0.00001 0.00000 -0.00083 -0.00083 4.10171 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12410 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R14 2.87632 0.00000 0.00000 -0.00002 -0.00002 2.87630 R15 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 R16 2.12814 0.00000 0.00000 0.00001 0.00001 2.12814 R17 2.06464 0.00000 0.00000 0.00003 0.00003 2.06467 R18 2.66455 0.00008 0.00000 0.00008 0.00008 2.66463 R19 2.81221 -0.00001 0.00000 0.00002 0.00002 2.81223 R20 2.06472 0.00000 0.00000 -0.00005 -0.00005 2.06468 R21 2.81234 0.00001 0.00000 0.00001 0.00001 2.81235 R22 2.30647 0.00000 0.00000 0.00001 0.00001 2.30647 R23 2.66383 0.00001 0.00000 -0.00003 -0.00003 2.66379 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66385 0.00001 0.00000 -0.00003 -0.00003 2.66382 A1 2.06143 0.00001 0.00000 0.00015 0.00015 2.06158 A2 2.10791 -0.00001 0.00000 -0.00021 -0.00021 2.10770 A3 2.10130 0.00000 0.00000 0.00004 0.00004 2.10133 A4 2.08902 -0.00001 0.00000 0.00001 0.00001 2.08902 A5 2.10270 0.00001 0.00000 0.00000 0.00000 2.10271 A6 1.61881 0.00000 0.00000 -0.00004 -0.00004 1.61876 A7 2.02202 0.00001 0.00000 0.00006 0.00006 2.02209 A8 1.74205 0.00000 0.00000 -0.00035 -0.00035 1.74170 A9 1.70271 0.00000 0.00000 0.00021 0.00021 1.70291 A10 2.08914 0.00000 0.00000 0.00001 0.00001 2.08915 A11 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A12 1.61825 0.00000 0.00000 -0.00001 -0.00001 1.61824 A13 2.02212 0.00000 0.00000 -0.00008 -0.00008 2.02204 A14 1.74171 0.00001 0.00000 0.00019 0.00019 1.74190 A15 1.70256 0.00000 0.00000 -0.00001 -0.00001 1.70256 A16 2.06155 0.00000 0.00000 -0.00010 -0.00010 2.06146 A17 2.10138 -0.00001 0.00000 -0.00008 -0.00008 2.10130 A18 2.10771 0.00001 0.00000 0.00018 0.00018 2.10789 A19 1.92415 0.00000 0.00000 0.00000 0.00000 1.92414 A20 1.87305 0.00000 0.00000 0.00000 0.00000 1.87305 A21 1.98121 0.00000 0.00000 0.00002 0.00002 1.98123 A22 1.85503 0.00000 0.00000 -0.00004 -0.00004 1.85500 A23 1.92024 0.00000 0.00000 -0.00001 -0.00001 1.92023 A24 1.90522 0.00000 0.00000 0.00002 0.00002 1.90524 A25 1.98127 0.00000 0.00000 0.00002 0.00002 1.98128 A26 1.92409 0.00000 0.00000 0.00002 0.00002 1.92410 A27 1.87305 0.00000 0.00000 -0.00003 -0.00003 1.87301 A28 1.92028 0.00000 0.00000 0.00000 0.00000 1.92027 A29 1.90518 0.00000 0.00000 -0.00001 -0.00001 1.90517 A30 1.85503 0.00000 0.00000 0.00001 0.00001 1.85504 A31 1.56384 0.00000 0.00000 0.00044 0.00044 1.56429 A32 1.87497 0.00000 0.00000 0.00023 0.00023 1.87520 A33 1.73794 0.00001 0.00000 -0.00008 -0.00008 1.73786 A34 2.19884 0.00000 0.00000 -0.00013 -0.00013 2.19872 A35 2.10183 0.00000 0.00000 -0.00020 -0.00020 2.10164 A36 1.86734 0.00000 0.00000 0.00000 0.00000 1.86734 A37 1.87536 -0.00001 0.00000 -0.00021 -0.00021 1.87516 A38 1.56467 -0.00001 0.00000 -0.00046 -0.00046 1.56421 A39 1.73832 0.00001 0.00000 0.00022 0.00022 1.73853 A40 2.19854 0.00001 0.00000 0.00020 0.00020 2.19875 A41 1.86725 -0.00001 0.00000 -0.00005 -0.00005 1.86720 A42 2.10138 0.00001 0.00000 0.00010 0.00010 2.10148 A43 2.35362 -0.00001 0.00000 -0.00005 -0.00005 2.35357 A44 1.90327 0.00000 0.00000 0.00004 0.00004 1.90331 A45 2.02629 0.00001 0.00000 0.00001 0.00001 2.02630 A46 2.35359 0.00000 0.00000 0.00002 0.00002 2.35360 A47 1.90327 0.00000 0.00000 0.00000 0.00000 1.90327 A48 2.02633 0.00000 0.00000 -0.00002 -0.00002 2.02631 A49 1.88349 0.00002 0.00000 0.00001 0.00001 1.88350 D1 -0.59994 0.00001 0.00000 0.00015 0.00015 -0.59979 D2 2.94944 0.00000 0.00000 -0.00007 -0.00007 2.94937 D3 1.19657 0.00000 0.00000 -0.00028 -0.00028 1.19629 D4 2.71055 0.00001 0.00000 0.00033 0.00033 2.71088 D5 -0.02326 0.00000 0.00000 0.00011 0.00011 -0.02315 D6 -1.77613 0.00001 0.00000 -0.00010 -0.00010 -1.77623 D7 0.00002 0.00000 0.00000 0.00019 0.00019 0.00022 D8 -2.97334 0.00000 0.00000 0.00014 0.00014 -2.97320 D9 2.97339 0.00000 0.00000 -0.00001 -0.00001 2.97338 D10 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D11 2.73774 0.00000 0.00000 -0.00058 -0.00058 2.73716 D12 -1.53227 0.00000 0.00000 -0.00063 -0.00063 -1.53290 D13 0.57443 -0.00001 0.00000 -0.00058 -0.00058 0.57385 D14 -0.79343 0.00001 0.00000 -0.00039 -0.00039 -0.79381 D15 1.21975 0.00001 0.00000 -0.00043 -0.00043 1.21932 D16 -2.95674 0.00000 0.00000 -0.00039 -0.00039 -2.95713 D17 1.01164 0.00000 0.00000 -0.00032 -0.00032 1.01132 D18 3.02481 0.00000 0.00000 -0.00036 -0.00036 3.02445 D19 -1.15168 0.00000 0.00000 -0.00032 -0.00032 -1.15200 D20 -1.03568 0.00000 0.00000 0.00024 0.00024 -1.03544 D21 1.19591 0.00001 0.00000 0.00023 0.00023 1.19614 D22 -2.97875 0.00001 0.00000 0.00027 0.00027 -2.97848 D23 1.07214 -0.00001 0.00000 0.00018 0.00018 1.07232 D24 -2.97946 0.00000 0.00000 0.00017 0.00017 -2.97929 D25 -0.87093 0.00000 0.00000 0.00021 0.00021 -0.87072 D26 3.13151 0.00000 0.00000 0.00022 0.00022 3.13172 D27 -0.92009 0.00000 0.00000 0.00021 0.00021 -0.91988 D28 1.18844 0.00001 0.00000 0.00024 0.00024 1.18868 D29 0.59955 0.00000 0.00000 -0.00006 -0.00006 0.59949 D30 -2.71091 0.00000 0.00000 -0.00003 -0.00003 -2.71095 D31 -2.94864 0.00000 0.00000 -0.00026 -0.00026 -2.94890 D32 0.02408 -0.00001 0.00000 -0.00024 -0.00024 0.02385 D33 -1.19625 -0.00001 0.00000 -0.00028 -0.00028 -1.19653 D34 1.77647 -0.00001 0.00000 -0.00025 -0.00025 1.77622 D35 -0.57339 0.00000 0.00000 -0.00038 -0.00038 -0.57378 D36 -2.73675 0.00000 0.00000 -0.00041 -0.00041 -2.73716 D37 1.53330 0.00000 0.00000 -0.00041 -0.00041 1.53289 D38 2.95662 0.00000 0.00000 -0.00020 -0.00020 2.95642 D39 0.79326 0.00000 0.00000 -0.00023 -0.00023 0.79303 D40 -1.21988 0.00000 0.00000 -0.00023 -0.00023 -1.22011 D41 1.15188 0.00001 0.00000 -0.00027 -0.00027 1.15160 D42 -1.01148 0.00000 0.00000 -0.00030 -0.00030 -1.01178 D43 -3.02462 0.00000 0.00000 -0.00030 -0.00030 -3.02492 D44 -1.19483 -0.00001 0.00000 0.00011 0.00011 -1.19472 D45 1.03667 0.00000 0.00000 0.00020 0.00020 1.03687 D46 2.97956 0.00000 0.00000 0.00024 0.00024 2.97979 D47 2.98060 -0.00001 0.00000 0.00007 0.00007 2.98067 D48 -1.07109 0.00000 0.00000 0.00016 0.00016 -1.07093 D49 0.87179 0.00000 0.00000 0.00019 0.00019 0.87199 D50 0.92125 -0.00001 0.00000 0.00011 0.00011 0.92136 D51 -3.13044 0.00000 0.00000 0.00020 0.00020 -3.13024 D52 -1.18755 0.00000 0.00000 0.00023 0.00023 -1.18732 D53 -0.00064 0.00000 0.00000 0.00062 0.00062 -0.00002 D54 2.16479 0.00001 0.00000 0.00065 0.00065 2.16545 D55 -2.08912 0.00000 0.00000 0.00066 0.00066 -2.08846 D56 -2.16608 0.00000 0.00000 0.00062 0.00062 -2.16546 D57 -0.00064 0.00000 0.00000 0.00065 0.00065 0.00000 D58 2.02863 0.00000 0.00000 0.00066 0.00066 2.02928 D59 2.08783 0.00000 0.00000 0.00065 0.00065 2.08849 D60 -2.02992 0.00000 0.00000 0.00069 0.00069 -2.02923 D61 -0.00065 0.00000 0.00000 0.00069 0.00069 0.00005 D62 -0.00058 0.00000 0.00000 -0.00018 -0.00018 -0.00075 D63 -1.79337 0.00001 0.00000 0.00050 0.00050 -1.79287 D64 1.85273 0.00000 0.00000 -0.00004 -0.00004 1.85270 D65 1.79095 0.00000 0.00000 0.00053 0.00053 1.79148 D66 -0.00184 0.00001 0.00000 0.00121 0.00121 -0.00064 D67 -2.63893 0.00001 0.00000 0.00067 0.00067 -2.63825 D68 -1.85334 0.00000 0.00000 -0.00017 -0.00017 -1.85352 D69 2.63705 0.00001 0.00000 0.00050 0.00050 2.63755 D70 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D71 1.20545 0.00001 0.00000 0.00004 0.00004 1.20549 D72 -1.93867 -0.00001 0.00000 -0.00026 -0.00026 -1.93893 D73 -0.45639 0.00000 0.00000 -0.00039 -0.00039 -0.45677 D74 2.68268 -0.00001 0.00000 -0.00068 -0.00068 2.68199 D75 -3.12884 0.00001 0.00000 0.00025 0.00025 -3.12859 D76 0.01022 -0.00001 0.00000 -0.00004 -0.00004 0.01018 D77 -1.20491 -0.00001 0.00000 -0.00041 -0.00041 -1.20532 D78 1.93927 0.00000 0.00000 -0.00005 -0.00005 1.93922 D79 3.12883 0.00000 0.00000 -0.00026 -0.00026 3.12857 D80 -0.01017 0.00001 0.00000 0.00010 0.00010 -0.01007 D81 0.45803 -0.00001 0.00000 -0.00080 -0.00080 0.45723 D82 -2.68098 0.00000 0.00000 -0.00044 -0.00044 -2.68142 D83 0.01656 -0.00001 0.00000 -0.00012 -0.00012 0.01644 D84 -3.12299 -0.00001 0.00000 0.00016 0.00016 -3.12282 D85 -0.01658 0.00001 0.00000 0.00010 0.00010 -0.01648 D86 3.12301 0.00000 0.00000 -0.00013 -0.00013 3.12288 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001247 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-5.803299D-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) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4897 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1023 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1699 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3943 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4898 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1022 -DE/DX = 0.0 ! ! R10 R(3,15) 2.171 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,8) 1.124 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1262 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5221 -DE/DX = 0.0 ! ! R15 R(10,11) 1.124 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R18 R(15,17) 1.41 -DE/DX = 0.0001 ! ! R19 R(15,21) 1.4882 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4882 -DE/DX = 0.0 ! ! R22 R(19,20) 1.2205 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R24 R(21,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(21,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1114 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7743 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3954 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.6919 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.4761 -DE/DX = 0.0 ! ! A6 A(1,2,17) 92.751 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.8533 -DE/DX = 0.0 ! ! A8 A(7,2,17) 99.8123 -DE/DX = 0.0 ! ! A9 A(14,2,17) 97.5578 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.6989 -DE/DX = 0.0 ! ! A11 A(4,3,13) 120.4873 -DE/DX = 0.0 ! ! A12 A(4,3,15) 92.719 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.8588 -DE/DX = 0.0 ! ! A14 A(10,3,15) 99.7924 -DE/DX = 0.0 ! ! A15 A(13,3,15) 97.5498 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1184 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.4 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7628 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.2456 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.3178 -DE/DX = 0.0 ! ! A21 A(2,7,10) 113.5148 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.2856 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.0214 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1609 -DE/DX = 0.0 ! ! A25 A(3,10,7) 113.5182 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.242 -DE/DX = 0.0 ! ! A27 A(3,10,12) 107.3176 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.0237 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1589 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.2854 -DE/DX = 0.0 ! ! A31 A(3,15,16) 89.6017 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.4281 -DE/DX = 0.0 ! ! A33 A(3,15,21) 99.5766 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.9844 -DE/DX = 0.0 ! ! A35 A(16,15,21) 120.4261 -DE/DX = 0.0 ! ! A36 A(17,15,21) 106.9905 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.4505 -DE/DX = 0.0 ! ! A38 A(2,17,18) 89.6489 -DE/DX = 0.0 ! ! A39 A(2,17,19) 99.5981 -DE/DX = 0.0 ! ! A40 A(15,17,18) 125.9672 -DE/DX = 0.0 ! ! A41 A(15,17,19) 106.9856 -DE/DX = 0.0 ! ! A42 A(18,17,19) 120.4 -DE/DX = 0.0 ! ! A43 A(17,19,20) 134.8526 -DE/DX = 0.0 ! ! A44 A(17,19,23) 109.0494 -DE/DX = 0.0 ! ! A45 A(20,19,23) 116.0978 -DE/DX = 0.0 ! ! A46 A(15,21,22) 134.8505 -DE/DX = 0.0 ! ! A47 A(15,21,23) 109.0493 -DE/DX = 0.0 ! ! A48 A(22,21,23) 116.1001 -DE/DX = 0.0 ! ! A49 A(19,23,21) 107.916 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -34.3738 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 168.9904 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 68.5587 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 155.3028 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.3329 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -101.7647 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0013 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -170.3597 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 170.3628 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0017 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.8612 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -87.7926 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 32.9124 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -45.46 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 69.8863 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -169.4087 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 57.9626 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 173.3089 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -65.9862 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -59.3403 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 68.5204 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) -170.6697 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 61.4288 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -170.7106 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) -49.9006 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) 179.4221 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -52.7173 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) 68.0927 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 34.3515 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -155.324 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -168.9448 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.3798 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -68.5401 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 101.7845 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -32.853 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.8045 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 87.8514 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 169.4019 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 45.4504 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -69.8937 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 65.9977 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -57.9537 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -173.2979 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -68.4586 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 59.3967 -DE/DX = 0.0 ! ! D46 D(4,3,15,21) 170.716 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 170.7756 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -61.3692 -DE/DX = 0.0 ! ! D49 D(10,3,15,21) 49.9501 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 52.7836 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) -179.3612 -DE/DX = 0.0 ! ! D52 D(13,3,15,21) -68.0419 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.0365 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.0336 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -119.6976 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.107 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0369 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.2319 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 119.6241 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.3058 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.037 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0331 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -102.7525 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 106.1539 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 102.6138 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.1057 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -151.1993 -DE/DX = 0.0 ! ! D68 D(21,15,17,2) -106.1887 -DE/DX = 0.0 ! ! D69 D(21,15,17,18) 151.0919 -DE/DX = 0.0 ! ! D70 D(21,15,17,19) -0.0018 -DE/DX = 0.0 ! ! D71 D(3,15,21,22) 69.0671 -DE/DX = 0.0 ! ! D72 D(3,15,21,23) -111.0779 -DE/DX = 0.0 ! ! D73 D(16,15,21,22) -26.149 -DE/DX = 0.0 ! ! D74 D(16,15,21,23) 153.706 -DE/DX = 0.0 ! ! D75 D(17,15,21,22) -179.2693 -DE/DX = 0.0 ! ! D76 D(17,15,21,23) 0.5857 -DE/DX = 0.0 ! ! D77 D(2,17,19,20) -69.0361 -DE/DX = 0.0 ! ! D78 D(2,17,19,23) 111.1122 -DE/DX = 0.0 ! ! D79 D(15,17,19,20) 179.269 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) -0.5827 -DE/DX = 0.0 ! ! D81 D(18,17,19,20) 26.243 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) -153.6087 -DE/DX = 0.0 ! ! D83 D(17,19,23,21) 0.949 -DE/DX = 0.0 ! ! D84 D(20,19,23,21) -178.9339 -DE/DX = 0.0 ! ! D85 D(15,21,23,19) -0.9501 -DE/DX = 0.0 ! ! D86 D(22,21,23,19) 178.9354 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202882 0.698537 -0.763191 2 6 0 -1.300127 1.355587 0.072107 3 6 0 -1.301077 -1.355354 0.072981 4 6 0 -2.203308 -0.698222 -0.762702 5 1 0 -2.780957 1.254750 -1.515070 6 1 0 -2.781674 -1.254686 -1.514174 7 6 0 -0.949708 0.761505 1.392552 8 1 0 0.047623 1.146380 1.739870 9 1 0 -1.708094 1.131344 2.138410 10 6 0 -0.949771 -0.760578 1.392914 11 1 0 0.047742 -1.145414 1.739767 12 1 0 -1.707716 -1.129963 2.139448 13 1 0 -1.138144 -2.441190 -0.023698 14 1 0 -1.137133 2.441402 -0.024913 15 6 0 0.411208 -0.705102 -1.092504 16 1 0 0.085612 -1.346730 -1.914689 17 6 0 0.411487 0.704915 -1.092061 18 1 0 0.087577 1.346949 -1.914653 19 6 0 1.508284 1.139171 -0.184715 20 8 0 1.955143 2.217895 0.170766 21 6 0 1.507782 -1.140464 -0.185530 22 8 0 1.954121 -2.219663 0.169180 23 8 0 2.138382 -0.000971 0.353922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394418 0.000000 3 C 2.393930 2.710941 0.000000 4 C 1.396759 2.393903 1.394349 0.000000 5 H 1.099485 2.173053 3.394789 2.171137 0.000000 6 H 2.171188 3.394819 2.172870 1.099487 2.509436 7 C 2.494321 1.489733 2.519090 2.889192 3.471460 8 H 3.395681 2.154444 3.294871 3.838243 4.313611 9 H 2.975135 2.118096 3.258117 3.465400 3.809748 10 C 2.889306 2.519015 1.489764 2.494378 3.983863 11 H 3.838002 3.294366 2.154428 3.395520 4.935209 12 H 3.466110 3.258526 2.118122 2.975649 4.493796 13 H 3.396822 3.801438 1.102241 2.172243 4.310800 14 H 2.172200 1.102259 3.801554 3.396807 2.516122 15 C 2.985317 2.920861 2.170968 2.635244 3.769550 16 H 3.278150 3.629069 2.423595 2.643254 3.891608 17 C 2.634980 2.169858 2.921456 2.985703 3.266949 18 H 2.644334 2.423430 3.630632 3.279919 2.897699 19 C 3.781738 2.828421 3.765842 4.181626 4.492304 20 O 4.524366 3.368989 4.835352 5.164088 5.118626 21 C 4.181464 3.765767 2.828903 3.781652 5.089009 22 O 5.163901 4.835490 3.369362 4.524091 6.109763 23 O 4.536939 3.707157 3.707176 4.536879 5.410163 6 7 8 9 10 6 H 0.000000 7 C 3.983740 0.000000 8 H 4.935468 1.124023 0.000000 9 H 4.493004 1.126159 1.800445 0.000000 10 C 3.471480 1.522083 2.179831 2.170297 0.000000 11 H 4.313429 2.179863 2.291793 2.902671 1.124027 12 H 3.810236 2.170272 2.902174 2.261307 1.126162 13 H 2.516049 3.506925 4.169757 4.214565 2.206067 14 H 4.310857 2.205990 2.489013 2.592723 3.506852 15 C 3.267162 3.190382 3.403310 4.278176 2.834192 16 H 2.896586 4.056400 4.424120 5.077976 3.515085 17 C 3.770212 2.833612 2.889138 3.887211 3.189952 18 H 3.893776 3.515155 3.660241 4.438271 4.056817 19 C 5.089377 2.944848 2.416114 3.967626 3.484249 20 O 6.110260 3.471598 2.692371 4.297850 4.336297 21 C 4.491968 3.485267 3.326993 4.572053 2.945397 22 O 5.117872 4.337767 4.175170 5.340312 3.472613 23 O 5.410040 3.346105 2.758357 4.388839 3.345623 11 12 13 14 15 11 H 0.000000 12 H 1.800449 0.000000 13 H 2.489010 2.592862 0.000000 14 H 4.169325 4.214816 4.882592 0.000000 15 C 2.889246 3.887913 2.560632 3.665733 0.000000 16 H 3.660193 4.438360 2.504249 4.406393 1.092560 17 C 3.402246 4.277903 3.666161 2.559768 1.410018 18 H 4.423601 5.078771 4.407732 2.503769 2.234185 19 C 3.325077 4.570925 4.455164 2.952892 2.330021 20 O 4.172744 5.338576 5.595830 3.106511 3.538856 21 C 2.416302 3.968005 2.952796 4.455462 1.488158 22 O 2.693518 4.298658 3.106184 5.596342 2.503261 23 O 2.757007 4.388074 4.102790 4.103376 2.360313 16 17 18 19 20 16 H 0.000000 17 C 2.234314 0.000000 18 H 2.693680 1.092604 0.000000 19 C 3.346118 1.488226 2.248170 0.000000 20 O 4.533301 2.503340 2.931778 1.220531 0.000000 21 C 2.248356 2.330040 3.345755 2.279635 3.406707 22 O 2.931867 3.538870 4.532887 3.406725 4.437558 23 O 3.342384 2.360362 3.342024 1.409637 2.233940 21 22 23 21 C 0.000000 22 O 1.220535 0.000000 23 O 1.409649 2.233982 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306670 -0.697668 -0.663969 2 6 0 1.370621 -1.355331 0.133336 3 6 0 1.370536 1.355610 0.135162 4 6 0 2.306562 0.699091 -0.662991 5 1 0 2.915336 -1.253411 -1.391665 6 1 0 2.915091 1.256025 -1.389895 7 6 0 0.966061 -0.761837 1.438480 8 1 0 -0.044548 -1.147187 1.744424 9 1 0 1.693319 -1.131670 2.214724 10 6 0 0.965549 0.760246 1.439356 11 1 0 -0.045506 1.144606 1.745089 12 1 0 1.692066 1.129636 2.216507 13 1 0 1.211311 2.441422 0.032240 14 1 0 1.212148 -2.441169 0.029340 15 6 0 -0.292210 0.705162 -1.099866 16 1 0 0.066635 1.347194 -1.907772 17 6 0 -0.291988 -0.704856 -1.099910 18 1 0 0.065661 -1.346485 -1.908725 19 6 0 -1.424956 -1.139818 -0.238511 20 8 0 -1.885636 -2.218826 0.097959 21 6 0 -1.425260 1.139817 -0.238537 22 8 0 -1.886184 2.218732 0.097911 23 8 0 -2.077058 -0.000089 0.274185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200783 0.8808820 0.6754373 ********************************************************************** 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 -1.45666 -1.44457 -1.36912 -1.23241 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97164 -0.89235 -0.86946 Alpha occ. eigenvalues -- -0.83226 -0.81030 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11565 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13833 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15897 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148902 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080771 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080675 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149034 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859912 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859924 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 4.151502 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892505 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897103 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151524 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892505 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897082 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861871 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861912 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205406 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829352 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.204957 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829417 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677320 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263238 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677272 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263269 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264547 Mulliken charges: 1 1 C -0.148902 2 C -0.080771 3 C -0.080675 4 C -0.149034 5 H 0.140088 6 H 0.140076 7 C -0.151502 8 H 0.107495 9 H 0.102897 10 C -0.151524 11 H 0.107495 12 H 0.102918 13 H 0.138129 14 H 0.138088 15 C -0.205406 16 H 0.170648 17 C -0.204957 18 H 0.170583 19 C 0.322680 20 O -0.263238 21 C 0.322728 22 O -0.263269 23 O -0.264547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008813 2 C 0.057316 3 C 0.057454 4 C -0.008959 7 C 0.058890 10 C 0.058888 15 C -0.034757 17 C -0.034374 19 C 0.322680 20 O -0.263238 21 C 0.322728 22 O -0.263269 23 O -0.264547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2717 Y= -0.0002 Z= -1.7790 Tot= 5.5638 N-N= 4.705626631071D+02 E-N=-8.432767303475D+02 KE=-4.715056560335D+01 1|1| IMPERIAL COLLEGE-CHWS-122|FTS|RAM1|ZDO|C10H10O3|DA1111|20-Mar-201 4|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,-2.2028815174,0.6985371773,-0.76319094|C,-1.3001268469 ,1.3555870077,0.0721067464|C,-1.3010767553,-1.3553535311,0.0729814156| C,-2.2033077859,-0.6982219196,-0.762701516|H,-2.7809574215,1.254749824 4,-1.5150700056|H,-2.7816744214,-1.2546863725,-1.5141738639|C,-0.94970 80056,0.7615047331,1.3925522254|H,0.0476228959,1.1463798082,1.73986977 52|H,-1.7080939888,1.1313442328,2.1384102651|C,-0.9497707894,-0.760578 1282,1.392913849|H,0.0477415074,-1.1454135423,1.7397673354|H,-1.707716 2761,-1.1299629867,2.1394483626|H,-1.1381439055,-2.4411899591,-0.02369 80603|H,-1.137132824,2.4414020116,-0.0249128605|C,0.4112083905,-0.7051 024231,-1.0925039953|H,0.0856115723,-1.3467301024,-1.9146887246|C,0.41 14871358,0.7049154082,-1.0920608683|H,0.087577085,1.3469490776,-1.9146 53476|C,1.5082839965,1.1391705486,-0.1847147809|O,1.9551425702,2.21789 51169,0.1707661374|C,1.5077821592,-1.1404641756,-0.1855301337|O,1.9541 211071,-2.2196625586,0.1691797013|O,2.138381518,-0.000971077,0.3539224 517||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=4.073e-009| RMSF=2.378e-005|Dipole=-2.0435626,0.0010715,-0.784502|PG=C01 [X(C10H10 O3)]||@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 17:01:21 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2028815174,0.6985371773,-0.76319094 C,0,-1.3001268469,1.3555870077,0.0721067464 C,0,-1.3010767553,-1.3553535311,0.0729814156 C,0,-2.2033077859,-0.6982219196,-0.762701516 H,0,-2.7809574215,1.2547498244,-1.5150700056 H,0,-2.7816744214,-1.2546863725,-1.5141738639 C,0,-0.9497080056,0.7615047331,1.3925522254 H,0,0.0476228959,1.1463798082,1.7398697752 H,0,-1.7080939888,1.1313442328,2.1384102651 C,0,-0.9497707894,-0.7605781282,1.392913849 H,0,0.0477415074,-1.1454135423,1.7397673354 H,0,-1.7077162761,-1.1299629867,2.1394483626 H,0,-1.1381439055,-2.4411899591,-0.0236980603 H,0,-1.137132824,2.4414020116,-0.0249128605 C,0,0.4112083905,-0.7051024231,-1.0925039953 H,0,0.0856115723,-1.3467301024,-1.9146887246 C,0,0.4114871358,0.7049154082,-1.0920608683 H,0,0.087577085,1.3469490776,-1.914653476 C,0,1.5082839965,1.1391705486,-0.1847147809 O,0,1.9551425702,2.2178951169,0.1707661374 C,0,1.5077821592,-1.1404641756,-0.1855301337 O,0,1.9541211071,-2.2196625586,0.1691797013 O,0,2.138381518,-0.000971077,0.3539224517 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) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4897 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.1023 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1699 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3943 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4898 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.171 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.124 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.124 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0926 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.41 calculate D2E/DX2 analytically ! ! R19 R(15,21) 1.4882 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4882 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1114 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7743 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3954 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.6919 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.4761 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 92.751 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.8533 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 99.8123 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 97.5578 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 119.6989 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.4873 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 92.719 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.8588 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 99.7924 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 97.5498 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1184 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.4 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7628 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.2456 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.3178 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 113.5148 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.2856 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.0214 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.1609 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 113.5182 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.242 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 107.3176 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.0237 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.1589 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.2854 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 89.6017 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.4281 calculate D2E/DX2 analytically ! ! A33 A(3,15,21) 99.5766 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 125.9844 calculate D2E/DX2 analytically ! ! A35 A(16,15,21) 120.4261 calculate D2E/DX2 analytically ! ! A36 A(17,15,21) 106.9905 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.4505 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 89.6489 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 99.5981 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 125.9672 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 106.9856 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 120.4 calculate D2E/DX2 analytically ! ! A43 A(17,19,20) 134.8526 calculate D2E/DX2 analytically ! ! A44 A(17,19,23) 109.0494 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 116.0978 calculate D2E/DX2 analytically ! ! A46 A(15,21,22) 134.8505 calculate D2E/DX2 analytically ! ! A47 A(15,21,23) 109.0493 calculate D2E/DX2 analytically ! ! A48 A(22,21,23) 116.1001 calculate D2E/DX2 analytically ! ! A49 A(19,23,21) 107.916 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -34.3738 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 168.9904 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 68.5587 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 155.3028 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -1.3329 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -101.7647 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0013 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -170.3597 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 170.3628 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0017 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 156.8612 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -87.7926 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 32.9124 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -45.46 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 69.8863 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -169.4087 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 57.9626 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 173.3089 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -65.9862 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -59.3403 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 68.5204 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) -170.6697 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 61.4288 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -170.7106 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) -49.9006 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) 179.4221 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -52.7173 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) 68.0927 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 34.3515 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -155.324 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -168.9448 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 1.3798 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -68.5401 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 101.7845 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -32.853 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -156.8045 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 87.8514 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 169.4019 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 45.4504 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -69.8937 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 65.9977 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -57.9537 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -173.2979 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -68.4586 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 59.3967 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,21) 170.716 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 170.7756 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -61.3692 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,21) 49.9501 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 52.7836 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) -179.3612 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,21) -68.0419 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) -0.0365 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.0336 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -119.6976 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.107 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0369 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 116.2319 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 119.6241 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -116.3058 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.037 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0331 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -102.7525 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 106.1539 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 102.6138 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.1057 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -151.1993 calculate D2E/DX2 analytically ! ! D68 D(21,15,17,2) -106.1887 calculate D2E/DX2 analytically ! ! D69 D(21,15,17,18) 151.0919 calculate D2E/DX2 analytically ! ! D70 D(21,15,17,19) -0.0018 calculate D2E/DX2 analytically ! ! D71 D(3,15,21,22) 69.0671 calculate D2E/DX2 analytically ! ! D72 D(3,15,21,23) -111.0779 calculate D2E/DX2 analytically ! ! D73 D(16,15,21,22) -26.149 calculate D2E/DX2 analytically ! ! D74 D(16,15,21,23) 153.706 calculate D2E/DX2 analytically ! ! D75 D(17,15,21,22) -179.2693 calculate D2E/DX2 analytically ! ! D76 D(17,15,21,23) 0.5857 calculate D2E/DX2 analytically ! ! D77 D(2,17,19,20) -69.0361 calculate D2E/DX2 analytically ! ! D78 D(2,17,19,23) 111.1122 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,20) 179.269 calculate D2E/DX2 analytically ! ! D80 D(15,17,19,23) -0.5827 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,20) 26.243 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,23) -153.6087 calculate D2E/DX2 analytically ! ! D83 D(17,19,23,21) 0.949 calculate D2E/DX2 analytically ! ! D84 D(20,19,23,21) -178.9339 calculate D2E/DX2 analytically ! ! D85 D(15,21,23,19) -0.9501 calculate D2E/DX2 analytically ! ! D86 D(22,21,23,19) 178.9354 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 -2.202882 0.698537 -0.763191 2 6 0 -1.300127 1.355587 0.072107 3 6 0 -1.301077 -1.355354 0.072981 4 6 0 -2.203308 -0.698222 -0.762702 5 1 0 -2.780957 1.254750 -1.515070 6 1 0 -2.781674 -1.254686 -1.514174 7 6 0 -0.949708 0.761505 1.392552 8 1 0 0.047623 1.146380 1.739870 9 1 0 -1.708094 1.131344 2.138410 10 6 0 -0.949771 -0.760578 1.392914 11 1 0 0.047742 -1.145414 1.739767 12 1 0 -1.707716 -1.129963 2.139448 13 1 0 -1.138144 -2.441190 -0.023698 14 1 0 -1.137133 2.441402 -0.024913 15 6 0 0.411208 -0.705102 -1.092504 16 1 0 0.085612 -1.346730 -1.914689 17 6 0 0.411487 0.704915 -1.092061 18 1 0 0.087577 1.346949 -1.914653 19 6 0 1.508284 1.139171 -0.184715 20 8 0 1.955143 2.217895 0.170766 21 6 0 1.507782 -1.140464 -0.185530 22 8 0 1.954121 -2.219663 0.169180 23 8 0 2.138382 -0.000971 0.353922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394418 0.000000 3 C 2.393930 2.710941 0.000000 4 C 1.396759 2.393903 1.394349 0.000000 5 H 1.099485 2.173053 3.394789 2.171137 0.000000 6 H 2.171188 3.394819 2.172870 1.099487 2.509436 7 C 2.494321 1.489733 2.519090 2.889192 3.471460 8 H 3.395681 2.154444 3.294871 3.838243 4.313611 9 H 2.975135 2.118096 3.258117 3.465400 3.809748 10 C 2.889306 2.519015 1.489764 2.494378 3.983863 11 H 3.838002 3.294366 2.154428 3.395520 4.935209 12 H 3.466110 3.258526 2.118122 2.975649 4.493796 13 H 3.396822 3.801438 1.102241 2.172243 4.310800 14 H 2.172200 1.102259 3.801554 3.396807 2.516122 15 C 2.985317 2.920861 2.170968 2.635244 3.769550 16 H 3.278150 3.629069 2.423595 2.643254 3.891608 17 C 2.634980 2.169858 2.921456 2.985703 3.266949 18 H 2.644334 2.423430 3.630632 3.279919 2.897699 19 C 3.781738 2.828421 3.765842 4.181626 4.492304 20 O 4.524366 3.368989 4.835352 5.164088 5.118626 21 C 4.181464 3.765767 2.828903 3.781652 5.089009 22 O 5.163901 4.835490 3.369362 4.524091 6.109763 23 O 4.536939 3.707157 3.707176 4.536879 5.410163 6 7 8 9 10 6 H 0.000000 7 C 3.983740 0.000000 8 H 4.935468 1.124023 0.000000 9 H 4.493004 1.126159 1.800445 0.000000 10 C 3.471480 1.522083 2.179831 2.170297 0.000000 11 H 4.313429 2.179863 2.291793 2.902671 1.124027 12 H 3.810236 2.170272 2.902174 2.261307 1.126162 13 H 2.516049 3.506925 4.169757 4.214565 2.206067 14 H 4.310857 2.205990 2.489013 2.592723 3.506852 15 C 3.267162 3.190382 3.403310 4.278176 2.834192 16 H 2.896586 4.056400 4.424120 5.077976 3.515085 17 C 3.770212 2.833612 2.889138 3.887211 3.189952 18 H 3.893776 3.515155 3.660241 4.438271 4.056817 19 C 5.089377 2.944848 2.416114 3.967626 3.484249 20 O 6.110260 3.471598 2.692371 4.297850 4.336297 21 C 4.491968 3.485267 3.326993 4.572053 2.945397 22 O 5.117872 4.337767 4.175170 5.340312 3.472613 23 O 5.410040 3.346105 2.758357 4.388839 3.345623 11 12 13 14 15 11 H 0.000000 12 H 1.800449 0.000000 13 H 2.489010 2.592862 0.000000 14 H 4.169325 4.214816 4.882592 0.000000 15 C 2.889246 3.887913 2.560632 3.665733 0.000000 16 H 3.660193 4.438360 2.504249 4.406393 1.092560 17 C 3.402246 4.277903 3.666161 2.559768 1.410018 18 H 4.423601 5.078771 4.407732 2.503769 2.234185 19 C 3.325077 4.570925 4.455164 2.952892 2.330021 20 O 4.172744 5.338576 5.595830 3.106511 3.538856 21 C 2.416302 3.968005 2.952796 4.455462 1.488158 22 O 2.693518 4.298658 3.106184 5.596342 2.503261 23 O 2.757007 4.388074 4.102790 4.103376 2.360313 16 17 18 19 20 16 H 0.000000 17 C 2.234314 0.000000 18 H 2.693680 1.092604 0.000000 19 C 3.346118 1.488226 2.248170 0.000000 20 O 4.533301 2.503340 2.931778 1.220531 0.000000 21 C 2.248356 2.330040 3.345755 2.279635 3.406707 22 O 2.931867 3.538870 4.532887 3.406725 4.437558 23 O 3.342384 2.360362 3.342024 1.409637 2.233940 21 22 23 21 C 0.000000 22 O 1.220535 0.000000 23 O 1.409649 2.233982 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306670 -0.697668 -0.663969 2 6 0 1.370621 -1.355331 0.133336 3 6 0 1.370536 1.355610 0.135162 4 6 0 2.306562 0.699091 -0.662991 5 1 0 2.915336 -1.253411 -1.391665 6 1 0 2.915091 1.256025 -1.389895 7 6 0 0.966061 -0.761837 1.438480 8 1 0 -0.044548 -1.147187 1.744424 9 1 0 1.693319 -1.131670 2.214724 10 6 0 0.965549 0.760246 1.439356 11 1 0 -0.045506 1.144606 1.745089 12 1 0 1.692066 1.129636 2.216507 13 1 0 1.211311 2.441422 0.032240 14 1 0 1.212148 -2.441169 0.029340 15 6 0 -0.292210 0.705162 -1.099866 16 1 0 0.066635 1.347194 -1.907772 17 6 0 -0.291988 -0.704856 -1.099910 18 1 0 0.065661 -1.346485 -1.908725 19 6 0 -1.424956 -1.139818 -0.238511 20 8 0 -1.885636 -2.218826 0.097959 21 6 0 -1.425260 1.139817 -0.238537 22 8 0 -1.886184 2.218732 0.097911 23 8 0 -2.077058 -0.000089 0.274185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200783 0.8808820 0.6754373 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 470.5626631071 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: "E:\Physical\Part 2 - Diels Alder\endoTSbernyv1.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) = -0.504197566443E-01 A.U. after 2 cycles NFock= 1 Conv=0.67D-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=1.49D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.62D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.80D-08 Max=5.31D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.59D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.58D-09 Max=1.34D-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 -1.45666 -1.44457 -1.36912 -1.23241 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97164 -0.89235 -0.86946 Alpha occ. eigenvalues -- -0.83226 -0.81030 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11565 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13833 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15897 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148901 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080771 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080675 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149034 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859912 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859924 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 4.151502 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892505 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897103 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151524 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892505 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897082 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861871 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861912 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205406 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829352 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.204957 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829417 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677320 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263238 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677272 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263269 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264547 Mulliken charges: 1 1 C -0.148901 2 C -0.080771 3 C -0.080675 4 C -0.149034 5 H 0.140088 6 H 0.140076 7 C -0.151502 8 H 0.107495 9 H 0.102897 10 C -0.151524 11 H 0.107495 12 H 0.102918 13 H 0.138129 14 H 0.138088 15 C -0.205406 16 H 0.170648 17 C -0.204957 18 H 0.170583 19 C 0.322680 20 O -0.263238 21 C 0.322728 22 O -0.263269 23 O -0.264547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008813 2 C 0.057316 3 C 0.057454 4 C -0.008959 7 C 0.058890 10 C 0.058888 15 C -0.034757 17 C -0.034374 19 C 0.322680 20 O -0.263238 21 C 0.322728 22 O -0.263269 23 O -0.264547 APT charges: 1 1 C -0.156778 2 C -0.120053 3 C -0.118961 4 C -0.157356 5 H 0.140681 6 H 0.140651 7 C -0.063062 8 H 0.057114 9 H 0.058126 10 C -0.063290 11 H 0.057115 12 H 0.058178 13 H 0.098321 14 H 0.098399 15 C -0.136875 16 H 0.094529 17 C -0.135182 18 H 0.094349 19 C 1.154639 20 O -0.718062 21 C 1.155329 22 O -0.718224 23 O -0.819606 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016097 2 C -0.021654 3 C -0.020640 4 C -0.016705 7 C 0.052179 10 C 0.052002 15 C -0.042346 17 C -0.040833 19 C 1.154639 20 O -0.718062 21 C 1.155329 22 O -0.718224 23 O -0.819606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2717 Y= -0.0002 Z= -1.7790 Tot= 5.5638 N-N= 4.705626631071D+02 E-N=-8.432767303483D+02 KE=-4.715056560361D+01 Exact polarizability: 112.806 -0.011 122.736 -7.070 0.016 70.266 Approx polarizability: 87.609 -0.017 117.865 -8.109 0.019 51.678 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 --- -812.1642 -2.5852 -1.2650 -0.7128 -0.0046 0.5159 Low frequencies --- 1.0839 60.8426 123.8518 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3353494 16.5314860 8.9830750 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 -- -812.1642 60.8426 123.8518 Red. masses -- 7.0432 4.4892 7.1650 Frc consts -- 2.7372 0.0098 0.0648 IR Inten -- 96.9513 0.5530 0.0413 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 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 8 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 9 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 10 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.05 0.04 0.00 11 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 12 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 13 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 14 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 15 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 16 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 17 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 18 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 19 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 20 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 21 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 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 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.2201 167.5216 218.9421 Red. masses -- 8.3685 14.3946 4.4345 Frc consts -- 0.0956 0.2380 0.1252 IR Inten -- 4.1506 0.3653 0.2169 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 0.24 0.00 0.04 0.10 0.00 0.01 0.14 -0.04 0.10 8 1 0.24 0.01 0.05 0.10 0.00 0.00 0.22 -0.20 0.16 9 1 0.26 -0.01 0.02 0.10 0.00 0.00 0.24 0.18 0.11 10 6 0.24 0.00 0.04 0.10 0.00 0.01 -0.14 -0.04 -0.10 11 1 0.24 -0.01 0.05 0.10 0.00 -0.01 -0.22 -0.20 -0.16 12 1 0.26 0.01 0.02 0.10 0.00 0.00 -0.24 0.18 -0.11 13 1 0.18 0.01 0.04 0.08 0.00 0.01 -0.17 -0.10 -0.16 14 1 0.18 0.00 0.04 0.08 0.00 0.01 0.17 -0.10 0.16 15 6 0.03 0.00 0.20 0.01 0.00 0.09 -0.01 0.10 0.00 16 1 0.04 -0.01 0.20 0.05 0.00 0.10 -0.15 0.09 -0.07 17 6 0.03 0.00 0.20 0.01 0.00 0.09 0.01 0.10 0.00 18 1 0.04 0.01 0.20 0.05 0.00 0.10 0.15 0.09 0.07 19 6 -0.11 0.00 0.03 -0.11 0.00 -0.06 0.04 0.07 -0.03 20 8 -0.29 0.01 -0.19 0.14 0.00 0.29 0.04 0.05 -0.08 21 6 -0.11 0.00 0.03 -0.11 0.00 -0.06 -0.04 0.07 0.03 22 8 -0.29 -0.01 -0.19 0.14 0.00 0.29 -0.04 0.05 0.08 23 8 -0.14 0.00 0.00 -0.52 0.00 -0.59 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 234.7639 257.8575 359.4452 Red. masses -- 3.8325 1.9109 3.0032 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3481 0.1316 2.8092 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 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 8 1 -0.15 -0.01 -0.26 0.27 -0.11 0.28 0.20 0.00 0.24 9 1 -0.23 0.01 -0.05 0.41 0.21 -0.14 0.33 -0.01 -0.12 10 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 11 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 12 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 13 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 14 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 15 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 16 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 17 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 18 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -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 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 21 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 22 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 23 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 10 11 12 A A A Frequencies -- 390.6243 446.5351 500.8272 Red. masses -- 11.0322 7.0443 2.1240 Frc consts -- 0.9918 0.8276 0.3139 IR Inten -- 19.5814 0.0297 0.0483 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 0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 -0.02 8 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 0.08 -0.04 0.11 9 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 0.17 0.01 -0.16 10 6 0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 0.02 11 1 0.06 0.01 0.05 0.05 -0.03 -0.05 -0.08 -0.04 -0.11 12 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 -0.17 0.01 0.16 13 1 -0.12 -0.03 -0.10 0.02 -0.01 0.05 0.10 0.03 0.08 14 1 -0.12 0.03 -0.10 -0.02 -0.01 -0.05 -0.10 0.03 -0.08 15 6 -0.16 -0.02 0.10 -0.21 -0.02 -0.29 0.00 0.01 0.04 16 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 0.02 0.07 0.09 17 6 -0.16 0.02 0.10 0.21 -0.02 0.29 0.00 0.01 -0.04 18 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 -0.02 0.07 -0.09 19 6 -0.13 0.01 0.12 0.14 0.07 0.26 -0.01 -0.02 -0.04 20 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 -0.02 0.01 0.03 21 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 0.01 -0.02 0.04 22 8 0.31 0.28 -0.25 -0.02 -0.01 0.15 0.02 0.01 -0.03 23 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 554.8861 581.9283 601.5212 Red. masses -- 6.2293 5.5738 5.5634 Frc consts -- 1.1301 1.1121 1.1860 IR Inten -- 17.4651 0.4681 1.3389 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 0.00 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 -0.02 -0.05 0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 8 1 -0.03 -0.02 0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 9 1 -0.05 -0.05 0.07 0.01 -0.14 0.19 -0.22 -0.13 0.24 10 6 0.02 -0.05 -0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 11 1 0.03 -0.02 -0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 12 1 0.05 -0.05 -0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 13 1 0.01 0.01 0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 14 1 -0.01 0.01 -0.02 0.01 0.07 -0.10 0.03 0.30 0.06 15 6 -0.19 0.14 0.01 0.05 -0.01 0.02 -0.04 0.01 -0.04 16 1 -0.35 0.34 0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 17 6 0.19 0.14 -0.01 -0.05 -0.01 -0.02 -0.04 -0.01 -0.04 18 1 0.35 0.34 -0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 19 6 0.23 -0.13 -0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 20 8 -0.18 0.10 0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 21 6 -0.23 -0.13 0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 22 8 0.18 0.10 -0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 23 8 0.00 -0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 16 17 18 A A A Frequencies -- 674.2518 698.1021 734.5240 Red. masses -- 6.7833 12.1763 6.0655 Frc consts -- 1.8169 3.4963 1.9281 IR Inten -- 9.2652 0.8752 4.8147 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 0.07 -0.06 0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 7 6 0.06 -0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 8 1 -0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 10 6 0.06 0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 11 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 0.01 -0.01 12 1 -0.05 0.02 0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 13 1 0.23 0.17 0.13 -0.01 0.02 0.01 0.12 0.04 0.10 14 1 0.23 -0.17 0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 15 6 0.05 0.03 0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 16 1 0.29 -0.08 0.12 -0.01 0.25 0.13 0.42 0.22 0.16 17 6 0.05 -0.03 0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 18 1 0.29 0.08 0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 19 6 -0.27 -0.03 -0.33 -0.05 0.39 -0.04 0.09 -0.06 0.30 20 8 0.05 -0.05 0.08 0.13 0.38 -0.07 -0.09 -0.11 -0.02 21 6 -0.27 0.03 -0.32 -0.05 -0.39 -0.04 -0.09 -0.06 -0.30 22 8 0.05 0.05 0.08 0.13 -0.37 -0.07 0.09 -0.11 0.02 23 8 0.13 0.00 0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 771.5528 802.3359 819.7758 Red. masses -- 5.8267 1.1455 1.2140 Frc consts -- 2.0436 0.4345 0.4807 IR Inten -- 7.5805 72.0924 0.3763 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 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 8 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 9 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 10 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 11 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 12 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 13 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 14 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 15 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 16 1 -0.23 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 17 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 18 1 0.24 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 19 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 20 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 22 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 877.5789 891.9348 971.0953 Red. masses -- 1.5090 1.1532 1.4854 Frc consts -- 0.6847 0.5405 0.8253 IR Inten -- 1.2830 13.6404 1.0178 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 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 8 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 9 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 10 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 11 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 12 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.19 13 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.17 0.01 -0.14 14 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 15 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 16 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.33 17 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 18 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.40 0.16 -0.32 19 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 20 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 976.7569 984.8506 996.8639 Red. masses -- 1.3221 1.4602 2.0540 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0534 2.7313 0.1066 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 -0.20 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 0.03 0.03 -0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 8 1 -0.04 0.17 -0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 9 1 -0.03 -0.15 -0.07 -0.03 -0.01 0.04 0.08 -0.14 -0.13 10 6 0.03 -0.03 -0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 11 1 -0.04 -0.17 -0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 12 1 -0.03 0.15 -0.06 0.03 0.00 -0.04 -0.08 -0.14 0.13 13 1 0.37 0.05 0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 14 1 0.37 -0.06 0.27 -0.15 0.03 -0.07 0.34 0.05 0.29 15 6 -0.01 0.00 -0.03 0.04 0.00 0.01 0.05 0.01 0.04 16 1 0.26 0.17 0.23 -0.24 -0.13 -0.22 -0.28 -0.11 -0.22 17 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 18 1 0.26 -0.17 0.23 0.24 -0.13 0.22 0.29 -0.11 0.22 19 6 0.01 0.00 0.02 0.02 0.00 0.00 0.01 0.00 0.01 20 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 22 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1412 1063.8696 1068.9668 Red. masses -- 1.6384 2.0733 2.1183 Frc consts -- 1.0829 1.3826 1.4261 IR Inten -- 0.0539 1.9145 19.0371 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 -0.06 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 0.13 0.00 -0.02 0.03 0.14 -0.12 0.03 0.00 -0.02 8 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 0.01 -0.07 -0.14 9 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 -0.03 -0.04 0.02 10 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 -0.03 0.00 0.02 11 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 -0.01 -0.07 0.14 12 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 0.03 -0.03 -0.02 13 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 -0.06 0.00 -0.06 14 1 0.16 -0.03 0.17 -0.30 0.08 0.41 0.06 0.00 0.06 15 6 0.00 0.00 0.04 -0.01 -0.01 0.03 0.08 0.03 -0.08 16 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 0.46 -0.38 -0.23 17 6 0.00 0.00 -0.04 -0.01 0.01 0.04 -0.08 0.03 0.08 18 1 0.22 0.03 0.04 -0.12 0.17 -0.15 -0.46 -0.38 0.23 19 6 0.00 0.00 0.03 0.00 0.01 -0.01 0.03 0.03 -0.05 20 8 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.07 0.00 21 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.03 0.03 0.05 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.07 0.00 23 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 -0.18 0.00 31 32 33 A A A Frequencies -- 1096.0059 1099.5813 1101.8526 Red. masses -- 1.1737 5.1320 1.6993 Frc consts -- 0.8307 3.6559 1.2156 IR Inten -- 3.2111 2.8679 9.3815 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 -0.02 0.01 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 0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 0.01 0.10 8 1 0.02 -0.03 -0.03 0.01 0.00 0.00 -0.07 0.26 0.12 9 1 -0.01 0.11 0.05 0.00 0.10 0.04 -0.12 0.17 0.27 10 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 11 1 0.02 0.03 -0.03 0.01 0.01 -0.01 0.07 0.26 -0.12 12 1 0.00 -0.11 0.04 0.00 -0.10 0.04 0.12 0.17 -0.27 13 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 -0.14 -0.11 0.02 14 1 -0.13 0.01 0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 15 6 0.05 0.03 -0.03 0.23 0.01 -0.20 0.03 0.02 0.01 16 1 -0.32 0.56 0.22 0.36 -0.23 -0.33 -0.11 -0.09 -0.14 17 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 -0.04 0.02 -0.01 18 1 -0.32 -0.56 0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 19 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 20 8 -0.01 -0.03 0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 21 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 22 8 -0.01 0.03 0.01 -0.06 0.13 0.04 0.00 0.01 0.00 23 8 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1160.6131 1167.4952 1182.3568 Red. masses -- 1.1601 1.1564 1.2247 Frc consts -- 0.9207 0.9287 1.0087 IR Inten -- 1.3498 3.2350 0.6755 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 0.05 0.00 -0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 8 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 0.02 -0.08 0.01 9 1 -0.09 0.38 0.29 -0.02 0.51 0.17 -0.05 0.10 0.12 10 6 0.05 0.00 -0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 11 1 0.09 0.35 -0.29 -0.07 -0.41 0.08 0.02 0.08 0.01 12 1 -0.09 -0.39 0.29 0.01 0.51 -0.17 -0.05 -0.10 0.12 13 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 14 1 0.12 0.02 -0.08 0.06 0.00 -0.12 -0.20 -0.06 0.38 15 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 16 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 1 0.09 0.03 0.01 0.02 0.00 0.01 0.08 0.03 0.02 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1198.6855 1203.0851 1208.2412 Red. masses -- 1.4817 1.5020 2.0197 Frc consts -- 1.2543 1.2809 1.7372 IR Inten -- 92.6770 0.8604 162.0729 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -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 -0.26 -0.09 7 6 0.01 0.01 0.01 0.00 0.04 -0.03 0.01 0.01 0.01 8 1 -0.03 0.18 0.06 -0.01 0.06 -0.04 -0.04 0.19 0.07 9 1 -0.01 0.04 0.04 0.07 -0.10 -0.15 0.01 -0.02 -0.01 10 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 -0.01 0.01 -0.01 11 1 0.03 0.18 -0.06 -0.01 -0.06 -0.04 0.04 0.19 -0.07 12 1 0.01 0.04 -0.04 0.07 0.10 -0.15 -0.01 -0.02 0.01 13 1 -0.31 0.01 0.47 0.11 -0.10 -0.22 -0.25 0.01 0.42 14 1 0.31 0.01 -0.47 0.11 0.10 -0.21 0.25 0.02 -0.42 15 6 0.01 0.02 -0.02 0.02 -0.01 0.00 -0.01 -0.03 0.02 16 1 0.11 -0.12 -0.08 -0.07 0.01 -0.03 -0.21 0.21 0.11 17 6 -0.01 0.02 0.02 0.02 0.01 0.00 0.01 -0.03 -0.02 18 1 -0.11 -0.12 0.08 -0.07 -0.01 -0.03 0.21 0.21 -0.11 19 6 0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 0.10 0.07 20 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 21 6 -0.05 -0.07 0.05 0.00 0.00 0.00 0.08 0.10 -0.07 22 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 23 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 -0.18 0.00 40 41 42 A A A Frequencies -- 1242.7599 1303.9934 1335.8878 Red. masses -- 1.1072 2.6336 1.3208 Frc consts -- 1.0075 2.6385 1.3887 IR Inten -- 3.2004 0.0533 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 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 8 1 -0.06 0.40 0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 9 1 -0.07 0.36 0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 10 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 11 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 12 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 13 1 0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 0.31 14 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 15 6 -0.01 0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 16 1 0.05 0.00 0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 17 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 18 1 0.05 0.00 0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 19 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.03 -0.05 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 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5074 1401.5487 1409.4339 Red. masses -- 8.1485 1.1166 3.5024 Frc consts -- 9.2960 1.2923 4.0993 IR Inten -- 220.3736 5.3875 1.5279 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 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 8 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 9 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.19 10 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 11 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.40 0.05 0.27 -0.27 12 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.18 13 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 14 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 15 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 17 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 19 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.33 0.22 -0.26 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 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.2050 1442.4178 1470.9424 Red. masses -- 1.1211 2.2878 6.0552 Frc consts -- 1.3229 2.8045 7.7191 IR Inten -- 3.2404 2.8765 95.7818 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 -0.08 -0.08 -0.02 -0.06 0.18 3 6 0.00 -0.01 0.00 -0.02 -0.07 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 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 8 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 9 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 10 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 11 1 0.23 0.23 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 12 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 13 1 0.00 -0.01 -0.01 0.05 -0.07 -0.03 -0.13 0.01 -0.11 14 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 16 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 18 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 19 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 21 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.1609 1665.7705 1691.7494 Red. masses -- 4.5793 9.5869 8.3912 Frc consts -- 6.4333 15.6732 14.1496 IR Inten -- 1.8889 14.2857 17.1317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.24 0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 2 6 0.17 0.01 -0.22 -0.11 -0.13 0.17 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 -0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 0.01 0.08 8 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 9 1 0.00 0.08 0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 10 6 -0.03 -0.03 0.08 0.00 -0.02 -0.02 0.03 0.01 -0.08 11 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 12 1 0.00 -0.08 0.05 0.04 0.08 -0.08 0.03 0.01 -0.04 13 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 14 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 15 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 -0.01 -0.01 16 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 -0.01 0.00 0.00 17 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 0.00 0.01 18 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 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 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6600 2176.0367 2980.7360 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1411 35.9080 5.6899 IR Inten -- 632.3301 202.3667 0.0428 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 8 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.40 0.16 -0.14 9 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 -0.18 0.38 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 11 1 0.01 0.00 -0.01 0.01 0.01 0.00 -0.40 0.16 0.14 12 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 -0.18 -0.38 13 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 15 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 16 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 19 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 20 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 21 6 -0.26 0.49 0.19 -0.23 0.53 0.17 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 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4114 3071.9305 3073.1697 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8261 5.8519 IR Inten -- 17.1027 11.7111 4.7092 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 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 8 1 0.38 0.16 -0.14 0.50 0.18 -0.13 0.50 0.18 -0.13 9 1 0.34 -0.19 0.39 -0.30 0.13 -0.29 -0.31 0.14 -0.31 10 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 11 1 0.38 -0.16 -0.14 0.51 -0.18 -0.14 -0.49 0.17 0.13 12 1 0.34 0.19 0.39 -0.30 -0.14 -0.30 0.30 0.14 0.30 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 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 -- 3165.2003 3166.3717 3186.6692 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6214 4.7515 32.5249 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 0.00 0.01 0.00 -0.01 -0.03 -0.03 0.04 5 1 0.06 -0.06 -0.07 -0.08 0.07 0.09 -0.39 0.35 0.46 6 1 -0.06 -0.05 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.10 0.66 -0.06 -0.11 0.70 -0.07 -0.02 0.11 -0.01 14 1 0.11 0.71 0.07 -0.10 -0.65 -0.06 0.02 0.11 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 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 -- 3196.8680 3224.4859 3230.5955 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6196 6.6847 IR Inten -- 59.2583 46.3324 82.8082 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 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 14 1 0.02 0.14 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.02 0.03 -0.04 0.02 0.04 -0.04 16 1 0.01 0.02 -0.02 -0.23 -0.40 0.51 -0.24 -0.42 0.53 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 18 1 0.01 -0.02 -0.02 0.24 -0.42 -0.53 -0.23 0.40 0.51 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 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 -- 1479.201102048.788812671.95975 X 1.00000 0.00001 -0.00255 Y -0.00001 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): 1.22008 0.88088 0.67544 1 imaginary frequencies ignored. Zero-point vibrational energy 486508.1 (Joules/Mol) 116.27822 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.54 178.19 200.31 241.03 315.01 (Kelvin) 337.77 371.00 517.16 562.02 642.46 720.58 798.36 837.26 865.45 970.10 1004.41 1056.81 1110.09 1154.38 1179.47 1262.64 1283.29 1397.19 1405.33 1416.98 1434.26 1523.87 1530.67 1538.00 1576.91 1582.05 1585.32 1669.86 1679.76 1701.15 1724.64 1730.97 1738.39 1788.05 1876.15 1922.04 2002.07 2016.51 2027.86 2036.16 2075.31 2116.36 2221.70 2396.67 2434.05 3019.50 3130.83 4288.61 4321.23 4419.82 4421.60 4554.01 4555.70 4584.90 4599.57 4639.31 4648.10 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= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.306 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 26.396 Vibration 1 0.597 1.973 4.430 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 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 1.125 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 0.165005D-68 -68.782502 -158.377565 Total V=0 0.281787D+17 16.449920 37.877341 Vib (Bot) 0.173444D-82 -82.760842 -190.563880 Vib (Bot) 1 0.339372D+01 0.530675 1.221925 Vib (Bot) 2 0.164852D+01 0.217095 0.499879 Vib (Bot) 3 0.146084D+01 0.164603 0.379012 Vib (Bot) 4 0.120395D+01 0.080609 0.185609 Vib (Bot) 5 0.903852D+00 -0.043903 -0.101089 Vib (Bot) 6 0.837200D+00 -0.077171 -0.177692 Vib (Bot) 7 0.754043D+00 -0.122604 -0.282306 Vib (Bot) 8 0.510115D+00 -0.292332 -0.673119 Vib (Bot) 9 0.459395D+00 -0.337814 -0.777845 Vib (Bot) 10 0.385118D+00 -0.414406 -0.954206 Vib (Bot) 11 0.327922D+00 -0.484229 -1.114978 Vib (Bot) 12 0.281491D+00 -0.550535 -1.267654 Vib (Bot) 13 0.261351D+00 -0.582775 -1.341890 Vib (Bot) 14 0.247848D+00 -0.605814 -1.394938 Vib (V=0) 0.296197D+03 2.471581 5.691025 Vib (V=0) 1 0.393035D+01 0.594431 1.368729 Vib (V=0) 2 0.222268D+01 0.346877 0.798713 Vib (V=0) 3 0.204404D+01 0.310489 0.714928 Vib (V=0) 4 0.180365D+01 0.256152 0.589812 Vib (V=0) 5 0.153293D+01 0.185523 0.427182 Vib (V=0) 6 0.147514D+01 0.168834 0.388755 Vib (V=0) 7 0.140475D+01 0.147600 0.339863 Vib (V=0) 8 0.121429D+01 0.084324 0.194164 Vib (V=0) 9 0.117900D+01 0.071515 0.164668 Vib (V=0) 10 0.113112D+01 0.053510 0.123211 Vib (V=0) 11 0.109794D+01 0.040579 0.093436 Vib (V=0) 12 0.107379D+01 0.030920 0.071196 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024510 0.056435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101865D+07 6.008024 13.833986 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000743 -0.000009914 0.000022710 2 6 -0.000046359 0.000041971 -0.000032002 3 6 0.000018688 0.000017099 0.000006216 4 6 -0.000011061 -0.000015141 0.000005772 5 1 0.000012514 0.000003351 -0.000001716 6 1 0.000003643 0.000008318 -0.000011504 7 6 0.000024254 -0.000025782 0.000016230 8 1 -0.000002484 0.000003221 0.000004617 9 1 -0.000003846 -0.000003987 -0.000000960 10 6 0.000009042 -0.000009115 -0.000007331 11 1 -0.000002321 -0.000000282 0.000003121 12 1 -0.000002483 0.000001348 -0.000002808 13 1 -0.000005962 -0.000001012 0.000000461 14 1 0.000006198 -0.000000093 -0.000003919 15 6 -0.000020885 -0.000096362 0.000021968 16 1 0.000020978 -0.000007707 -0.000005541 17 6 0.000034248 0.000094197 -0.000054851 18 1 -0.000020489 0.000010000 0.000015242 19 6 -0.000006177 -0.000009933 0.000042646 20 8 0.000002801 0.000004505 -0.000012380 21 6 -0.000035674 -0.000006420 0.000029177 22 8 0.000009334 0.000001793 -0.000006147 23 8 0.000016783 -0.000000056 -0.000029000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096362 RMS 0.000023780 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083566 RMS 0.000009332 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 --- -0.06891 0.00192 0.00419 0.00812 0.00834 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04967 0.04989 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09241 0.11053 0.11085 0.11591 0.12009 Eigenvalues --- 0.13307 0.14381 0.16820 0.17317 0.25818 Eigenvalues --- 0.30817 0.31429 0.31613 0.32106 0.33624 Eigenvalues --- 0.34302 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37293 0.38078 0.38877 0.39483 0.40229 Eigenvalues --- 0.40626 0.43483 0.50260 0.53253 0.60947 Eigenvalues --- 0.67512 1.17544 1.18485 Eigenvectors required to have negative eigenvalues: R6 R10 R18 D69 D67 1 -0.56880 -0.56788 0.14901 -0.13633 0.13621 R1 R7 R2 D1 D29 1 0.13105 0.13093 -0.12990 -0.11400 0.11392 Angle between quadratic step and forces= 72.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041271 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 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 2.63949 0.00001 0.00000 0.00000 0.00000 2.63950 R3 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R4 2.81519 0.00003 0.00000 0.00006 0.00006 2.81524 R5 2.08297 0.00000 0.00000 -0.00002 -0.00002 2.08295 R6 4.10044 0.00001 0.00000 0.00102 0.00102 4.10145 R7 2.63494 0.00001 0.00000 0.00005 0.00005 2.63499 R8 2.81525 -0.00001 0.00000 0.00000 0.00000 2.81524 R9 2.08293 0.00000 0.00000 0.00001 0.00001 2.08295 R10 4.10254 -0.00001 0.00000 -0.00108 -0.00108 4.10145 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R13 2.12813 0.00000 0.00000 0.00001 0.00001 2.12815 R14 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R15 2.12410 0.00000 0.00000 -0.00002 -0.00002 2.12409 R16 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R17 2.06464 0.00000 0.00000 0.00003 0.00003 2.06467 R18 2.66455 0.00008 0.00000 0.00018 0.00018 2.66472 R19 2.81221 -0.00001 0.00000 0.00006 0.00006 2.81227 R20 2.06472 0.00000 0.00000 -0.00005 -0.00005 2.06467 R21 2.81234 0.00001 0.00000 -0.00007 -0.00007 2.81227 R22 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R23 2.66383 0.00001 0.00000 -0.00001 -0.00001 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66385 0.00001 0.00000 -0.00003 -0.00003 2.66382 A1 2.06143 0.00001 0.00000 0.00009 0.00009 2.06152 A2 2.10791 -0.00001 0.00000 -0.00011 -0.00011 2.10780 A3 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A4 2.08902 -0.00001 0.00000 0.00005 0.00005 2.08907 A5 2.10270 0.00001 0.00000 0.00011 0.00011 2.10281 A6 1.61881 0.00000 0.00000 -0.00029 -0.00029 1.61852 A7 2.02202 0.00001 0.00000 0.00007 0.00007 2.02209 A8 1.74205 0.00000 0.00000 -0.00022 -0.00022 1.74184 A9 1.70271 0.00000 0.00000 -0.00007 -0.00007 1.70263 A10 2.08914 0.00000 0.00000 -0.00007 -0.00007 2.08907 A11 2.10290 0.00000 0.00000 -0.00009 -0.00009 2.10281 A12 1.61825 0.00000 0.00000 0.00027 0.00027 1.61852 A13 2.02212 0.00000 0.00000 -0.00003 -0.00003 2.02209 A14 1.74171 0.00001 0.00000 0.00013 0.00013 1.74184 A15 1.70256 0.00000 0.00000 0.00007 0.00007 1.70263 A16 2.06155 0.00000 0.00000 -0.00004 -0.00004 2.06152 A17 2.10138 -0.00001 0.00000 -0.00009 -0.00009 2.10129 A18 2.10771 0.00001 0.00000 0.00009 0.00009 2.10780 A19 1.92415 0.00000 0.00000 0.00001 0.00001 1.92416 A20 1.87305 0.00000 0.00000 -0.00005 -0.00005 1.87300 A21 1.98121 0.00000 0.00000 0.00005 0.00005 1.98125 A22 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A23 1.92024 0.00000 0.00000 0.00007 0.00007 1.92031 A24 1.90522 0.00000 0.00000 -0.00008 -0.00008 1.90514 A25 1.98127 0.00000 0.00000 -0.00001 -0.00001 1.98125 A26 1.92409 0.00000 0.00000 0.00007 0.00007 1.92416 A27 1.87305 0.00000 0.00000 -0.00005 -0.00005 1.87300 A28 1.92028 0.00000 0.00000 0.00003 0.00003 1.92031 A29 1.90518 0.00000 0.00000 -0.00004 -0.00004 1.90514 A30 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A31 1.56384 0.00000 0.00000 0.00038 0.00038 1.56423 A32 1.87497 0.00000 0.00000 0.00019 0.00019 1.87516 A33 1.73794 0.00001 0.00000 0.00022 0.00022 1.73816 A34 2.19884 0.00000 0.00000 -0.00006 -0.00006 2.19878 A35 2.10183 0.00000 0.00000 -0.00028 -0.00028 2.10155 A36 1.86734 0.00000 0.00000 -0.00007 -0.00007 1.86726 A37 1.87536 -0.00001 0.00000 -0.00020 -0.00020 1.87516 A38 1.56467 -0.00001 0.00000 -0.00044 -0.00044 1.56423 A39 1.73832 0.00001 0.00000 -0.00016 -0.00016 1.73816 A40 2.19854 0.00001 0.00000 0.00024 0.00024 2.19878 A41 1.86725 -0.00001 0.00000 0.00001 0.00001 1.86726 A42 2.10138 0.00001 0.00000 0.00018 0.00018 2.10155 A43 2.35362 -0.00001 0.00000 -0.00005 -0.00005 2.35357 A44 1.90327 0.00000 0.00000 0.00002 0.00002 1.90330 A45 2.02629 0.00001 0.00000 0.00002 0.00002 2.02631 A46 2.35359 0.00000 0.00000 -0.00001 -0.00001 2.35357 A47 1.90327 0.00000 0.00000 0.00003 0.00003 1.90330 A48 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MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 17:01:26 2014.